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COc1ccc(Oc2nc(Nc3cccc(C(=O)O)c3)nc(Oc3ccccc3)n2)cc1 | ir: 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 2 7 2 1 2 2 18 26 3 3 2 2 3 3 6 11 7 3 1 4 2 1 1 1 1 4 11 2 1 1 1 1 3 8 1 0 0 1 3 3 7 4 3 7 15 45 5 4 6 1 1 1 2 4 1 1 1 1 0 1 1 3 1 4 7 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 5 1 1 0 1 0 2 2 3 4 1 0 0 0 1 0 0 0 2 13 1 1 0 0 1 2 1 1 1 1 1 1 1 0 0 1 0 1 2 1 0 0 2 1 1 3 5 3 3 2 5 16 4 100 47 4 3 2 1 1 3 2 3 0 1 0 1 4 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 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 2 1 3 11 26 17 3 2 0 1 1 1 2 18 78 4 1 1 0 1 1 0 1 1 1 0 0 1 1 6 14 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 79 79 t 1H J 22 | 78 78 ddd 1H J 11 21 79 | 74 73 m 3H | 73 72 ddd 1H J 13 22 81 | 71 71 m 4H | 70 70 tt 1H J 14 75 | 69 69 m 2H | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(n2c(=N)n(Cc3ccccc3Cl)c3ccccc32)CC1 | ir: 3 3 3 6 7 7 6 3 2 7 15 2 1 4 5 5 5 3 1 1 1 0 1 1 1 0 1 1 1 1 1 4 5 14 4 10 27 100 28 39 7 7 40 55 20 2 2 4 3 1 1 1 0 3 1 1 1 5 6 2 1 1 2 2 1 2 2 2 2 2 3 9 5 1 3 11 2 2 5 3 17 9 2 1 1 4 2 4 6 41 24 3 2 1 1 1 1 3 3 3 4 3 2 2 2 5 2 2 2 4 9 11 7 3 6 14 4 5 9 9 13 7 11 25 10 4 5 3 4 8 10 14 5 6 6 3 9 8 14 2 8 5 3 3 4 5 2 0 11 1 9 82 77 2 1 4 4 0 2 1 1 2 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 2 1 3 3 3 2 5 2 3 2 5 4 10 19 19 13 29 25 14 5 2 2 1 1 1 1 1 1 1 0 1 1 6 18 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: 77 77 s 1H | 74 74 m 2H | 73 72 m 2H | 72 71 m 3H | 71 70 m 1H | 53 53 d 2H J 8 | 44 44 p 1H J 57 | 38 37 ddd 2H J 54 82 123 | 34 33 ddd 2H J 53 81 123 | 23 22 ddt 2H J 55 81 121 | 20 19 ddt 2H J 55 81 121 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1CCN1CCC3(CC1)OCCO3)NCCC2 | ir: 34 23 4 15 5 22 37 19 20 8 2 6 11 9 5 4 4 6 9 7 9 6 3 5 6 9 4 2 3 8 11 4 4 3 6 4 1 2 3 2 2 3 1 3 3 3 2 3 2 1 3 8 2 6 3 6 6 7 2 5 14 32 10 5 11 9 13 31 28 14 9 5 3 3 2 2 1 2 4 22 25 4 5 9 7 19 12 9 17 16 10 9 5 13 22 36 6 7 5 7 7 7 7 9 7 12 10 6 5 11 9 8 10 5 5 6 7 9 9 4 5 9 9 11 5 9 14 4 5 24 8 3 2 5 5 8 14 15 10 8 1 72 56 43 12 0 0 3 3 2 2 3 7 11 74 14 3 1 1 2 1 0 1 8 6 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 2 1 1 2 3 2 3 2 8 3 9 5 5 1 3 3 6 16 33 10 15 61 26 1 3 2 2 1 2 3 2 3 2 2 1 1 2 3 2 2 5 7 8 19 23 100 90 12 7 13 11 3 2 2 2 2 1 1 2 2 1 2 2 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 67 67 t 1H J 9 | 65 64 t 1H J 9 | 40 39 t 1H J 38 | 39 39 s 3H | 38 38 s 2H | 34 33 m 2H | 29 27 m 11H | 20 19 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCOC(C(=O)Nc2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)C1 | ir: 5 14 2 5 5 4 2 12 6 19 5 12 4 11 23 8 5 4 2 4 5 8 21 28 16 89 15 0 20 9 27 7 5 16 4 9 3 7 26 13 7 16 30 36 20 3 8 14 23 6 4 4 4 3 2 3 11 3 3 3 7 2 6 6 3 3 12 20 10 11 4 3 8 20 6 8 32 7 3 4 17 8 3 9 4 9 22 3 4 5 12 4 6 5 5 7 5 18 20 9 4 3 2 3 3 3 5 8 19 10 39 11 13 21 5 4 5 6 11 4 5 4 5 5 4 3 3 3 3 4 9 22 3 5 3 3 2 4 5 4 5 10 64 12 4 3 10 48 16 6 3 3 3 4 5 8 5 31 5 33 39 5 4 3 59 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 2 3 5 5 3 9 12 15 100 21 8 8 28 5 3 3 4 4 3 4 5 3 2 3 3 3 5 4 3 5 5 11 50 97 27 24 22 8 7 8 3 3 3 3 3 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; 1HNMR: 93 92 d 1H J 66 | 85 85 s 1H | 81 80 d 1H J 23 | 79 79 d 1H J 24 | 78 77 dd 1H J 14 76 | 74 74 dd 1H J 15 78 | 73 72 m 2H | 68 68 d 1H J 40 | 45 45 t 1H J 32 | 40 39 ddd 1H J 38 66 104 | 38 38 ddd 1H J 38 65 104 | 33 32 dd 1H J 31 125 | 30 30 dd 1H J 31 125 | 27 26 ddd 1H J 38 65 123 | 26 26 ddd 1H J 38 65 123 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21)C(=O)Oc1ccccc1 | ir: 1 3 3 3 1 2 2 4 4 5 3 4 3 3 3 2 5 7 2 4 1 4 12 8 8 2 1 2 2 1 1 1 2 1 1 1 1 1 1 8 14 5 2 2 2 1 3 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 2 1 1 2 1 1 3 7 7 4 2 2 1 1 1 1 2 1 2 3 2 2 1 1 1 1 1 1 2 1 1 1 1 2 7 3 2 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 4 2 1 1 1 1 2 3 2 2 1 2 1 1 1 1 1 2 4 12 15 12 9 7 2 2 5 7 5 5 3 4 4 1 1 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 5 9 9 4 2 1 2 1 1 0 1 1 0 0 2 8 100 3 1 1 2 1 1 3 7 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 dd 1H J 16 53 | 80 80 dd 1H J 17 61 | 77 77 s 1H | 76 76 s 1H | 76 75 m 1H | 75 74 m 2H | 74 73 dd 1H J 53 60 | 73 72 m 2H | 71 70 dd 1H J 22 90 | 68 68 dt 1H J 8 19 | 66 65 d 1H J 90 | 37 36 t 2H J 61 | 35 35 t 2H J 61 | 33 32 t 2H J 61 | 30 30 s 2H | 28 27 td 2H J 9 88 | 18 16 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCC(=O)C1(C)C | ir: 15 40 60 14 1 4 9 5 2 7 8 5 10 9 14 5 3 4 6 10 33 8 5 2 1 4 5 2 4 6 5 2 2 4 4 1 2 5 4 1 2 5 3 1 2 4 3 1 5 7 3 5 14 6 3 1 3 9 29 0 4 9 3 9 9 26 19 2 5 5 3 1 4 17 27 7 26 15 25 15 7 7 5 8 100 94 10 8 5 7 3 2 4 4 2 2 5 3 0 3 7 12 6 3 6 3 3 4 17 57 10 11 14 12 1 4 10 9 10 20 14 9 3 11 11 7 12 6 13 20 11 7 4 2 1 4 4 2 1 4 4 3 10 61 14 5 4 4 3 2 2 5 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 6 6 4 4 5 12 10 5 3 2 3 6 8 49 72 14 4 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 28 28 dd 2H J 42 50 | 27 26 m 2H | 25 24 s 3H | 13 12 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(-c2cnn(CCN3CCOCC3)c2)ccc1OCc1ccc(F)cc1 | ir: 4 4 2 5 4 3 2 2 4 7 12 33 11 24 26 22 9 16 25 21 55 100 14 5 5 10 5 6 25 22 5 1 1 2 2 1 5 2 2 2 3 1 1 1 3 3 4 3 8 4 9 3 6 19 21 17 15 25 7 4 2 4 9 13 17 11 9 7 18 6 2 7 9 4 8 27 23 60 24 5 10 20 7 10 18 4 7 6 3 4 11 5 1 4 6 5 21 6 6 23 5 4 3 3 2 2 2 2 6 5 1 3 2 3 9 3 3 3 2 9 11 7 4 9 11 2 16 4 3 3 5 5 3 1 3 5 6 3 2 1 1 1 1 2 2 5 29 91 24 8 9 37 13 5 3 4 2 2 2 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 2 2 2 1 3 2 1 2 4 2 1 15 24 22 45 28 16 17 13 17 3 2 5 5 17 14 3 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 d 1H J 22 | 80 79 s 1H | 76 75 dd 1H J 22 86 | 75 75 ddt 2H J 8 35 79 | 75 75 q 1H J 7 | 73 72 m 2H | 71 70 d 1H J 85 | 51 51 t 2H J 8 | 42 41 td 2H J 9 37 | 37 36 m 4H | 29 28 t 2H J 38 | 25 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=CN(C)C)C(=O)c1ccc(Cl)cc1 | ir: 20 11 2 5 7 3 4 10 12 6 8 12 16 4 3 6 54 8 2 5 5 3 3 4 4 3 3 6 7 14 4 5 15 4 4 3 5 5 6 4 16 53 45 46 9 4 6 24 19 0 5 8 4 1 9 36 92 2 5 5 7 5 8 12 5 6 9 24 14 7 7 7 5 3 6 8 6 3 5 5 5 3 6 5 21 5 8 5 6 13 95 11 2 4 11 9 3 4 7 4 3 3 6 11 17 31 17 8 4 31 51 13 4 3 8 5 12 7 8 5 2 8 10 18 10 22 39 22 17 7 7 9 30 16 5 3 3 6 6 4 2 16 60 8 8 5 3 41 4 39 4 3 8 4 4 3 3 4 6 6 12 7 7 4 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 2 3 4 3 2 4 4 3 2 3 4 3 2 3 4 3 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 3 3 3 4 3 3 4 4 4 3 3 4 4 4 4 5 4 3 6 17 11 1 92 100 50 6 17 8 7 4 4 6 4 3 3 4 3 2 3 4 3 3 3 4 4 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 3 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 79 78 m 2H | 76 75 dq 1H J 11 24 | 75 74 m 2H | 30 29 d 6H J 10 | 21 20 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(C(=O)OCC)CC(F)(F)C1 | ir: 5 7 11 11 8 6 3 6 7 5 6 30 15 12 9 6 5 2 1 2 2 1 1 3 3 2 2 2 2 1 1 3 4 1 1 2 2 2 1 2 4 2 1 2 2 0 1 2 2 1 2 4 2 1 1 3 2 0 2 3 2 3 5 2 2 1 2 3 3 4 8 4 5 4 5 7 4 1 2 2 1 1 2 2 1 2 3 8 10 24 8 5 2 5 3 3 4 2 2 2 2 2 1 2 12 46 100 15 1 3 4 6 8 11 8 12 7 16 15 3 1 3 4 2 1 3 2 2 10 4 4 2 2 6 7 5 1 4 5 3 5 5 22 3 6 4 16 73 68 9 3 0 1 2 2 0 1 2 2 0 1 3 2 0 1 2 1 0 1 2 1 0 1 3 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 4 2 3 2 1 2 3 4 6 6 4 3 2 4 11 32 37 11 6 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 42 41 q 4H J 60 | 29 28 t 3H J 119 | 13 12 t 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@]1(C)CCC[C@H](Nc2nc(Cl)ncc2F)C1 | ir: 3 3 2 2 2 4 3 2 2 5 4 6 5 11 18 24 6 6 4 4 1 4 11 11 10 8 9 18 4 9 2 5 3 2 6 5 18 45 100 40 17 8 13 7 2 3 3 2 1 2 1 1 1 1 1 2 1 2 1 0 3 1 1 1 2 2 4 1 0 1 1 1 1 1 2 3 2 3 3 1 1 2 6 3 2 1 15 1 1 1 1 1 2 2 1 1 2 1 1 2 2 1 2 2 3 2 1 5 5 2 3 5 14 32 34 22 10 5 8 10 6 6 4 3 6 11 40 15 7 8 3 5 1 2 3 1 1 3 3 4 4 7 14 2 3 35 7 0 0 2 2 3 16 51 16 12 53 5 1 2 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 2 1 0 1 2 2 4 1 3 2 2 3 3 12 9 5 1 1 0 1 0 0 1 1 1 0 2 1 0 0 1 1 1 1 2 1 1 5 8 12 6 27 33 14 14 3 2 1 1 2 1 1 1 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; 1HNMR: 81 81 d 1H J 141 | 60 60 dd 1H J 48 95 | 40 39 m 1H | 37 37 s 2H | 22 22 dd 1H J 38 137 | 20 18 m 3H | 18 16 m 5H | 12 12 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cccc(Cl)c1C#N | ir: 12 6 0 6 12 8 5 6 11 5 1 7 14 7 2 8 10 4 2 8 10 4 11 16 13 5 7 11 10 4 4 9 12 33 6 10 9 2 4 10 8 2 5 16 9 9 100 89 54 2 7 13 7 1 9 15 9 2 8 12 8 2 6 11 5 1 9 13 5 2 8 14 11 14 17 28 9 5 9 10 6 7 9 9 3 3 8 8 3 3 10 11 10 4 10 8 3 4 10 7 2 5 11 7 2 5 10 7 1 6 13 7 1 7 13 7 3 7 12 7 1 7 10 5 2 7 10 5 4 10 16 11 4 9 10 5 4 9 14 18 14 17 9 4 4 8 9 4 4 8 7 4 7 8 51 28 7 27 9 2 5 10 7 1 5 10 6 1 5 11 6 1 6 11 6 1 6 10 5 2 7 14 10 3 7 9 4 2 7 9 4 3 8 9 4 3 8 8 4 3 8 8 3 4 8 8 3 4 9 7 3 4 9 7 2 5 9 6 2 5 9 6 2 5 10 6 1 6 10 6 1 6 10 5 2 6 9 5 2 7 9 5 2 7 9 4 3 7 8 4 3 7 8 4 3 8 8 4 4 8 8 3 4 9 7 3 5 9 7 4 5 10 7 2 6 10 7 3 6 12 7 4 10 14 18 10 27 96 81 18 9 10 8 6 6 9 5 3 7 8 5 3 7 8 5 3 8 8 4 4 7 8 4 4 8 7 4 4 8 7 3 4 8 7 3 5 8 7 3 5 8 6 3 5 9 6 2 5 9 6 2 6 9 6 2 6 9 5 3 6 9 5 3 6 8 5 3 7 8 5 3 7 8 4 4 7 8 4 4 7 7 4 4 7 7 4 4 8 7 4 5 8 7 3 5 8 6 3 5 8 6 3 5 8 6 3 6 9 6 3; 1HNMR: 73 73 m 1H | 73 73 m 1H | 70 69 dd 1H J 24 70 | 42 41 q 2H J 62 | 15 14 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1scnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1I | ir: 11 15 15 30 25 19 17 17 15 13 21 22 14 6 1 3 6 2 1 3 18 7 4 7 5 2 1 3 3 1 2 7 8 2 6 4 3 2 6 8 15 16 14 27 15 4 7 7 5 1 2 4 3 4 2 4 2 0 2 5 4 1 4 11 2 2 6 15 21 4 9 7 4 3 12 14 8 5 10 12 4 3 2 4 11 65 40 11 17 68 10 7 15 30 21 6 0 4 6 22 3 28 14 16 5 22 25 5 5 8 6 4 5 7 8 3 1 15 16 9 7 4 3 3 2 3 5 8 6 6 19 28 8 6 6 7 11 4 4 24 14 7 5 0 100 21 8 6 15 4 3 1 2 4 3 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 3 2 2 3 3 2 2 3 12 24 13 5 5 7 2 5 14 14 11 11 44 86 49 13 5 3 1 2 3 2 1 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 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 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1; 1HNMR: 90 90 s 1H | 78 78 dd 1H J 13 75 | 74 73 m 2H | 70 69 td 1H J 20 72 | 66 66 t 1H J 56 | 45 45 d 2H J 9 | 42 41 td 2H J 57 170 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c[nH]c2c(OC)cc(OCc3ccccc3)cc2c1=O | ir: 5 8 3 3 3 4 5 4 3 5 5 5 2 3 2 2 1 2 2 7 6 3 2 2 5 2 3 2 1 5 6 19 14 19 9 5 2 5 4 4 15 5 44 28 12 2 3 9 24 58 12 1 2 4 4 0 1 4 8 3 2 4 3 3 4 5 4 8 13 7 3 8 3 4 6 2 3 1 3 1 1 1 1 5 1 1 1 1 2 4 1 2 1 2 1 1 1 4 4 4 3 2 0 2 3 16 3 1 2 1 1 1 2 3 1 2 1 2 2 2 6 11 21 5 5 3 2 4 5 11 6 3 28 4 3 33 2 2 4 47 11 2 3 8 1 2 2 1 1 3 6 8 5 100 22 11 29 2 2 2 2 4 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 3 5 9 5 5 39 40 3 6 10 3 3 2 1 1 1 1 1 2 2 1 1 1 2 2 1 8 7 4 3 6 25 81 13 25 4 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 d 1H J 66 | 75 75 m 2H | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 66 66 d 1H J 16 | 50 50 t 2H J 8 | 43 42 q 2H J 71 | 39 39 s 2H | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CC(F)(F)F)N=[N+]=[N-] | ir: 4 23 13 8 17 10 12 9 12 14 9 16 38 15 8 9 10 6 9 7 5 6 15 4 5 6 6 3 2 4 5 1 1 4 4 19 16 10 5 2 1 6 3 1 2 5 4 1 2 5 3 0 2 5 4 0 9 10 4 1 3 7 4 3 4 5 2 0 3 5 2 2 4 5 3 3 14 19 4 6 8 14 28 9 8 6 4 3 7 14 14 47 63 24 5 7 18 10 22 39 76 79 12 20 13 55 62 35 36 26 32 6 9 5 2 4 11 11 13 27 100 40 11 8 8 6 9 9 20 18 24 10 51 34 11 13 7 6 2 5 5 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 4 5 1 1 43 53 4 3 4 3 1 2 3 2 1 2 3 2 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 2 1 3 3 1 2 3 4 1 2 4 3 3 3 13 8 9 6 10 10 2 6 10 7 6 9 11 18 15 36 23 6 7 4 4 3 1 3 4 2 1 3 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 38 36 m 1H | 24 22 dqd 1H J 80 126 170 | 21 19 dqd 1H J 80 126 170 | 13 12 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrC(Br)=Cc1cc(-c2ccc(OCc3ccccc3)cc2)n(C2CCCCC2)n1 | ir: 0 3 3 4 2 3 11 7 6 5 3 3 4 3 4 3 2 3 4 3 2 3 3 1 2 3 4 3 7 5 5 15 15 5 3 2 3 15 12 30 21 11 16 1 3 4 2 1 2 4 4 1 4 15 5 7 20 15 12 3 3 3 1 5 5 13 10 3 14 16 3 2 7 10 20 24 3 5 7 4 11 2 2 3 5 4 2 7 4 5 2 3 7 3 3 2 3 7 5 2 2 2 1 3 6 5 1 5 5 7 6 20 12 10 15 10 7 8 8 7 7 6 3 7 6 6 7 7 7 4 2 7 9 4 3 8 7 4 3 6 21 21 52 10 5 4 36 11 6 5 5 6 11 16 6 3 5 2 3 39 5 1 4 3 17 0 1 2 1 0 1 2 2 0 2 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 1 2 2 1 2 5 5 2 3 9 5 3 4 8 11 26 32 31 74 100 71 38 14 8 4 5 3 3 2 4 2 2 2 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 77 76 m 2H | 75 75 s 1H | 74 73 m 4H | 73 73 m 1H | 71 70 m 2H | 63 62 s 1H | 51 50 d 2H J 10 | 47 46 p 1H J 37 | 21 20 dddd 2H J 37 53 79 139 | 19 17 m 4H | 16 15 m 2H | 16 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc2c(N)nc(C)c(C)c2n1CCCCN(O)C(=O)Nc1ccccc1 | ir: 8 6 6 9 6 13 10 7 8 4 6 9 6 4 7 5 4 10 6 7 3 7 5 7 7 6 5 8 9 7 14 7 10 7 6 5 4 8 11 15 43 14 16 11 11 4 6 6 6 9 9 6 6 6 4 3 4 5 2 1 3 3 2 4 7 4 6 6 18 15 3 4 6 7 6 4 4 6 5 7 3 3 1 2 4 8 11 17 5 4 4 5 10 8 5 5 4 2 2 8 4 4 17 54 12 7 4 4 4 31 26 29 17 13 17 14 17 23 31 27 20 13 14 12 10 6 7 5 8 10 3 5 16 13 14 19 8 3 3 3 6 4 7 18 15 31 39 10 11 5 5 7 9 10 24 33 5 2 3 6 17 6 3 7 13 31 7 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 2 1 3 4 10 10 8 9 17 8 16 6 6 5 10 16 14 52 72 35 46 100 37 32 15 21 6 5 49 34 23 7 5 3 8 9 26 44 5 9 6 5 6 23 44 30 26 15 5 2 4 4 2 1 2 2 1 1 4 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 s 1H | 82 81 s 1H | 75 74 m 2H | 73 72 m 2H | 70 70 tt 1H J 11 68 | 59 58 s 2H | 41 41 t 2H J 67 | 35 34 t 2H J 63 | 26 26 t 2H J 62 | 25 24 d 6H J 38 | 19 19 pd 2H J 6 68 | 18 17 m 4H | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(C)CBr | ir: 25 24 20 4 9 5 3 20 10 14 33 22 9 4 1 4 5 1 1 3 4 1 0 4 5 0 12 22 6 2 2 3 3 1 2 5 5 1 2 4 5 3 2 5 3 1 2 3 11 6 3 4 2 2 4 6 5 1 3 4 2 3 13 14 6 1 2 5 2 1 4 5 11 21 30 22 3 2 6 6 1 0 4 4 1 0 3 4 1 3 10 6 7 5 7 7 2 2 4 8 22 24 42 28 6 8 38 79 43 10 11 4 1 21 29 8 8 7 20 12 27 22 39 24 9 5 10 6 16 20 13 16 11 7 8 3 2 4 4 2 2 4 6 11 78 82 24 4 3 4 4 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 0 2 3 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 1 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 4 2 7 6 7 8 10 17 15 11 7 15 19 17 19 31 100 28 4 6 3 2 3 4 2 0 3 4 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0; 1HNMR: 42 41 q 2H J 65 | 35 35 dd 1H J 42 107 | 33 32 dd 1H J 42 108 | 26 24 m 2H | 23 22 dd 1H J 76 163 | 13 12 t 3H J 66 | 11 11 d 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCc1cc(Br)cc(Br)c1 | ir: 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 0 0 1 1 0 1 5 3 2 1 1 11 13 2 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 1 1 0 1 1 1 4 11 100 19 5 3 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 6 15 17 2 1 1 1 1 2 1 1 1 0 0 1 1 0 1 2 3 4 1 1 1 0 0 1 1 0 1 1 1 0 2 9 5 1 6 15 2 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 1 1 3 6 2 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 4 2 0 1 1 1 1 2 9 13 5 13 14 15 5 2 2 5 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 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 75 75 t 1H J 21 | 74 74 dt 2H J 9 20 | 45 45 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1C[C@H]1N(C(=O)C3CCCC3)CC[C@]2(C)C1(C)C | ir: 4 4 3 4 4 3 2 3 5 4 2 5 4 3 17 15 12 3 3 6 6 3 3 4 5 2 4 5 12 7 5 23 23 16 23 8 17 4 9 9 10 7 6 3 10 5 11 63 41 4 6 5 4 3 6 4 6 4 4 5 7 3 4 6 5 7 11 6 6 10 7 18 6 7 3 5 5 6 3 3 3 3 3 2 2 3 6 4 3 6 13 15 7 6 13 6 2 3 6 6 7 8 6 6 7 4 7 17 31 15 51 15 11 30 12 28 39 17 28 15 15 6 14 9 7 12 12 7 4 9 10 5 6 12 11 8 10 10 20 21 50 33 12 10 12 14 24 100 3 7 5 0 1 4 3 1 2 7 12 16 5 5 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 3 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 2 2 2 2 1 2 3 2 1 1 2 2 1 2 2 3 2 2 7 3 7 9 5 6 6 7 9 12 22 11 34 57 6 10 50 65 3 6 7 3 1 3 4 2 1 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 0; 1HNMR: 72 71 dd 1H J 69 78 | 68 68 dd 1H J 11 69 | 68 67 dd 1H J 12 78 | 39 38 ddd 1H J 40 66 123 | 39 38 s 3H | 35 35 m 2H | 33 32 m 2H | 30 29 dd 1H J 51 156 | 22 21 ddd 1H J 38 66 130 | 21 20 ddd 1H J 40 66 130 | 19 18 m 2H | 18 17 m 2H | 17 16 m 4H | 13 12 s 2H | 10 10 d 3H J 14 | 10 9 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)CNc1ccc(C#N)cc1 | ir: 28 13 61 43 19 13 22 10 14 9 9 17 31 43 18 23 13 26 30 12 4 13 16 8 18 17 13 13 6 8 16 19 7 10 9 25 29 22 30 19 4 5 3 8 6 10 5 5 4 3 4 5 7 6 26 44 39 36 12 13 8 5 6 5 4 10 9 13 5 28 18 10 9 8 7 4 10 19 9 7 15 8 8 8 15 20 43 64 63 70 30 15 13 8 7 10 11 13 4 21 26 11 13 16 61 87 15 5 7 7 2 4 6 2 1 3 8 7 5 7 5 13 19 10 23 19 14 17 25 24 19 9 7 5 4 8 6 7 7 9 18 16 13 10 7 8 12 17 100 97 56 18 16 32 15 7 5 3 2 4 3 13 16 11 4 1 2 4 2 0 2 3 2 1 2 3 2 1 3 3 2 2 56 5 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 2 3 3 2 2 3 3 1 2 3 3 2 3 2 2 1 3 4 5 5 4 4 4 1 5 5 4 2 7 13 8 6 16 24 80 56 23 31 20 16 13 18 32 23 21 20 7 8 7 10 3 5 5 4 4 16 22 34 38 57 51 97 71 32 22 9 7 6 4 4 4 3 3 3 3 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 76 75 m 2H | 68 67 m 2H | 47 46 t 1H J 62 | 39 38 m 1H | 35 34 ddd 1H J 41 63 134 | 32 31 ddd 1H J 40 62 132 | 28 28 d 1H J 48 | 12 12 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(OCC)c1ccc(C(=O)c2ccc(F)cc2)cc1 | ir: 10 9 9 2 2 6 2 3 9 2 19 2 0 2 8 3 13 2 1 1 0 5 1 0 0 3 3 8 16 3 3 2 0 1 4 3 2 6 16 7 8 1 1 1 2 2 3 5 9 3 3 8 12 10 7 3 22 2 8 6 1 1 0 1 10 1 6 15 3 7 5 3 7 5 13 26 21 10 68 18 15 21 6 1 0 1 1 2 7 30 3 1 0 1 2 5 3 1 1 3 7 5 2 1 0 0 0 0 0 0 0 0 1 1 1 5 8 4 8 5 9 3 1 8 10 12 26 2 8 1 0 0 0 0 1 0 1 0 2 42 32 2 1 2 1 1 1 6 15 6 3 4 3 2 0 1 0 0 0 0 0 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 1 1 1 1 2 2 3 6 7 11 28 100 22 3 3 2 2 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 77 m 6H | 73 72 m 2H | 42 41 dq 4H J 69 84 | 13 13 t 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)c1ccc2c(c1)CCc1cccnc1O2 | ir: 4 3 5 4 8 4 10 8 16 9 5 6 3 1 1 1 1 2 3 2 3 2 1 5 9 5 10 2 2 2 6 5 3 2 5 7 4 9 38 27 16 6 3 12 2 3 1 5 2 0 2 2 3 10 72 19 3 2 2 2 3 2 13 5 3 14 11 1 4 9 6 4 2 4 4 4 5 4 2 3 2 2 3 11 12 7 3 6 3 3 3 3 4 4 8 14 10 9 6 1 3 4 17 4 2 2 2 1 1 1 2 4 9 16 11 11 3 4 6 5 4 5 11 6 2 6 5 6 9 14 22 25 7 8 5 1 1 1 10 21 5 2 8 66 14 21 13 3 3 5 11 2 3 6 50 29 28 6 1 1 1 1 2 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 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 2 2 1 2 3 2 1 3 4 6 1 4 14 40 4 21 100 52 32 10 4 2 2 1 2 1 1 0 0 1 1 0 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; 1HNMR: 83 83 dd 1H J 20 44 | 74 73 m 2H | 72 72 dt 1H J 9 82 | 71 70 p 1H J 9 | 70 70 dd 1H J 44 79 | 42 41 qd 2H J 34 62 | 38 37 m 1H | 31 30 m 1H | 31 30 s 3H | 15 14 d 3H J 75 | 12 11 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1cc(OC)ccc1Br | ir: 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 9 4 2 1 1 1 1 1 1 1 2 2 2 1 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 3 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 0 0 1 1 2 10 5 1 1 2 7 1 1 1 1 1 1 3 5 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 4 3 3 5 100 17 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0; 1HNMR: 74 74 d 1H J 84 | 67 67 m 2H | 38 38 s 2H | 27 26 td 2H J 9 64 | 17 16 qt 2H J 65 76 | 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. |
COC(=O)Cc1cccc(Oc2ccc(C(F)(F)F)cc2C(OC)OC)c1 | ir: 12 8 3 9 4 4 4 3 2 2 2 2 2 3 1 1 4 1 1 2 1 2 2 3 5 4 1 2 3 2 5 21 15 1 2 3 3 2 3 6 2 5 9 4 3 6 8 39 6 5 3 1 3 10 68 33 7 5 3 2 2 4 4 4 8 5 23 21 29 18 2 4 5 4 4 1 3 7 5 12 13 15 7 4 2 1 3 16 7 33 14 12 8 5 2 5 3 5 12 20 45 20 45 8 2 1 1 3 4 1 1 7 30 29 9 6 6 5 9 10 13 7 12 5 7 10 10 10 9 7 2 4 2 1 1 2 2 2 1 4 22 17 25 41 48 39 8 2 2 4 14 4 21 5 5 31 9 3 1 1 3 3 15 1 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 2 5 2 3 1 4 2 2 8 14 23 11 16 100 70 37 14 3 4 3 2 2 1 3 2 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 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: 78 77 dp 1H J 9 18 | 77 76 m 1H | 73 73 t 1H J 79 | 72 72 d 1H J 76 | 71 71 ddt 1H J 9 21 87 | 70 69 ddd 1H J 12 22 81 | 68 68 tt 1H J 9 22 | 56 55 qd 1H J 11 24 | 37 36 s 2H | 36 36 t 2H J 9 | 34 34 d 6H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1ccccc1N1CCN(CC2COc3ccccc3O2)CC1 | ir: 12 12 15 12 23 13 8 12 7 10 10 11 17 14 10 9 15 7 3 8 5 7 8 4 1 3 6 10 7 15 5 2 2 2 3 4 2 2 4 2 6 17 100 29 10 8 6 9 3 4 3 5 1 1 6 16 6 1 4 39 9 10 2 6 5 8 3 10 13 9 15 11 22 1 21 34 8 7 13 21 86 37 54 74 27 47 35 29 24 21 39 17 11 21 8 6 10 14 11 14 9 10 4 9 6 5 6 4 2 1 2 2 1 2 1 1 2 3 3 2 1 3 1 3 4 5 11 6 3 2 2 2 1 2 3 6 15 23 19 3 6 3 15 9 28 24 3 2 26 65 0 3 2 1 1 2 1 1 2 3 14 1 1 1 0 1 1 0 0 1 1 0 0 1 0 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 3 4 9 5 4 3 3 5 2 8 11 12 13 25 88 72 15 10 8 3 15 26 61 17 8 2 4 2 2 2 2 1 1 1 1 1 1 1 2 1 1 2 2 0 1 1 1 1 1 2 1 0 0 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 ddt 1H J 9 19 81 | 72 71 m 2H | 69 68 m 4H | 67 67 dd 1H J 16 71 | 47 47 m 3H | 44 43 dd 1H J 44 117 | 42 41 dd 1H J 44 117 | 35 34 t 1H J 59 | 33 32 m 5H | 31 30 dd 1H J 46 121 | 28 27 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(c2c(Cl)cccc2C#CC(OCC)(OCC)OCC)CCOCC1 | ir: 5 4 5 27 8 6 3 4 5 9 8 15 9 5 15 18 11 8 5 5 7 13 7 3 2 3 4 4 3 3 3 3 3 6 4 2 2 5 5 3 5 7 7 33 59 10 5 3 5 17 34 13 6 3 3 6 6 14 6 8 6 7 5 8 8 3 4 3 4 7 6 4 15 25 19 37 51 10 70 21 5 6 4 4 4 4 4 11 42 6 7 20 23 19 14 7 10 12 19 26 19 50 28 31 31 34 13 10 4 12 9 16 38 45 11 23 29 26 21 6 4 7 8 6 8 7 5 10 39 36 2 13 13 9 5 6 8 5 9 76 7 4 4 9 20 16 11 21 1 6 5 0 2 5 3 2 16 8 4 1 2 4 3 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 3 13 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 4 7 9 11 6 8 6 5 14 10 8 8 9 6 10 10 15 75 25 23 100 25 12 7 6 4 5 3 5 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 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 2 2; 1HNMR: 74 73 m 3H | 43 42 q 2H J 60 | 39 38 ddd 2H J 37 64 115 | 38 37 ddd 2H J 38 65 115 | 37 37 q 6H J 51 | 26 26 ddd 2H J 38 64 139 | 24 23 ddd 2H J 38 64 139 | 13 13 t 9H J 52 | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(NC(=O)CNc2ccc(F)c(F)c2)c1C | ir: 7 12 7 10 12 10 6 5 5 14 18 14 13 20 31 17 10 11 13 14 8 8 15 13 19 9 4 3 3 5 13 12 38 36 21 10 9 24 8 1 3 7 7 5 4 7 15 44 22 10 7 2 15 44 28 21 3 2 2 1 6 2 3 2 20 65 18 11 10 3 2 2 4 5 2 5 4 3 2 2 4 4 2 1 2 2 2 1 8 9 6 3 5 4 6 5 7 8 23 9 5 2 2 2 3 15 34 2 4 3 2 4 6 5 12 8 17 8 7 10 13 17 17 6 2 4 3 2 6 2 2 3 2 2 3 3 6 8 8 17 34 71 61 35 37 58 32 38 28 20 50 22 18 20 18 10 3 4 10 24 5 2 16 27 3 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 3 1 1 4 2 2 4 5 15 24 28 83 42 41 7 3 4 4 2 3 2 3 3 2 3 2 3 3 4 7 9 9 15 19 28 59 100 81 45 8 6 3 1 2 3 2 0 1 2 1 1 1 1 1 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 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; 1HNMR: 92 91 s 1H | 77 77 ddd 2H J 11 81 135 | 74 73 t 1H J 81 | 72 72 ddd 1H J 47 90 102 | 69 68 ddd 1H J 22 37 90 | 65 65 m 2H | 40 40 d 2H J 57 | 39 39 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1CCC(c2c(N)cnn2C)CCC1NC(=O)OC(C)(C)C | ir: 4 29 100 39 50 61 22 12 13 7 11 8 5 6 7 7 2 2 2 2 1 4 5 2 0 10 12 14 43 29 15 22 14 4 3 5 4 13 4 3 6 3 1 2 2 2 1 1 3 4 3 4 6 4 2 4 3 3 2 6 2 3 5 2 2 1 6 4 6 7 3 2 1 1 3 2 2 7 4 10 6 6 6 5 1 1 1 1 1 2 7 4 1 1 2 8 10 3 5 3 1 1 2 1 1 2 4 3 3 9 14 18 13 10 7 4 4 7 7 5 5 6 4 6 4 6 5 5 5 6 6 9 6 4 2 1 1 2 5 1 1 4 2 7 19 52 9 5 12 95 65 11 20 7 3 1 2 2 4 16 96 17 7 2 2 2 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 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 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 1 1 1 2 1 1 1 1 0 1 1 2 1 1 3 3 3 3 4 3 3 4 3 4 5 9 6 17 11 2 3 2 1 2 3 1 0 1 2 2 1 2 2 1 0 2 4 4 17 83 4 3 3 7 31 70 6 9 10 8 19 98 4 3 2 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 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 1 0 0 0 0 0 0 0 1 0 0; 1HNMR: 70 70 s 1H | 49 49 d 1H J 78 | 37 36 m 6H | 36 35 m 1H | 33 33 d 3H J 15 | 32 31 p 1H J 75 | 21 16 m 9H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C(Cl)C(=O)Nc1ccccc1 | ir: 5 4 1 2 2 1 1 3 8 3 1 5 11 5 4 6 10 17 7 5 3 3 2 4 4 3 4 7 11 12 8 6 6 4 6 11 4 12 19 27 34 39 30 22 9 6 4 5 5 2 2 2 2 1 3 3 3 6 6 4 2 2 2 2 2 2 3 5 4 17 8 8 3 3 3 3 2 3 3 4 2 2 2 2 1 1 2 2 2 2 3 3 6 5 6 2 2 2 1 2 2 16 9 11 19 4 4 3 2 3 3 3 3 4 5 7 5 4 6 4 4 5 7 7 13 21 16 10 2 3 3 2 3 3 4 7 4 3 2 3 7 30 16 34 19 33 99 100 2 9 5 2 6 35 17 3 2 2 2 4 42 51 5 0 2 4 2 0 1 3 1 0 1 3 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 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 6 3 3 4 2 2 4 3 2 4 9 10 14 5 12 14 12 19 33 41 5 9 9 4 2 2 3 2 3 2 2 3 3 3 3 3 5 7 7 4 9 31 60 35 14 4 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 87 87 s 1H | 75 75 m 2H | 75 74 m 2H | 72 71 tt 1H J 11 68 | 55 54 q 1H J 15 | 23 23 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCCCCOC(C)C(O)CO | ir: 1 18 33 19 36 45 52 52 34 14 15 17 13 8 11 3 5 3 3 2 3 1 1 2 1 1 1 2 2 1 1 1 1 1 2 2 4 2 3 2 4 4 2 4 1 2 2 1 2 3 2 2 3 4 2 3 1 2 1 3 2 2 3 2 1 2 2 4 7 4 7 6 4 7 5 6 13 34 10 6 9 2 3 3 7 12 45 13 29 47 40 11 6 3 5 10 2 3 2 1 1 1 3 2 3 5 1 4 8 6 9 3 10 5 10 12 10 7 13 9 7 4 3 2 1 1 1 1 1 2 3 2 2 2 1 1 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 1 1 0 0 0 1 0 1 1 1 1 1 1 1 0 0 1 0 0 1 1 1 0 0 1 1 1 2 2 1 2 4 9 4 2 1 3 2 3 4 14 12 6 1 2 1 1 1 2 4 4 15 100 48 11 3 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 43 43 m 1H | 38 37 m 1H | 37 36 qdd 3H J 22 35 56 | 36 35 m 2H | 35 34 dt 1H J 66 112 | 16 15 m 2H | 14 12 m 29H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1CCCCCC1 | ir: 1 1 1 1 3 2 2 2 1 2 1 2 2 4 3 4 8 6 14 21 26 44 39 16 7 9 7 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 3 4 5 6 25 33 9 3 4 3 1 1 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 3 8 14 7 7 4 2 2 2 2 2 2 2 2 1 2 2 1 1 1 1 1 2 1 2 2 2 2 2 1 1 1 2 2 4 10 11 10 10 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 1 2 6 4 2 2 3 1 0 1 2 1 0 3 7 93 100 15 2 4 4 1 0 1 2 0 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; 1HNMR: 24 23 p 1H J 73 | 19 18 m 2H | 16 14 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)c1ccc(C)c(C(=O)O)c1 | ir: 2 2 2 5 4 3 4 4 2 5 5 6 6 14 7 3 3 4 5 8 26 53 100 38 11 6 7 4 2 3 3 1 2 3 9 5 7 11 5 1 3 3 3 1 2 3 2 2 3 4 3 1 2 6 9 6 2 2 2 3 3 3 1 1 2 3 3 2 10 4 4 1 4 3 7 11 6 21 14 5 6 6 4 6 3 5 4 7 5 4 1 2 4 2 1 1 2 2 1 1 2 2 1 3 10 22 7 2 3 3 3 2 3 1 1 3 8 5 8 4 6 8 5 9 6 8 5 4 3 4 3 4 4 3 2 6 7 10 2 3 3 2 2 23 24 7 3 2 25 31 5 10 12 4 2 1 3 2 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 3 2 2 1 2 2 2 2 3 7 12 9 18 54 14 5 3 3 2 0 3 6 58 80 50 6 3 3 1 0 2 2 1 0 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 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 1 1 1 1 1 1 1 1 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: 82 82 d 1H J 22 | 78 77 dd 1H J 22 86 | 73 72 dq 1H J 10 86 | 30 29 q 2H J 76 | 25 25 d 3H J 11 | 12 12 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CCSC)NC(=O)C=Cc1ccccc1F | ir: 6 4 5 2 2 4 2 1 1 1 1 1 1 3 1 1 8 1 1 1 1 5 18 3 3 6 11 12 1 1 1 5 6 13 20 3 4 10 26 47 6 21 64 100 2 2 2 1 1 1 1 2 2 0 2 1 1 0 2 1 1 1 1 6 1 1 2 4 5 19 7 3 1 1 4 7 2 2 8 18 30 11 5 5 4 1 1 1 1 1 2 2 16 2 2 2 4 2 3 2 1 2 4 6 8 11 3 4 3 3 6 3 1 4 3 5 6 3 14 6 5 5 10 4 2 2 2 2 2 1 3 6 9 4 2 4 6 17 4 4 3 10 30 36 7 40 14 32 16 6 3 1 1 1 4 1 2 2 1 1 0 1 1 0 1 2 2 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 0 0 0 1 1 0 0 0 1 1 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 2 8 3 3 3 2 2 6 2 6 8 21 16 7 59 23 3 2 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 19 55 7 3 2 2 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 77 76 m 2H | 76 75 tdd 1H J 13 40 80 | 73 73 ddd 1H J 14 83 94 | 72 71 m 2H | 65 64 d 1H J 161 | 43 42 dt 1H J 51 88 | 37 37 s 2H | 27 26 dt 1H J 61 143 | 26 25 dt 1H J 62 143 | 21 20 dtd 1H J 51 62 132 | 21 20 s 3H | 19 18 dtd 1H J 51 62 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(O)cc(OCc2ccccc2)c1 | ir: 2 2 2 2 3 2 3 6 4 3 2 3 4 4 2 3 3 4 3 3 3 3 2 3 4 3 3 3 3 2 6 5 9 4 3 3 3 4 5 25 9 5 3 4 4 3 3 3 2 2 2 2 3 3 2 2 2 2 3 3 4 5 6 13 5 4 26 32 18 19 6 15 16 3 3 3 3 4 8 7 17 100 59 0 5 4 2 2 6 5 2 2 3 4 15 10 7 4 5 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 2 2 3 3 3 4 3 4 3 3 3 3 4 4 4 3 3 2 4 3 15 18 5 3 3 3 2 3 6 12 9 5 5 3 3 3 3 5 11 2 3 3 3 2 4 28 26 7 4 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 2 3 2 2 2 3 3 2 3 4 10 7 23 62 39 18 6 3 4 6 7 11 9 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 74 73 m 4H | 73 73 m 1H | 64 64 dt 1H J 12 24 | 64 63 t 1H J 22 | 63 62 t 1H J 19 | 60 60 s 1H | 50 50 d 2H J 9 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccc(C(F)(F)C(=O)O)cc1 | ir: 5 11 1 2 1 2 3 3 7 13 4 5 17 5 5 6 16 100 7 21 34 35 34 25 4 4 4 1 2 1 1 1 1 2 2 7 7 2 1 1 1 3 1 1 1 1 1 0 1 1 1 0 2 7 60 13 4 2 3 4 2 0 1 3 3 26 2 1 2 1 1 2 2 1 3 6 13 18 28 13 43 16 18 15 74 20 22 16 14 2 2 1 1 1 1 1 3 2 1 38 13 6 3 3 2 19 10 5 7 25 9 6 2 3 2 3 3 5 4 4 3 7 2 3 2 4 13 1 2 1 1 1 0 1 1 1 1 1 1 1 2 3 3 9 5 7 3 11 17 4 1 1 1 2 0 1 1 0 0 1 1 1 0 0 1 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 0 0 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 3 2 2 1 1 1 1 0 1 1 1 2 1 11 22 6 5 23 53 7 2 1 1 1 3 3 4 53 35 5 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 77 77 dt 2H J 18 109 | 33 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCc2ccccc2)ccc1CBr | ir: 2 1 1 2 2 2 2 3 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 4 7 3 1 1 2 5 4 5 9 20 34 6 3 1 2 0 1 2 1 0 1 1 2 3 18 8 3 1 2 2 3 2 1 3 3 3 11 15 5 9 10 8 4 3 1 1 1 1 3 1 1 1 1 2 2 2 7 1 4 7 2 1 2 3 10 4 1 4 3 2 1 1 1 1 2 1 3 2 2 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 2 1 5 14 4 2 1 1 1 1 9 8 3 2 6 2 2 4 8 2 6 3 7 1 0 1 1 0 1 4 2 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 0 1 1 2 1 3 6 8 35 20 100 33 8 6 2 2 2 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 73 m 4H | 73 73 m 1H | 71 70 dt 1H J 9 85 | 68 67 m 2H | 51 50 t 2H J 9 | 46 45 d 2H J 10 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCNc2c(C)c(C)c3c(c2C)C(c2ccc(C(C)C)cc2)C(C)(C)O3)cc1 | ir: 4 5 6 4 9 10 8 7 6 6 7 14 0 18 5 10 21 19 7 6 6 11 17 9 8 7 8 4 7 10 3 6 8 4 1 3 2 11 14 3 2 1 2 6 6 4 1 2 2 2 4 6 8 22 82 32 30 8 3 2 6 5 10 5 7 13 7 3 6 26 6 1 3 5 3 2 2 4 1 1 2 1 1 1 2 3 2 8 5 3 2 2 2 3 12 13 10 4 4 8 2 2 1 1 2 1 9 4 4 7 9 3 5 6 3 5 13 6 12 11 8 19 13 20 17 9 14 9 9 33 10 3 5 4 3 3 2 3 3 23 42 30 6 5 3 3 12 27 100 35 11 9 19 19 2 5 4 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 4 5 2 2 2 1 2 4 2 2 3 13 8 35 40 20 62 41 24 4 6 4 4 2 3 2 6 1 2 2 2 2 2 3 1 3 8 8 3 10 9 22 31 42 5 7 6 2 1 2 2 2 1 1 2 1 1 1 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 4H | 70 70 dt 2H J 9 85 | 69 68 m 2H | 62 61 t 1H J 44 | 42 42 ddp 1H J 9 16 23 | 38 38 s 2H | 36 35 td 2H J 44 52 | 30 29 tt 2H J 9 53 | 29 28 m 1H | 23 22 s 2H | 21 21 d 6H J 53 | 15 15 d 3H J 16 | 14 14 d 3H J 14 | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSC(=S)N1[C@@H](CO)Cc2c([nH]c3ccccc23)[C@H]1C | ir: 12 23 14 12 3 8 12 10 14 9 11 9 2 6 6 5 2 6 8 6 2 6 8 2 2 9 14 26 8 20 14 1 2 9 6 2 4 6 4 1 3 24 32 65 11 4 4 1 4 5 4 1 3 6 3 1 3 6 7 5 7 7 3 2 4 5 3 1 6 15 38 8 10 8 4 5 5 7 3 2 8 6 6 4 12 11 7 10 16 63 100 49 38 16 9 8 13 26 4 10 13 18 2 5 11 7 4 34 21 33 11 8 8 5 6 14 20 10 6 6 7 4 2 5 7 2 1 13 7 13 19 9 6 7 8 19 11 6 5 8 5 2 4 6 10 9 3 6 5 1 2 5 4 35 11 11 6 2 3 4 4 11 3 5 3 0 2 5 3 0 3 5 2 0 3 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 4 4 1 1 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 4 1 3 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 1 1 4 4 2 3 4 4 2 2 4 4 2 2 7 4 2 3 5 5 3 5 7 4 2 5 8 7 19 17 26 19 24 47 12 6 1 7 16 30 24 7 5 3 3 4 5 2 1 5 5 4 3 6 5 5 10 25 65 47 33 10 8 5 3 5 4 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 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 86 86 s 1H | 75 75 m 1H | 73 73 m 1H | 72 71 m 2H | 53 52 qd 1H J 26 71 | 45 44 m 1H | 41 40 dt 1H J 59 108 | 39 38 dt 1H J 60 109 | 38 37 t 1H J 57 | 32 31 dd 1H J 54 147 | 29 28 dd 1H J 82 147 | 27 26 s 2H | 16 15 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)C=CC1CCCCC1 | ir: 9 10 6 12 17 7 2 7 11 6 2 7 11 5 1 9 9 5 10 31 23 29 18 24 13 4 4 7 9 2 3 8 8 2 3 13 9 7 6 11 13 4 4 10 6 1 5 9 7 2 6 12 7 6 9 12 8 0 8 9 6 1 6 9 5 1 6 8 6 5 6 7 4 2 7 10 4 8 11 17 33 100 28 99 43 9 18 24 28 6 9 7 2 5 9 7 2 4 9 10 4 5 18 9 4 6 16 15 11 27 44 18 56 36 19 10 10 17 13 8 5 11 13 9 16 12 25 23 38 70 19 20 21 27 53 71 31 71 36 53 8 12 10 3 3 8 8 3 2 8 6 2 3 8 6 2 3 8 6 1 8 24 17 2 5 8 5 0 4 8 4 0 4 8 4 1 5 8 4 1 5 8 4 1 6 8 4 2 6 7 3 2 6 7 3 2 6 6 3 2 6 6 2 3 7 6 2 3 7 6 2 3 7 5 1 3 7 5 1 4 7 5 1 4 8 5 1 4 8 4 1 5 8 4 1 5 8 4 2 5 7 4 2 5 7 3 2 6 7 3 2 6 7 3 2 6 6 3 3 7 6 2 4 7 6 3 4 8 9 5 7 9 8 7 10 12 13 8 11 25 15 43 28 62 68 62 53 53 24 5 9 9 6 2 6 8 4 2 5 7 4 2 6 7 4 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 2 3 6 5 2 4 6 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 4 1 4 7 4 2 5 7 4 2 5 7 4 2 5 6 3 2 5 6 3 3 5 6 3 3 6 6 3 3 6 5 3 3 6 5 3 3 6 5 2 4 6 5 2 4 7 5 2 4 7 4 2 4 7 4 2; 1HNMR: 69 68 ddq 1H J 9 77 152 | 63 62 dd 1H J 13 152 | 26 25 dpd 1H J 13 59 72 | 16 13 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1(Br)NC=CS1 | ir: 1 1 1 0 0 0 0 0 0 0 1 5 2 3 1 1 0 0 5 5 1 2 23 27 6 1 2 1 1 1 0 0 1 0 0 0 0 1 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 0 0 0 0 0 1 0 0 0 2 3 1 0 1 4 5 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 1 4 2 0 0 1 1 1 11 11 22 3 0 1 5 1 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 2 0 0 0 0 0 0 2 2 100 2 1 0 0 0 0 0 0 1 1 0 1 8 40 5 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 71 71 dd 1H J 44 55 | 59 59 d 1H J 44 | 58 58 d 1H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nnc2c(C(=O)O)cc(N(C)[C@@H](C)c3ccccc3)nn12 | ir: 5 5 5 5 6 7 6 6 8 10 6 8 7 6 6 10 8 7 12 8 9 4 20 41 24 17 9 4 5 8 7 7 15 7 9 6 5 7 9 8 6 8 19 4 5 8 6 4 5 6 5 4 7 6 6 4 5 6 6 4 6 9 5 4 5 6 7 7 9 10 6 5 8 9 11 13 11 17 12 17 11 9 7 7 6 6 6 5 7 11 8 6 7 7 9 7 10 7 5 6 7 6 4 5 6 6 4 5 6 5 5 7 8 6 5 6 7 8 11 10 7 9 7 9 7 6 5 6 6 5 6 8 11 7 8 26 20 5 6 7 6 6 8 13 13 11 11 100 14 6 7 6 6 5 6 5 5 5 5 6 5 5 5 5 9 7 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 6 5 4 5 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 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 6 5 5 5 6 6 5 5 6 5 5 5 6 6 5 5 8 7 5 10 8 8 34 20 14 7 4 6 8 5 0 53 85 8 7 5 4 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 81 80 s 1H | 73 72 m 5H | 48 47 m 1H | 31 31 d 3H J 14 | 28 28 s 2H | 15 15 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(N)CO | ir: 1 2 2 2 2 2 4 2 2 8 9 15 24 21 32 12 6 12 11 8 6 3 3 1 2 5 4 2 5 1 2 2 2 1 2 2 1 1 1 1 1 2 2 3 3 3 2 1 1 1 1 1 1 1 1 4 7 5 6 2 7 14 10 10 6 10 23 12 13 30 13 2 8 3 2 1 2 7 5 15 15 15 12 4 8 11 27 65 69 17 5 4 1 2 3 3 4 3 2 1 0 1 1 1 0 1 1 1 1 1 1 1 2 3 2 2 2 1 1 5 4 2 2 2 3 3 5 6 13 21 20 23 16 5 11 4 1 1 1 0 1 1 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 3 2 2 1 1 1 2 1 2 3 92 100 41 49 5 2 3 6 17 11 19 10 9 7 7 10 50 74 7 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 37 36 ddd 1H J 42 51 125 | 35 35 dd 1H J 44 123 | 34 34 ddd 1H J 42 52 126 | 33 32 m 2H | 32 32 s 2H | 31 30 tt 1H J 43 67 | 28 28 d 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1ccc(NC(=O)CCl)c(Cl)c1 | ir: 17 24 0 6 9 5 2 3 4 3 3 4 6 3 3 3 4 15 7 4 3 3 3 3 3 2 2 3 3 3 3 3 4 5 3 4 11 6 5 5 4 3 3 5 7 4 14 7 5 2 6 7 6 4 14 25 14 2 3 3 3 3 3 0 34 3 8 13 5 3 4 4 3 3 4 4 4 5 14 9 19 26 22 9 38 62 100 10 28 22 5 4 6 6 8 12 7 5 21 19 2 8 9 4 3 4 4 4 4 5 5 3 3 5 11 8 6 34 46 39 9 7 7 17 5 3 3 3 2 3 3 3 3 3 5 10 3 3 3 3 3 3 3 3 4 5 18 6 7 19 7 12 11 14 6 3 3 3 3 2 4 6 3 3 3 3 3 2 3 3 2 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 3 3 3 2 2 3 3 2 3 3 3 3 3 3 4 3 3 4 6 2 4 18 12 3 3 3 3 3 3 3 3 2 3 3 2 3 4 4 5 8 40 15 7 5 12 72 42 9 6 5 4 3 3 3 3 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 94 94 s 1H | 81 80 d 1H J 97 | 79 78 d 1H J 22 | 77 77 dd 1H J 22 97 | 63 63 s 2H | 42 42 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(O)(CC)c1nnc(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)o1 | ir: 12 11 9 5 2 15 36 16 17 11 6 6 6 4 2 2 7 5 4 3 3 2 4 3 3 5 3 6 1 2 2 1 2 2 3 3 6 2 3 2 2 3 2 2 2 2 2 1 2 4 2 2 3 4 14 15 5 3 3 2 3 4 8 15 7 7 6 8 3 6 2 3 3 2 4 10 3 2 2 2 1 2 3 7 3 3 13 41 7 5 4 24 4 6 5 3 4 3 1 1 2 2 2 2 2 5 3 3 3 2 8 2 6 8 5 4 11 4 3 5 9 6 7 9 7 4 3 2 2 3 4 2 3 2 3 2 23 4 2 2 3 6 28 3 32 13 43 10 51 8 4 4 3 2 3 2 2 2 9 2 2 1 2 3 4 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 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 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 3 1 2 2 4 2 2 2 2 1 2 3 3 10 11 7 14 27 23 9 6 5 4 2 19 100 4 3 1 1 3 2 2 3 2 2 1 2 2 2 7 11 61 43 4 2 3 2 1 1 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 77 77 m 2H | 76 76 d 1H J 83 | 74 74 dt 1H J 8 17 | 73 72 m 3H | 63 62 s 1H | 61 61 t 1H J 59 | 49 48 dt 2H J 9 59 | 38 37 s 1H | 22 21 dq 2H J 75 165 | 20 19 dq 2H J 76 165 | 10 9 t 6H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)N=C(NC(=O)NCC)SC | ir: 6 8 6 7 7 6 5 7 6 7 8 9 8 7 7 9 5 7 6 10 10 8 18 12 10 9 10 14 12 10 10 11 9 37 26 12 25 66 95 61 55 24 9 13 10 5 7 10 11 6 7 6 6 6 7 10 7 7 7 7 7 5 6 6 6 6 6 6 5 5 6 7 7 5 5 7 6 6 6 6 5 5 5 5 5 5 6 6 6 5 5 5 6 6 6 6 5 6 6 14 14 6 12 15 13 8 13 10 9 8 8 10 11 9 12 8 8 8 7 10 12 9 7 7 7 6 5 10 8 6 6 9 12 8 6 6 7 5 5 6 8 7 18 18 21 40 17 15 11 14 13 100 68 37 18 0 3 11 7 2 5 9 6 3 5 9 6 3 5 7 5 3 5 7 5 3 5 7 5 4 5 6 5 4 5 6 5 4 5 6 5 4 6 6 5 4 6 6 4 4 6 6 4 5 6 6 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 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 6 6 6 6 6 5 5 7 6 5 5 6 6 5 7 9 10 8 8 7 5 5 6 6 5 5 6 7 6 5 6 8 6 5 7 7 6 5 8 9 7 17 30 84 48 15 13 11 10 8 6 6 6 6 5 5 5 5 5 5 5 5 6 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 74 73 t 1H J 44 | 70 70 t 1H J 38 | 34 33 qd 2H J 43 58 | 32 32 qd 2H J 39 61 | 26 25 s 2H | 13 13 t 3H J 58 | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn(-c2cc(Oc3cnc(NC(=O)N4CCN(C)C4=O)cc3C)ccn2)cn1 | ir: 3 6 12 9 15 5 7 12 9 9 10 5 10 7 9 9 8 9 8 9 21 7 10 4 4 3 2 2 2 2 3 3 2 4 7 25 23 24 10 1 3 3 3 1 2 5 2 2 4 1 1 0 0 2 1 1 3 3 11 12 2 7 1 1 3 11 8 6 9 28 30 18 2 5 7 3 18 19 4 2 2 5 3 16 37 11 3 4 13 5 12 9 61 14 82 19 7 30 16 3 3 36 18 10 40 36 45 18 12 6 7 7 23 26 11 17 19 12 12 13 4 6 8 10 14 7 12 8 3 4 3 6 5 6 2 5 8 16 25 4 4 3 5 8 6 5 12 30 29 50 18 13 5 13 4 2 2 0 1 2 1 15 6 9 1 1 2 6 17 11 5 2 1 0 2 14 22 7 1 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 0 1 1 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 3 1 3 14 9 3 5 6 5 6 15 19 11 4 6 11 11 22 35 13 38 100 32 18 47 8 5 2 2 1 2 3 1 2 2 1 1 1 1 2 2 5 6 7 6 35 29 10 6 4 3 2 2 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 d 1H J 16 | 83 83 d 1H J 41 | 79 79 s 1H | 75 75 q 1H J 11 | 71 71 s 1H | 71 70 d 1H J 22 | 69 69 dd 1H J 22 40 | 39 39 m 2H | 36 36 m 2H | 29 29 s 3H | 24 23 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. |
OCCCNC1=Nc2ccccc2C1(O)c1cccc(F)c1 | ir: 16 10 7 7 7 17 11 9 8 5 2 5 13 2 3 4 3 3 4 3 2 1 3 4 3 2 1 1 3 1 2 3 4 2 1 5 5 4 2 2 4 11 45 7 4 3 8 21 3 4 2 3 3 1 5 3 2 0 2 2 2 1 3 4 2 0 6 14 8 3 6 3 2 3 13 3 2 3 4 13 38 39 16 4 4 5 23 21 20 18 12 9 16 10 7 4 2 2 6 2 1 1 2 2 3 3 4 8 15 10 5 3 3 2 3 10 5 3 7 2 2 2 3 2 5 2 3 6 4 2 3 3 1 1 2 0 8 36 5 8 11 11 26 30 10 100 15 8 7 6 5 2 3 2 2 6 3 1 8 8 3 1 0 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 2 2 2 4 2 4 1 2 3 3 6 11 4 8 7 19 37 6 6 0 3 7 6 44 74 2 3 4 4 3 4 3 7 6 5 6 3 3 5 29 60 35 4 2 2 3 3 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 0 1 1 1 1 0 1 1 1 1 1 0 1 0 1 1 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; 1HNMR: 76 75 m 1H | 75 74 m 1H | 74 74 m 3H | 73 72 ddd 1H J 13 21 75 | 71 70 m 2H | 54 54 s 1H | 53 52 t 1H J 43 | 38 37 t 1H J 56 | 36 34 m 4H | 18 17 tt 2H J 43 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCC(c2ccccc2)C12CCNCC2 | ir: 0 2 4 2 0 5 6 14 2 8 14 18 15 11 24 18 0 3 5 2 1 3 5 2 1 3 4 2 3 32 98 19 13 15 7 6 4 4 3 3 4 29 28 6 4 6 2 2 2 2 2 3 3 12 6 14 3 11 9 6 6 5 7 10 12 17 12 32 58 20 13 8 13 4 4 3 3 7 4 6 4 3 2 3 4 3 2 3 2 2 2 4 7 5 4 2 2 3 3 2 4 4 2 2 3 2 2 4 4 4 2 19 73 54 17 24 29 13 6 5 7 13 8 6 5 5 9 10 10 21 22 5 5 11 13 10 7 3 2 2 2 3 8 11 10 6 3 3 2 3 5 12 19 100 23 2 2 2 2 2 2 1 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 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 2 1 1 2 2 2 2 2 3 3 4 3 4 3 3 3 3 5 3 7 5 5 52 15 11 4 3 2 3 3 2 2 2 1 3 2 3 4 8 12 1 54 63 19 8 15 13 14 13 12 4 3 2 2 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 s 5H | 61 60 t 1H J 52 | 37 36 ddd 1H J 32 51 130 | 34 33 ddd 1H J 33 53 130 | 32 31 m 2H | 30 29 dddd 2H J 28 39 55 137 | 29 28 dddd 2H J 29 40 57 139 | 23 23 ddd 2H J 29 56 146 | 20 19 ddd 2H J 28 56 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Br)c2oc3c(C)c(C)ccc3c(=O)c2c1 | ir: 5 5 5 5 5 5 5 8 4 5 5 5 4 6 6 6 17 6 5 5 5 6 5 5 5 4 4 5 5 5 7 5 4 5 5 6 5 14 7 5 5 5 5 6 18 88 12 4 6 6 5 5 5 5 5 9 5 5 5 5 5 7 10 5 6 6 5 21 10 6 6 5 6 11 6 7 5 5 5 5 5 5 5 5 5 4 5 6 9 7 8 5 5 5 5 5 21 17 6 6 6 27 13 5 5 7 8 7 5 5 5 5 5 5 5 5 7 7 12 38 81 10 8 7 9 7 9 12 8 5 6 5 5 5 7 3 8 100 0 12 62 7 5 7 6 4 11 9 5 5 5 5 5 27 20 7 6 36 21 11 53 9 6 4 4 5 5 4 4 5 5 4 5 5 5 5 4 5 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 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 5 4 4 4 4 5 4 4 5 4 5 5 5 6 6 6 7 5 4 5 6 6 6 6 7 6 6 8 11 11 17 26 63 34 13 10 6 6 6 7 6 5 5 5 5 5 5 5 5 5 5 4 4 5 5 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 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: 78 78 d 1H J 84 | 78 78 d 1H J 19 | 75 75 d 1H J 22 | 71 71 dq 1H J 10 84 | 24 24 s 3H | 23 23 d 3H J 11 | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1csc2c(=O)cc(-c3ccccc3)oc12 | ir: 12 2 1 1 1 2 2 1 1 1 2 2 13 3 3 2 1 1 1 1 1 1 1 2 3 2 2 1 2 4 6 3 20 6 4 1 1 2 2 2 6 22 100 3 2 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 4 2 3 3 3 5 30 2 2 3 4 4 2 1 1 2 2 1 3 3 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 2 1 1 1 1 1 2 1 2 2 3 7 11 6 2 2 2 1 2 2 7 2 2 2 1 2 2 3 5 4 1 2 15 4 2 4 3 29 2 1 3 5 10 21 43 7 5 36 2 2 2 2 7 1 5 2 1 0 32 2 2 3 2 21 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 3 3 5 1 17 24 20 28 13 22 3 2 2 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 s 1H | 79 79 m 2H | 76 75 m 4H | 66 66 s 1H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C)n1-c1cc(C(=O)N(C)C)n(C)n1 | ir: 7 9 3 4 4 4 1 3 7 4 5 6 10 6 3 4 4 2 1 3 4 2 2 3 6 2 1 7 4 2 3 11 5 1 2 5 7 13 33 37 8 2 3 4 2 1 2 7 4 1 2 4 2 1 4 8 10 23 4 6 3 0 3 6 3 1 4 6 8 18 7 9 19 15 13 16 8 11 4 4 1 2 4 3 4 2 3 3 1 2 4 5 8 2 4 3 2 1 4 9 5 3 5 3 2 3 6 14 18 4 4 5 4 4 6 3 4 12 8 6 8 5 8 7 7 17 10 6 3 13 17 9 16 18 43 5 2 4 4 2 2 17 8 1 1 40 8 5 3 4 4 100 57 4 4 22 2 3 3 0 23 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 3 3 3 3 2 1 2 3 2 1 3 4 3 7 5 15 12 10 6 6 14 97 48 16 7 5 3 4 2 1 3 4 2 1 2 3 1 1 3 3 1 1 2 2 1 1 3 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1; 1HNMR: 68 67 s 1H | 57 56 s 2H | 39 39 s 3H | 30 30 s 6H | 23 23 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1=CCCN(C2CCC3(Cc4cc(F)ccc4Cc4ccccc43)C2)C1 | ir: 4 4 6 11 14 5 4 4 13 14 14 5 4 4 5 2 24 3 4 9 10 6 3 3 2 8 2 3 2 1 2 1 1 3 6 1 4 2 2 1 2 16 31 14 6 0 2 3 3 6 3 4 9 14 8 16 8 5 9 4 4 16 6 9 7 4 6 60 5 2 5 4 7 2 2 9 4 3 2 2 6 23 4 33 1 3 8 16 5 6 16 7 7 11 27 4 5 3 12 7 2 8 2 4 4 4 4 3 2 3 3 6 6 8 7 11 19 24 16 10 8 4 8 6 4 5 8 2 5 4 3 2 2 3 4 5 7 8 12 16 2 5 10 9 60 3 2 4 5 5 31 11 2 10 3 2 2 4 17 2 2 3 3 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 6 6 10 3 5 5 6 5 10 14 6 35 100 27 10 4 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 71 m 3H | 72 71 ttd 1H J 15 26 35 | 70 70 ddt 1H J 8 48 80 | 70 69 ddd 1H J 24 82 103 | 69 68 ddt 1H J 9 45 55 | 68 68 m 1H | 40 39 qt 2H J 10 104 | 37 37 s 2H | 37 36 dq 1H J 10 128 | 36 35 dq 1H J 10 128 | 33 32 tt 1H J 49 60 | 29 28 m 2H | 28 27 m 1H | 27 26 dd 1H J 10 145 | 23 21 m 4H | 21 20 m 1H | 20 19 m 2H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(S(=O)(=O)Nc2nncs2)c1 | ir: 4 3 4 1 1 2 5 4 2 1 1 1 2 1 1 1 1 1 0 1 0 1 1 1 1 1 2 2 2 1 2 11 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 2 5 4 2 3 5 5 4 3 4 2 1 0 6 0 1 0 2 7 3 1 1 3 1 0 1 1 1 0 0 1 2 1 1 1 3 0 4 1 3 3 2 3 1 1 1 0 0 1 1 1 1 4 4 1 0 1 1 0 0 0 1 1 0 1 2 16 1 2 12 1 16 1 0 1 1 6 1 1 1 1 1 0 0 0 0 0 1 0 1 6 11 12 3 1 1 1 1 1 28 1 1 0 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 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 1 1 1 1 2 3 1 1 1 1 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 1 0 0 1 1 0 3 100 4 3 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 89 89 s 1H | 86 85 t 1H J 21 | 81 81 ddd 1H J 11 21 77 | 80 79 ddd 1H J 11 20 86 | 76 76 dd 1H J 77 88 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC3CCCC(N)C3)c2c1 | ir: 42 38 27 10 18 28 11 7 11 35 26 17 7 19 11 14 12 5 4 4 2 5 5 6 3 10 11 20 10 6 2 5 7 3 4 3 2 8 21 6 4 17 21 5 7 7 4 5 12 6 3 2 8 19 35 72 60 29 34 36 14 15 9 9 34 51 8 24 16 10 5 8 15 25 29 11 10 10 11 8 6 10 49 32 20 100 13 5 5 4 21 5 5 6 10 4 9 7 5 3 8 6 1 3 4 18 31 8 8 6 7 8 22 4 9 16 12 6 5 8 10 9 21 15 14 20 27 29 27 21 21 16 10 29 18 26 25 26 15 9 31 18 10 13 34 31 9 11 40 38 6 24 68 8 5 3 3 2 2 3 5 9 40 39 26 13 28 8 2 2 2 2 2 0 2 2 1 0 2 2 1 1 2 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 3 3 4 6 3 4 5 3 8 4 6 17 38 12 24 22 24 19 6 3 4 4 3 1 3 6 3 7 23 50 47 28 16 11 9 13 28 33 85 37 50 20 28 9 5 3 5 5 4 2 2 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 80 79 m 1H | 78 77 td 1H J 7 13 | 77 77 m 2H | 75 74 m 3H | 63 62 s 1H | 49 48 m 3H | 39 38 t 2H J 89 | 37 36 m 1H | 35 34 t 2H J 89 | 31 30 pt 1H J 42 53 | 24 24 s 3H | 20 19 s 1H | 20 19 s 1H | 20 19 m 1H | 19 18 dt 1H J 56 146 | 18 15 m 5H | 14 13 dddd 1H J 42 57 84 140 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C(N)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 | ir: 4 4 8 7 6 8 14 15 10 13 11 15 83 84 84 44 23 17 14 26 6 1 2 2 6 5 2 3 5 1 0 1 2 0 0 1 1 0 1 1 2 2 31 4 41 10 26 13 1 3 8 3 1 1 1 2 3 5 7 5 10 1 1 5 4 7 4 10 6 7 11 8 3 17 12 23 7 22 37 13 13 5 20 38 20 68 20 25 17 6 2 4 4 9 2 2 3 4 3 7 5 4 6 41 8 2 1 4 7 3 8 37 66 15 10 5 9 17 5 9 9 10 16 24 2 2 2 2 1 4 4 2 2 2 2 3 10 5 4 3 2 2 2 1 1 0 3 14 12 19 4 1 1 1 1 1 1 14 7 0 2 2 2 2 3 6 16 32 46 88 29 19 15 8 4 1 2 1 0 0 1 1 0 0 1 1 0 0 1 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 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 2 3 1 1 2 1 2 2 2 20 10 12 14 30 13 6 1 16 22 4 3 3 4 9 12 22 14 99 100 30 8 5 8 2 2 3 4 11 2 1 1 0 0 1 1 0 0 1 1 2 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 93 92 t 1H J 16 | 87 87 dd 1H J 13 46 | 81 80 m 2H | 80 80 m 1H | 77 76 t 1H J 85 | 71 70 s 1H | 55 54 s 2H | 37 37 m 4H | 33 33 dd 4H J 49 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2CCCn3c2nc2c(Cl)ccc(C(O)C(F)(F)F)c23)c(Cl)c1 | ir: 13 3 5 9 5 4 4 2 7 5 6 6 11 5 4 4 4 8 4 13 6 4 4 18 3 17 2 2 2 0 1 2 2 0 7 9 4 1 4 4 2 25 4 4 8 4 2 4 1 2 1 2 6 18 46 60 4 5 2 1 3 0 3 2 3 13 11 24 16 8 16 5 3 2 3 12 8 5 4 1 32 11 6 20 11 83 22 36 25 28 30 24 12 4 3 4 6 8 10 15 3 13 100 17 3 2 4 5 12 3 1 13 4 3 1 10 8 6 9 4 3 4 4 8 6 2 2 4 3 11 1 2 4 1 0 1 2 30 2 2 1 1 4 14 39 4 15 16 20 35 16 9 6 16 6 9 2 1 1 1 2 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 2 1 1 1 5 3 4 4 2 3 2 2 3 3 5 8 19 23 60 71 7 10 7 5 3 4 29 10 4 2 1 1 1 1 1 1 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 s 1H | 74 74 d 1H J 82 | 74 73 m 1H | 69 68 dd 2H J 20 73 | 56 55 m 2H | 42 42 dd 2H J 53 61 | 39 39 m 2H | 38 38 s 3H | 22 21 p 2H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(N(C)C)c(N2CCCCC2)c(N(C)C)c1 | ir: 28 13 18 18 5 8 11 6 15 4 5 3 6 6 8 6 3 9 16 6 2 5 13 36 19 2 2 2 5 7 10 8 3 1 1 2 2 3 3 1 1 22 10 1 3 15 12 1 2 5 3 2 2 2 8 8 10 6 9 1 3 5 4 3 16 8 13 12 36 13 12 10 7 10 13 14 7 4 3 5 4 8 8 3 5 5 8 3 21 37 64 77 25 39 57 28 24 40 30 31 3 8 5 3 14 9 6 6 4 7 12 16 17 33 62 26 33 23 7 14 3 3 7 12 4 13 19 30 20 12 12 14 13 7 2 2 0 1 2 1 1 1 3 1 28 92 95 100 14 12 2 1 1 1 0 1 0 0 1 1 5 0 0 0 10 0 0 0 0 0 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 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 2 3 1 2 2 3 2 3 4 3 2 3 3 1 13 44 10 12 100 36 10 6 1 1 1 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 2H | 39 39 s 3H | 34 34 t 4H J 47 | 29 29 s 11H | 18 17 m 5H | 17 15 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)C2(CC(C3CCCCC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N | ir: 1 1 1 2 1 2 3 2 3 2 1 1 3 3 2 1 1 3 4 3 1 6 4 2 2 5 5 3 4 7 4 2 3 3 9 12 5 4 4 3 2 3 2 1 2 3 1 2 4 4 2 1 2 3 9 6 2 1 1 1 1 2 1 4 1 2 2 4 2 2 2 2 1 4 3 2 2 2 1 3 1 1 1 1 1 2 1 1 1 1 1 1 1 3 2 1 2 1 0 1 1 1 1 1 1 1 1 3 3 1 3 3 2 1 2 2 2 3 3 2 3 1 3 4 3 1 2 1 1 1 3 1 1 1 1 2 1 3 3 9 8 8 11 3 9 1 2 3 7 8 5 15 12 2 3 2 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 5 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 2 1 1 1 1 0 2 1 1 2 4 1 2 25 5 3 1 0 1 1 1 1 1 1 1 0 2 2 3 4 2 6 9 2 3 2 1 1 2 2 1 1 7 100 12 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 t 1H J 22 | 78 77 m 2H | 77 76 ddd 1H J 13 22 64 | 76 75 t 1H J 66 | 74 74 dd 1H J 22 79 | 71 70 d 1H J 79 | 66 66 s 2H | 46 45 q 1H J 60 | 33 33 s 2H | 26 25 dd 1H J 59 132 | 24 23 dd 1H J 59 132 | 20 19 m 1H | 17 16 ddt 2H J 58 86 126 | 16 13 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc(Cl)c(CNCCO)c(NCc2ccc(Cl)cc2Cl)n1 | ir: 4 2 2 3 4 2 3 2 4 1 3 3 1 1 2 2 2 4 3 3 2 3 6 4 2 2 1 2 3 5 4 3 5 2 3 2 1 2 2 1 2 1 2 1 3 2 1 3 5 4 21 39 9 11 17 9 4 3 3 1 2 2 1 1 2 4 3 4 3 2 4 1 2 4 3 1 1 1 1 1 1 1 1 2 7 22 9 2 3 1 3 2 3 2 1 2 1 1 1 1 1 1 2 1 4 2 1 5 18 12 8 4 2 5 4 4 2 3 3 5 2 3 4 3 3 3 4 4 1 1 1 1 1 2 2 1 4 4 2 1 2 3 2 1 0 2 3 0 5 87 2 3 14 100 9 3 2 0 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 18 3 3 1 1 1 2 3 3 4 2 1 1 1 1 1 1 2 3 11 33 4 8 2 6 19 7 3 2 2 3 2 2 1 2 1 1 1 1 0 0 1 1 0 1 1 1 1 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; 1HNMR: 74 73 m 2H | 73 72 dd 1H J 21 81 | 70 69 t 1H J 55 | 49 48 dd 2H J 9 55 | 44 43 d 2H J 72 | 41 40 tt 1H J 55 71 | 37 36 dt 2H J 43 59 | 34 33 t 1H J 57 | 30 29 dt 2H J 43 56 | 26 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)Nc1cc(C)nc(Cl)c1C(=O)OC | ir: 0 1 3 7 3 7 2 2 1 1 3 2 3 3 3 2 3 9 5 4 1 3 3 3 3 1 3 8 5 9 7 3 12 3 5 2 1 7 11 0 32 2 4 3 2 2 3 3 1 1 3 1 3 1 1 1 1 1 1 4 1 2 4 5 1 2 3 28 5 14 37 8 3 1 2 7 1 2 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 2 3 1 1 1 1 7 20 5 3 1 1 2 9 5 2 1 5 8 7 5 3 1 1 2 3 4 3 3 5 4 2 3 3 7 0 2 3 2 14 5 2 11 2 3 2 1 1 2 3 10 2 3 41 100 8 4 2 4 3 2 3 22 10 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 2 2 5 6 2 3 9 4 1 3 1 1 1 1 1 1 1 1 1 1 1 3 2 2 2 2 2 2 10 24 28 15 21 7 2 3 2 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 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 67 67 d 1H J 92 | 67 66 s 1H | 39 39 s 2H | 37 36 m 1H | 25 24 s 3H | 17 16 dqd 2H J 53 64 130 | 15 14 dqd 2H J 53 65 130 | 9 9 td 6H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(F)c2c1cc(C(=O)O)n2Cc1cccc2ccccc12 | ir: 1 2 2 2 3 2 1 1 1 1 2 2 2 2 2 28 3 4 1 2 4 5 3 100 20 6 5 1 1 2 2 1 1 2 2 2 1 2 2 2 1 3 2 1 3 32 5 4 6 5 2 1 2 8 4 1 1 2 1 1 1 2 2 1 1 1 1 2 2 2 1 2 2 2 7 12 5 7 23 1 2 2 1 1 2 2 1 1 2 2 4 1 3 4 4 2 2 2 1 1 2 4 2 2 2 4 3 3 3 2 2 2 2 1 1 3 3 5 3 1 2 1 1 2 2 1 1 2 3 2 2 5 8 3 2 2 2 2 1 2 4 0 8 14 3 3 2 4 3 2 7 4 4 3 11 2 1 2 2 9 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 2 2 2 1 2 2 1 2 2 5 5 30 21 11 3 3 2 1 2 1 3 14 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 dt 1H J 11 78 | 79 78 ddt 2H J 16 52 67 | 76 75 ddd 1H J 13 72 84 | 75 74 m 2H | 74 73 dd 1H J 70 80 | 73 73 dtd 1H J 6 15 71 | 72 71 m 1H | 70 70 m 1H | 59 58 d 2H J 10 | 26 25 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc2c(c1)CCC=C2OS(=O)(=O)C(F)(F)F | ir: 13 17 4 15 11 5 4 31 35 23 26 6 11 15 3 3 3 2 1 3 2 2 2 6 10 3 5 5 3 3 2 4 8 5 11 4 3 2 4 4 4 1 1 2 2 1 3 5 3 6 34 4 6 2 18 100 35 9 2 3 9 6 8 1 2 5 3 2 24 36 75 25 14 3 2 1 7 20 6 3 1 2 2 1 36 96 100 23 2 5 8 15 4 1 3 2 0 9 7 3 6 1 2 1 0 1 3 5 8 9 4 4 1 2 4 5 2 2 3 7 12 6 10 3 1 3 6 3 0 2 3 3 1 2 2 1 0 2 2 1 0 2 3 3 3 2 2 9 33 7 1 2 3 9 7 9 17 8 2 1 2 5 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 7 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 3 2 2 3 3 2 4 3 2 2 16 5 9 62 30 39 3 2 2 2 3 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 75 75 d 1H J 84 | 75 74 dd 1H J 22 84 | 73 73 dt 1H J 9 20 | 57 57 tt 1H J 10 50 | 29 28 dddd 2H J 11 50 58 71 | 28 28 ddq 2H J 10 60 91 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)CC[C@]2(C)c3ccc(-c4ccc(Cl)c(Cl)c4)cc3CC[C@@H]12 | ir: 1 1 3 6 3 2 2 1 1 3 1 1 2 1 1 1 3 7 5 9 3 2 1 2 1 2 6 1 1 1 1 1 1 2 2 0 1 1 1 2 2 5 3 0 2 3 1 1 2 1 1 2 1 15 18 5 1 1 1 1 0 3 1 2 1 2 5 9 5 1 2 1 1 0 1 2 1 3 1 1 0 0 0 0 1 2 1 2 2 3 3 3 7 2 1 5 4 1 0 1 3 1 0 1 1 3 1 1 6 2 1 5 1 2 0 3 4 4 18 3 10 5 5 5 2 11 1 5 3 10 1 3 2 3 2 15 3 20 1 1 0 0 1 2 5 1 6 15 4 100 2 2 15 1 4 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 2 3 4 2 1 0 1 2 4 8 11 10 17 38 24 11 3 1 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 m 2H | 75 74 dd 1H J 22 82 | 74 73 dd 1H J 22 84 | 72 72 d 1H J 84 | 71 71 dt 1H J 9 20 | 35 34 ddq 1H J 15 46 78 | 29 28 m 4H | 28 27 dddd 1H J 8 53 81 143 | 27 26 ddd 1H J 51 78 141 | 26 25 ddd 1H J 52 79 143 | 23 22 ddd 1H J 52 79 132 | 22 21 dddd 2H J 52 77 131 156 | 20 19 ddt 1H J 51 79 129 | 14 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2cc([N+](=O)[O-])ccc2CN1c1ccc2ccsc2c1 | ir: 11 3 7 8 9 4 2 3 5 5 11 15 7 6 2 11 32 35 1 7 6 2 3 5 5 1 0 16 34 8 4 5 3 3 2 6 6 4 3 9 8 33 17 9 5 1 3 5 3 0 3 9 17 48 46 8 6 2 3 4 3 2 3 4 4 2 15 9 19 20 6 4 2 1 3 7 11 7 5 6 11 5 4 5 48 2 4 4 2 4 12 9 13 8 29 13 3 7 97 7 2 8 11 7 2 5 8 26 3 12 11 5 0 3 5 3 0 2 6 5 3 12 34 58 19 26 30 8 3 9 31 43 3 5 6 2 3 9 64 12 6 14 6 1 1 4 4 3 12 28 9 10 33 87 39 28 10 1 4 7 14 5 11 5 3 3 3 1 2 3 2 1 2 3 2 1 4 3 2 1 3 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 1 3 3 1 2 3 2 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 2 4 6 4 2 3 4 4 2 4 7 21 32 52 100 66 41 30 20 9 2 3 4 3 2 3 4 2 2 3 3 3 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 88 88 d 1H J 21 | 82 82 dd 1H J 20 88 | 81 81 d 1H J 19 | 78 78 m 1H | 77 76 dt 1H J 8 87 | 75 74 d 1H J 55 | 73 73 m 1H | 73 72 dd 1H J 22 73 | 50 50 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)c1ccc(F)cc1 | ir: 13 8 0 5 3 4 10 4 2 8 9 23 11 7 11 7 6 7 3 2 2 4 2 4 3 3 3 6 5 6 11 16 10 13 10 17 9 10 44 61 24 25 17 100 14 15 8 11 8 3 3 2 3 5 7 23 47 23 7 6 5 8 2 19 17 11 7 12 5 3 3 2 3 5 1 8 4 3 1 2 20 2 5 4 12 21 9 12 7 4 4 3 7 11 5 4 9 9 69 20 13 11 7 14 26 11 19 16 35 14 14 9 14 17 4 4 1 3 6 3 5 15 14 12 21 8 10 3 5 6 24 30 9 4 3 2 8 8 7 3 5 15 7 12 63 14 33 71 14 24 20 22 5 7 1 3 2 1 2 2 3 1 3 2 1 1 1 1 1 1 1 1 1 0 1 2 1 1 2 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 4 6 8 20 6 7 8 15 24 88 29 7 5 1 4 5 2 1 2 3 1 1 1 2 1 1 3 2 2 3 5 4 7 15 21 29 24 15 10 6 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; 1HNMR: 80 80 dd 1H J 13 79 | 79 78 m 2H | 78 77 dp 1H J 13 106 | 76 76 ddd 1H J 14 65 105 | 75 74 ddd 1H J 14 66 79 | 74 73 m 3H | 46 46 m 1H | 43 42 m 1H | 41 40 m 4H | 27 26 m 1H | 25 24 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(S(=O)(=O)N3CCOCC3)c(C(N)=O)[nH]c2c1 | ir: 13 15 19 15 14 20 22 15 16 19 19 27 33 31 26 17 13 26 19 18 16 15 17 15 17 19 21 23 22 52 91 56 26 35 15 18 15 16 19 15 15 16 19 34 16 14 15 16 15 15 15 17 15 17 23 29 22 21 19 19 26 14 17 36 19 30 28 17 19 18 22 15 16 63 20 19 36 14 17 22 25 13 22 28 2 58 0 4 23 20 10 13 19 18 21 13 25 26 47 22 20 17 13 14 18 16 12 14 17 15 13 21 18 16 14 25 19 17 13 15 17 14 12 15 16 18 16 16 16 15 13 16 16 13 13 15 16 14 13 26 39 14 13 17 18 17 18 16 16 13 14 18 18 15 15 17 21 25 92 17 16 13 14 16 16 13 14 16 15 13 14 16 14 13 14 16 14 13 14 16 14 13 14 15 14 13 15 15 14 13 15 15 13 13 15 15 13 14 15 15 13 13 15 15 13 13 15 15 13 14 15 15 13 14 15 14 13 14 16 14 13 14 16 14 13 14 16 14 13 14 16 14 13 14 16 14 13 15 16 14 13 15 15 14 13 15 15 14 13 15 15 14 14 15 15 13 14 16 15 13 14 15 15 14 14 16 15 13 14 16 15 13 14 16 16 15 14 19 15 13 14 16 15 13 19 17 20 29 44 19 15 13 15 17 14 13 15 16 14 13 15 16 14 13 24 38 15 13 16 17 13 18 21 38 52 13 21 20 100 17 13 13 15 14 15 14 14 14 14 14 14 14 14 14 14 14 15 14 14 14 15 14 13 14 15 14 13 14 15 14 13 14 15 14 13 14 15 14 13 14 15 14 14 14 15 14 14 15 15 14 14 15 15 14 14 15 15 14 14 15 14 13 14 15 14 13 14 15 14 13 14 15 14 13 14 15 14 13 14 15; 1HNMR: 82 81 d 1H J 83 | 77 77 s 2H | 72 72 d 1H J 24 | 68 67 dd 1H J 24 82 | 38 38 s 3H | 37 36 t 4H J 58 | 32 31 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C2NCCC(c3cccc(Cl)c3)C23C(=O)Nc2cc(Cl)ccc23)c1C | ir: 5 3 5 4 6 4 7 13 9 6 6 6 15 3 4 4 5 4 4 4 6 18 5 3 9 3 4 4 5 3 9 13 12 18 14 12 13 17 7 7 5 8 6 4 7 7 8 45 8 7 19 6 5 4 34 11 6 8 6 8 4 4 3 3 4 4 4 17 6 6 12 3 3 4 3 4 4 4 3 3 4 7 4 4 4 4 4 5 11 5 4 4 5 6 4 4 4 4 4 6 4 4 3 4 18 6 3 5 14 12 14 11 9 9 16 6 5 6 5 7 6 4 10 10 12 4 7 6 7 5 6 7 9 8 9 6 4 4 5 11 12 7 7 13 4 3 3 3 4 4 9 5 5 3 8 100 6 9 7 0 6 65 5 6 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 7 4 5 7 9 15 51 33 3 4 5 4 4 4 5 3 3 3 3 3 4 3 4 4 7 18 56 7 6 9 22 17 7 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 89 89 s 1H | 76 76 d 1H J 82 | 74 73 dd 1H J 69 78 | 73 72 m 3H | 72 71 m 4H | 70 70 ddd 1H J 8 16 83 | 52 52 m 1H | 39 38 ddd 1H J 9 58 63 | 37 36 dt 1H J 38 64 | 31 30 dddd 1H J 27 37 55 132 | 29 28 dddd 1H J 27 38 55 134 | 23 23 s 2H | 22 21 m 4H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCOc1ccc2c(c1)C1OCCCC1C(C1CCCCC1)N2 | ir: 15 35 60 4 6 2 3 3 12 25 14 3 35 5 4 2 1 3 14 2 3 2 2 2 5 3 2 3 3 3 4 2 2 2 2 1 3 4 7 10 7 5 3 4 1 3 3 1 6 3 6 3 4 46 26 8 10 18 6 4 3 1 1 4 4 5 3 9 7 13 7 4 2 5 11 4 4 3 2 2 1 1 1 1 1 1 1 2 6 3 6 2 1 3 2 2 3 9 26 7 1 1 3 2 3 11 25 9 4 17 25 21 9 7 12 7 10 5 6 5 5 9 4 5 5 8 2 3 1 3 2 2 2 3 5 6 8 5 2 2 6 14 13 3 2 30 3 3 1 1 1 5 52 74 16 4 1 1 0 1 1 1 2 4 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 0 1 0 1 1 1 2 2 2 2 3 4 4 6 3 11 5 3 5 12 14 19 17 11 70 12 4 3 3 2 1 1 1 2 1 0 1 1 1 1 1 2 1 2 10 2 25 25 100 66 8 16 5 3 1 1 1 1 2 2 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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; 1HNMR: 68 68 m 1H | 68 67 m 2H | 48 47 m 1H | 40 40 t 2H J 65 | 39 38 m 2H | 37 37 ddd 1H J 34 60 110 | 36 36 d 1H J 71 | 23 22 m 1H | 19 13 m 19H | 9 9 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)C[C@H](c2ccc(CC(=O)O)cc2)c2ccccc2C)ccn1 | ir: 1 1 1 2 2 6 0 4 3 12 5 4 8 6 0 6 19 16 30 40 34 100 48 29 20 20 7 8 3 2 4 5 3 2 2 1 2 7 3 2 2 6 8 14 5 5 6 4 3 2 1 4 2 1 5 2 5 3 6 1 1 1 1 1 4 2 1 1 3 7 3 5 8 10 10 6 17 20 21 9 5 10 3 4 4 11 5 5 3 5 6 6 4 14 10 2 1 2 4 2 2 8 5 2 1 1 1 1 1 2 4 3 2 4 3 2 2 2 3 2 8 5 4 3 2 3 3 7 3 2 4 6 12 4 4 2 9 24 7 4 3 7 10 29 7 4 3 3 9 24 5 2 4 2 1 1 1 1 1 1 1 1 11 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 2 1 1 1 1 1 4 2 2 1 2 4 4 11 6 1 18 24 17 7 2 3 2 1 2 1 3 18 2 3 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 d 1H J 49 | 76 76 dd 1H J 22 49 | 75 74 m 1H | 73 71 m 7H | 72 71 m 2H | 45 44 td 1H J 9 73 | 39 38 dd 1H J 75 168 | 36 35 m 2H | 36 35 s 1H | 25 25 s 2H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1ccc(Oc2cc(O)ccc2C)cc1C | ir: 5 4 3 3 16 3 5 8 2 4 6 1 4 4 8 5 7 5 7 5 4 3 2 3 1 2 6 8 2 1 1 1 1 1 1 2 1 1 1 1 2 2 3 4 3 1 1 0 1 1 1 4 8 48 25 21 5 2 2 1 2 2 2 3 4 20 17 43 14 17 6 6 13 2 6 7 3 3 16 37 44 100 33 8 8 7 7 7 11 18 8 5 3 6 5 15 6 15 8 5 5 2 1 1 1 1 1 3 5 2 6 9 18 8 5 11 13 6 5 3 10 3 1 4 4 7 3 5 9 6 3 2 3 6 8 4 2 2 1 1 1 3 12 44 64 19 7 3 5 14 14 5 7 34 7 2 0 0 0 1 2 21 17 2 1 0 0 0 0 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 2 2 2 1 3 2 2 3 4 4 3 3 2 2 3 2 7 8 20 10 26 57 33 5 4 3 3 4 9 46 40 13 2 1 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 71 70 dq 1H J 10 83 | 70 69 dt 1H J 9 86 | 68 68 dd 1H J 22 84 | 67 67 m 1H | 65 65 dd 1H J 22 82 | 63 63 d 1H J 21 | 42 41 q 2H J 65 | 30 29 td 2H J 10 82 | 27 26 t 2H J 82 | 23 22 s 3H | 22 22 d 3H J 10 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CC[C@@H](Nc2ncc(-c3ccc(N4CCOCC4)cc3)c(OCC3CCNCC3)n2)CC1 | ir: 9 5 12 6 7 8 7 5 3 7 4 3 3 4 5 3 7 8 3 3 5 4 11 12 3 4 5 2 2 4 3 2 2 2 3 2 2 10 5 4 2 2 2 5 8 13 7 1 2 3 2 0 4 10 57 100 40 14 15 16 8 2 2 4 9 13 20 4 8 2 3 6 4 7 10 5 2 1 3 2 2 2 2 3 8 3 2 3 4 2 3 9 7 3 7 6 4 7 5 7 5 5 4 2 3 5 4 4 4 4 6 6 13 8 12 44 14 7 7 4 3 4 3 8 2 6 3 8 7 6 4 6 2 3 7 31 6 4 5 4 9 70 8 5 8 5 4 5 25 33 9 59 11 8 4 4 3 21 11 3 2 2 1 1 3 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 2 2 2 2 2 4 5 3 3 2 5 2 3 6 4 3 9 4 9 13 12 6 2 2 2 2 2 2 2 1 2 2 2 2 3 2 2 3 5 16 8 8 9 10 14 37 48 18 6 4 2 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 86 86 s 1H | 75 75 m 2H | 69 68 m 2H | 59 59 d 1H J 81 | 47 47 p 1H J 40 | 42 41 d 2H J 57 | 39 38 m 4H | 37 36 dtt 1H J 41 68 82 | 32 32 m 4H | 29 28 dddd 2H J 24 38 51 134 | 28 27 dddd 2H J 26 40 53 134 | 22 21 m 1H | 20 19 dtdd 2H J 40 51 78 130 | 18 16 m 4H | 16 15 dddd 2H J 45 52 79 132 | 15 13 m 5H | 9 9 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CC(C)(C)n1ccnc1 | ir: 0 1 2 1 0 3 5 2 5 3 3 1 0 2 2 1 1 5 9 10 8 6 4 2 2 2 2 1 3 3 5 1 1 2 2 1 1 2 4 3 5 4 3 4 3 24 21 19 18 4 3 0 1 3 1 0 2 3 1 0 5 4 4 4 2 3 2 2 3 4 4 6 6 9 19 13 36 8 14 16 10 21 12 2 4 3 1 4 13 6 13 6 2 2 2 2 5 8 6 5 4 3 5 8 11 3 2 2 3 3 1 2 6 3 1 5 3 2 5 9 11 7 4 4 3 2 2 4 11 6 3 7 5 3 2 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 16 5 4 10 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 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 2 1 1 2 2 1 1 2 2 1 2 5 6 3 8 4 2 0 1 2 2 0 2 5 11 12 11 16 13 27 31 100 34 7 2 1 2 1 1 1 1 1 1 1 7 10 9 6 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 78 77 t 1H J 17 | 71 71 dd 1H J 17 36 | 71 70 dd 1H J 17 36 | 24 23 s 1H | 19 19 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Br)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 | ir: 2 2 3 2 4 4 4 4 3 5 7 4 2 3 5 2 2 2 4 11 5 12 5 3 4 2 3 4 3 2 3 5 2 1 2 0 2 3 2 1 2 1 1 0 1 1 0 1 1 1 0 1 1 1 4 1 10 3 2 4 5 10 19 13 10 32 5 5 2 2 4 3 5 1 1 0 1 2 1 1 1 1 0 0 1 1 2 1 2 1 0 1 1 1 0 6 1 1 0 1 7 5 1 4 8 1 1 3 0 1 1 1 1 1 1 1 5 2 1 1 2 1 0 1 1 1 2 2 1 5 1 1 1 1 0 1 1 2 3 3 1 3 8 11 21 10 15 10 81 13 100 70 46 12 16 3 1 0 1 1 1 0 5 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 6 0 0 0 0 0 0 0 0 1 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 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 2 1 1 3 23 6 4 1 1 1 1 1 0 1 1 1 1 1 1 1 3 2 10 4 3 2 1 3 8 13 20 20 7 3 3 45 8 1 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 s 1H | 87 87 s 1H | 76 76 m 2H | 76 75 m 2H | 73 73 s 2H | 64 64 s 2H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2[nH]c(=O)c(=O)n(O)c2c1 | ir: 13 4 5 4 4 4 4 3 3 3 3 3 2 2 2 2 3 3 4 3 3 3 4 7 6 17 16 8 5 3 2 4 4 2 2 2 2 2 2 5 5 2 2 3 2 3 2 2 2 2 2 3 3 3 7 5 2 2 2 2 3 2 2 2 3 2 7 3 3 4 3 3 4 4 4 3 2 3 3 4 2 2 8 8 4 3 3 3 4 6 8 6 3 3 2 3 3 12 11 3 5 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 3 2 2 9 11 4 7 4 10 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 2 3 7 13 12 4 2 0 3 9 9 100 17 29 22 15 3 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 2 2 2; 1HNMR: 77 76 d 1H J 89 | 75 74 d 1H J 24 | 69 68 dd 2H J 24 88 | 38 38 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(C)Cc1ccc(F)cc1 | ir: 0 2 4 2 1 3 8 6 6 12 4 6 1 4 10 4 4 3 3 1 1 3 3 1 1 3 3 1 1 3 6 7 2 3 4 13 10 14 10 7 30 85 31 45 10 5 5 4 4 5 3 1 6 46 62 53 25 80 8 8 4 12 2 1 3 5 3 3 14 10 4 7 6 9 18 29 23 25 9 2 4 5 3 3 4 6 8 7 5 3 1 1 3 4 1 8 10 9 12 7 5 5 3 2 5 4 8 29 34 21 8 6 3 4 5 4 20 25 32 60 24 24 12 17 12 10 7 6 18 9 7 12 5 14 19 21 9 2 1 3 4 2 4 5 7 6 7 16 21 3 8 7 5 5 2 4 3 1 2 3 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 4 3 2 3 5 4 2 4 6 4 5 4 8 9 7 16 46 71 35 100 6 5 5 5 7 6 3 4 3 4 5 6 5 3 3 22 80 82 41 94 13 4 3 4 3 3 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 72 72 ddt 2H J 9 35 80 | 71 70 m 2H | 36 36 dq 1H J 50 66 | 34 33 ddtdd 1H J 15 48 62 77 126 | 28 27 ddt 1H J 9 63 135 | 25 24 m 4H | 13 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(NNC(=O)C2CCC3(CC2)OCCO3)cc1 | ir: 4 6 9 14 8 5 8 11 7 7 7 4 6 3 3 3 5 2 4 6 4 3 4 2 3 3 3 2 3 3 4 3 3 3 3 6 5 10 13 8 11 7 17 8 30 7 6 3 4 6 5 0 3 12 18 31 13 10 5 2 7 3 4 5 2 4 4 2 3 11 3 3 3 5 4 2 2 2 2 1 2 1 1 2 2 2 4 3 3 5 5 4 8 3 2 2 1 2 2 2 3 2 3 2 3 7 22 4 3 7 2 4 6 6 6 4 4 4 3 4 5 5 3 7 7 14 8 7 3 5 3 4 2 5 10 3 12 8 16 37 20 7 3 3 2 3 10 16 53 17 7 9 15 8 5 9 8 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 2 2 2 2 4 4 3 4 3 3 5 3 6 5 17 6 7 37 15 11 4 6 2 2 1 1 1 2 2 2 2 2 2 3 2 3 3 5 4 6 44 100 45 25 12 4 3 3 2 2 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 d 1H J 64 | 83 82 d 1H J 64 | 70 70 m 2H | 69 68 m 2H | 41 40 q 2H J 67 | 39 39 s 3H | 25 24 p 1H J 53 | 20 18 m 6H | 17 16 dddd 2H J 54 73 99 139 | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc2c(ncc3onc(C4CCCCC4)c32)[nH]1 | ir: 1 4 21 13 0 7 6 3 0 4 6 3 0 4 6 2 1 8 7 4 11 34 40 19 13 23 40 100 71 20 8 6 3 7 5 2 6 7 8 14 14 10 7 30 8 7 4 2 2 6 4 0 4 6 4 2 4 7 3 0 3 7 6 2 3 5 2 0 4 8 3 1 4 6 3 1 4 5 4 12 17 7 5 6 22 9 1 1 6 6 5 12 24 17 13 44 8 5 1 2 7 6 1 3 7 8 5 5 12 9 11 33 15 14 13 9 9 6 1 5 11 12 5 8 7 4 1 5 7 2 1 4 5 2 2 15 11 4 4 14 37 17 8 8 16 10 7 14 6 1 2 7 15 88 37 12 62 5 3 4 4 3 2 5 3 1 3 5 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 1 1 4 4 1 1 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 0 2 5 3 0 2 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 4 1 2 5 4 1 2 4 4 2 3 5 6 2 4 11 5 2 5 8 6 10 12 10 6 4 8 31 18 15 17 7 4 4 4 4 2 1 3 4 2 2 4 4 2 2 5 5 4 8 24 41 35 41 7 7 2 3 4 4 2 3 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 86 86 s 1H | 74 74 dd 1H J 49 64 | 69 69 d 1H J 49 | 33 32 m 1H | 21 20 m 2H | 17 16 m 5H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC1CNC(=O)c2cc(C(=O)/C=C/N(C)C)cn21 | ir: 5 2 0 2 2 2 2 2 1 3 2 4 1 6 6 10 4 5 5 3 7 8 15 15 7 3 2 9 2 4 6 1 1 2 5 1 5 5 20 57 40 20 14 8 2 1 3 8 20 1 3 3 1 0 1 3 1 0 1 2 1 0 3 6 4 9 17 7 6 5 2 1 4 6 3 8 7 10 12 6 5 2 9 10 3 3 4 3 3 6 13 15 18 8 4 5 3 2 3 4 10 9 7 4 5 18 8 6 4 6 6 9 3 6 16 5 4 6 5 10 7 12 10 6 25 20 6 24 9 24 5 11 7 9 11 7 9 1 2 1 2 3 3 4 30 18 22 35 15 1 2 4 2 1 11 30 100 17 3 1 2 2 2 0 1 5 15 12 2 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 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 2 1 2 1 3 5 3 2 3 4 4 4 6 29 30 31 4 4 12 23 8 10 16 5 1 2 2 1 4 1 1 1 1 1 1 1 2 2 6 13 19 21 14 9 11 2 2 2 2 1 1 2 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 76 75 d 1H J 18 | 75 75 ddq 1H J 10 20 141 | 70 69 dd 1H J 7 16 | 66 65 t 1H J 40 | 65 64 d 1H J 141 | 48 47 m 1H | 42 41 q 2H J 65 | 34 33 ddd 1H J 24 40 123 | 31 31 ddd 1H J 24 40 123 | 29 29 d 6H J 11 | 29 28 dd 1H J 53 167 | 26 26 dd 1H J 52 166 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OCC(O)CO | ir: 19 17 13 13 5 5 2 4 6 10 10 13 3 4 3 2 2 1 4 3 2 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 3 1 1 0 1 1 1 2 3 5 1 1 1 1 1 1 1 1 1 4 4 2 1 1 1 2 0 1 1 1 1 1 1 2 1 2 3 3 1 1 1 1 0 1 1 2 1 4 28 69 66 17 5 3 3 1 1 7 5 1 2 1 1 1 2 5 1 1 1 0 1 0 0 0 0 1 0 1 0 1 0 1 1 2 2 1 1 1 1 0 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 3 7 2 0 1 1 1 1 1 5 83 76 100 8 3 2 0 0 2 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 38 37 m 3H | 35 34 m 4H | 34 33 t 1H J 58 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(OC2CCCCC2)cc1 | ir: 2 1 2 2 3 4 13 3 8 22 17 13 1 7 15 14 6 4 4 11 2 1 4 4 10 5 2 1 3 1 1 2 1 1 1 2 2 4 8 5 2 1 3 5 3 12 15 6 6 5 6 1 4 15 18 22 16 4 4 5 3 1 2 4 5 6 4 20 7 5 4 3 2 1 3 3 2 3 3 4 6 2 17 31 6 3 3 6 12 8 57 21 3 6 8 2 3 4 50 22 8 3 2 1 1 2 2 5 23 5 4 6 2 3 4 4 2 2 3 6 7 7 3 3 4 2 3 3 3 2 2 11 0 2 1 1 1 1 1 4 29 10 4 3 83 3 1 3 17 2 11 5 27 5 15 2 3 100 2 0 1 1 2 0 15 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 3 2 3 1 2 4 3 5 18 15 18 83 28 7 9 3 3 2 5 63 2 0 1 1 1 1 1 1 1 0 1 1 1 1 2 9 9 21 14 2 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 94 93 d 1H J 59 | 86 85 s 1H | 81 80 d 1H J 59 | 77 77 d 1H J 79 | 76 76 dd 1H J 21 80 | 75 75 d 1H J 22 | 71 70 m 2H | 69 69 m 2H | 56 55 qt 1H J 8 14 | 45 44 p 1H J 47 | 20 19 m 1H | 20 19 m 4H | 18 15 m 7H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(CO)c(F)c1 | ir: 7 5 2 10 7 6 4 4 9 2 1 2 4 4 2 2 3 4 30 6 4 1 3 5 4 17 26 10 6 2 1 4 2 2 2 3 3 7 3 23 41 29 12 4 2 2 5 4 6 11 6 3 7 13 59 20 19 5 3 3 4 4 3 17 11 14 16 15 64 13 7 4 3 4 4 4 2 1 5 10 3 15 35 23 51 33 39 49 22 25 23 6 38 31 23 36 7 4 7 39 5 6 8 4 0 3 6 20 5 3 3 4 7 5 4 4 2 8 5 15 11 14 12 11 8 9 7 6 6 17 13 4 1 66 20 4 3 3 3 1 0 41 12 14 4 2 2 5 6 41 100 16 10 22 15 3 2 2 2 1 2 5 21 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 6 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 2 2 4 3 2 2 3 2 1 3 5 4 8 6 7 24 5 95 73 77 20 9 4 3 4 6 27 3 4 3 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 1 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 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; 1HNMR: 81 81 dq 1H J 9 19 | 80 79 d 1H J 76 | 78 78 dd 1H J 22 75 | 72 71 m 2H | 70 69 dd 1H J 22 92 | 46 46 ddd 2H J 9 36 56 | 34 33 t 1H J 55 | 16 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(SCc2ccccc2)cc1 | ir: 3 4 6 4 3 5 10 8 8 5 6 4 3 5 6 4 3 8 9 6 3 5 7 4 15 40 7 7 4 11 25 5 7 15 14 11 56 74 12 15 9 11 12 13 9 7 9 5 5 5 4 4 5 11 7 90 89 8 10 5 5 5 4 3 5 5 5 5 25 13 5 4 5 6 5 5 6 8 7 5 8 5 4 4 5 6 7 8 20 6 4 4 6 12 6 5 14 13 4 5 7 5 4 4 5 5 3 4 7 8 7 7 7 4 4 5 6 5 4 5 7 6 7 8 6 5 4 5 5 5 4 5 6 6 8 30 5 5 5 4 5 8 28 25 87 60 6 11 11 4 5 9 14 4 4 6 5 3 4 6 5 3 4 6 5 3 4 6 4 3 4 6 4 2 4 6 4 2 4 6 4 0 21 3 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 5 6 8 8 5 3 4 6 7 26 20 36 69 100 39 51 14 10 8 6 5 5 6 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 3 4 5 4 3 4 5; 1HNMR: 76 76 m 2H | 74 74 m 2H | 74 73 m 4H | 73 72 m 1H | 42 42 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C(=O)c1cccc2ccccc12 | ir: 1 1 1 2 1 6 1 1 1 1 1 2 1 2 2 1 4 1 2 2 1 1 1 0 0 1 1 1 1 1 1 0 0 1 2 6 1 1 3 14 10 16 3 0 4 100 8 5 5 8 10 2 1 0 1 1 3 0 1 1 1 1 2 1 0 0 1 1 2 0 1 1 1 1 5 4 4 1 2 2 1 1 3 1 2 3 1 1 1 1 1 1 1 1 7 8 2 0 2 3 1 1 2 10 8 2 2 2 1 5 2 1 2 3 2 2 1 2 1 1 2 2 2 18 35 5 5 2 2 2 4 4 2 3 5 4 8 9 4 2 2 1 1 1 1 4 18 29 15 7 8 10 2 2 1 1 1 3 1 23 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 5 7 10 13 37 27 3 4 3 1 1 1 1 1 0 2 1 0 0 1 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 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; 1HNMR: 84 83 m 1H | 80 80 dt 1H J 15 78 | 78 77 dd 1H J 15 81 | 77 77 t 1H J 82 | 77 76 td 1H J 13 85 | 76 75 dddd 2H J 13 33 41 87 | 35 34 q 4H J 71 | 12 12 t 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cc(C=Cc2n[nH]c(=O)o2)cc(C(C)(C)C)c1O | ir: 4 2 3 2 2 9 7 1 3 1 2 2 1 1 2 5 4 5 4 3 2 2 1 2 3 1 0 1 2 1 2 3 1 1 3 1 2 3 13 49 31 35 6 5 2 1 1 0 1 1 1 1 1 1 0 0 0 1 0 1 4 6 3 14 3 3 2 2 2 4 1 2 1 1 1 3 2 5 6 3 4 4 35 10 3 2 4 2 1 1 3 5 1 3 4 6 7 5 3 2 4 9 2 2 2 1 1 1 1 1 2 2 1 3 2 20 3 6 2 7 39 3 3 3 1 3 2 1 1 2 3 2 2 8 6 3 6 2 0 2 5 21 10 1 0 1 1 0 1 6 1 0 0 1 0 1 0 5 5 72 37 4 10 2 1 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 0 1 2 1 1 0 0 0 0 1 0 1 1 1 2 9 34 13 6 15 21 2 1 1 1 0 2 10 17 2 1 2 1 1 1 1 0 1 1 1 0 2 2 100 11 6 2 2 2 3 1 0 0 0 0 0 2 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; 1HNMR: 73 73 d 1H J 158 | 72 72 s 3H | 66 66 d 1H J 157 | 57 56 s 1H | 14 14 s 18H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC1CN(c2ccc(C3CCC4(CC3)OCCO4)nc2)C(=O)O1 | ir: 10 10 2 9 10 7 13 5 6 20 28 11 11 8 0 16 11 16 11 4 2 2 3 1 3 3 1 0 6 2 2 2 1 1 4 2 17 64 4 4 4 2 2 2 2 0 2 2 2 2 1 9 22 46 28 5 9 4 5 2 3 13 7 5 6 7 14 21 12 16 14 8 5 5 8 2 1 2 9 3 2 2 18 6 2 3 9 13 14 8 9 5 12 6 8 5 1 3 4 1 1 2 5 5 9 16 11 19 19 14 8 10 6 11 4 6 5 16 2 13 2 6 11 19 12 23 14 15 25 15 10 6 6 2 3 3 3 2 3 6 9 17 7 2 2 1 4 6 7 38 100 19 14 9 8 3 0 1 2 1 2 14 4 1 0 1 1 0 1 1 1 0 1 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 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 2 1 1 2 1 3 5 5 4 5 6 6 6 4 7 16 24 23 7 19 17 27 6 4 2 2 1 2 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 84 83 d 1H J 19 | 75 75 dd 1H J 20 84 | 72 72 dd 1H J 6 84 | 49 49 tt 1H J 31 38 | 42 41 dd 1H J 29 123 | 39 39 s 3H | 39 38 m 2H | 37 36 dd 1H J 38 117 | 34 34 s 2H | 31 30 m 1H | 22 21 dddd 2H J 57 78 103 152 | 20 19 ddd 2H J 78 102 145 | 19 18 ddd 2H J 79 103 145 | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CN(C(=O)c2cccc(C3CCCC3)n2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1 | ir: 1 3 4 2 6 4 5 8 2 4 3 2 4 4 6 5 4 4 5 23 9 3 4 6 3 2 3 7 6 20 4 3 4 4 6 8 2 4 8 5 4 6 5 4 14 7 7 18 10 5 8 1 3 17 4 1 3 7 4 2 10 11 5 10 21 11 5 15 19 6 3 4 10 7 6 13 9 6 7 10 15 7 2 2 3 5 21 9 14 8 4 16 25 10 11 20 10 8 11 7 16 8 26 45 6 4 3 9 20 19 53 22 17 20 7 9 17 15 8 18 19 19 36 15 17 12 12 6 16 10 28 38 6 7 5 4 12 13 4 26 33 40 16 3 10 22 5 11 16 17 3 13 3 4 4 13 3 1 3 13 3 2 6 33 3 1 2 4 3 0 3 33 3 2 2 2 2 1 10 3 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 1 2 3 3 2 2 3 4 4 3 4 8 4 5 9 16 12 17 22 14 9 16 17 24 52 97 100 67 88 54 30 7 5 4 4 5 4 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 85 85 s 1H | 79 78 m 2H | 76 76 t 1H J 21 | 76 75 ddd 1H J 9 20 79 | 73 72 m 2H | 72 72 ddd 1H J 9 20 81 | 41 40 m 2H | 40 39 s 2H | 38 38 m 2H | 33 32 pd 1H J 7 47 | 21 20 m 2H | 19 17 m 4H | 18 18 s 1H | 17 16 m 2H | 14 14 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)c1cccc(C2CCN(Cc3ccccc3)C2)n1 | ir: 4 3 15 5 4 3 3 2 2 3 10 1 2 1 1 3 1 1 1 1 1 2 2 4 1 1 1 1 1 1 7 2 8 3 1 6 1 1 1 2 55 4 3 0 4 6 6 47 27 4 1 2 1 1 1 1 1 1 4 2 1 3 2 3 4 1 5 4 8 3 1 0 1 3 1 1 3 7 19 3 9 26 9 11 2 1 2 1 4 13 3 2 1 5 1 2 4 12 3 1 2 2 4 7 29 5 4 1 1 6 5 2 1 1 1 2 1 4 14 12 9 9 6 2 2 4 9 6 13 6 11 7 4 2 3 12 5 2 14 25 6 7 12 5 4 1 8 1 1 1 2 3 1 2 1 8 26 5 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 2 2 2 2 2 2 4 4 3 4 26 13 23 100 93 33 3 3 2 1 1 2 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 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: 81 80 dd 1H J 12 76 | 78 78 t 1H J 77 | 73 72 m 4H | 73 73 s 3H | 37 35 m 2H | 35 34 ttd 1H J 7 34 44 | 33 32 m 1H | 30 29 m 2H | 28 27 ddd 1H J 56 75 119 | 23 23 dddd 1H J 45 55 73 137 | 21 20 m 1H | 16 16 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@]12CC[C@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C3OCCOC3C[C@@H]12 | ir: 7 13 18 10 6 7 7 8 6 10 10 8 8 4 5 5 6 4 5 3 1 8 10 3 12 6 9 1 1 12 12 5 5 4 3 2 2 4 3 3 5 3 3 1 6 7 5 2 3 9 15 25 7 8 4 0 2 5 6 8 11 9 10 23 31 25 28 51 13 23 36 8 10 7 9 6 11 7 18 29 11 19 9 40 62 100 70 72 68 22 21 12 17 16 9 22 18 12 5 7 12 7 6 13 11 14 24 23 15 5 3 8 13 14 25 7 17 14 15 15 19 23 16 6 20 8 10 11 11 17 16 10 8 12 11 13 8 4 4 6 3 2 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 3 1 1 3 3 1 1 3 3 1 2 3 3 2 3 4 5 3 9 9 12 9 20 21 11 10 20 9 18 33 84 51 13 8 4 4 5 6 5 3 23 43 13 6 3 2 5 3 2 1 3 3 1 2 2 3 2 2 3 3 1 3 3 2 2 1 3 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 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 1 1 1 2; 1HNMR: 40 39 tdd 2H J 21 49 110 | 38 37 m 4H | 36 36 dq 1H J 16 43 | 32 31 d 1H J 57 | 20 19 ddd 1H J 44 60 137 | 18 18 ddd 1H J 49 74 137 | 17 12 m 17H | 11 10 m 1H | 9 8 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)CCc1ccc(-c2ccnc(Cl)n2)s1 | ir: 8 2 0 3 4 2 1 3 4 2 1 3 3 2 0 2 2 1 1 2 2 1 1 2 2 1 1 5 3 2 2 3 4 4 9 10 38 9 3 3 2 1 3 3 3 1 1 3 1 2 3 6 4 4 3 3 2 1 2 2 3 1 4 3 4 2 1 2 1 1 2 3 2 3 10 3 2 18 15 20 12 7 7 4 7 9 5 3 2 2 2 4 2 2 5 7 7 7 4 3 1 1 3 2 1 5 4 6 1 2 5 6 5 2 4 3 7 3 4 2 1 2 3 1 0 2 2 5 1 5 6 14 3 3 4 3 3 12 3 1 9 61 4 2 13 3 12 33 86 14 4 2 1 4 4 7 100 2 3 2 2 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 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 1 1 0 1 2 0 0 1 2 1 1 1 1 0 1 1 2 1 1 2 2 1 1 2 2 1 2 3 2 1 1 4 2 2 5 5 6 14 9 8 20 1 2 3 3 3 5 14 3 1 2 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 84 84 d 1H J 38 | 77 77 d 1H J 40 | 74 73 d 1H J 71 | 70 70 dt 1H J 9 70 | 28 27 td 2H J 9 75 | 24 24 s 1H | 18 17 t 2H J 75 | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)C(F)(F)CNc2nc(Cl)ncc21 | ir: 2 3 2 4 8 4 3 5 3 2 1 2 4 6 7 7 3 2 3 4 4 12 11 13 4 6 2 4 5 2 2 2 3 2 4 6 7 18 28 14 8 3 4 3 2 7 9 3 3 3 4 3 2 2 3 4 4 3 2 2 2 2 2 2 2 2 3 2 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 2 2 2 2 2 2 2 2 2 6 4 2 3 3 2 0 24 14 10 5 3 2 2 2 2 1 5 3 5 5 4 4 4 4 4 4 2 2 3 10 9 9 6 3 3 4 4 3 6 8 9 2 3 3 2 3 16 17 3 100 57 0 6 30 12 1 3 2 1 1 2 2 11 3 4 2 0 1 3 2 0 1 3 2 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 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 3 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 3 3 4 4 10 24 27 9 4 2 3 2 1 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1; 1HNMR: 83 83 s 1H | 62 61 tt 1H J 27 57 | 44 43 td 2H J 57 130 | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2ccn(C)c(=O)c2C)c1 | ir: 2 2 2 6 9 11 17 4 6 2 2 2 3 2 3 5 3 3 2 2 3 2 5 7 8 5 3 2 2 2 1 9 4 9 6 5 3 3 3 1 1 10 24 77 46 68 16 21 30 19 12 9 7 1 2 4 2 1 2 3 2 4 4 6 6 3 10 15 15 10 5 6 3 5 4 4 3 3 4 6 3 2 5 4 3 3 10 12 6 5 14 55 5 3 6 5 3 11 10 3 1 2 4 4 2 3 3 2 1 2 3 2 1 2 3 4 7 5 4 4 4 4 7 6 6 9 5 20 4 7 5 3 3 3 3 3 3 6 28 55 33 47 31 10 18 40 19 5 5 6 5 7 14 30 27 34 48 25 19 17 4 4 3 3 2 4 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 3 3 4 2 1 2 4 4 1 3 6 7 6 6 13 11 13 55 41 100 45 41 18 7 3 5 7 4 2 2 4 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 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 77 76 dq 1H J 10 73 | 75 74 ddd 1H J 11 22 82 | 74 73 d 1H J 17 | 74 73 m 1H | 73 72 dq 1H J 10 73 | 70 69 ddd 1H J 10 18 79 | 38 38 s 3H | 34 34 d 3H J 10 | 21 21 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)cc1CCl | ir: 0 2 4 2 0 3 4 3 3 4 6 6 1 5 7 7 4 5 5 5 5 3 3 2 3 4 3 1 1 3 4 0 2 7 5 3 2 5 4 2 4 5 9 12 16 16 6 0 4 10 5 1 19 100 27 36 12 0 5 8 4 3 5 10 6 7 7 10 7 3 3 3 3 4 3 1 4 8 3 7 26 25 7 3 7 7 9 11 5 4 3 2 3 3 1 8 13 5 2 3 13 6 4 2 3 4 5 3 4 3 2 3 4 3 3 7 9 7 3 7 10 4 3 5 8 5 1 4 4 2 1 2 3 1 1 3 3 1 2 3 4 5 39 37 5 1 2 3 44 46 7 6 11 13 4 3 2 1 2 3 4 2 3 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 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 1 2 2 0 1 3 2 0 1 3 2 0 2 3 2 0 1 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 4 4 7 8 7 4 3 3 6 4 7 15 23 47 83 49 36 10 1 3 4 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 75 75 dt 1H J 8 20 | 74 73 dd 1H J 23 87 | 69 68 d 1H J 87 | 47 46 d 2H J 9 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)Cc1ccc(/C=N/c2cccc3c2COC3=O)cc1 | ir: 3 2 2 3 3 2 3 4 18 3 3 4 11 15 11 22 8 10 7 9 3 2 1 6 4 2 2 3 2 1 7 7 6 3 7 2 2 0 1 6 41 93 6 4 5 4 4 5 5 4 6 12 3 1 6 31 24 10 4 5 3 39 3 3 1 2 1 2 2 25 8 4 3 25 20 5 2 3 2 2 4 17 11 8 59 20 15 12 9 10 7 3 2 3 3 4 13 29 6 4 7 13 10 4 8 21 2 2 1 2 2 2 15 5 3 3 2 22 4 8 8 3 2 8 9 11 14 2 2 4 5 5 14 8 9 5 6 5 4 10 28 7 3 8 6 33 25 4 7 15 100 17 34 1 14 2 3 10 5 2 1 2 2 4 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 2 3 7 6 2 3 2 1 4 17 14 10 68 96 29 5 6 14 4 3 3 3 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 s 1H | 79 79 dd 1H J 11 75 | 77 76 m 2H | 74 73 dd 1H J 75 84 | 73 73 dq 2H J 9 79 | 73 72 dd 1H J 13 84 | 51 51 s 2H | 36 36 d 2H J 9 | 26 25 q 4H J 67 | 11 10 t 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(COC2CCCCCCCCCCC2)cc1 | ir: 0 1 2 0 1 3 2 3 2 1 1 1 1 2 1 2 1 1 0 0 1 1 3 1 0 0 1 1 2 13 8 4 3 1 2 2 7 13 15 41 35 44 8 2 5 3 2 2 1 1 1 1 1 1 0 1 1 1 2 1 1 0 1 4 3 8 11 14 10 12 4 2 7 2 2 2 4 4 15 5 2 2 1 1 0 1 1 2 2 16 2 1 1 1 1 1 1 5 3 3 2 2 1 2 2 2 3 2 5 11 1 9 22 10 7 4 3 4 8 11 9 6 5 5 4 6 4 3 6 2 1 2 4 2 19 6 12 3 1 1 1 4 9 13 3 4 6 2 1 0 2 3 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 2 2 7 10 6 8 5 3 2 5 6 10 34 23 32 100 46 8 5 1 1 3 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 q 2H J 10 | 73 73 m 3H | 46 45 d 2H J 7 | 36 35 p 1H J 57 | 17 16 m 2H | 16 15 m 2H | 15 13 m 18H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CN(C(=O)OC(C)(C)C)[C@H](Cc1ccc(OC)cc1)C(=O)OCc1ccccc1 | ir: 18 11 23 4 3 3 3 3 3 8 12 12 10 5 1 3 3 5 11 3 3 1 2 5 5 2 1 3 2 5 5 2 2 1 5 4 3 4 10 30 38 8 4 2 2 1 2 3 1 1 1 2 1 1 2 12 10 3 2 4 2 4 7 7 4 4 1 3 5 7 3 5 2 7 4 2 1 1 4 2 1 1 2 2 5 2 1 8 11 7 2 2 1 2 3 2 2 5 6 9 7 2 2 2 2 2 2 2 1 1 2 2 1 2 3 4 6 6 9 5 8 8 7 8 3 8 6 5 10 29 16 6 3 4 6 8 4 2 2 2 2 3 7 21 7 13 30 7 18 5 8 75 15 3 2 0 1 2 1 0 1 2 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 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 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 2 1 1 3 2 2 2 2 3 2 5 7 14 4 16 100 23 9 5 3 2 1 2 2 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 74 73 m 6H | 71 71 dt 2H J 9 86 | 68 68 m 2H | 52 51 m 2H | 46 45 t 1H J 84 | 42 41 q 2H J 66 | 41 40 d 1H J 146 | 39 39 d 1H J 146 | 38 38 s 3H | 33 32 ddt 1H J 8 84 131 | 31 30 ddt 1H J 9 86 132 | 15 14 s 8H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cn1ccnn1 | ir: 2 1 2 5 8 4 4 3 2 3 2 10 11 21 20 6 3 6 9 17 45 100 32 15 29 5 2 4 2 2 1 1 1 1 2 1 1 2 1 2 2 1 3 6 16 12 6 7 7 2 3 2 2 1 2 2 1 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 17 30 34 9 24 10 4 8 4 8 2 4 2 3 2 6 7 4 3 2 2 2 8 4 3 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 2 7 4 5 4 3 1 2 3 4 4 4 2 2 2 2 1 1 1 2 1 2 3 8 3 3 40 41 8 4 2 1 2 3 7 9 2 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 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 2 5 2 1 1 1 2 2 3 3 7 2 2 4 8 11 17 18 9 8 6 1 65 68 10 10 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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; 1HNMR: 99 99 s 1H | 78 77 m 2H | 51 51 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccnc(CCc2nc3cc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)cnc3[nH]2)c1 | ir: 12 3 5 4 14 11 3 4 4 3 6 5 15 23 13 13 9 5 3 9 6 6 5 8 10 21 8 1 2 2 4 3 3 11 23 4 2 3 10 9 16 4 1 4 5 3 4 3 21 9 3 1 2 8 12 3 6 6 14 12 9 2 2 6 12 7 6 6 10 16 6 2 6 14 5 6 5 13 100 23 6 2 4 9 7 29 11 6 22 3 6 5 4 2 5 2 13 36 1 10 8 6 1 1 2 2 2 2 3 1 1 1 1 1 2 3 6 3 2 6 22 29 5 3 3 3 2 2 6 7 16 3 1 1 1 3 9 3 3 4 2 2 2 3 7 15 23 15 11 8 5 6 53 14 9 21 11 2 3 7 21 8 3 3 5 2 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 1 0 0 0 1 1 1 0 1 1 1 3 2 0 1 3 1 1 1 6 14 11 14 57 37 11 6 2 3 3 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 2 4 8 14 10 10 7 3 3 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 88 87 d 1H J 16 | 83 82 d 1H J 16 | 81 80 d 1H J 47 | 79 78 m 2H | 78 77 m 2H | 67 67 dt 1H J 9 19 | 67 66 dd 1H J 21 47 | 38 38 s 2H | 32 31 m 7H | 30 30 m 2H | 26 25 m 4H | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)CN1CCC(COc2cnc(I)cn2)CC1 | ir: 5 20 21 13 7 8 24 29 14 3 12 18 8 20 16 25 10 7 4 3 2 8 7 3 2 2 2 1 2 2 6 3 4 3 4 6 4 5 2 2 1 3 3 3 2 4 2 1 1 3 1 1 1 1 3 8 9 4 6 5 5 16 17 10 5 3 2 5 9 13 100 3 5 6 10 16 38 32 43 57 10 10 16 89 49 14 4 5 6 7 6 4 4 16 36 8 6 5 4 3 8 4 40 8 12 12 21 24 6 13 25 44 14 4 7 4 5 4 2 4 5 3 3 5 6 5 3 12 14 17 48 9 6 3 2 3 4 3 2 12 5 0 1 1 1 0 0 1 1 0 0 11 5 1 1 1 1 2 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 2 2 3 5 5 2 3 3 3 7 5 8 12 27 5 4 4 2 2 3 7 4 11 40 90 58 18 5 1 2 4 2 1 1 1 1 0 1 2 2 1 1 1 0 1 1 2 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 0 0 0 1 0 0 0 1; 1HNMR: 81 81 s 1H | 78 78 s 1H | 42 42 d 2H J 59 | 29 29 ddd 2H J 51 77 119 | 29 28 ddd 2H J 50 77 119 | 27 27 d 3H J 139 | 22 21 p 1H J 60 | 20 19 dddd 2H J 51 60 78 126 | 17 16 dddd 2H J 50 59 77 126 | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(NC=O)c2cc(Cl)c(F)cc2c1=O | ir: 17 7 0 9 16 10 6 9 20 8 7 10 12 7 18 14 12 5 4 8 9 7 9 14 13 6 12 75 23 9 6 10 11 11 8 10 8 6 6 10 10 8 18 16 11 6 7 18 37 54 9 16 9 5 7 13 7 1 7 13 6 2 7 18 10 8 32 12 9 10 14 35 23 13 13 11 8 4 8 9 5 4 9 17 6 3 9 8 4 7 10 8 3 5 10 8 4 11 11 10 4 6 11 15 9 10 69 24 4 8 10 9 5 8 12 19 31 12 13 18 5 7 11 6 5 8 11 8 5 11 10 6 4 8 100 16 4 9 11 4 6 15 79 8 56 12 9 11 29 100 12 8 31 52 87 53 11 10 8 4 8 9 9 13 13 12 7 3 6 9 6 2 6 9 6 2 6 9 5 3 7 9 6 3 7 9 5 3 7 8 5 4 7 8 4 4 7 8 4 4 8 7 4 4 8 7 4 5 8 7 4 5 8 7 3 5 9 6 3 5 9 6 3 5 9 6 3 6 9 6 3 6 9 6 3 6 9 5 3 7 9 5 4 7 8 5 4 7 8 5 4 7 8 5 4 7 7 5 4 8 7 4 5 8 7 4 5 8 7 4 6 9 7 4 6 9 8 4 6 9 7 5 6 13 9 9 9 41 28 4 22 13 8 4 7 9 5 4 7 9 6 4 7 9 9 7 9 10 9 11 22 52 10 6 9 9 5 4 8 7 4 5 8 7 4 5 8 7 4 5 8 7 5 7 9 7 3 6 8 6 3 6 9 6 3 6 8 6 3 6 8 5 4 6 8 5 4 7 8 5 4 7 8 5 4 7 7 5 4 7 7 4 5 7 7 4 5 7 7 4 5 7 7 4 5 8 6 4 5 8 6 4 6 8 6 4 6 8 6 3; 1HNMR: 88 88 s 1H | 84 84 d 1H J 48 | 82 81 d 1H J 122 | 75 75 d 1H J 44 | 43 42 q 2H J 71 | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc(Br)c1)[C@H](Cc1ccccc1)NCc1cscn1 | ir: 6 10 10 18 6 5 5 6 2 6 6 7 9 8 5 5 1 3 7 4 4 5 4 2 3 7 11 5 3 6 18 10 20 12 10 10 9 9 5 32 14 23 9 4 5 15 22 37 8 13 11 1 4 6 4 9 7 5 6 6 10 4 8 7 5 6 14 10 14 28 7 7 5 7 5 5 8 9 18 11 6 5 3 2 3 71 27 15 13 23 4 2 3 4 1 3 7 17 11 8 11 9 17 47 50 23 29 8 12 4 4 2 4 5 3 7 8 14 7 7 4 16 18 14 10 13 7 10 15 9 3 4 6 8 4 12 15 18 10 35 27 9 9 100 13 4 4 27 14 4 2 34 16 2 9 5 2 3 2 7 48 11 2 3 2 0 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 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 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 3 1 2 3 6 8 9 11 8 1 10 9 13 9 9 52 39 84 57 52 22 13 5 4 3 5 3 3 2 3 3 2 2 3 4 4 9 18 10 5 13 26 9 7 4 2 3 3 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 96 96 s 1H | 88 87 d 1H J 16 | 79 78 t 1H J 22 | 74 74 ddd 1H J 12 21 79 | 73 72 m 8H | 47 46 dt 1H J 48 82 | 41 40 ddd 1H J 8 48 148 | 40 39 dt 1H J 59 82 | 40 39 ddd 1H J 8 48 148 | 31 30 ddt 1H J 9 58 147 | 29 28 ddt 1H J 9 59 146 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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