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CN(CCC#N)c1nc(CO)cs1 | ir: 0 9 17 9 1 9 18 8 2 10 16 10 2 10 16 8 5 14 14 7 4 11 13 5 7 12 16 9 7 14 12 5 5 13 11 4 8 19 11 4 5 13 10 2 7 15 13 2 7 15 10 3 9 16 9 2 13 29 12 0 11 18 9 3 11 15 10 10 12 13 7 4 11 15 11 5 11 24 16 6 13 14 9 12 24 33 37 21 45 15 8 7 14 13 5 9 13 13 4 8 18 12 13 15 20 23 3 12 16 11 3 15 21 25 4 11 19 13 6 18 17 25 20 15 38 16 30 24 16 7 4 12 15 7 7 12 20 8 7 11 14 5 4 12 11 4 4 12 11 4 5 12 10 3 6 13 9 3 6 13 9 2 7 13 8 2 8 14 8 1 7 14 7 1 8 14 7 2 9 13 7 2 9 13 6 3 9 12 6 3 10 12 5 4 10 12 5 4 11 11 5 5 11 10 4 5 11 10 4 6 12 10 3 6 12 9 3 7 13 9 2 7 13 8 2 7 14 8 2 8 14 7 2 8 13 7 2 9 13 7 3 9 12 6 3 10 12 6 4 10 11 5 5 11 11 5 5 11 11 4 5 11 11 4 6 12 10 4 7 17 14 5 9 25 26 28 18 15 12 6 9 22 19 100 66 97 29 31 39 16 10 7 11 17 46 19 33 15 9 5 9 11 6 5 9 11 6 5 10 11 6 5 10 10 6 6 11 10 5 6 11 10 5 6 11 9 4 6 11 9 4 7 11 8 4 7 12 8 3 7 12 8 3 8 12 7 3 8 12 7 4 8 11 7 4 9 11 6 4 9 11 6 5 9 10 6 5 10 10 6 5 10 10 5 6 10 9 5 6 10 9 5 6 11 9 4 7 11 8 4 7 11 8 4 7 12 8 4 8 12; 1HNMR: 67 67 t 1H J 9 | 47 46 dd 2H J 8 50 | 42 41 t 1H J 50 | 39 38 t 2H J 58 | 33 32 s 3H | 28 27 t 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C=Cc1cccc(Cl)c1 | ir: 0 1 2 2 1 2 2 1 0 1 1 2 3 8 2 2 1 1 1 1 1 1 1 1 1 1 1 5 4 3 3 2 1 2 4 9 1 2 2 1 1 1 2 3 34 2 14 6 8 11 3 2 3 3 1 0 1 3 1 1 1 1 1 0 1 2 2 2 7 13 9 5 2 1 2 3 2 3 5 1 1 2 1 2 5 15 7 1 1 2 3 10 4 2 2 1 1 2 2 3 1 6 15 1 2 3 7 1 2 1 0 1 2 1 0 1 2 2 2 3 4 4 1 9 4 2 1 1 2 1 1 10 21 5 1 2 3 4 8 10 11 100 38 3 0 1 1 2 1 1 2 4 6 5 8 2 6 11 3 2 1 1 3 3 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 0 1 2 2 0 2 4 4 6 15 22 16 30 24 1 2 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 t 1H J 21 | 75 74 m 3H | 74 74 dt 1H J 19 71 | 67 66 dq 1H J 10 159 | 24 24 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C(F)=C(/C)c1cc2c(cc1OCC)OC(C)(C)C=C2C(C)C | ir: 3 4 6 5 3 7 8 3 4 7 4 10 4 3 2 3 2 2 2 2 2 2 2 2 1 3 4 2 1 2 1 2 4 1 3 8 3 3 3 15 3 3 3 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 2 2 3 7 5 6 4 3 20 100 29 11 6 4 6 4 5 17 6 3 2 1 2 3 4 2 2 2 1 2 3 3 2 2 2 5 3 6 11 9 9 4 3 3 5 8 5 36 10 5 3 2 4 3 5 6 9 9 3 18 3 4 6 7 7 3 3 2 3 6 8 8 3 4 3 2 1 3 3 1 1 2 3 1 2 3 3 0 0 12 6 5 4 4 6 4 12 12 9 8 17 6 3 2 2 2 2 6 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 4 6 4 2 2 2 2 2 2 3 3 2 3 5 11 22 7 16 24 14 6 4 3 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 s 1H | 65 65 s 1H | 57 56 h 1H J 11 | 44 43 q 2H J 71 | 42 41 q 2H J 63 | 31 30 pd 1H J 10 65 | 26 26 d 3H J 48 | 16 15 t 3H J 63 | 15 14 d 5H J 9 | 13 12 t 3H J 71 | 11 11 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(OCC)c1cc2cncc(-c3cccc(Oc4cncnc4)c3)c2o1 | ir: 1 2 3 2 3 3 5 6 6 3 3 3 2 9 6 3 2 14 5 13 10 17 5 4 3 44 5 2 3 22 14 13 10 6 14 16 11 11 85 8 18 6 5 20 14 4 15 17 22 11 7 4 2 3 7 3 3 3 3 2 3 3 4 6 3 7 2 15 12 15 7 8 10 6 10 16 19 46 14 6 21 5 6 3 7 4 2 1 3 2 1 1 3 2 1 3 6 3 27 4 9 5 2 4 4 3 3 10 4 8 24 62 100 40 7 5 10 9 15 7 6 2 4 6 15 6 3 2 7 6 4 2 3 2 2 2 2 2 2 3 45 2 1 3 3 2 12 2 3 9 2 2 8 12 3 50 10 7 7 59 17 3 40 8 3 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 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 3 3 2 2 2 2 2 2 3 3 2 2 2 3 11 9 12 9 42 37 15 22 7 3 3 2 1 3 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 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 88 88 d 1H J 16 | 87 87 t 1H J 17 | 85 85 t 1H J 16 | 83 83 d 2H J 16 | 74 74 t 1H J 78 | 73 72 ddd 1H J 11 21 77 | 72 71 t 1H J 21 | 70 70 m 1H | 70 69 ddd 1H J 13 22 79 | 53 53 s 1H | 37 36 dq 2H J 61 113 | 36 35 dq 2H J 61 113 | 13 12 t 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1nc(-c2ccncc2)nc1-c1ccncc1 | ir: 1 1 1 2 2 1 2 1 1 2 5 4 4 2 2 1 1 2 3 10 14 100 86 5 8 7 0 3 8 12 5 2 4 4 3 2 2 1 2 26 2 1 1 2 2 3 2 2 1 1 1 1 1 0 1 2 2 1 1 1 1 1 2 6 3 1 2 2 1 1 10 9 18 17 16 4 2 2 2 2 2 1 2 2 1 1 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 7 7 6 5 4 2 3 2 2 4 7 5 2 3 3 2 2 2 2 3 15 10 2 3 3 2 42 15 4 5 13 56 14 14 3 2 6 5 3 16 10 4 2 1 2 2 1 1 1 1 1 2 4 7 20 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 2 2 1 2 2 1 1 1 2 1 1 2 5 11 10 15 18 18 14 6 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 89 88 m 2H | 88 87 m 2H | 80 79 m 2H | 78 78 m 2H | 43 43 t 2H J 46 | 20 19 qt 2H J 46 75 | 9 9 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC[C@H]1CN(C2=Nc3ccccc3Nc3sc(C(F)(F)F)nc32)CCN1CCF | ir: 10 11 8 12 26 9 8 13 6 5 9 4 5 8 7 5 2 8 15 3 4 10 5 3 7 6 6 4 4 11 12 8 3 7 6 2 4 5 6 1 3 7 22 57 6 4 5 2 4 5 5 2 3 6 4 3 6 10 4 1 5 6 8 4 10 7 8 8 10 8 5 3 4 6 5 6 5 5 5 6 4 5 11 34 17 8 7 6 10 7 6 5 5 4 3 4 14 9 23 54 18 18 100 12 18 4 1 5 7 4 0 3 7 8 9 13 8 5 30 11 10 14 8 8 13 9 4 6 7 3 2 5 7 5 8 10 6 2 4 5 5 10 10 55 5 2 2 4 4 2 26 5 4 2 6 13 8 40 3 5 4 4 2 4 3 1 2 4 3 1 2 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 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 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 3 2 5 4 2 4 6 5 2 4 6 5 6 9 8 10 37 13 6 4 2 3 5 3 2 3 4 2 2 3 4 3 2 4 4 2 2 4 5 11 7 18 13 4 3 4 3 2 2 4 4 2 2 4 3 1 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 80 79 s 1H | 70 69 ddd 1H J 13 70 84 | 69 69 dd 1H J 13 82 | 69 68 td 1H J 13 71 | 68 67 dd 1H J 14 72 | 46 44 m 2H | 38 37 m 3H | 37 36 dd 1H J 51 99 | 34 34 dt 1H J 64 112 | 33 32 m 1H | 33 32 s 3H | 31 30 ddd 1H J 37 56 113 | 30 29 ddd 1H J 37 55 115 | 30 28 ddt 1H J 47 137 231 | 28 27 m 1H | 28 27 m 1H | 19 18 ddt 1H J 63 81 127 | 16 15 ddt 1H J 63 79 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCN1CCC2(CCC(c3ccc(C)s3)(N(C)C)CC2)C1 | ir: 1 7 3 22 19 8 15 12 5 6 10 11 11 7 2 5 4 4 5 13 5 19 6 2 2 1 1 1 1 1 1 3 4 7 1 2 1 2 1 5 6 5 2 3 7 13 14 3 5 5 6 2 4 4 8 12 13 19 40 49 30 27 8 10 6 5 4 19 23 27 13 2 8 4 4 9 14 27 85 60 17 23 23 6 15 17 26 24 27 12 75 76 36 25 16 24 33 9 2 12 14 21 23 16 14 15 10 13 17 12 19 12 14 34 11 12 42 11 18 23 29 17 22 22 11 14 9 4 16 9 8 14 7 19 17 13 10 9 5 8 6 5 1 3 1 2 3 2 3 21 5 5 1 1 6 4 5 2 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 1 1 1 1 1 1 1 2 5 3 3 5 10 22 11 2 9 5 5 13 15 24 42 22 13 19 22 66 100 28 5 6 2 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 66 66 m 1H | 66 65 d 1H J 68 | 26 26 m 2H | 26 25 d 2H J 8 | 25 25 t 2H J 56 | 24 24 d 3H J 7 | 23 23 s 5H | 22 22 ddd 2H J 42 70 128 | 18 17 ddd 2H J 42 70 128 | 17 16 m 4H | 15 14 m 4H | 14 13 m 2H | 9 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(C(=O)Nc2cc(CCc3ccccc3)ccc2C(=O)O)cc1 | ir: 2 1 2 2 2 1 2 5 2 4 3 5 2 3 5 5 2 4 6 6 39 47 36 12 3 2 2 1 3 4 2 3 4 6 4 3 2 2 2 3 15 9 6 10 9 39 26 10 11 3 4 4 1 7 5 2 4 13 1 2 2 1 1 1 1 2 2 9 10 5 5 2 6 9 2 9 7 13 44 11 1 2 2 1 1 5 5 1 2 5 1 1 3 6 15 1 1 4 2 4 1 1 12 4 1 1 1 0 1 1 1 2 5 4 2 3 4 2 2 2 5 5 3 3 11 2 2 2 0 1 1 1 1 2 3 12 2 1 2 5 15 6 3 56 81 14 6 3 3 4 2 6 7 4 8 11 19 5 0 2 1 0 0 7 46 2 1 0 1 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 2 1 2 3 3 2 1 1 2 2 2 7 13 13 43 35 12 6 4 2 1 1 1 5 100 12 7 0 0 1 1 1 1 1 2 2 4 7 13 11 3 3 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 3H | 76 75 dt 1H J 9 20 | 73 72 m 2H | 73 72 s 1H | 72 71 m 4H | 70 70 ddt 1H J 9 20 82 | 29 28 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. |
CCCc1cc2nc(C(=O)OCC)cn2nc1Cn1ccnc1-c1cccc(F)n1 | ir: 2 1 1 1 1 1 1 2 1 0 0 1 1 1 1 1 3 1 2 0 1 0 3 1 2 2 0 0 1 0 1 5 2 1 2 6 6 9 2 1 0 2 3 0 1 4 4 6 2 1 5 5 2 17 3 2 2 2 5 2 1 1 1 0 1 1 1 4 1 1 1 1 5 4 2 17 11 22 46 8 1 1 1 3 10 11 5 3 5 1 9 0 1 7 4 2 43 4 1 2 3 3 1 1 6 10 5 5 5 3 2 5 16 15 26 10 4 4 4 8 5 9 6 4 6 3 6 4 1 1 1 3 5 6 2 14 3 1 1 1 3 3 4 7 0 0 0 0 0 1 13 5 2 3 1 0 0 0 0 10 0 0 0 0 1 1 0 0 1 1 21 1 1 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 1 1 5 1 2 3 3 3 6 5 4 3 4 5 5 16 30 20 27 100 44 27 14 1 3 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 82 81 dd 1H J 11 73 | 79 78 td 1H J 49 75 | 73 72 m 2H | 71 70 t 1H J 13 | 69 69 ddd 1H J 12 76 101 | 55 54 d 2H J 8 | 43 43 q 2H J 64 | 29 28 td 2H J 13 64 | 17 16 qt 2H J 64 76 | 14 13 t 3H J 64 | 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. |
N#CCC(=O)c1cccc(OCc2ccccc2)c1 | ir: 3 3 1 2 4 4 3 5 7 8 6 6 9 4 10 5 3 2 1 2 2 2 2 3 4 4 3 3 5 4 21 14 9 16 15 4 5 9 90 13 100 37 5 7 4 1 3 12 30 0 1 4 2 1 5 9 9 5 4 5 3 1 3 4 3 4 10 15 11 3 6 5 2 1 4 3 3 4 8 6 3 3 5 4 2 1 2 3 4 9 3 4 2 2 3 3 2 5 6 3 1 2 3 3 1 2 7 4 2 3 5 2 1 2 4 2 0 3 6 4 8 9 4 6 13 15 13 3 3 3 5 2 1 4 7 14 3 5 4 2 6 7 20 37 71 12 5 2 3 4 3 5 3 5 3 2 12 3 2 1 2 3 2 2 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 8 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 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 3 4 6 3 3 4 4 1 3 11 23 9 18 84 46 12 6 3 2 2 3 3 3 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 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1; 1HNMR: 78 77 ddd 1H J 10 21 79 | 74 73 m 7H | 73 73 m 1H | 70 70 ddd 1H J 9 17 81 | 51 50 t 2H J 9 | 43 42 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1cnc2c(N)nc(N)nc21 | ir: 5 9 3 4 3 5 21 6 3 5 4 2 5 9 10 6 3 3 5 2 4 5 5 3 5 8 3 3 8 9 5 10 14 5 12 17 5 16 7 14 12 45 32 18 79 3 2 4 4 8 8 4 7 2 6 1 2 1 2 2 2 3 2 1 3 2 3 2 9 7 4 4 5 3 3 15 6 11 7 4 16 5 6 9 8 1 11 4 1 1 1 2 4 19 7 6 3 5 17 2 3 1 1 4 0 1 1 1 1 5 7 4 1 4 2 1 1 2 3 12 4 3 3 2 1 4 5 4 14 8 9 2 3 4 4 21 4 7 40 8 9 11 12 9 6 4 3 11 3 7 22 9 6 2 1 1 3 1 1 1 4 1 1 1 1 4 3 72 8 9 2 3 28 2 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 2 1 1 1 1 1 1 2 2 3 2 7 7 13 6 46 38 16 6 23 13 6 2 4 3 6 5 3 1 2 2 5 19 3 2 2 3 4 11 100 18 7 1 1 2 0 1 2 1 1 0 2 2 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 m 1H | 80 79 d 1H J 7 | 76 75 dd 2H J 9 43 | 75 74 m 1H | 75 74 d 4H J 47 | 73 72 ddd 1H J 41 50 92 | 72 72 s 2H | 62 62 s 2H | 46 46 qd 1H J 7 60 | 18 17 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](OCc1ccc(-c2ccccc2)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1 | ir: 5 3 2 2 1 2 1 5 4 3 6 19 3 3 4 8 3 1 1 1 1 1 1 1 7 1 3 10 4 5 11 3 9 4 4 10 9 4 7 24 59 100 10 13 20 10 6 2 2 5 3 11 4 10 7 10 6 4 2 2 1 5 6 2 3 4 4 4 6 16 19 14 5 3 1 1 2 2 6 2 2 1 1 1 1 1 2 8 12 8 4 3 3 3 3 2 2 3 8 2 1 2 0 2 1 1 0 1 1 1 1 1 1 1 1 1 5 14 6 4 6 4 1 2 6 11 7 10 3 9 8 3 4 6 11 21 6 3 3 3 3 28 20 25 4 18 37 3 9 2 2 11 18 79 2 2 1 1 1 2 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 1 1 2 1 1 1 1 2 2 3 2 1 4 3 2 2 27 16 16 49 51 15 9 5 3 3 4 2 2 1 1 1 1 1 1 0 0 1 1 0 1 0 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 1; 1HNMR: 76 76 m 2H | 76 75 m 2H | 75 74 m 2H | 74 73 m 1H | 74 73 m 1H | 73 73 m 3H | 73 73 m 3H | 73 72 m 1H | 51 51 d 1H J 9 | 48 47 m 2H | 46 45 dt 1H J 8 119 | 15 15 s 2H | 15 15 s 2H | 13 13 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C=C(CCC2OCCO2)CCC1 | ir: 9 5 0 6 14 8 32 100 25 5 9 27 25 6 2 7 16 13 5 24 5 9 14 8 12 19 7 7 7 5 7 7 7 3 3 7 6 3 4 9 17 7 6 8 6 2 4 9 8 3 8 18 17 6 6 12 9 12 28 25 15 10 9 10 6 4 16 19 26 28 8 8 6 9 8 22 53 46 40 21 14 9 7 9 5 5 15 13 11 6 8 11 4 4 16 14 4 5 8 6 3 6 8 17 15 8 9 13 7 9 11 15 13 13 25 18 12 15 22 27 38 11 15 13 20 9 11 7 5 6 9 10 5 8 17 8 5 7 6 33 35 10 8 5 4 7 7 3 4 7 6 3 4 7 6 3 4 6 9 47 11 9 6 2 4 8 5 1 4 8 5 1 5 8 5 1 5 8 4 2 5 7 4 2 5 7 4 2 6 7 4 3 6 7 3 3 6 7 3 3 6 6 3 3 6 6 3 4 7 6 3 4 7 5 2 4 7 5 2 4 7 5 2 4 8 5 2 5 8 5 2 5 8 4 2 5 7 4 2 5 7 4 2 5 7 4 3 6 7 4 3 6 7 3 3 6 6 3 3 6 6 4 4 7 6 3 4 8 7 4 5 10 8 6 18 23 21 11 8 8 7 13 15 37 53 13 38 19 6 4 6 7 5 4 5 7 4 3 6 7 4 3 5 6 4 3 6 6 4 3 6 6 4 3 6 6 3 4 6 6 3 4 6 5 3 4 6 5 3 4 7 5 3 4 7 5 3 4 7 5 2 5 7 5 2 5 7 4 3 5 7 4 3 5 6 4 3 5 6 4 3 5 6 4 3 6 6 4 3 6 6 4 4 6 6 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 7 5 3 5 7 5 3; 1HNMR: 59 58 hept 1H J 10 | 49 49 t 1H J 35 | 40 39 m 2H | 38 37 m 2H | 27 26 m 2H | 26 25 td 2H J 13 88 | 24 24 td 2H J 9 77 | 18 17 td 2H J 34 88 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN1C(=O)COc2ccc(C3CC(=O)C(C(CC)=NOCC)=C(O)C3)cc21 | ir: 6 3 4 5 14 7 3 12 26 15 27 13 18 12 7 26 34 21 39 51 47 43 22 26 12 20 25 21 19 20 5 4 7 11 7 7 3 5 3 3 4 12 9 18 6 4 4 2 2 4 5 2 14 19 8 12 13 24 13 13 7 4 3 12 13 5 7 19 21 11 9 27 7 9 12 31 9 20 6 2 4 3 4 1 3 12 8 15 5 18 13 33 58 20 18 19 10 23 18 11 16 10 17 8 12 5 8 14 10 11 9 6 7 8 6 2 9 5 4 4 17 13 29 6 15 8 18 8 16 7 5 18 14 6 5 3 10 6 14 7 40 4 3 2 5 10 17 69 100 15 4 19 6 1 5 19 36 12 6 1 1 1 1 2 11 1 1 1 0 0 1 1 0 0 1 1 5 11 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 2 4 1 2 4 7 7 9 7 4 4 7 5 6 29 33 32 25 44 34 13 4 1 8 29 49 10 5 3 1 1 1 1 1 32 30 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 73 dd 1H J 8 21 | 70 70 ddd 1H J 7 22 90 | 68 67 d 1H J 89 | 48 47 s 2H | 46 45 d 2H J 26 | 42 41 q 2H J 64 | 34 33 m 1H | 32 31 dd 1H J 72 162 | 30 29 dd 1H J 72 162 | 29 28 m 3H | 27 27 t 1H J 25 | 26 26 dd 1H J 73 159 | 13 13 t 3H J 64 | 13 12 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOc1cccc2c1C(N)=NS(=O)(=O)N2 | ir: 2 7 11 7 7 3 4 3 4 6 9 12 9 4 7 4 2 4 3 8 3 6 7 6 5 6 6 6 5 5 5 2 3 6 5 7 3 9 6 1 5 10 5 4 9 9 18 12 16 11 14 10 16 26 31 12 26 26 16 4 8 2 4 5 5 5 7 3 15 14 6 10 5 6 5 3 4 6 5 6 8 10 7 3 7 48 40 18 5 4 2 2 7 8 1 3 2 2 1 1 3 2 6 8 16 17 2 3 4 2 10 6 7 3 3 3 2 3 4 3 6 2 4 6 10 19 11 10 8 17 8 9 7 6 9 11 9 21 41 10 25 30 22 20 6 8 4 4 3 10 41 4 4 2 2 3 2 10 19 46 9 1 3 3 1 0 1 3 2 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 1 2 2 6 5 15 8 4 1 0 2 2 2 1 2 2 1 1 2 2 2 3 7 14 14 14 13 9 4 3 4 17 32 20 9 21 75 100 5 3 2 3 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 97 96 s 1H | 73 73 m 3H | 71 70 dd 1H J 11 82 | 66 65 dd 1H J 12 80 | 41 41 t 2H J 54 | 20 19 qt 2H J 53 79 | 11 11 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(CNC(=O)c2ccnc(N3CCN(Cc4ccc(F)cc4)C3=O)c2)cn1 | ir: 2 1 3 1 5 5 10 19 27 10 7 5 4 8 4 7 2 3 4 5 5 4 4 4 4 4 6 6 2 4 15 6 6 11 10 20 37 15 68 21 21 7 8 2 3 5 4 3 6 9 14 7 7 11 23 52 17 4 3 3 2 2 2 3 2 11 5 15 27 26 99 24 12 6 5 9 5 2 1 1 5 3 3 2 6 7 11 5 7 4 1 2 10 7 6 10 13 20 6 10 3 6 4 3 3 3 2 2 3 2 3 3 3 4 2 2 2 4 4 7 10 8 7 13 18 33 5 11 7 4 3 3 6 8 11 21 6 2 4 26 16 7 15 58 29 62 26 100 24 6 5 5 7 4 14 12 3 2 3 2 2 3 2 10 16 5 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 4 2 1 1 2 3 3 6 3 3 3 2 6 3 8 10 16 36 36 53 6 6 5 4 4 2 3 1 2 1 1 2 3 2 2 2 2 3 1 5 8 9 18 37 20 6 4 2 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 d 1H J 49 | 84 84 d 1H J 10 | 83 82 d 1H J 13 | 81 80 t 1H J 63 | 76 76 dd 1H J 22 49 | 75 75 d 1H J 21 | 74 73 ddt 2H J 8 35 81 | 71 70 m 2H | 48 47 dd 2H J 8 64 | 46 46 t 2H J 9 | 41 41 m 2H | 36 36 m 2H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2cc(C)ccc2[n+]([O-])n1 | ir: 1 0 0 1 1 1 1 1 1 0 0 4 2 1 0 1 1 2 1 6 4 1 0 1 1 0 0 1 1 1 3 1 1 0 0 1 1 0 0 1 1 0 6 4 1 0 1 1 3 4 9 13 29 13 3 3 1 0 2 6 1 1 2 1 2 3 2 4 5 2 1 10 12 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 3 1 5 5 2 2 1 1 1 1 0 2 2 1 0 1 1 1 0 1 2 2 1 1 3 3 3 2 4 2 1 2 2 4 2 3 2 2 1 1 3 2 1 3 4 16 4 2 18 23 6 1 3 7 1 1 1 1 1 3 2 1 1 4 7 1 1 19 100 2 1 1 1 1 29 5 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 1 0 1 1 1 1 1 2 1 1 1 5 5 4 7 14 16 3 4 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 35 35 d 1H J 57 | 31 30 d 1H J 16 | 28 28 dd 1H J 15 57 | 26 25 q 2H J 59 | 11 11 t 3H J 60 | 9 9 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3CC[C@H](NCCO)C3)ccc12 | ir: 0 4 5 5 5 8 9 6 3 4 5 2 2 3 4 3 7 3 4 3 2 3 3 3 3 3 3 4 4 3 2 3 3 3 5 3 5 3 3 4 2 4 6 11 11 4 4 4 5 5 4 2 4 6 10 17 8 2 3 3 2 4 2 3 2 3 3 2 2 3 2 3 2 2 3 3 2 2 2 2 2 3 3 3 5 11 86 8 8 4 4 5 3 2 3 3 4 3 2 9 3 3 2 2 4 2 1 3 4 6 6 9 5 9 4 5 7 12 1 10 4 4 3 3 5 6 5 3 3 2 3 3 3 3 3 6 5 4 4 2 2 17 3 3 6 32 12 24 9 2 3 11 3 2 2 1 3 16 1 3 2 0 1 2 2 4 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 3 3 2 2 4 3 2 4 6 7 9 14 5 5 4 2 5 7 17 100 13 3 2 3 2 3 2 3 3 5 7 26 6 9 25 12 8 4 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 92 s 1H | 81 80 d 1H J 76 | 78 78 d 1H J 84 | 76 75 d 1H J 86 | 71 71 d 1H J 75 | 38 37 m 1H | 37 36 m 3H | 36 35 m 2H | 34 33 dtq 1H J 19 38 76 | 31 30 m 2H | 29 28 m 1H | 27 26 m 1H | 25 25 d 2H J 74 | 21 20 dddd 1H J 18 57 75 128 | 20 19 tp 1H J 61 75 | 18 17 dddd 1H J 37 57 76 127 | 16 12 m 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)OC(c1ccccc1)c1ccc2nccnc2c1 | ir: 1 1 3 7 1 3 3 2 7 2 1 1 1 1 2 1 1 7 3 2 1 1 1 0 1 1 1 1 1 3 2 9 21 2 36 1 1 1 2 55 2 1 2 9 12 4 2 1 1 3 2 6 2 1 1 0 15 19 4 3 1 1 3 0 2 1 1 3 11 7 9 61 7 6 50 3 3 4 3 3 1 1 1 1 1 1 4 3 100 9 6 3 9 3 2 5 7 9 5 2 3 11 14 4 2 1 5 2 1 1 1 1 1 1 0 5 3 7 2 2 2 4 7 3 2 1 3 1 1 1 0 3 9 2 1 23 1 0 1 1 1 1 7 6 2 3 2 2 5 1 1 13 3 3 2 2 3 1 0 1 1 0 0 1 0 1 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 3 2 0 1 1 1 0 1 1 1 1 1 1 2 14 9 8 8 85 15 8 2 1 1 3 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 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 0 1; 1HNMR: 88 88 d 1H J 35 | 88 88 d 1H J 33 | 80 80 m 2H | 77 76 m 1H | 74 73 m 6H | 66 66 s 1H | 31 30 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(F)c(Cn2nc(-c3ncc(O)c(Nc4ccncc4)n3)c3c2CCC3)c(F)c1 | ir: 3 3 3 2 4 5 5 4 7 23 46 13 11 18 5 9 4 11 11 10 8 11 23 5 4 4 2 5 2 4 11 12 33 70 31 6 6 8 4 1 2 4 17 14 13 11 7 3 14 7 9 5 7 14 35 35 26 9 7 6 3 2 2 9 15 2 23 20 9 7 13 20 28 25 10 10 6 2 3 3 2 3 6 5 38 47 23 7 14 2 4 33 3 2 1 2 1 2 2 25 5 2 14 20 100 23 5 21 24 9 4 43 13 5 3 34 16 10 15 5 8 3 2 3 6 9 7 12 6 1 0 2 5 5 1 2 2 5 7 3 7 9 9 4 4 4 10 6 13 21 8 5 9 9 32 11 6 5 14 8 17 27 45 14 6 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 3 2 1 1 2 2 4 4 2 2 2 1 3 3 6 12 14 10 24 13 12 5 1 3 3 6 57 38 4 1 1 2 2 2 1 1 2 3 2 3 7 6 11 44 20 14 8 4 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 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; 1HNMR: 93 92 s 1H | 90 89 s 1H | 85 84 m 3H | 76 75 m 2H | 65 64 m 2H | 55 54 t 2H J 51 | 41 41 q 2H J 67 | 28 27 m 4H | 23 22 p 2H J 60 | 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. |
CC1(C)OC[C@@H](COc2cncc(C(=O)O)n2)O1 | ir: 3 2 5 5 4 4 4 4 8 6 6 9 17 20 13 11 12 13 13 8 13 15 69 41 44 11 5 4 3 3 3 2 3 3 3 5 7 6 4 3 2 3 3 2 2 3 3 2 4 4 3 3 3 4 3 3 3 4 5 3 5 3 3 2 11 5 5 9 5 4 5 4 4 5 4 4 4 6 14 76 30 10 4 5 3 3 3 12 7 7 5 4 6 4 4 3 4 7 22 6 6 9 6 4 4 4 4 10 4 3 3 3 4 5 7 9 5 15 4 5 3 3 3 3 4 4 7 7 3 6 54 8 10 2 2 3 3 2 2 3 3 3 8 11 4 9 15 2 3 2 2 3 2 3 3 3 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 3 2 3 3 3 3 3 3 4 3 5 5 4 6 9 8 4 3 3 3 2 2 2 4 4 0 100 95 84 1 4 3 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 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; 1HNMR: 84 84 d 1H J 16 | 83 82 d 1H J 18 | 46 45 m 1H | 44 43 m 2H | 40 39 m 1H | 38 37 m 1H | 14 14 s 3H | 14 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(c1ccccc1)n1c(C)cc2c1ccc1nnc(C)n12 | ir: 0 2 1 1 1 2 8 8 2 3 4 10 6 3 1 1 2 1 2 14 2 1 1 1 1 1 1 1 4 3 9 9 3 7 3 1 2 4 7 21 54 30 9 5 1 1 1 1 1 2 1 0 3 1 1 1 1 3 2 3 17 13 4 4 3 2 3 10 7 10 4 7 10 12 17 2 4 2 5 5 1 1 2 1 2 1 2 1 11 4 5 7 2 1 1 3 3 6 4 7 2 2 0 3 3 4 5 4 9 8 9 21 8 3 3 4 2 3 6 4 6 3 5 4 30 9 15 4 1 4 13 7 3 12 28 22 7 2 0 2 1 1 11 12 26 4 3 15 6 2 1 2 3 1 1 17 4 11 1 1 2 1 11 4 1 1 0 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 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 2 0 1 3 5 2 2 3 4 3 3 6 3 2 7 6 10 5 31 38 21 45 61 100 48 19 13 1 3 4 4 1 2 2 0 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 80 79 d 1H J 86 | 74 74 d 1H J 86 | 73 72 m 3H | 73 72 s 3H | 61 61 d 1H J 8 | 50 49 m 1H | 24 24 s 2H | 22 21 m 4H | 19 18 dtd 1H J 42 73 128 | 16 15 dtt 1H J 58 73 130 | 15 13 m 3H | 9 9 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(NCc1ccc(Cl)cc1Cl)N1CC2CN(c3ncccn3)C2C1 | ir: 2 1 1 1 1 1 1 1 2 6 1 1 1 1 1 1 1 1 1 1 2 3 18 2 1 1 4 3 0 0 1 1 1 1 3 2 1 2 9 14 13 7 5 5 10 8 2 1 2 1 1 0 4 6 25 45 5 6 2 4 4 1 1 1 4 5 6 7 2 2 1 1 0 2 1 1 3 10 2 0 1 1 0 0 1 2 0 0 1 1 1 1 15 4 4 1 1 2 3 1 1 4 12 1 2 2 3 2 14 4 2 1 1 0 0 1 1 1 1 3 2 2 7 2 5 3 6 1 1 1 3 1 2 2 2 1 2 8 10 3 12 3 2 2 6 100 30 18 23 9 2 12 36 20 20 7 7 2 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 2 1 1 2 2 2 4 2 3 5 15 29 4 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 3 8 4 9 12 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 d 2H J 44 | 75 74 d 1H J 21 | 74 74 dt 1H J 9 82 | 73 73 dd 1H J 21 82 | 65 65 t 1H J 45 | 63 62 t 1H J 60 | 46 46 dd 2H J 7 60 | 45 44 dt 1H J 32 57 | 42 41 dd 1H J 47 133 | 40 40 dd 1H J 32 111 | 39 39 dd 1H J 47 133 | 38 37 dd 1H J 26 116 | 37 36 dd 1H J 32 111 | 35 35 dd 1H J 28 118 | 29 28 dddd 1H J 27 48 55 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccc(O)c(C(=O)OC)n1 | ir: 3 4 9 7 6 9 22 16 52 18 17 34 23 18 9 9 11 8 6 15 22 23 27 8 4 5 5 4 6 3 3 4 2 2 3 3 3 0 5 31 29 37 6 0 1 2 2 3 2 2 2 3 7 11 27 9 4 3 2 2 2 3 2 2 3 3 6 1 2 2 2 2 3 2 1 2 3 3 2 2 13 8 2 2 3 3 2 2 9 7 6 4 3 4 9 7 8 8 7 35 100 57 4 3 1 1 2 9 17 2 2 4 3 3 2 2 1 3 4 2 2 3 18 16 8 9 12 6 4 2 2 2 2 2 1 2 2 3 4 6 7 2 4 5 24 54 63 55 7 3 5 7 3 2 1 2 2 3 3 18 14 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 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 2 2 1 2 2 4 3 3 8 19 6 3 3 21 20 33 14 4 3 2 1 2 2 3 2 2 2 3 2 4 3 13 31 45 52 32 17 15 5 2 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 d 1H J 84 | 70 70 d 1H J 82 | 62 61 q 1H J 47 | 39 39 s 3H | 29 29 d 4H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1c[nH]c(C=O)c1 | ir: 3 2 2 3 3 1 3 3 2 9 12 2 2 13 40 49 13 1 5 3 2 3 0 2 4 4 0 2 2 0 0 4 4 23 75 8 3 3 2 1 1 2 2 1 1 3 7 24 13 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 4 5 17 24 18 27 2 3 2 1 1 1 2 2 2 1 1 1 1 1 2 4 2 1 1 1 1 1 1 1 1 2 2 1 1 4 5 69 45 27 27 5 5 8 3 3 2 1 1 2 2 2 2 5 14 12 3 4 9 73 46 5 45 61 35 5 2 1 2 2 1 2 2 1 2 6 28 10 3 3 16 19 36 70 7 5 2 1 3 2 10 3 2 2 1 4 5 5 2 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 6 3 1 1 1 2 1 1 1 2 2 2 3 3 11 3 5 14 15 15 22 29 17 14 4 2 1 2 1 1 2 1 1 1 2 3 2 1 2 4 3 4 5 17 100 49 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 95 s 1H | 77 77 dd 1H J 16 70 | 73 73 d 1H J 17 | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CN(C(=O)C(C)(C)C)c2ccccc21 | ir: 4 3 4 7 5 4 6 4 4 3 8 5 2 2 1 2 4 3 3 1 1 1 1 2 2 2 9 2 3 5 5 4 12 16 16 17 53 24 7 2 7 2 29 100 4 4 2 0 1 3 2 1 1 3 2 1 1 2 2 3 3 5 5 2 1 2 1 1 3 2 2 0 2 4 28 1 2 3 1 1 2 1 2 2 5 4 1 1 2 2 1 2 2 12 6 9 3 6 5 2 2 3 2 3 3 2 1 3 3 4 2 3 3 1 1 2 2 16 18 21 23 6 3 6 5 23 28 9 9 4 7 23 11 7 6 3 7 6 7 1 1 3 18 3 2 30 41 45 30 29 8 4 2 0 1 9 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 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 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 2 2 2 3 1 2 4 7 4 10 26 7 5 23 29 5 3 0 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 5 12 29 6 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 2H | 73 72 m 3H | 59 59 d 1H J 88 | 50 50 ddd 1H J 38 46 86 | 44 43 dd 1H J 40 123 | 41 40 dd 1H J 46 123 | 34 34 s 3H | 14 14 s 8H | 13 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C(=Nc1ccc(-c2c[nH]cn2)cc1)NC1CCCCC1 | ir: 4 4 2 8 5 6 4 8 6 5 2 6 8 6 5 9 8 6 6 7 9 12 6 7 7 5 8 11 9 15 9 7 8 16 7 26 30 20 16 11 6 4 4 5 6 4 5 8 5 13 11 11 13 10 30 21 50 48 11 7 7 6 8 11 9 6 8 10 20 22 34 10 3 2 6 7 9 7 7 5 4 3 4 5 3 2 6 10 33 20 11 19 28 20 12 8 15 19 17 10 22 39 6 15 7 11 14 34 34 65 28 61 19 31 36 39 18 22 24 36 16 20 19 13 7 21 25 28 20 21 17 18 14 11 15 36 40 39 17 3 3 4 5 2 2 4 4 2 2 5 5 4 11 18 18 17 3 5 3 1 3 5 5 9 3 5 3 1 3 6 3 0 3 5 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 2 3 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 2 3 4 2 1 3 4 2 1 3 3 2 2 4 3 2 3 5 3 3 3 5 4 3 5 6 9 8 16 12 11 15 13 13 16 11 32 16 75 41 53 58 100 23 13 11 8 7 9 10 8 23 29 25 9 3 7 14 8 11 13 13 18 9 8 7 4 2 4 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 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 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 79 79 dd 1H J 18 55 | 78 78 m 2H | 77 77 m 2H | 74 74 m 3H | 56 55 t 1H J 79 | 35 34 dpd 1H J 18 46 77 | 18 17 dddd 2H J 45 60 86 131 | 17 16 m 2H | 15 14 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(C)c(-c2ccnc(Nc3ccc(Cc4ccncc4)cc3)n2)s1 | ir: 2 4 1 3 8 3 5 3 4 8 12 13 3 1 2 3 5 4 6 7 8 13 8 10 14 3 4 5 3 2 4 6 12 12 8 6 31 24 10 7 4 3 1 6 2 9 20 1 8 3 2 4 2 2 5 7 16 16 7 3 1 3 3 3 2 14 6 3 3 4 8 7 17 7 6 22 3 2 2 2 1 2 3 8 4 3 3 4 10 5 7 5 1 1 4 4 4 21 14 5 1 4 7 8 7 10 2 1 1 3 11 16 11 2 1 1 1 1 2 3 4 5 3 4 2 10 7 7 7 7 1 1 0 5 9 1 0 6 5 31 30 3 2 2 1 3 23 5 15 56 11 9 100 9 25 3 15 64 12 27 10 3 3 17 8 0 1 2 1 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 1 1 1 2 2 2 3 11 5 6 21 27 37 8 7 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 7 6 36 26 17 2 2 1 2 1 1 1 2 2 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 91 91 s 1H | 86 86 d 1H J 42 | 85 84 m 2H | 73 73 d 1H J 42 | 72 71 m 7H | 40 40 p 2H J 9 | 27 27 s 2H | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1nc(C(=O)NCC(=O)O)c(O)c2c(Cl)c(Cl)n(CCc3ccccc3)c12 | ir: 5 3 5 3 3 3 4 3 4 6 14 3 50 32 14 6 3 7 10 23 43 27 30 30 16 15 14 8 24 30 8 13 24 18 8 13 4 3 8 21 100 12 8 3 6 7 8 9 8 10 4 2 3 8 3 0 3 4 2 0 2 3 2 1 2 3 2 1 5 30 3 1 3 3 4 19 8 7 22 41 22 18 30 8 7 5 4 4 4 15 1 11 18 13 3 20 11 8 6 3 3 3 2 2 3 2 1 2 7 3 2 3 10 5 4 8 38 3 5 8 6 26 55 15 8 21 8 9 21 3 3 3 4 10 7 39 5 4 3 10 14 30 42 69 14 17 11 9 11 8 3 9 3 1 2 3 3 2 2 4 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 4 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 3 2 1 1 2 2 1 2 2 2 1 2 3 2 2 3 5 4 8 3 2 2 2 2 4 4 8 11 4 10 20 6 5 4 4 2 4 10 68 75 35 8 2 2 3 3 1 3 3 2 4 6 19 59 43 12 7 8 11 3 4 2 1 3 2 1 1 2 2 1 1 3 2 1 1 2 2 1 2 3 2 0 1 3 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 83 82 t 1H J 70 | 73 72 m 3H | 72 71 ddt 2H J 9 15 75 | 44 43 t 2H J 55 | 41 40 d 2H J 70 | 30 29 tt 2H J 8 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@H]1CCNC1)OCc1ccccc1 | ir: 2 1 2 1 1 1 2 3 1 2 1 4 4 4 5 6 5 6 3 6 3 3 1 7 11 18 8 2 2 5 5 4 5 4 6 13 11 23 17 100 86 16 74 12 7 14 10 2 5 5 6 3 6 3 5 2 7 16 5 2 7 8 11 5 6 13 23 8 8 11 3 4 2 3 4 2 3 5 4 1 1 1 1 1 2 1 1 1 6 11 4 2 2 2 1 1 2 5 7 3 3 3 1 3 5 10 8 12 27 16 37 13 23 22 29 26 4 6 3 4 5 8 16 11 9 10 14 9 8 2 2 2 2 1 8 14 6 4 3 1 2 3 7 11 16 100 32 19 6 99 4 10 3 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 2 3 4 4 2 4 17 7 21 34 26 12 1 0 2 4 2 1 3 2 1 1 1 2 1 1 3 4 18 24 2 4 42 40 30 9 7 3 3 3 1 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 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 5H | 56 56 d 1H J 79 | 51 51 s 2H | 41 40 dddd 1H J 18 27 54 108 | 32 31 dtd 1H J 19 33 140 | 31 30 dddd 2H J 12 36 85 137 | 29 28 m 1H | 20 19 m 1H | 18 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC(C)(C)NC=N1 | ir: 4 1 3 1 2 1 0 8 9 10 3 2 3 8 8 8 3 1 3 2 1 1 1 1 1 1 1 11 2 1 1 2 1 1 2 2 1 0 1 1 1 0 1 2 2 0 1 1 1 0 1 2 2 1 1 2 1 0 1 2 2 1 3 2 3 1 1 1 0 0 1 2 2 6 1 1 1 0 1 1 1 1 2 1 1 0 1 1 1 1 2 2 2 1 1 1 0 0 1 1 1 2 2 1 7 8 4 1 0 1 1 1 0 1 1 1 2 3 2 3 2 2 2 1 2 3 5 3 2 3 6 3 2 7 6 3 1 2 8 14 65 61 16 4 2 1 2 0 1 1 1 0 0 2 1 45 6 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 2 1 1 0 1 1 1 1 2 3 3 2 3 7 10 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 24 100 56 10 11 3 3 2 2 2 2 1 1 1 1 1 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 2 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 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 77 dd 1H J 18 59 | 67 66 d 1H J 59 | 35 34 hd 1H J 18 67 | 18 18 dd 1H J 69 122 | 16 15 dd 1H J 68 123 | 14 13 s 3H | 12 12 s 3H | 11 10 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=O)NNc1cnccn1 | ir: 1 1 1 1 1 1 3 4 3 1 8 1 1 1 2 2 3 2 17 10 3 1 2 1 1 2 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 2 20 3 1 3 2 7 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 4 1 1 1 1 1 3 6 1 1 1 1 2 2 1 1 1 12 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 0 2 5 2 3 6 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 10 1 1 1 1 1 2 0 100 1 4 8 2 1 1 1 1 2 5 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 21 14 22 10 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 97 96 d 1H J 68 | 83 83 dd 1H J 15 33 | 81 81 d 1H J 33 | 80 80 d 1H J 13 | 44 43 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. |
COc1ccc(OC(CC(C)C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(C)n1 | ir: 3 5 6 7 11 6 6 7 7 8 19 10 5 4 4 3 4 3 5 3 5 4 5 4 3 3 3 3 3 3 3 3 4 5 6 9 15 8 6 3 4 6 4 3 3 4 3 3 3 4 4 4 8 21 40 11 7 7 4 4 4 8 7 3 10 11 4 6 6 6 4 3 3 3 4 3 5 5 3 3 3 4 3 3 3 3 4 4 10 11 4 4 5 4 3 3 6 5 5 5 5 5 5 7 9 4 3 6 8 14 11 9 9 8 16 21 6 6 9 9 15 7 5 6 5 6 8 5 7 10 20 11 11 14 9 4 4 12 98 48 10 7 4 3 3 10 12 3 3 5 39 100 16 0 3 7 4 3 6 10 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 4 4 6 7 6 4 5 7 5 4 6 7 12 5 9 11 36 13 8 42 19 8 4 3 4 5 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 70 70 d 1H J 82 | 67 67 d 1H J 84 | 46 45 dtt 1H J 18 68 86 | 39 39 s 3H | 38 37 m 1H | 37 36 ddd 1H J 53 72 122 | 35 35 dddd 1H J 17 54 72 123 | 34 34 m 1H | 24 24 s 3H | 24 23 m 1H | 20 20 dddd 1H J 34 52 71 126 | 18 16 m 4H | 15 14 ddd 1H J 67 76 135 | 15 14 s 8H | 10 9 d 3H J 65 | 9 8 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1cc(C)cc(C)n1 | ir: 4 4 3 2 6 9 25 10 8 5 2 2 5 4 7 16 52 79 15 10 5 3 3 6 4 1 1 3 3 0 0 12 28 80 9 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 6 3 3 1 4 14 9 16 7 23 7 4 5 1 4 7 25 20 6 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 2 7 9 14 3 2 2 1 1 4 4 2 2 1 3 3 2 13 2 2 2 2 4 2 1 2 6 3 4 3 12 15 12 11 7 11 9 11 8 23 1 2 2 2 22 4 1 1 1 1 2 2 5 55 65 69 24 6 4 1 1 5 23 20 6 2 4 9 100 100 5 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 3 3 3 5 4 1 33 11 11 6 4 2 2 1 2 2 1 1 2 2 2 1 2 2 2 8 4 2 5 8 7 48 32 57 48 9 10 7 8 5 3 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 65 65 d 1H J 27 | 65 64 dd 1H J 12 20 | 58 58 q 1H J 48 | 30 29 d 3H J 48 | 24 24 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. |
CC1=C(C)C(=O)C(CCC(C)(O)C(=O)NCC2CC2)=C(C)C1=O | ir: 12 10 5 9 2 12 5 6 21 6 3 8 7 9 5 3 4 2 2 1 3 2 3 4 9 8 5 1 1 1 1 1 1 3 5 15 16 5 4 6 8 10 25 10 2 3 3 2 2 3 2 1 2 1 1 1 1 2 1 1 2 2 1 2 2 2 2 1 1 2 1 1 1 1 0 1 3 2 7 3 2 1 3 2 2 4 3 5 2 2 6 4 7 15 7 10 7 3 2 2 1 1 1 1 0 1 1 1 2 3 3 4 13 8 12 20 13 11 6 4 7 6 2 2 2 2 1 2 1 1 0 1 2 1 1 1 1 1 1 2 2 1 12 9 4 3 34 15 17 9 2 2 1 3 0 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 4 1 2 2 2 4 4 5 3 3 2 5 4 1 3 11 4 5 100 57 9 3 1 1 2 3 0 0 1 2 2 1 2 2 6 9 22 2 1 0 1 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 68 t 1H J 49 | 44 43 s 1H | 31 31 dd 2H J 31 49 | 30 29 m 1H | 29 28 m 1H | 21 20 m 10H | 19 18 dt 1H J 81 145 | 14 13 s 2H | 12 11 dqt 1H J 31 58 88 | 5 4 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cc2nc3nc(F)nc(N)c3[nH]2)cc1OC | ir: 4 2 0 2 3 2 1 4 3 2 2 3 4 3 3 2 3 5 3 3 7 4 11 14 7 8 8 16 4 6 6 3 1 1 2 2 2 2 2 7 4 14 46 34 10 5 4 2 3 3 2 3 3 2 5 8 3 2 2 3 2 2 6 2 3 2 5 8 8 5 2 2 2 2 2 1 1 2 6 6 1 1 2 1 1 1 4 4 5 4 5 2 0 1 2 1 0 1 1 2 2 1 2 4 1 1 2 1 0 1 2 1 0 1 3 3 2 4 5 5 7 1 2 2 1 3 2 2 2 2 2 1 1 2 2 3 7 23 5 2 1 5 7 6 4 25 19 32 17 8 13 16 70 100 12 7 5 1 21 66 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 5 3 2 7 12 5 3 1 3 1 1 3 2 1 1 1 2 1 1 1 3 6 32 28 6 3 2 2 3 5 9 15 6 4 16 14 3 2 1 3 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 70 70 dt 1H J 8 17 | 69 69 s 2H | 69 69 ddt 1H J 9 18 82 | 67 67 d 1H J 82 | 39 39 t 2H J 9 | 39 38 d 7H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3-c3ncccc32)cn1 | ir: 3 4 3 8 2 5 2 4 4 2 4 4 10 3 3 4 2 2 3 2 2 2 2 2 3 3 2 5 3 2 5 8 7 10 7 4 9 11 5 54 43 22 27 20 33 8 3 0 3 4 4 3 3 10 18 77 5 7 4 0 2 4 8 19 9 3 2 2 7 10 10 2 3 3 2 1 3 7 5 1 3 3 1 1 2 3 2 2 3 11 8 6 5 4 7 4 4 3 2 6 8 4 2 5 3 2 1 2 3 3 3 2 3 2 2 3 4 2 2 2 4 4 8 5 3 2 2 8 22 10 9 10 4 2 1 4 7 48 45 11 8 5 4 3 7 22 13 16 100 32 17 18 16 80 55 9 3 19 2 8 5 9 25 2 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 3 2 2 2 4 4 6 4 8 15 45 27 26 12 6 11 4 2 1 2 3 2 2 3 3 2 2 3 5 3 2 4 7 4 7 40 13 7 4 10 3 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 89 89 s 1H | 89 88 d 1H J 20 | 84 83 dd 1H J 21 36 | 81 80 dd 1H J 18 84 | 77 76 m 2H | 76 75 dd 1H J 17 58 | 74 74 dd 1H J 35 66 | 74 73 ddq 1H J 11 46 89 | 72 72 d 1H J 84 | 71 70 ddd 1H J 26 88 101 | 65 64 ddt 1H J 9 18 69 | 61 60 dd 1H J 58 68 | 51 51 d 2H J 10 | 25 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2ccc(F)cc2C1=C1OCc2nc(CN3CCOCC3)ccc21 | ir: 6 1 1 3 4 10 1 5 5 2 5 52 5 4 7 3 2 3 1 2 3 10 3 4 9 2 2 15 18 1 2 3 1 6 7 31 27 4 4 3 2 2 3 3 13 47 14 9 2 2 2 2 3 1 16 21 28 11 8 3 4 6 6 11 8 5 2 1 3 6 15 7 9 10 4 1 2 3 3 4 22 7 8 3 2 2 14 4 3 2 2 2 4 3 0 3 3 4 3 9 10 24 7 4 12 4 8 2 0 1 3 2 0 2 2 1 1 5 2 2 2 1 8 5 4 4 1 1 7 3 2 5 11 3 3 4 17 8 20 3 6 2 1 1 2 29 1 2 1 3 7 3 17 4 2 6 1 4 1 100 60 0 1 2 1 2 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 2 4 3 1 2 2 1 1 2 4 7 12 13 67 24 12 5 1 3 3 1 0 1 2 0 0 1 2 1 0 1 2 0 1 3 6 0 46 18 5 2 2 3 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 77 76 m 2H | 72 72 dt 1H J 9 88 | 71 70 dd 1H J 46 72 | 70 69 ddd 1H J 26 71 99 | 50 50 s 2H | 36 36 m 6H | 25 24 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)CO)c3n2)cc(OC)c1OC | ir: 1 0 2 1 1 1 1 3 0 0 0 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 2 7 10 1 1 0 1 0 0 1 1 1 1 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 1 0 0 0 1 1 0 2 0 1 2 5 6 2 1 0 1 0 1 0 0 0 1 1 1 0 1 1 1 1 7 2 4 2 2 2 1 1 1 1 5 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 2 1 1 0 1 1 1 1 0 1 1 0 0 0 0 1 4 7 6 5 3 1 1 0 2 3 0 0 0 0 4 0 0 1 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 1 2 7 3 2 1 3 2 2 3 100 4 1 1 1 1 0 0 0 0 1 1 0 1 0 1 1 1 1 4 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 s 1H | 80 79 d 1H J 79 | 74 73 s 2H | 39 39 d 2H J 67 | 39 39 s 7H | 39 38 s 3H | 34 33 t 1H J 67 | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 | ir: 4 1 2 1 1 1 1 1 1 1 1 2 1 2 5 6 9 4 1 2 1 2 2 2 6 9 16 1 2 2 2 2 2 5 4 7 15 8 4 5 14 13 11 12 5 8 2 1 2 4 2 2 3 2 4 7 5 4 5 5 4 12 29 7 2 1 2 6 6 3 3 1 2 1 3 2 1 7 2 3 3 2 6 10 4 2 6 4 3 1 5 5 5 8 10 6 5 5 4 5 4 5 2 3 2 1 1 1 0 0 1 1 2 3 7 2 3 3 2 3 2 2 3 4 10 4 6 5 3 4 2 5 6 14 20 4 5 3 1 3 10 10 14 5 5 8 9 8 4 3 1 1 6 12 9 100 5 3 17 4 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 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 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 1 0 0 0 1 1 0 1 1 1 2 1 1 1 1 1 2 1 2 5 4 9 5 4 3 2 7 3 2 1 1 2 1 1 2 4 4 13 8 2 3 4 3 1 18 12 24 9 6 19 6 2 1 1 1 1 2 0 0 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 73 73 m 2H | 73 72 m 2H | 71 71 dd 1H J 57 64 | 68 68 d 1H J 82 | 67 66 d 1H J 57 | 48 48 ddd 1H J 53 62 83 | 38 38 ddd 2H J 39 67 145 | 36 35 m 4H | 26 25 hept 2H J 59 | 23 22 m 7H | 21 20 dtd 1H J 58 83 140 | 20 19 ddd 2H J 39 67 147 | 19 18 dtd 1H J 57 83 141 | 18 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)CCC(=O)Nc1cccc(C2=NC(C)(C)Cc3cc(OC)c4c(c32)CC(C)(C)O4)c1 | ir: 4 3 3 3 6 4 2 2 3 3 7 2 2 8 9 9 3 3 3 2 2 6 6 4 18 14 7 28 12 10 13 11 7 4 4 6 7 4 5 2 9 5 11 7 15 11 8 25 6 4 6 3 2 10 5 2 3 2 1 5 3 3 3 3 4 3 6 6 11 12 4 7 3 2 1 3 1 2 6 2 1 2 1 1 2 1 1 1 1 1 3 3 3 3 1 1 2 1 1 2 3 4 2 3 20 8 3 3 2 4 1 2 2 6 3 2 9 8 6 11 9 8 6 6 19 11 6 8 11 9 2 3 3 1 1 1 1 4 19 8 3 8 8 17 66 100 94 59 9 1 6 4 10 5 1 3 46 2 2 1 2 19 3 3 2 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 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 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 2 1 2 3 7 4 3 4 1 2 3 5 27 17 13 10 58 17 9 3 1 2 1 2 2 2 1 1 1 1 1 1 1 2 1 6 9 2 47 89 13 47 9 10 2 4 4 1 1 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 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 0 0 0 1; 1HNMR: 92 92 s 1H | 80 79 t 1H J 21 | 77 76 ddd 1H J 13 22 82 | 75 74 dd 1H J 71 81 | 74 73 ddd 1H J 11 20 70 | 67 66 d 1H J 9 | 60 59 q 1H J 49 | 39 38 s 3H | 32 32 s 2H | 30 30 d 3H J 51 | 29 29 d 2H J 9 | 25 25 m 2H | 24 24 m 2H | 15 14 s 5H | 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)Cc1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1 | ir: 3 2 2 4 1 4 3 4 3 1 1 2 1 1 2 1 1 2 1 6 2 1 3 9 2 3 2 2 3 5 9 4 3 8 13 6 1 2 1 2 2 3 2 1 3 8 18 100 51 48 31 9 7 5 4 1 2 1 2 3 1 1 1 2 5 2 1 0 1 7 3 1 11 1 3 3 1 0 1 5 1 8 11 3 2 1 1 1 1 1 2 3 1 2 1 3 5 2 2 1 1 6 9 7 4 1 1 1 1 7 3 1 1 1 4 1 1 1 3 3 12 13 10 3 4 1 2 2 17 5 3 1 1 1 1 2 8 20 19 12 4 5 6 14 12 9 2 1 10 12 67 9 4 4 3 26 16 11 20 41 3 5 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 1 1 0 0 1 0 0 0 1 1 1 2 2 1 0 1 8 3 1 1 1 2 0 5 25 19 4 17 33 25 9 5 1 2 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 2 3 2 7 1 66 38 7 11 3 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 s 1H | 77 74 m 6H | 73 72 dq 1H J 10 75 | 42 41 q 2H J 66 | 37 36 d 2H J 9 | 27 27 s 3H | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(CNCc1ccc(-n2ccnc2)cc1)OC | ir: 2 2 2 2 3 2 5 8 3 1 1 1 1 3 5 8 3 1 2 1 1 2 5 16 5 2 0 1 2 1 2 7 22 5 7 3 2 6 8 6 1 1 2 1 2 17 20 8 3 5 9 10 7 18 29 25 18 10 14 23 16 7 11 5 3 2 2 4 6 15 5 2 3 5 4 4 1 6 1 2 1 17 5 4 2 1 2 2 3 4 6 9 10 20 8 12 23 22 15 6 1 6 11 6 8 4 7 10 8 4 9 7 22 33 2 7 7 15 13 3 4 20 34 14 2 7 9 13 13 23 18 2 2 1 2 1 1 1 1 1 1 2 0 0 1 3 2 5 43 4 8 4 6 6 2 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 2 2 8 13 8 2 1 6 4 5 2 6 6 4 7 7 34 42 12 45 84 54 100 31 8 5 5 3 3 4 2 1 1 1 2 1 2 1 2 13 19 9 2 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 t 1H J 16 | 81 81 dd 1H J 17 38 | 78 77 dd 1H J 17 37 | 74 73 m 2H | 73 73 dt 2H J 9 80 | 45 45 tp 1H J 16 31 | 40 39 dt 2H J 9 55 | 36 35 tt 1H J 55 64 | 34 34 d 6H J 16 | 28 27 dd 2H J 32 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1cccs1)c1[nH]c2c(C(F)(F)F)cc(-c3ccccc3)cc2c1Cl | ir: 7 11 11 3 2 3 2 3 4 4 3 2 2 3 3 2 4 3 2 2 2 2 2 3 4 60 3 3 5 6 9 32 11 5 3 5 17 3 28 37 24 22 13 3 3 10 3 30 7 3 3 3 2 3 3 2 3 3 2 2 2 3 2 0 3 11 13 11 12 7 4 3 5 2 2 4 18 8 3 2 2 2 1 1 2 2 2 3 3 4 8 24 5 2 2 2 2 5 18 3 2 4 100 2 3 2 2 2 3 2 1 3 3 4 7 9 5 4 3 5 4 5 4 8 5 6 3 6 7 4 0 14 8 4 6 8 4 8 2 2 2 5 24 30 16 30 4 6 21 6 7 12 14 8 5 4 13 13 8 4 2 1 2 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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 2 2 2 2 2 3 2 1 2 3 2 3 3 7 10 37 42 44 9 8 4 4 2 2 3 3 2 2 2 2 2 3 3 4 2 2 3 4 6 4 14 55 71 17 5 3 4 1 2 3 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 99 99 s 1H | 82 81 m 2H | 81 80 dq 1H J 13 25 | 76 76 m 2H | 75 74 m 3H | 74 73 m 1H | 71 70 ddt 1H J 9 17 64 | 70 70 dd 1H J 52 63 | 47 47 dd 2H J 7 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1CCC(O)(C(CN2CCNCC2)c2cccc(Cl)c2)CC1 | ir: 2 1 2 3 3 3 2 1 2 1 2 2 2 5 6 6 4 5 4 5 6 9 4 7 16 17 16 16 19 13 31 2 45 39 16 18 3 5 5 2 2 3 1 6 10 44 10 61 4 7 3 9 13 38 32 59 17 10 4 3 3 4 3 15 13 5 3 2 10 22 24 10 4 4 1 2 5 6 2 3 4 9 14 14 13 17 8 9 3 8 18 4 6 3 5 11 10 21 13 19 35 8 9 13 10 15 3 4 10 20 36 9 7 6 38 7 17 11 7 4 7 8 7 6 1 3 5 5 9 22 9 4 4 3 3 3 1 2 5 3 16 2 2 2 2 1 1 1 1 1 1 1 12 1 16 7 2 0 1 1 3 5 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 6 4 3 2 5 7 3 5 7 17 9 12 100 26 23 79 30 21 15 5 1 5 2 1 0 1 3 2 2 3 2 62 30 3 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 73 dd 1H J 71 79 | 73 72 ddd 1H J 13 22 79 | 72 72 ddt 1H J 9 21 72 | 72 71 td 1H J 7 21 | 34 34 p 1H J 33 | 32 32 dd 1H J 59 123 | 30 30 m 1H | 28 27 m 10H | 18 17 m 2H | 17 15 m 5H | 14 13 m 2H | 13 12 qd 2H J 49 73 | 9 8 td 3H J 15 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@](O)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO | ir: 4 7 7 4 3 3 3 3 7 8 5 3 13 8 4 8 5 3 9 12 9 3 7 10 3 8 9 6 9 6 8 10 9 37 11 5 6 5 5 11 17 10 5 5 3 4 6 1 3 2 2 0 2 4 33 25 5 1 2 6 2 1 1 3 3 44 3 7 4 2 1 3 2 2 1 2 4 3 2 11 10 4 33 5 2 4 6 3 5 5 5 7 10 11 14 16 35 13 10 4 2 2 2 3 2 19 6 6 4 3 4 3 1 2 4 5 1 2 5 3 3 3 2 2 2 7 6 13 3 12 1 1 2 2 3 24 3 1 1 1 1 2 10 67 13 4 5 62 3 5 3 7 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 3 1 3 4 2 1 2 3 12 3 8 56 32 5 12 14 100 67 18 20 11 10 3 4 1 1 1 1 1 2 1 2 2 1 4 3 43 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 92 d 1H J 29 | 84 84 d 1H J 31 | 78 78 m 2H | 74 73 m 2H | 72 71 m 3H | 70 70 m 2H | 52 52 s 1H | 38 38 d 1H J 163 | 36 35 d 1H J 163 | 15 15 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc2ccc(Cc3nnc4ccc(-c5cccnc5)nn34)cc2s1 | ir: 1 1 1 4 3 3 3 4 5 6 3 4 2 3 2 3 1 2 3 2 2 1 3 2 4 3 4 2 2 2 3 3 3 4 10 3 2 2 4 1 1 1 2 1 1 1 2 1 1 1 1 1 2 3 6 4 5 8 5 4 3 1 1 2 1 1 1 2 3 3 1 1 1 1 1 1 1 3 2 1 2 3 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 3 1 1 2 2 1 1 1 1 2 1 2 1 1 1 3 1 1 2 2 3 4 4 3 2 1 1 1 1 1 2 10 2 2 2 2 3 3 2 2 2 4 2 2 1 2 2 3 7 7 18 13 5 3 2 2 3 1 1 1 3 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 8 9 9 8 6 2 1 1 1 1 1 1 1 1 1 1 1 0 1 5 5 2 1 1 1 0 1 2 1 0 4 11 100 13 0 0 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0; 1HNMR: 91 90 t 1H J 18 | 87 87 ddd 1H J 16 26 48 | 83 83 m 1H | 79 79 d 1H J 92 | 79 78 dd 1H J 11 22 | 78 77 d 1H J 91 | 77 77 dd 1H J 49 73 | 76 75 d 1H J 75 | 72 72 ddt 1H J 9 20 75 | 53 53 s 2H | 44 43 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(SCCN(C)C)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl | ir: 3 3 17 4 4 3 2 1 7 5 1 5 3 21 18 15 4 3 1 3 1 2 2 2 1 1 1 3 1 1 1 1 1 1 1 1 3 1 4 2 7 13 3 2 5 6 3 31 10 6 6 3 3 5 7 11 5 7 6 3 2 1 1 3 3 17 72 9 4 3 1 2 3 3 1 1 2 3 1 0 2 3 1 0 30 6 8 35 10 6 10 31 3 3 2 2 18 2 5 5 5 2 1 2 2 3 4 4 3 15 19 9 3 1 0 2 4 7 16 100 7 11 7 3 1 2 2 2 0 18 30 3 3 2 1 1 1 3 9 1 1 1 2 6 1 2 1 1 1 2 1 1 1 1 2 1 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 3 3 2 4 7 5 4 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 3 17 65 9 2 2 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 90 90 s 1H | 80 80 s 1H | 79 78 dd 1H J 12 87 | 76 75 dd 1H J 13 79 | 75 74 dd 1H J 79 86 | 41 41 s 3H | 34 33 t 2H J 76 | 29 28 t 2H J 77 | 23 23 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1CCN(c2ccccc2S(=O)(=O)Cl)C1 | ir: 14 6 9 5 15 8 12 20 19 38 19 10 8 5 6 8 9 2 0 25 100 11 3 4 3 3 4 5 8 2 2 4 3 2 2 4 13 4 2 4 6 6 62 32 14 3 4 4 4 2 3 4 3 1 2 5 4 2 7 9 10 4 38 35 88 43 8 13 6 14 22 10 3 4 10 6 3 1 6 11 48 37 11 31 76 58 67 8 7 9 12 26 10 8 14 7 4 4 5 4 3 3 12 10 12 13 6 7 4 13 16 10 4 5 5 6 14 6 4 3 1 4 6 4 5 6 5 3 5 7 5 2 1 3 3 6 13 16 5 3 6 9 24 10 4 6 6 4 15 44 5 1 2 4 6 10 3 6 4 17 3 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 2 2 4 3 1 2 4 3 2 3 5 6 4 6 5 4 1 6 7 19 3 28 92 57 12 10 10 3 2 3 4 3 2 3 3 2 2 3 4 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 79 78 dd 1H J 14 86 | 75 75 ddd 1H J 13 77 88 | 74 73 td 1H J 14 76 | 70 69 dd 1H J 14 73 | 40 39 tdd 1H J 15 24 48 | 36 36 m 1H | 35 35 ddd 1H J 52 71 122 | 34 33 m 2H | 32 32 d 3H J 15 | 22 21 dddd 1H J 34 52 70 124 | 19 19 dddd 1H J 34 53 68 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)(c1ccc(F)cc1)c1c[nH]c2c(CO)cccc12 | ir: 1 2 2 1 1 1 1 1 1 3 2 1 2 1 1 1 1 2 3 1 1 2 1 1 2 1 2 5 6 2 2 1 1 2 3 1 2 9 3 2 1 1 1 1 2 3 5 3 1 1 1 1 1 2 10 13 6 2 1 0 1 0 1 0 1 2 1 1 4 1 1 1 1 1 1 2 1 1 1 1 1 2 3 2 5 5 6 4 9 3 3 5 3 3 2 1 1 1 2 3 2 2 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 2 0 6 8 3 2 6 2 3 5 1 1 1 1 1 1 2 1 1 1 1 0 0 2 3 7 7 2 1 1 2 4 8 2 2 6 6 3 2 1 1 0 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 2 2 1 3 1 2 4 3 2 3 2 2 1 1 2 1 2 3 4 4 11 13 15 7 5 7 6 3 24 100 80 4 2 7 2 2 2 2 0 1 1 2 1 5 5 4 10 4 6 4 1 2 3 1 3 2 2 2 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 d 1H J 71 | 78 77 dd 1H J 15 70 | 73 72 dd 1H J 69 78 | 72 71 m 3H | 71 70 m 2H | 69 69 d 1H J 71 | 47 47 dd 2H J 7 57 | 40 40 t 1H J 57 | 22 21 dq 2H J 72 145 | 19 18 dq 2H J 73 144 | 9 8 t 6H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)n3ccnc3)CC2)ncn1 | ir: 4 5 4 7 4 4 4 7 14 52 7 2 3 3 1 3 2 3 4 5 8 5 4 3 3 8 2 1 4 9 2 3 14 7 18 45 19 5 6 4 2 1 8 3 1 1 1 1 3 2 2 5 4 5 9 2 5 16 3 2 2 3 3 3 4 4 51 19 3 9 2 2 1 1 1 1 1 4 3 6 2 5 3 3 13 43 19 7 29 38 23 11 16 10 21 8 3 8 4 7 2 5 9 9 15 9 7 9 11 4 5 8 3 16 5 5 1 10 5 5 6 7 13 13 13 4 7 24 12 5 3 1 2 2 2 1 1 1 1 0 1 1 2 4 2 2 1 1 5 1 2 3 1 2 1 0 0 1 2 1 1 2 15 0 0 4 0 1 0 0 0 0 1 3 7 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 2 1 1 2 2 2 9 4 4 2 3 1 2 4 4 11 100 16 20 36 32 22 15 5 3 3 1 0 1 1 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 d 1H J 14 | 81 81 t 1H J 16 | 78 77 dd 1H J 22 86 | 77 76 m 2H | 73 72 m 2H | 59 59 d 1H J 14 | 50 49 p 1H J 49 | 42 41 t 2H J 50 | 38 37 ddd 2H J 55 82 117 | 35 34 ddd 2H J 53 81 115 | 32 32 s 2H | 31 30 m 2H | 24 23 ddt 2H J 52 82 133 | 21 20 ddt 2H J 52 82 133 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1nc(N2CCc3ccccc3C2)c2ncnc(Cl)c2n1 | ir: 0 4 5 2 1 2 3 2 4 3 4 1 0 4 11 2 2 2 3 1 17 42 7 4 5 5 3 3 6 5 11 7 1 2 3 2 2 3 4 13 21 37 21 100 18 4 4 3 3 4 4 2 6 9 20 12 18 6 3 1 2 6 1 2 2 2 3 1 2 4 2 6 15 3 2 1 1 1 2 2 3 3 4 3 2 3 7 5 7 29 9 6 4 3 3 5 9 11 16 7 4 3 2 2 9 5 3 2 3 1 1 1 2 2 3 1 4 6 30 12 5 66 12 16 18 37 27 12 3 4 4 2 4 15 16 6 8 90 13 21 13 5 2 2 3 32 0 4 4 9 2 70 60 6 2 2 2 4 1 9 2 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 2 1 2 4 3 3 9 6 15 23 18 10 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 s 1H | 72 71 m 3H | 71 70 m 1H | 49 49 d 2H J 7 | 41 40 m 2H | 30 29 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C=O)sc2ccc(Br)cc12 | ir: 2 2 2 2 25 3 1 1 2 3 39 4 0 1 1 1 2 1 1 2 3 1 1 1 2 4 4 2 2 1 1 2 5 9 6 5 1 1 1 2 1 1 2 6 1 1 1 2 1 1 1 3 21 16 61 2 2 1 1 1 1 1 1 2 4 6 9 8 5 6 7 13 15 12 8 6 3 2 2 2 2 3 3 2 1 1 8 7 2 2 12 38 12 3 2 2 1 2 4 3 8 2 3 2 1 2 2 4 9 11 8 6 2 2 2 2 3 4 9 8 23 3 3 1 1 2 2 1 1 2 3 5 12 5 8 3 1 1 1 1 1 2 10 8 3 2 2 1 2 4 2 3 5 3 2 2 11 100 10 2 2 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 2 4 1 1 1 2 2 2 2 3 2 1 2 16 4 4 30 66 52 31 6 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 98 s 1H | 80 79 d 1H J 79 | 79 79 d 1H J 24 | 75 75 dd 1H J 26 79 | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(C(F)(F)F)cc1NC[C@@H]1CCN(C(=O)C2CC2)C1 | ir: 1 10 6 15 30 16 2 10 9 7 10 14 12 5 4 9 8 3 4 6 4 4 4 3 6 3 3 4 7 1 2 3 3 4 1 3 2 15 6 5 4 3 2 3 2 1 2 3 1 1 2 2 2 3 6 13 4 1 1 2 2 1 1 2 1 2 2 5 4 0 1 2 2 1 2 4 3 3 1 2 1 1 1 1 0 2 3 2 1 3 3 10 1 2 6 2 1 2 15 16 2 1 3 3 4 11 8 4 3 3 2 2 1 14 17 3 4 2 3 4 7 8 7 2 4 3 2 3 3 2 3 2 3 4 6 8 19 5 3 2 1 2 2 2 3 6 10 6 28 5 2 4 18 18 33 1 4 45 13 6 2 2 1 1 4 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 2 1 1 2 3 2 3 2 4 5 3 9 21 7 3 2 2 2 1 1 1 1 1 1 2 1 2 1 3 3 13 29 6 2 4 5 12 26 8 5 9 9 91 100 12 2 1 2 2 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 74 m 1H | 72 71 d 1H J 74 | 70 70 dq 1H J 9 19 | 51 51 t 1H J 64 | 39 39 s 2H | 37 37 m 1H | 36 36 dddd 1H J 16 52 70 123 | 35 34 m 3H | 32 32 m 1H | 22 21 dddd 1H J 17 27 47 76 | 21 20 m 2H | 19 18 ddt 1H J 53 71 124 | 11 10 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CCOC(O)C1)c1ccc2nonc2c1 | ir: 1 1 1 2 2 3 2 2 3 7 5 19 8 2 2 2 2 2 4 2 2 3 8 6 3 2 2 1 1 2 2 1 3 2 1 1 3 28 26 2 9 22 20 5 2 3 2 1 1 2 1 1 1 1 4 23 16 6 2 0 2 3 7 5 4 3 2 3 3 2 2 7 4 3 2 2 6 6 5 3 4 5 38 62 44 19 3 2 3 2 1 2 3 2 1 1 5 4 1 1 2 1 1 3 5 3 3 4 4 2 2 2 3 6 4 4 3 3 2 2 3 4 7 6 3 3 1 4 2 1 2 3 3 2 1 1 1 1 1 1 1 2 2 7 74 12 11 38 8 1 1 2 3 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 3 13 7 2 2 3 4 2 2 2 2 2 2 4 4 2 7 8 12 11 12 5 4 5 2 2 3 10 100 93 16 3 2 1 3 4 2 3 2 3 3 4 5 8 15 9 2 2 1 2 2 1 1 2 2 2 10 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 d 1H J 23 | 81 81 d 1H J 88 | 80 79 dd 1H J 22 86 | 73 72 d 1H J 75 | 52 51 td 1H J 36 53 | 49 49 d 1H J 37 | 40 38 m 2H | 38 37 ddd 1H J 33 60 117 | 22 21 ddd 1H J 54 67 146 | 20 20 dddd 1H J 34 49 62 143 | 20 19 ddd 1H J 53 68 147 | 18 17 dddd 1H J 34 49 62 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1 | ir: 8 7 7 2 8 19 23 8 7 3 7 6 13 4 18 5 5 4 4 5 7 7 14 39 14 14 9 26 9 7 4 4 4 6 5 3 6 12 7 4 3 3 3 3 4 3 4 3 3 0 5 14 66 70 14 40 21 15 8 4 14 15 3 2 2 5 6 2 2 7 3 1 2 2 4 4 6 16 26 2 3 4 6 9 9 5 6 23 6 7 6 1 3 3 3 3 8 15 10 37 6 5 5 5 18 13 6 10 3 2 1 3 10 6 4 3 14 37 8 12 6 10 4 6 4 5 3 12 4 6 1 3 3 1 1 2 5 18 11 3 25 2 3 3 4 11 8 4 3 6 10 100 11 8 6 7 85 9 3 0 1 4 2 42 3 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 2 2 3 3 2 1 2 1 1 1 2 2 1 2 3 5 8 6 4 9 8 7 6 5 40 11 8 3 1 2 2 2 1 1 2 1 1 2 4 6 4 4 4 4 11 84 34 8 3 2 2 2 2 3 2 1 1 2 2 1 1 1 1 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 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; 1HNMR: 90 89 s 1H | 87 87 s 1H | 78 78 m 2H | 76 76 m 2H | 67 67 d 1H J 86 | 44 43 q 2H J 59 | 40 39 ddp 1H J 15 56 86 | 33 33 s 2H | 33 33 s 1H | 14 14 t 3H J 59 | 13 12 d 3H J 14 | 12 12 d 3H J 14 | 11 10 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1ccc2c(c1)CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]21 | ir: 5 3 11 21 56 44 7 12 10 15 44 32 5 15 40 27 17 8 3 3 4 8 8 1 1 4 3 3 3 3 2 2 1 3 1 3 2 4 13 3 2 2 2 1 3 3 14 2 2 3 2 2 3 4 54 36 5 11 5 3 3 9 21 1 4 4 3 27 16 5 8 18 27 6 9 10 7 4 3 3 9 6 2 15 6 4 4 9 9 13 13 9 26 20 6 3 7 5 2 10 50 9 25 31 22 15 5 4 3 3 1 3 6 13 86 15 13 8 14 4 19 24 19 17 14 19 28 26 16 28 14 39 3 90 1 6 5 4 14 15 13 7 35 9 5 0 2 5 5 30 41 100 4 12 10 2 1 2 1 1 1 1 1 3 11 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 0 1 1 2 1 2 3 6 6 7 4 6 6 12 5 5 8 43 10 10 70 82 20 96 70 52 9 10 17 39 45 10 2 2 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 73 72 p 1H J 9 | 72 71 m 2H | 68 67 dd 1H J 109 162 | 57 57 dd 1H J 27 109 | 54 54 dd 1H J 26 162 | 50 49 dd 1H J 9 126 | 48 48 dd 1H J 8 127 | 42 42 m 1H | 40 39 m 2H | 38 37 dd 1H J 44 115 | 37 36 dd 1H J 25 118 | 34 33 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | ir: 2 9 8 4 3 3 15 10 2 5 4 4 6 9 7 6 4 4 6 18 5 4 2 6 49 13 16 6 6 6 4 3 2 6 5 2 6 2 3 12 10 12 47 15 5 3 4 21 2 4 15 17 6 13 35 34 76 21 14 37 3 2 1 3 2 1 2 1 13 7 2 0 2 2 1 2 1 1 1 3 1 1 1 1 2 3 3 10 5 7 2 9 35 17 0 1 1 1 0 1 2 3 4 2 1 2 3 14 6 14 6 5 10 3 1 1 5 4 4 4 13 27 8 13 6 13 36 11 26 13 2 7 25 15 6 32 4 2 2 2 8 75 10 5 13 6 42 15 81 17 14 21 11 8 28 5 36 11 2 2 2 2 7 17 26 16 6 3 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 3 4 3 3 4 4 3 5 27 9 15 75 22 5 4 1 2 4 1 0 1 1 2 2 1 3 1 1 2 2 3 8 9 7 20 50 100 40 48 13 7 6 2 1 2 2 1 1 2 2 1 1 1 1 0 0 1 1 0 1 1 1 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 95 95 s 1H | 81 80 d 1H J 22 | 80 79 dd 1H J 22 82 | 77 76 d 1H J 82 | 76 76 t 1H J 61 | 66 66 s 1H | 34 33 d 2H J 62 | 21 20 ddd 3H J 51 58 109 | 18 17 dt 3H J 57 130 | 16 15 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)c1ccccc1 | ir: 0 1 1 0 0 1 1 2 0 1 1 1 1 1 2 2 2 6 6 3 1 1 2 3 1 2 1 2 1 1 5 1 2 8 3 6 4 9 15 13 14 7 5 4 2 1 1 1 1 1 1 2 2 5 3 1 4 1 0 1 0 1 0 0 1 1 1 1 1 2 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 1 0 1 1 2 0 1 1 1 2 1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 0 0 1 0 1 1 4 7 9 1 1 1 2 4 18 16 4 6 2 2 9 1 3 2 3 1 2 1 1 1 6 13 6 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 2 0 1 2 3 11 5 1 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 12 3 1 1 1 1 1 12 1 1 2 1 2 100 1 2 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 82 d 1H J 90 | 77 76 m 2H | 75 75 ddt 2H J 7 26 68 | 74 73 m 3H | 65 64 s 2H | 57 57 dd 1H J 8 90 | 42 41 d 2H J 55 | 30 29 pd 1H J 7 63 | 15 14 m 1H | 9 8 m 2H | 7 7 m 2H | 6 5 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OCC(NCCC#N)C(=O)O | ir: 2 1 2 4 6 2 2 2 4 4 4 12 9 8 8 9 28 13 13 9 18 47 100 13 2 7 8 5 4 4 4 3 1 2 2 2 6 1 3 5 4 9 5 44 29 17 8 3 12 6 7 4 6 5 3 28 16 6 8 2 3 4 5 1 6 16 14 2 5 11 18 7 6 6 17 8 7 7 90 46 9 5 3 7 3 2 2 3 6 2 2 2 2 1 1 6 9 3 2 3 2 4 2 2 3 4 1 8 22 21 19 6 5 4 14 13 27 26 9 4 2 2 2 4 2 3 11 3 4 5 12 4 3 5 3 7 7 2 2 1 2 5 5 18 3 1 2 2 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 2 2 1 1 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1 0 0 1 1 1 1 1 1 2 1 2 1 2 3 1 1 1 2 3 2 2 8 17 4 3 0 1 2 1 0 2 2 2 2 38 81 94 6 1 1 3 4 3 6 18 44 45 4 3 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 42 41 dt 1H J 34 77 | 38 38 dd 1H J 47 117 | 37 36 dt 1H J 47 79 | 36 35 dd 1H J 46 117 | 31 30 dtd 1H J 34 47 131 | 29 29 dtd 1H J 35 49 133 | 26 25 m 3H | 12 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1 | ir: 6 3 4 3 2 2 2 6 5 9 2 3 5 6 3 9 21 3 1 2 2 2 2 3 5 14 5 3 3 3 3 5 5 7 12 4 15 5 8 7 9 4 7 5 9 6 5 6 10 14 8 8 17 8 13 51 9 9 3 0 2 4 1 1 25 2 3 3 2 3 2 2 1 2 2 1 1 1 2 2 1 9 6 5 6 2 30 5 12 5 6 44 30 5 6 4 4 2 1 2 2 2 1 2 6 6 2 2 4 2 2 3 3 3 3 9 3 4 5 10 4 5 10 16 100 16 7 3 6 3 3 2 2 2 2 8 2 2 3 1 2 2 2 1 2 2 3 7 2 3 2 2 2 1 1 2 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 2 2 5 4 3 2 2 2 2 2 1 2 6 11 8 7 15 8 4 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 18 41 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 94 94 s 1H | 89 89 s 1H | 78 78 m 2H | 73 73 dt 2H J 9 91 | 27 26 tt 2H J 9 80 | 17 16 p 2H J 76 | 13 12 m 23H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)CCCCc1ccc2c(n1)NCCCC2 | ir: 4 5 4 5 7 14 4 4 3 5 4 11 11 8 6 16 22 14 7 16 7 10 5 5 5 12 8 14 8 13 10 13 14 16 12 25 17 9 27 70 20 25 12 20 6 8 6 3 5 3 5 25 14 9 25 5 6 6 3 3 3 2 3 5 2 3 6 7 4 2 4 6 2 1 2 2 1 4 2 2 1 1 2 2 0 1 2 2 4 3 4 4 1 4 3 4 2 3 7 6 2 2 14 4 1 2 3 2 1 4 12 8 7 15 9 15 21 6 7 2 4 8 8 8 18 4 6 2 2 2 2 3 2 2 4 1 3 3 3 9 90 71 24 23 25 57 100 44 43 6 13 15 20 14 5 3 2 5 9 37 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 2 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 2 1 1 1 2 1 2 6 3 3 3 2 4 2 2 5 23 7 5 19 11 4 3 4 2 2 1 3 2 1 1 1 3 1 3 2 4 3 4 12 12 19 55 67 65 53 61 9 5 2 5 5 1 1 3 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 71 70 dt 1H J 10 79 | 66 65 dt 1H J 9 78 | 59 58 q 1H J 50 | 48 47 t 1H J 49 | 34 34 td 2H J 49 64 | 30 30 d 3H J 49 | 28 27 m 4H | 23 22 t 2H J 81 | 19 18 m 2H | 18 17 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)CC(C)(C)N(CCCC(=O)NCCC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 | ir: 3 6 6 6 6 12 14 14 23 8 13 17 10 18 21 19 12 23 62 84 90 44 58 34 35 33 20 19 15 13 17 20 12 35 26 34 14 14 28 24 23 20 29 14 21 9 12 11 39 12 15 8 6 3 2 4 2 1 5 5 6 9 6 13 10 10 13 14 17 14 7 6 9 8 7 26 19 39 19 26 23 16 12 20 9 17 11 8 3 3 5 4 5 5 4 7 6 11 34 28 25 10 6 3 5 6 6 6 12 18 20 29 28 65 29 8 13 18 7 8 13 19 18 10 16 13 29 33 19 22 15 9 8 10 8 5 9 7 3 15 32 43 39 74 66 66 61 100 18 13 6 3 2 5 3 2 2 3 2 1 1 4 2 0 1 2 1 0 2 3 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 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 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 2 2 2 3 2 3 3 9 4 8 12 8 8 3 4 4 10 8 7 28 16 22 30 57 11 5 6 3 4 3 4 22 13 15 9 4 3 3 3 2 3 4 6 6 27 66 28 14 9 9 6 2 1 4 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 80 80 t 1H J 22 | 77 77 m 2H | 76 75 m 2H | 34 33 m 5H | 26 25 t 2H J 58 | 23 22 t 2H J 84 | 19 19 tt 2H J 62 84 | 18 18 s 2H | 13 13 s 5H | 10 9 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
S=C1Nc2ccccc2N2CCN(Cc3ccccc3)CCN12 | ir: 8 12 4 9 5 8 6 9 38 14 5 7 5 4 3 5 5 4 7 17 5 8 4 8 7 10 11 11 23 78 36 28 16 8 4 7 6 20 59 14 13 49 88 45 10 4 10 4 4 2 4 5 9 5 7 8 10 3 7 11 4 3 8 7 5 6 6 11 17 8 31 7 3 3 7 7 4 4 17 5 5 27 12 8 9 41 7 4 3 13 7 5 14 5 13 16 8 11 5 15 27 17 11 6 40 10 6 4 4 3 5 5 4 9 10 6 6 13 6 12 10 7 10 9 3 4 7 7 5 8 7 20 8 9 7 21 44 15 9 5 4 7 15 57 24 71 32 5 5 1 6 94 0 8 6 5 2 6 4 1 3 20 7 2 5 5 4 3 3 5 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 3 2 2 4 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 3 4 4 3 3 3 4 3 3 3 4 3 2 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 4 3 3 5 4 4 7 5 4 7 4 5 5 4 5 10 17 32 55 85 52 13 9 7 9 11 7 6 4 3 3 5 3 2 3 4 4 3 5 6 8 18 42 98 100 14 7 6 4 3 6 6 3 2 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 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 75 74 dd 1H J 13 82 | 73 72 m 5H | 73 73 s 2H | 71 70 m 1H | 41 41 t 2H J 69 | 40 40 t 2H J 67 | 37 36 s 2H | 29 28 t 2H J 69 | 28 28 t 2H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)CC(=O)OCCCCCl | ir: 2 3 5 2 2 2 1 2 5 3 8 14 6 3 2 1 1 21 1 1 1 0 0 0 0 0 0 0 1 5 1 1 1 1 1 1 1 1 0 1 2 1 4 4 2 1 1 1 2 1 5 14 1 1 1 1 0 0 1 0 0 0 0 2 4 2 1 2 2 14 4 1 2 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 2 4 6 1 1 1 2 1 2 2 4 1 1 3 4 1 2 4 6 8 4 4 6 7 4 5 14 8 11 15 26 14 5 9 4 7 46 4 9 2 2 2 6 2 2 2 1 2 6 32 25 39 100 8 5 2 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 4 2 2 2 4 10 9 5 2 3 2 3 4 5 17 33 23 4 3 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 42 41 t 2H J 62 | 36 36 t 2H J 33 | 36 35 s 2H | 23 22 s 3H | 19 19 ddtd 2H J 10 32 64 77 | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cccc(OCC(=O)N2CCNCC2)c1 | ir: 4 6 2 4 4 5 2 2 6 2 1 2 2 3 2 9 18 2 2 4 12 4 4 16 2 4 2 2 10 10 23 27 8 2 3 3 2 17 5 11 3 2 3 3 6 6 29 25 14 5 4 10 18 67 38 31 14 3 7 14 29 58 25 12 7 7 7 12 16 12 29 5 7 2 2 2 3 5 2 3 16 2 3 2 1 2 2 2 6 5 4 4 8 8 4 4 1 2 3 5 10 26 8 12 36 14 13 15 12 55 71 16 22 18 4 44 19 15 10 9 14 7 13 22 7 14 29 30 37 16 10 4 3 5 2 2 6 4 3 4 21 25 5 6 2 4 8 8 54 100 1 7 5 5 3 22 4 0 1 3 2 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 2 2 3 7 3 2 5 6 5 5 6 4 3 3 3 3 10 15 20 15 94 23 2 6 4 3 3 3 1 1 2 2 2 3 4 3 4 3 8 17 41 5 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 100 99 s 1H | 77 76 dt 1H J 23 77 | 74 74 t 1H J 77 | 74 73 dd 1H J 19 26 | 70 69 dt 1H J 26 77 | 47 47 s 2H | 35 35 m 4H | 29 29 m 4H | 22 21 p 1H J 34 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C#N)cc(F)c(-c2cc(N)c(Cl)c(C(=O)O)n2)c1F | ir: 33 19 8 9 16 4 7 4 8 7 2 3 3 4 6 7 4 4 11 5 27 3 8 10 4 3 2 3 3 1 2 2 1 1 2 4 5 2 5 8 10 3 2 2 2 1 1 2 1 1 2 1 1 1 0 1 1 1 1 1 2 1 2 4 4 4 6 7 9 3 5 3 2 2 4 3 3 3 16 9 4 7 2 1 3 2 4 10 2 1 1 1 2 5 1 2 2 0 1 0 0 0 1 2 0 1 3 0 0 0 1 3 1 1 4 4 3 1 1 1 7 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 4 7 5 8 10 3 2 2 1 3 2 3 1 1 3 6 2 1 5 38 6 3 23 5 25 36 3 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 0 1 1 1 0 1 2 4 2 5 14 13 2 2 1 1 1 1 2 9 6 1 1 1 0 0 1 1 16 11 2 1 0 1 1 0 0 2 3 3 20 100 5 4 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 47 47 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(NC(=NCCC3CCCN3C)Nc3c(C)cccc3C)ncnc2cc1O | ir: 2 3 3 4 9 11 13 5 6 6 6 3 2 4 5 6 4 4 2 4 11 15 7 4 4 3 4 2 2 3 4 4 3 5 5 5 5 4 9 4 5 8 10 6 17 30 10 6 12 6 21 0 9 6 9 4 4 6 3 2 3 4 11 2 3 4 2 1 7 12 5 4 3 7 12 8 3 3 3 3 4 14 13 8 4 5 3 2 3 4 2 2 4 5 15 3 3 3 2 22 10 3 2 2 7 5 3 4 5 6 4 3 3 2 3 3 3 3 7 4 4 4 3 3 4 5 3 4 4 6 4 3 3 2 3 3 3 2 7 7 25 13 10 2 22 7 15 4 3 3 3 5 4 3 100 8 18 45 4 8 9 3 5 3 3 2 3 16 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 3 2 2 2 3 2 3 3 2 2 2 2 3 3 3 5 5 3 16 13 4 3 3 3 3 6 54 5 4 2 3 3 2 3 2 3 3 3 3 3 4 11 11 42 15 69 18 6 4 2 2 3 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 94 94 s 1H | 86 86 s 1H | 84 83 d 2H J 7 | 76 75 s 1H | 71 71 s 1H | 70 70 m 2H | 70 69 dd 1H J 69 85 | 39 39 s 2H | 33 32 dt 1H J 83 126 | 32 31 dt 1H J 84 126 | 30 29 ttq 1H J 15 44 61 | 29 28 m 1H | 23 22 m 4H | 22 22 d 6H J 6 | 20 19 m 2H | 19 18 ddtd 1H J 31 48 66 115 | 18 16 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCCC(C)CC(=O)c1cn(CCCC(=O)O)c2ccccc12 | ir: 3 7 7 9 5 10 21 5 8 6 2 6 4 10 19 13 5 7 18 31 24 95 55 30 28 28 7 9 5 5 2 6 3 3 4 9 5 3 3 5 7 6 66 24 27 30 9 14 24 7 6 7 3 0 1 4 2 0 4 15 2 1 3 8 3 1 6 4 6 6 5 6 3 5 21 23 11 9 74 16 14 6 5 6 2 3 5 9 7 11 20 4 2 5 8 5 2 7 8 5 3 3 6 10 10 13 5 4 5 10 8 7 5 20 8 18 6 5 7 13 6 17 14 16 8 6 9 7 4 12 7 2 18 9 13 4 2 3 100 7 8 20 33 81 28 13 45 12 8 3 1 54 19 3 2 4 1 3 2 2 1 6 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 3 0 0 1 1 0 1 2 2 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 0 1 2 1 0 1 2 2 1 1 2 2 1 4 4 4 2 6 4 5 6 6 10 11 5 7 11 33 12 15 68 28 23 31 11 3 4 4 2 4 7 2 2 1 1 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 82 81 dd 1H J 14 71 | 77 77 q 1H J 7 | 73 73 m 1H | 73 72 m 2H | 41 41 td 2H J 9 58 | 30 30 m 1H | 28 27 dd 1H J 77 157 | 24 23 t 2H J 87 | 21 20 tt 2H J 58 86 | 20 19 m 1H J 74 | 16 15 dp 1H J 67 134 | 14 13 m 1H | 13 10 m 6H | 10 9 d 2H J 74 | 9 8 dd 6H J 13 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C | ir: 9 11 7 7 12 7 2 6 4 5 4 9 12 13 10 5 5 3 6 10 10 11 9 3 2 1 4 6 6 9 7 24 34 35 8 19 6 4 8 4 9 7 14 34 5 3 2 1 1 2 3 0 4 41 18 7 7 5 8 4 2 11 13 9 11 8 13 9 14 21 38 11 3 24 12 13 8 19 27 3 8 8 5 7 1 2 2 1 5 9 7 3 3 4 4 1 1 1 1 2 2 2 2 9 5 3 6 4 9 7 8 7 11 36 40 6 7 7 11 11 26 17 10 21 12 12 10 7 11 4 4 1 2 4 10 11 15 52 11 53 26 12 2 14 6 8 7 28 26 6 29 21 7 22 6 6 2 3 36 19 3 2 7 8 1 0 0 1 1 0 0 1 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 2 1 1 1 1 1 2 2 3 1 3 4 4 5 10 21 57 100 57 23 8 6 5 2 1 2 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 ddd 1H J 14 21 42 | 81 81 t 1H J 16 | 78 77 m 2H | 76 75 dt 1H J 8 20 | 74 72 m 6H | 72 71 dt 1H J 19 77 | 52 51 t 2H J 9 | 39 39 s 2H | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCc1nc2c(N)nc3cc(Br)cnc3c2n1CC(C)(C)O | ir: 4 6 5 4 6 5 5 4 5 4 6 6 5 8 8 4 5 5 4 6 5 10 7 8 7 7 6 7 5 8 7 5 7 7 9 5 5 8 5 5 11 7 7 5 5 5 4 5 5 6 5 7 4 4 5 5 4 5 5 7 14 13 27 17 8 4 4 6 15 24 7 11 11 8 7 5 9 17 6 11 10 16 25 4 5 4 3 5 6 11 8 5 5 4 4 7 9 7 12 6 12 4 5 5 6 6 7 16 4 4 5 9 6 12 9 7 5 13 13 26 14 11 16 6 14 12 5 20 24 23 10 12 19 8 4 4 4 4 4 4 4 10 6 5 4 8 13 5 4 3 3 3 3 4 5 59 8 3 4 4 4 3 14 4 3 3 3 4 3 3 3 21 3 3 3 4 3 3 4 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 4 4 4 4 7 7 8 14 6 6 5 8 8 4 7 8 6 8 10 10 65 14 9 22 29 9 5 5 6 13 25 37 6 9 9 5 4 6 13 18 5 3 5 7 3 11 100 0 8 5 2 3 5 5 3 3 4 5 4 4 6 7 3 4 5 4 3 3 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 87 86 d 1H J 16 | 85 84 d 1H J 16 | 65 65 s 2H | 46 46 s 2H | 42 42 s 2H | 36 36 q 2H J 60 | 35 34 s 1H | 13 13 s 5H | 12 12 t 4H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1ccc2ccccc2n1CCBr | ir: 17 10 5 11 18 14 8 12 15 11 8 14 20 9 5 11 14 11 23 16 14 8 8 14 13 6 6 12 13 6 8 13 12 8 8 14 12 6 10 18 14 19 69 24 16 9 50 0 18 19 13 8 11 13 11 11 10 7 9 12 10 7 10 13 15 9 10 12 10 7 10 13 15 18 18 15 11 8 11 12 8 8 12 12 8 8 12 11 9 9 13 18 23 9 12 21 22 25 15 14 16 13 19 12 9 25 27 11 6 9 13 10 7 10 17 13 8 11 20 15 21 16 16 10 7 12 15 11 8 11 14 12 16 21 29 18 10 15 26 24 10 13 21 17 9 14 27 16 9 16 22 49 16 13 12 14 39 45 43 11 10 13 11 31 42 18 10 5 9 14 9 6 10 13 9 6 10 13 9 6 10 12 8 6 10 12 8 6 10 12 8 7 11 11 8 7 11 11 8 7 11 11 7 8 11 11 7 8 12 10 7 8 12 10 7 8 12 10 6 9 12 10 6 9 13 9 6 9 13 9 6 9 13 9 6 10 12 9 6 10 12 8 6 10 12 8 7 10 11 8 7 11 11 8 7 11 11 7 7 11 11 7 8 11 11 7 8 12 10 7 8 13 11 9 15 18 13 9 10 13 11 10 11 18 37 7 41 22 89 100 23 15 13 8 12 12 9 8 11 11 9 7 10 11 8 8 10 11 8 7 10 11 8 8 11 11 8 8 11 11 7 8 11 10 7 8 11 10 7 8 11 10 7 9 12 10 7 9 12 9 6 9 12 9 6 9 12 9 7 9 12 9 7 10 11 8 7 10 11 8 7 10 11 8 7 10 11 8 8 10 10 8 8 11 10 8 8 11 10 7 8 11 10 7 8 11 10 7 9 11 10 7 9 11 9 7 9 12 9 7; 1HNMR: 79 78 m 1H | 78 78 m 1H | 75 75 m 1H | 75 74 td 1H J 15 74 | 74 73 dd 1H J 16 76 | 66 66 d 1H J 93 | 43 43 t 2H J 45 | 37 37 t 2H J 45 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOC(=O)Cc1c2n(c3ccccc13)CC(=O)CC2 | ir: 1 9 6 2 3 2 5 8 5 4 5 4 7 21 3 1 1 3 1 1 1 1 1 2 7 14 4 4 2 4 2 0 1 5 4 1 2 1 1 1 5 19 100 4 2 5 4 1 2 2 1 1 4 3 1 2 2 3 7 4 13 3 3 4 2 2 4 6 11 3 4 5 2 4 2 2 1 1 0 0 1 1 0 2 7 1 0 1 3 3 0 1 3 3 1 1 2 5 4 7 36 4 4 2 2 2 5 3 8 5 5 3 5 8 3 4 4 4 11 25 14 19 5 5 7 7 8 14 9 2 2 1 2 2 2 2 3 2 47 3 1 4 5 20 24 16 4 4 5 3 1 5 3 0 1 1 1 0 0 1 2 3 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 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 1 1 0 1 1 1 0 1 1 2 1 2 6 7 5 8 8 6 3 2 5 8 11 16 6 5 60 25 2 4 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 dd 1H J 15 72 | 74 73 m 1H | 73 73 dd 1H J 15 65 | 72 72 td 1H J 15 70 | 45 45 s 2H | 42 41 t 2H J 57 | 39 38 s 2H | 31 30 dd 2H J 63 77 | 29 28 m 2H | 18 17 qt 2H J 57 80 | 10 9 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1noc(C)c1-c1cc([C@@H](O)[C@@H]2CCCO2)c2nc(C3CC3)[nH]c2c1 | ir: 12 24 12 19 6 4 5 3 4 2 0 10 3 9 11 17 3 5 4 2 2 11 5 2 4 2 4 11 2 3 7 7 4 4 5 3 3 26 3 4 4 4 4 4 3 4 4 15 2 2 2 3 3 5 2 2 3 3 3 3 6 4 4 3 7 7 10 6 9 15 5 7 4 5 9 5 4 5 3 3 2 3 4 4 2 13 22 51 8 6 7 4 2 3 2 2 2 19 5 2 5 5 13 4 8 5 4 4 4 5 7 3 4 3 3 3 3 3 5 3 2 2 2 3 4 4 2 3 12 3 3 2 3 41 6 3 3 3 2 3 24 6 2 3 5 14 7 3 3 8 4 5 58 4 2 2 2 5 2 2 2 3 2 2 3 8 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 2 2 2 2 3 6 3 4 3 6 8 5 4 6 8 8 10 15 4 4 5 4 2 3 100 6 3 2 1 2 2 2 2 3 2 2 2 2 2 2 2 2 31 32 2 2 3 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 80 80 d 1H J 22 | 76 75 m 1H | 52 51 dddd 1H J 7 17 63 71 | 42 42 m 1H | 38 37 m 2H | 37 36 dddd 1H J 19 31 52 105 | 28 27 p 1H J 46 | 26 25 s 3H | 24 24 s 3H | 22 18 m 4H | 12 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nc2n(c(=O)c1OC(=O)c1ccccc1)CCCCC2Br | ir: 30 12 3 28 19 15 13 4 14 5 3 32 10 16 3 4 4 18 6 4 3 2 2 2 5 4 3 2 3 15 9 20 9 14 7 0 9 4 10 4 33 22 9 10 7 1 3 7 6 13 6 47 6 2 6 6 12 17 2 4 3 2 2 4 4 2 3 2 9 27 7 11 3 4 2 4 4 3 15 0 2 2 1 1 2 2 1 1 2 1 0 1 2 2 2 2 3 7 11 7 3 5 2 2 3 3 2 3 3 3 5 16 11 7 14 10 83 15 17 9 24 15 2 22 8 7 2 7 4 2 1 3 5 5 74 6 7 12 5 7 10 4 100 57 58 39 29 11 7 3 2 2 2 20 1 2 1 0 56 2 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 1 1 3 3 5 4 4 3 5 4 9 6 20 24 7 19 63 48 13 5 2 2 3 2 1 2 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 m 2H | 77 76 m 1H | 76 75 m 2H | 44 43 t 1H J 72 | 41 40 m 2H | 38 38 s 2H | 23 22 m 1H | 21 20 m 1H | 19 17 m 3H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cn1 | ir: 6 8 4 4 2 3 5 4 8 5 20 8 19 11 8 8 39 17 10 23 4 72 55 31 9 1 2 6 5 3 2 12 51 7 1 5 4 2 1 3 3 0 2 4 3 0 2 4 2 0 2 4 2 0 3 5 6 2 3 4 3 7 6 14 10 4 10 11 7 4 4 10 6 2 14 17 10 14 100 13 8 3 11 11 5 6 6 8 6 4 7 3 1 2 3 2 1 2 8 22 3 2 3 2 0 2 4 3 1 8 36 18 4 5 4 3 1 3 4 4 6 6 7 4 8 5 7 4 2 5 4 4 6 4 5 3 1 3 4 2 1 3 3 3 10 30 6 3 2 17 23 2 3 4 3 1 2 3 2 1 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 2 1 1 2 2 1 1 2 2 1 1 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 2 1 2 2 2 1 2 3 3 2 2 4 3 3 5 13 10 5 7 9 4 1 3 3 3 27 17 4 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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; 1HNMR: 83 83 t 1H J 22 | 82 82 t 1H J 22 | 80 80 t 1H J 22 | 79 79 s 1H | 78 78 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. |
CCCCCCCCCCc1ccc(Br)s1 | ir: 4 4 7 4 3 4 5 3 3 3 3 3 3 3 4 4 4 3 4 3 3 4 3 3 3 3 3 3 3 4 5 4 4 4 4 4 5 5 5 7 8 5 4 4 4 4 3 4 4 3 4 4 4 3 4 10 8 0 19 65 48 15 4 3 4 5 4 3 4 5 4 3 4 4 3 4 4 4 5 3 4 4 3 3 4 5 3 3 4 5 7 7 6 16 7 5 4 4 4 4 4 4 4 6 15 9 20 10 42 11 7 6 6 8 6 10 9 6 8 8 16 5 5 4 4 4 5 4 4 4 4 4 4 3 4 3 4 4 4 4 3 4 4 3 3 5 5 29 7 3 4 7 7 10 6 5 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 4 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 4 5 17 16 7 5 5 4 3 6 8 7 20 12 15 7 9 28 100 33 13 9 3 4 5 3 3 4 5 4 3 4 4 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 69 68 d 1H J 68 | 67 66 dt 1H J 9 68 | 28 27 td 2H J 9 70 | 17 16 p 2H J 70 | 14 12 m 14H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1CC(=O)NCC(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12 | ir: 9 9 26 24 36 8 18 15 6 3 9 4 6 5 26 7 2 3 5 10 18 4 40 7 6 4 5 17 46 11 4 60 100 82 38 28 14 17 35 18 10 4 5 31 12 7 12 93 15 2 3 4 3 7 13 17 5 13 7 2 2 10 3 3 3 2 32 23 12 14 5 6 4 2 4 3 2 3 4 4 5 7 5 2 3 2 3 6 45 7 32 6 2 3 4 3 2 2 10 6 8 3 2 2 4 12 22 4 0 8 26 19 10 3 6 6 3 3 6 16 14 6 6 3 9 9 16 32 8 7 7 14 9 8 7 26 12 4 3 2 18 3 4 9 4 5 1 5 5 5 18 28 65 18 27 67 58 8 4 3 12 0 45 2 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 2 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 3 1 1 2 2 1 2 2 2 2 2 4 3 3 2 4 7 3 10 16 11 24 9 82 62 15 5 5 6 5 5 6 2 1 2 2 2 3 2 2 3 5 6 4 5 11 36 85 85 15 6 12 6 3 3 2 3 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 83 83 s 1H | 75 74 m 1H | 74 73 dd 1H J 71 79 | 73 72 m 3H | 73 72 m 1H | 72 71 m 2H | 52 51 tq 1H J 15 75 | 41 40 m 1H | 40 39 dt 1H J 55 136 | 37 37 dt 1H J 56 136 | 33 32 d 3H J 15 | 28 27 dd 1H J 75 170 | 25 25 dd 1H J 75 170 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)N1CCN(c2nc(O[C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c3ccccc3n2)CC1 | ir: 8 8 13 9 18 17 34 17 17 13 7 12 13 5 8 4 7 9 5 6 4 4 9 8 3 2 3 3 4 2 5 4 2 3 3 3 3 2 3 4 5 3 4 13 3 4 2 3 2 3 3 4 6 24 34 6 8 3 3 3 4 7 12 23 4 5 9 11 4 6 4 4 2 5 13 10 9 5 5 5 4 6 3 6 4 9 16 39 42 19 15 14 9 6 4 3 2 3 7 5 6 3 5 5 7 4 5 3 4 3 4 3 8 15 8 4 9 19 14 4 5 8 7 5 3 3 5 4 2 3 2 4 6 9 7 31 4 4 3 2 4 5 9 50 100 56 9 8 17 3 9 46 7 47 5 1 9 10 3 1 1 2 2 0 3 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 3 4 3 2 2 4 2 2 3 2 5 5 5 9 7 16 12 26 16 13 8 5 5 7 27 36 31 12 3 2 2 2 2 3 3 3 1 1 2 2 2 2 1 2 2 2 2 2 1 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; 1HNMR: 82 81 dd 1H J 12 95 | 80 79 dd 1H J 13 75 | 79 78 td 1H J 13 72 | 76 75 ddd 1H J 13 70 95 | 74 73 m 5H | 52 51 s 2H | 50 49 m 1H | 41 41 m 1H | 40 39 m 2H | 39 38 d 1H J 50 | 38 37 m 5H | 36 35 m 5H | 24 23 dt 1H J 46 139 | 21 20 dtt 1H J 18 66 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1sn(C23CC4CC(CC(C4)C2)C3)c(=O)n1Cc1ccccc1 | ir: 3 5 4 1 3 3 3 4 3 3 1 1 2 1 2 3 1 1 0 1 1 1 1 2 1 0 0 1 1 2 4 6 4 1 1 1 2 1 8 15 17 22 2 2 2 2 5 7 2 1 1 1 1 1 1 1 1 2 3 2 1 0 1 2 1 1 1 2 6 5 3 2 1 0 1 2 1 1 2 2 1 0 1 1 0 0 1 2 8 15 1 1 1 1 1 1 1 2 3 1 1 1 1 1 0 1 2 2 2 2 4 6 21 3 3 1 1 1 1 1 1 2 4 3 8 4 4 3 3 2 2 2 1 2 6 18 11 2 2 1 1 1 2 14 12 17 3 1 1 2 2 0 1 6 100 100 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 3 3 2 2 3 2 7 4 8 4 12 8 4 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 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; 1HNMR: 73 72 m 5H | 51 50 t 2H J 8 | 21 20 pt 3H J 41 57 | 20 19 d 6H J 41 | 18 17 dt 3H J 57 128 | 16 15 dt 3H J 57 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(Cl)cc(-c2ccccc2C(F)(F)F)n1 | ir: 3 5 7 6 4 2 5 2 1 3 2 2 0 7 18 16 3 11 2 7 7 5 5 5 3 3 3 2 2 2 4 3 3 4 19 19 17 3 3 3 2 4 10 14 4 5 1 1 5 2 2 1 2 1 2 1 2 2 2 1 2 0 2 5 22 6 11 1 3 2 2 3 1 3 2 3 2 1 1 3 2 2 4 6 2 2 1 1 1 1 1 1 4 6 1 1 2 4 8 13 10 2 1 2 4 13 1 1 0 5 0 1 1 5 5 1 1 1 1 10 3 1 1 1 2 1 1 1 1 5 1 1 1 1 1 1 4 11 2 3 23 14 2 7 3 9 5 10 65 23 11 0 5 18 3 18 9 1 35 14 7 4 1 2 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 1 1 1 0 0 0 1 1 1 1 2 3 2 5 9 51 31 6 3 1 2 3 2 1 2 1 1 1 1 1 1 2 1 10 28 5 2 1 1 1 1 1 0 1 2 7 100 5 2 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 1H | 76 75 m 2H | 75 74 ddd 1H J 29 51 79 | 73 73 d 1H J 22 | 65 64 d 1H J 22 | 54 53 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(C(=O)OC2CCOCC2)CCN1c1ncc(OCc2ccncc2C#N)cn1 | ir: 6 7 15 10 2 12 42 18 11 12 18 10 14 7 5 15 4 5 2 7 6 7 4 4 5 2 6 4 17 7 5 9 3 3 2 3 4 5 12 18 12 2 2 5 7 4 5 4 5 4 17 21 21 97 35 36 16 0 5 2 4 2 4 6 6 2 3 7 9 8 5 27 36 24 10 16 11 7 5 4 12 7 2 2 4 6 3 4 5 10 11 8 4 7 3 4 4 5 5 6 3 6 5 10 4 5 5 5 6 5 2 19 20 13 9 16 22 12 6 11 8 15 8 11 21 26 17 38 26 13 7 9 9 6 8 18 24 16 4 11 7 13 6 5 13 100 28 41 11 6 29 35 26 20 5 4 3 3 8 43 31 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 4 7 3 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 3 3 2 6 6 5 7 4 5 3 4 2 7 11 30 11 12 8 11 7 4 2 2 2 2 2 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 89 89 d 1H J 13 | 87 87 dd 1H J 13 35 | 81 81 s 2H | 75 74 dt 1H J 10 36 | 54 53 d 2H J 10 | 50 50 p 1H J 54 | 43 42 qdd 1H J 37 64 88 | 42 41 ddd 1H J 45 67 146 | 41 40 m 2H | 38 37 m 3H | 37 36 m 4H | 21 20 dddd 2H J 38 53 64 141 | 18 17 dddd 2H J 38 54 66 143 | 14 13 d 3H J 88 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | ir: 4 16 7 4 2 4 6 4 5 1 2 4 4 3 1 1 2 1 1 5 3 3 5 5 9 6 10 8 23 22 23 40 31 8 7 18 13 12 51 44 58 32 11 4 6 9 3 0 1 4 7 1 2 5 2 0 2 5 2 2 4 3 7 7 4 6 10 5 5 12 3 2 5 4 2 1 3 3 5 3 4 2 1 1 1 1 0 1 7 8 1 3 2 2 3 5 3 5 8 3 3 2 1 3 4 5 1 12 5 5 3 2 4 3 1 2 2 3 15 12 16 17 5 10 6 3 8 6 4 4 3 10 6 6 7 18 6 2 4 2 2 6 36 29 70 85 61 17 13 59 3 7 5 4 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 2 3 2 3 3 5 2 2 2 4 3 4 10 17 13 21 100 19 10 9 2 3 3 2 3 3 4 1 0 1 2 1 1 1 2 6 5 11 47 46 45 30 43 12 3 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 74 73 dd 9H J 17 43 | 73 73 ddd 2H J 33 48 84 | 62 62 s 1H | 55 54 d 1H J 93 | 52 52 d 1H J 119 | 52 51 d 1H J 119 | 51 51 s 2H | 44 43 dt 1H J 69 95 | 23 22 dt 1H J 81 161 | 22 21 dt 1H J 81 163 | 21 19 dtd 1H J 68 80 149 | 18 17 dtd 1H J 69 80 148 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)OCc1ccccc1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C | ir: 5 12 5 5 4 4 3 3 4 4 5 3 3 2 3 4 5 4 6 10 33 5 6 4 7 3 7 13 14 78 46 29 15 8 14 6 2 8 7 19 71 23 6 0 2 3 3 2 2 3 2 0 2 6 3 3 3 4 2 0 2 5 2 3 3 4 18 1 5 4 3 1 4 3 1 1 2 3 2 2 2 3 1 1 2 2 1 3 3 15 1 2 2 2 1 2 6 10 4 4 3 4 3 6 8 3 3 4 4 4 6 9 9 9 11 12 7 12 8 19 9 8 10 5 5 4 4 6 11 5 4 4 4 3 9 8 5 9 19 7 3 18 27 91 100 43 40 32 11 68 7 11 3 1 1 3 2 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 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 4 3 2 3 4 4 2 3 3 4 6 4 6 13 27 18 15 56 20 13 10 1 3 3 2 1 2 3 2 2 2 3 2 1 2 3 2 3 5 16 22 68 57 51 16 4 3 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 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 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 74 73 d 4H J 41 | 73 73 ddd 1H J 37 49 83 | 54 54 d 1H J 82 | 51 51 s 2H | 47 46 d 1H J 77 | 39 38 dp 1H J 55 79 | 37 36 dtdd 1H J 15 57 70 84 | 17 16 m 2H | 15 13 m 9H | 14 14 s 10H | 12 11 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@](O)(CC)[C@@H](O)c1ccccc1F | ir: 22 13 8 4 3 17 10 22 46 22 5 8 4 8 2 3 2 2 1 2 2 1 2 2 4 2 3 2 2 4 3 3 2 2 2 3 2 2 3 6 8 1 8 21 4 4 2 1 2 2 1 2 2 2 2 1 1 0 1 1 1 2 1 1 1 1 2 1 2 2 3 5 3 4 3 1 9 6 1 4 3 2 11 7 32 33 7 13 8 5 13 100 16 14 9 4 1 1 1 1 1 4 6 2 2 1 1 1 1 1 1 2 2 2 3 2 2 2 2 3 4 4 4 1 1 1 2 1 2 1 1 1 1 1 2 1 2 6 0 1 2 2 4 6 6 6 6 0 3 8 2 0 0 2 1 0 0 1 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 6 7 3 6 22 9 2 2 3 2 3 25 34 11 1 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 75 75 m 1H | 74 73 m 1H | 73 72 m 2H | 53 52 m 1H | 45 45 s 1H | 43 42 m 2H | 42 42 d 1H J 55 | 21 20 dq 1H J 76 143 | 19 18 dq 1H J 76 143 | 13 12 t 3H J 60 | 11 10 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](CSc1ccccc1)NC(=O)OCc1ccccc1 | ir: 0 9 20 11 4 3 2 3 4 3 2 2 3 5 4 2 2 2 2 3 2 1 2 3 8 7 9 8 26 55 46 24 11 14 7 6 5 10 17 70 100 26 9 4 4 2 2 2 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 2 2 3 18 11 17 3 2 2 2 2 2 2 3 3 5 2 1 1 1 2 9 2 1 1 3 5 3 2 1 1 1 2 3 4 3 2 2 2 4 2 3 3 3 3 4 10 4 3 3 2 3 2 3 3 4 7 11 24 30 14 4 3 4 4 3 2 2 2 2 4 9 10 4 4 2 1 3 9 20 32 17 40 42 16 9 14 5 3 3 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 5 3 4 8 2 2 15 8 14 29 17 7 5 3 5 4 3 2 2 2 1 1 2 2 2 1 1 2 2 2 4 10 10 9 36 50 13 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 72 m 11H | 56 55 d 1H J 86 | 51 51 s 2H | 45 44 dt 1H J 51 86 | 37 37 s 2H | 35 34 dd 1H J 51 145 | 32 32 dd 1H J 51 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cnc(Cl)c2ccc(SCc3ccccc3)cc12 | ir: 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 4 5 30 10 8 8 3 6 5 1 2 2 2 3 9 28 7 1 1 3 2 3 3 3 1 2 7 3 1 0 1 4 5 6 5 4 1 1 1 3 1 2 1 1 2 3 6 19 5 2 2 2 2 1 1 5 2 1 1 2 1 1 2 8 1 2 15 3 1 5 2 2 2 1 1 4 0 1 1 1 0 1 2 1 1 1 2 2 1 2 2 1 0 2 2 3 20 4 4 4 1 1 2 1 1 3 2 2 1 7 48 4 6 12 6 4 18 2 1 1 3 5 2 1 2 5 2 1 1 7 3 1 1 2 4 0 3 32 1 1 1 1 1 2 12 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 0 3 7 7 5 13 100 12 10 2 0 1 2 1 1 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 80 m 2H | 80 80 d 1H J 81 | 74 73 ddt 2H J 8 14 75 | 73 73 m 3H | 73 72 m 1H | 42 42 t 2H J 9 | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nccc(O)c2n1 | ir: 1 1 0 1 3 1 2 3 1 2 2 1 1 1 2 5 6 16 41 15 17 6 3 4 2 7 6 8 14 51 16 1 0 1 1 0 1 2 1 0 1 1 1 1 2 3 1 1 1 1 6 41 14 2 4 9 9 15 3 1 1 1 1 5 4 2 1 1 1 1 1 1 1 6 14 11 2 2 1 1 2 2 2 3 3 4 28 29 9 25 20 12 14 6 3 11 9 1 0 1 2 1 0 2 4 2 0 1 1 2 1 1 1 1 0 2 6 4 4 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 4 8 1 1 1 1 1 4 17 3 12 7 3 2 1 0 0 1 1 9 9 2 1 0 13 2 1 1 3 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 3 3 5 9 11 9 1 1 3 5 8 100 42 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 97 97 s 1H | 85 85 d 1H J 51 | 80 80 d 1H J 81 | 71 70 m 2H | 40 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@H]1CC=CC[C@@H]2CC[C@@H](C(=O)O)N2C1=O | ir: 2 2 3 2 3 2 2 1 1 2 1 6 7 9 11 3 3 6 9 24 52 42 13 3 1 2 4 2 1 2 6 3 6 7 5 4 10 8 8 7 1 4 4 1 1 1 1 1 1 3 6 5 3 0 2 1 3 2 1 4 5 5 10 4 13 14 8 7 5 4 7 4 7 5 43 49 17 11 31 31 11 3 5 8 15 16 3 3 2 2 1 5 2 2 3 3 4 1 1 2 1 2 2 5 5 6 7 11 6 8 4 4 4 4 2 2 2 2 1 2 2 2 2 6 11 7 7 11 9 16 17 6 9 6 10 27 4 3 3 2 1 2 4 11 1 1 3 12 7 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 2 1 2 1 2 1 3 2 3 2 6 4 8 4 1 0 1 1 1 1 0 1 3 12 6 4 13 25 16 7 9 6 6 4 2 100 19 2 2 1 0 1 1 1 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 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: 56 55 m 1H | 54 54 m 1H | 45 44 dddd 1H J 16 25 51 68 | 44 43 d 2H J 64 | 43 42 dtdd 1H J 16 30 64 82 | 39 38 pd 1H J 18 63 | 25 23 m 2H | 23 21 m 2H | 21 20 m 1H | 21 20 m 2H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(N)cc(-n2c(C)ccc2-c2cc(C)ccc2OCc2ccc(F)cc2)c1 | ir: 5 10 24 7 11 8 6 6 1 5 4 2 3 4 2 3 2 2 5 8 18 16 3 2 4 2 3 4 4 4 2 5 6 11 4 4 7 6 5 3 2 3 2 1 2 3 2 2 3 5 3 2 4 19 13 9 11 4 5 2 3 3 3 6 5 5 8 31 24 14 6 2 5 2 3 2 3 3 2 10 17 19 4 1 4 7 7 4 3 2 1 2 3 3 2 4 9 4 1 2 4 4 11 10 2 4 5 5 5 4 15 6 5 3 0 2 2 6 10 6 5 6 8 6 8 5 8 7 7 3 1 3 2 2 1 3 3 1 0 2 3 0 0 5 6 80 100 16 5 9 5 9 10 12 12 12 73 52 15 5 2 4 4 51 12 3 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 1 2 4 3 1 4 4 3 8 9 17 29 36 52 28 16 12 4 5 3 2 2 2 2 1 2 2 1 2 1 53 54 8 2 2 1 1 2 2 1 1 12 69 67 6 3 2 2 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 t 1H J 22 | 76 75 ddt 2H J 8 35 79 | 74 74 dd 1H J 7 22 | 73 73 t 1H J 21 | 73 72 m 2H | 71 71 ddd 1H J 9 22 87 | 69 68 d 1H J 86 | 67 67 t 1H J 22 | 67 66 d 1H J 68 | 66 65 dq 1H J 9 71 | 54 54 s 2H | 51 51 t 2H J 9 | 39 39 s 2H | 24 24 d 3H J 8 | 24 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(C(=O)CO)cn1 | ir: 9 5 3 4 5 10 5 11 3 58 11 53 36 9 0 5 8 4 3 5 7 4 4 7 6 5 7 7 8 3 3 5 5 2 7 8 9 6 3 5 4 2 3 6 4 2 3 7 4 2 4 7 4 6 4 6 5 2 5 6 5 3 8 27 7 3 5 15 12 11 9 39 11 26 9 7 4 2 4 5 2 4 10 7 5 4 21 52 100 53 17 8 24 24 28 5 4 3 4 4 2 3 6 5 4 7 7 8 3 3 6 4 2 3 5 4 2 4 5 7 5 6 6 5 5 15 29 22 17 26 20 7 3 4 5 3 6 11 8 3 3 4 4 2 2 4 5 6 3 6 4 2 4 15 4 2 3 4 4 12 3 5 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 4 5 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 5 3 3 5 7 3 4 5 4 3 3 5 5 5 5 5 4 4 6 5 7 5 6 7 6 3 6 7 5 7 4 5 6 4 13 7 10 22 79 27 69 11 5 6 3 2 4 5 3 2 4 4 3 2 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 3 5 5 5 2 3 4 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 85 84 s 1H | 84 84 s 1H | 51 50 d 2H J 64 | 38 37 t 1H J 64 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1c(C2CCN(CCF)CC2)cccc1C(F)(F)F | ir: 37 6 4 13 6 3 1 1 1 2 1 1 1 1 1 1 3 1 2 5 1 0 1 1 1 0 1 1 1 1 1 1 1 2 3 2 1 2 3 20 6 1 3 1 3 4 2 4 18 0 1 1 1 1 2 11 1 0 1 3 2 0 4 6 2 0 5 1 2 1 1 2 7 1 2 1 1 1 2 7 21 11 4 4 1 3 11 8 24 66 34 5 1 4 3 2 0 2 100 17 6 5 6 4 8 3 2 2 1 2 4 4 3 4 5 24 7 3 3 1 2 3 3 1 2 1 1 3 3 3 1 1 1 9 4 2 4 2 3 15 10 6 4 2 2 1 1 1 0 12 0 0 0 0 0 0 0 1 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 1 1 1 1 2 1 1 1 1 1 2 2 4 4 2 1 5 10 1 1 3 3 3 60 6 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 0 0 0 0 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 dp 1H J 13 105 | 74 74 s 1H | 72 71 m 1H | 71 71 dd 1H J 78 106 | 46 46 t 1H J 45 | 45 45 t 1H J 45 | 30 29 m 3H | 28 27 t 1H J 45 | 27 27 t 1H J 44 | 26 25 ddd 2H J 55 82 115 | 21 20 ddt 2H J 54 82 125 | 19 18 ddt 2H J 54 82 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(CCc2ccncc2)CC1 | ir: 11 18 7 12 9 7 4 3 6 7 14 22 16 44 9 7 3 5 3 2 1 3 2 3 13 2 2 2 2 6 7 8 16 7 2 2 1 2 2 1 5 10 3 6 2 2 2 1 2 1 1 1 1 1 1 3 4 2 2 3 2 3 3 24 3 2 3 4 6 3 3 3 5 9 4 3 4 3 2 5 22 4 5 8 22 16 3 3 10 21 4 3 2 3 4 5 3 4 4 6 6 6 2 4 9 3 1 2 2 2 3 23 6 13 6 3 3 8 9 18 15 9 18 14 9 4 4 12 8 6 4 9 3 5 4 9 4 3 2 2 2 2 2 2 3 5 4 31 5 1 9 100 6 4 2 0 1 3 4 8 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 2 3 2 1 4 4 2 1 3 1 4 15 15 18 17 19 11 10 4 5 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; 1HNMR: 85 85 m 2H | 71 71 dq 2H J 9 38 | 33 33 m 4H | 29 28 tt 2H J 8 60 | 27 27 dd 2H J 56 63 | 26 26 m 4H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 | ir: 4 6 4 2 1 9 2 2 3 2 5 8 6 2 2 1 1 2 2 2 2 2 2 1 1 2 8 10 2 1 2 2 2 2 2 15 5 9 3 2 2 2 1 2 1 2 1 1 1 1 2 2 2 2 100 0 2 4 2 0 1 2 2 1 4 7 12 6 5 4 2 1 2 2 2 2 2 2 1 1 8 6 2 2 2 23 6 1 3 2 1 2 4 8 5 1 3 2 1 1 2 2 1 2 3 31 3 4 2 3 1 2 2 2 3 9 2 3 4 5 3 7 5 3 3 19 0 5 3 1 1 2 2 1 1 2 3 1 4 25 3 2 3 32 0 3 3 2 11 8 5 2 1 2 2 2 2 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 4 2 2 1 1 1 1 1 2 2 2 3 4 12 23 10 15 41 10 5 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 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 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; 1HNMR: 85 84 d 1H J 21 | 80 80 dd 1H J 20 84 | 77 77 d 1H J 84 | 33 33 s 3H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC1N(C)c2cccc3cccc(c23)N1C | ir: 2 1 1 5 6 2 3 3 2 3 7 3 3 1 1 2 11 6 3 1 0 1 3 11 18 7 1 5 3 1 1 1 1 0 1 1 1 1 1 1 1 0 2 5 11 100 32 1 2 3 1 1 4 3 3 11 12 1 1 2 4 5 2 1 2 1 1 9 4 3 6 5 8 9 18 8 4 6 10 4 2 6 2 6 3 4 4 10 13 6 20 27 2 2 6 5 14 16 6 9 2 1 1 2 1 1 1 2 14 14 2 2 3 4 5 2 6 3 3 13 4 12 2 8 14 7 7 3 2 2 2 6 3 3 5 4 6 5 46 6 4 3 0 2 2 0 1 2 4 2 10 1 1 2 1 0 1 5 8 0 1 3 2 9 2 13 3 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 12 11 4 13 70 31 13 5 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 2H | 72 71 dt 2H J 11 73 | 70 69 dd 2H J 11 76 | 44 43 tdt 1H J 15 29 70 | 30 30 d 6H J 15 | 18 17 dt 2H J 63 72 | 15 14 qt 2H J 62 76 | 9 9 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1cccc(Sc2c(C)n(-c3cnn(CC)c3)c3c(F)c(Cl)ccc23)n1 | ir: 3 5 9 9 8 30 10 12 10 9 12 8 22 9 7 5 4 4 4 4 11 8 5 3 2 4 5 10 5 9 5 3 9 6 3 5 1 3 3 2 5 4 3 3 5 60 44 35 11 12 8 9 36 25 31 41 18 8 3 11 4 6 7 0 37 24 16 15 13 14 7 7 11 10 7 15 8 13 58 7 10 19 6 2 2 3 3 3 8 8 44 18 9 4 3 7 6 8 7 11 26 19 4 7 12 5 2 2 6 4 0 7 12 45 12 9 13 14 17 10 13 27 8 14 22 27 8 28 11 25 5 14 12 15 6 9 44 53 47 29 14 7 25 55 100 48 29 7 15 61 21 13 9 43 94 42 9 4 3 7 19 2 1 3 2 2 3 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 0 2 3 1 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 0 1 3 2 0 2 2 2 1 2 2 2 1 2 3 1 0 2 3 2 0 2 2 1 1 2 3 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 4 5 3 4 4 5 9 8 6 10 3 9 10 14 26 61 19 26 57 90 66 43 23 21 5 12 5 3 3 4 1 2 3 2 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3; 1HNMR: 78 78 d 1H J 90 | 77 77 s 1H | 76 75 dd 1H J 68 75 | 74 74 q 1H J 7 | 73 72 dd 1H J 49 89 | 72 72 dq 1H J 10 75 | 71 70 dd 1H J 12 69 | 42 41 q 2H J 66 | 39 38 qd 2H J 9 50 | 37 36 d 2H J 10 | 26 25 s 2H | 14 13 t 3H J 50 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Sc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1 | ir: 4 8 11 13 5 3 4 2 2 2 2 11 1 39 23 6 1 1 11 27 2 2 3 3 1 2 2 5 2 5 5 6 5 17 7 4 4 3 4 3 3 3 6 4 7 28 15 3 7 3 4 3 3 12 29 40 34 12 2 1 2 3 3 11 6 3 1 2 3 8 3 10 32 33 11 18 5 7 4 0 2 2 1 1 2 7 4 1 2 2 1 1 3 3 2 1 3 3 1 2 3 13 3 2 2 1 4 5 68 11 2 23 7 8 7 5 5 2 2 4 8 7 3 3 5 4 5 3 6 40 18 7 3 1 1 2 1 2 5 2 100 19 0 9 11 0 2 28 16 3 8 9 6 1 0 3 2 0 2 3 2 3 44 7 2 1 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 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 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 4 7 2 3 2 3 3 4 5 35 9 24 61 21 34 11 4 4 5 3 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 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 1 1 1 1 1 1 1 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 0 1 2; 1HNMR: 87 87 m 2H | 77 77 m 2H | 75 75 m 2H | 74 74 m 2H | 41 40 dd 2H J 50 57 | 35 35 s 1H | 28 28 t 2H J 56 | 24 23 p 2H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1(c2cccc(Sc3ccc4c(ccc5nnnn54)c3)n2)CCOCC1 | ir: 1 1 3 1 0 2 6 3 0 2 4 2 2 9 2 2 0 1 1 1 0 3 2 1 2 3 2 0 1 1 1 1 0 2 8 3 0 2 1 0 1 2 8 21 9 15 28 51 4 2 2 1 2 6 15 10 2 2 1 0 1 2 4 1 2 2 5 11 5 2 1 0 2 16 2 1 5 3 11 4 2 2 2 1 3 1 2 1 2 2 0 1 2 2 2 20 2 1 1 2 4 3 2 3 2 1 0 1 2 1 1 1 1 1 1 1 3 3 1 2 3 2 3 4 3 12 1 2 3 2 1 1 7 1 1 2 7 18 16 3 2 1 5 4 1 2 4 1 1 1 1 10 4 21 24 7 33 6 4 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 1 1 2 1 0 1 3 2 2 11 7 11 100 13 10 12 8 3 2 1 1 1 3 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 82 m 3H | 78 77 d 1H J 97 | 76 75 dd 1H J 22 71 | 75 74 dd 1H J 13 71 | 74 73 dd 1H J 62 72 | 71 71 dd 1H J 12 63 | 39 39 ddd 2H J 40 66 107 | 38 37 ddd 2H J 40 68 109 | 25 24 ddd 2H J 40 67 152 | 23 22 ddd 2H J 40 68 152 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nc2sc3c(Cl)ncnc3c2c2c1COCC2 | ir: 3 2 2 2 3 2 1 4 6 3 2 5 5 6 5 7 3 2 2 2 4 5 3 5 7 3 3 5 3 3 2 2 2 2 3 4 8 26 11 20 13 56 27 5 5 1 2 3 7 11 5 3 3 7 2 2 2 2 2 2 2 2 2 5 5 3 4 7 3 8 4 3 2 3 7 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 37 0 2 3 3 4 16 6 7 19 4 3 2 2 3 3 4 2 4 4 10 14 7 4 4 7 3 12 7 4 5 4 8 5 3 4 6 2 6 3 2 2 2 2 2 2 6 3 4 7 4 5 23 3 3 7 23 3 3 3 1 20 100 19 12 57 8 3 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 3 4 4 3 3 3 3 3 8 15 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 88 88 s 1H | 48 48 s 2H | 39 38 t 2H J 49 | 33 32 t 2H J 49 | 29 28 t 2H J 82 | 17 16 tt 2H J 70 82 | 14 13 h 2H J 72 | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Br)sc2cc(C(=O)CBr)ccc12 | ir: 2 2 4 2 4 3 7 11 3 2 2 3 3 1 2 1 1 1 3 3 1 18 4 1 2 4 13 47 6 2 3 2 6 2 1 4 2 2 2 0 51 6 7 12 3 9 31 5 2 2 2 8 3 2 3 18 5 2 1 1 1 1 1 1 1 2 3 3 17 2 1 1 2 2 2 2 1 1 1 1 3 3 4 2 2 1 1 11 2 1 1 1 1 7 2 1 1 1 1 1 3 6 2 2 2 1 1 1 2 5 3 2 2 4 20 4 5 6 4 4 7 5 13 16 60 20 14 2 2 1 6 2 2 1 1 1 2 3 0 2 5 1 5 63 0 6 3 1 1 2 1 2 30 2 1 1 1 1 1 1 1 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 7 4 2 2 2 2 2 3 14 18 9 5 100 5 4 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 d 1H J 21 | 81 80 d 1H J 75 | 78 78 dd 1H J 22 75 | 47 47 s 2H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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