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CN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2)cc1 | ir: 3 8 6 2 1 26 12 13 3 3 2 2 1 5 8 2 2 2 2 3 10 12 6 12 3 2 3 2 2 2 2 2 2 6 3 2 2 11 6 1 2 2 2 3 3 5 5 6 8 55 58 1 3 5 11 4 9 4 3 1 2 2 3 2 4 7 7 15 6 8 2 2 2 2 2 2 2 3 3 1 2 2 1 2 2 3 6 7 4 5 8 14 9 7 7 8 6 5 4 15 3 3 2 4 6 4 9 4 3 5 7 3 3 2 1 2 5 4 3 4 9 8 2 3 5 2 3 3 5 3 7 6 6 4 7 12 6 1 0 8 93 100 9 1 2 4 5 8 7 8 4 3 10 3 2 3 40 20 4 1 4 8 7 7 2 2 2 1 2 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 3 3 6 4 23 17 12 13 4 3 3 5 5 2 2 3 2 2 2 2 2 2 2 3 3 2 11 13 13 32 62 19 11 3 2 2 2 6 7 2 2 2 3 5 5 2 2 2 2 1 2 2 1 1 2 1 1 1 2 1 2 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 77 76 dd 1H J 21 122 | 73 72 m 7H | 71 70 m 2H | 70 69 dd 1H J 21 122 | 57 56 m 1H | 52 51 d 1H J 70 | 49 48 dd 1H J 9 66 | 36 35 d 2H J 9 | 23 22 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(C(=O)NCC2CCCCO2)cc1)Nc1ccc2nccn2c1 | ir: 3 7 18 14 15 11 14 15 16 22 11 21 15 12 8 12 23 13 9 10 5 8 7 8 13 11 5 7 3 10 5 11 10 4 4 3 3 4 3 5 7 12 19 27 12 3 21 65 9 13 5 5 10 6 11 44 82 25 9 8 6 5 12 3 4 5 3 7 10 11 18 13 23 26 4 1 10 3 2 1 2 2 1 1 7 3 2 2 5 6 2 1 4 5 16 16 9 6 6 4 6 17 24 24 19 20 25 24 22 18 51 49 12 11 10 18 24 20 9 11 19 10 5 9 36 18 9 8 7 12 5 14 18 13 10 7 5 5 10 20 25 26 21 36 60 16 7 7 12 12 17 45 26 11 7 7 11 5 3 3 3 2 2 2 2 2 3 38 6 3 3 14 17 0 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 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 2 3 3 3 2 4 3 3 2 3 3 3 5 5 8 14 16 8 7 11 11 9 5 16 83 93 32 85 100 29 14 11 3 5 7 3 1 4 3 1 3 4 5 2 2 4 7 5 9 10 19 14 83 49 13 18 6 8 3 3 3 1 2 2 2 3 2 2 2 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 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 2; 1HNMR: 89 89 s 1H | 86 85 m 2H | 79 79 d 1H J 42 | 79 78 m 2H | 78 77 d 1H J 40 | 77 76 dd 1H J 13 90 | 76 76 d 1H J 89 | 75 75 m 2H | 71 71 t 1H J 63 | 41 40 tt 1H J 33 46 | 38 37 m 1H | 37 36 m 2H | 34 33 ddd 1H J 32 62 134 | 19 15 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1 | ir: 5 2 2 2 2 2 3 2 3 3 6 13 5 15 10 49 15 20 8 12 18 65 65 22 8 2 1 3 3 5 4 3 3 20 2 4 2 0 4 2 2 1 1 2 2 1 3 5 12 9 9 1 3 5 59 6 3 11 3 3 2 3 5 7 2 1 3 4 10 8 3 4 3 2 3 11 14 2 23 48 11 5 4 6 54 24 18 6 24 6 1 1 2 2 2 2 3 4 4 5 5 11 1 2 1 1 2 2 2 6 6 4 1 2 7 31 7 4 5 3 4 8 15 6 26 3 3 6 2 2 3 7 7 4 2 1 1 2 3 3 3 6 52 9 8 15 8 7 14 9 3 11 4 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 11 12 6 10 100 14 6 5 1 2 3 3 0 12 47 8 4 2 0 1 2 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 81 81 m 2H | 79 78 m 2H | 78 78 m 2H | 77 76 m 2H | 28 28 s 3H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1CC(N2CCCC2)CCc2ccccc21 | ir: 2 2 1 2 4 9 5 7 3 5 4 2 3 13 3 1 2 2 1 5 1 3 3 9 9 3 2 0 1 1 0 1 1 1 2 1 1 9 2 2 3 5 64 6 2 2 1 3 3 2 4 1 4 3 2 3 3 1 6 6 2 2 9 3 4 2 2 5 4 8 5 3 1 2 4 7 5 0 3 4 4 5 34 71 38 100 13 6 11 22 14 6 5 10 3 4 4 3 2 3 2 6 2 1 4 6 7 6 4 6 5 3 6 6 2 3 3 3 1 2 5 6 13 3 9 3 2 2 6 3 1 3 2 2 2 3 8 6 21 12 4 4 2 17 4 1 1 1 1 27 12 1 1 1 1 5 1 0 0 1 3 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 1 1 1 1 2 2 4 4 4 3 2 3 2 6 4 4 8 7 27 25 11 10 6 4 1 1 3 33 12 2 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 2H | 71 71 dd 1H J 18 82 | 71 70 ddt 1H J 9 20 80 | 48 47 m 1H | 34 33 d 1H J 60 | 30 29 m 1H | 29 28 m 2H | 28 27 m 2H | 27 26 m 2H | 21 19 m 2H | 19 18 ddd 1H J 71 83 132 | 18 17 m 2H | 17 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H](Cc1c[nH]c2cccc(CO)c12)C(=O)O | ir: 5 4 2 4 4 3 2 3 5 4 3 4 6 4 1 6 6 7 8 18 27 40 16 6 7 11 10 12 8 4 3 3 3 1 1 3 3 2 5 10 3 2 2 4 3 2 10 11 9 1 2 4 3 1 2 4 2 2 9 31 12 8 8 6 3 2 5 5 6 10 6 4 4 4 7 19 26 33 48 40 9 7 17 10 10 25 27 10 6 2 5 6 6 3 4 6 5 5 5 4 4 4 6 7 2 3 4 4 6 5 4 2 1 2 3 2 1 9 12 2 1 4 8 4 3 4 5 3 1 4 4 7 8 14 14 10 4 8 8 3 2 10 17 12 8 5 3 2 2 3 2 2 2 4 3 0 1 3 3 3 4 3 2 0 2 3 2 0 1 3 2 0 2 3 2 1 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 3 1 3 4 3 2 3 4 2 1 3 5 3 0 5 6 4 5 14 14 12 15 41 16 100 31 15 11 8 9 25 25 17 2 4 3 4 5 23 4 5 9 11 4 2 2 3 2 2 2 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 88 88 d 1H J 68 | 78 77 m 3H | 73 72 dd 1H J 14 81 | 72 71 t 1H J 80 | 71 70 m 2H | 49 49 dd 2H J 8 57 | 39 38 p 1H J 64 | 38 38 t 1H J 58 | 34 33 ddd 1H J 7 62 150 | 32 31 ddd 1H J 7 62 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCc2cc(OCCCCSc3ncccc3O)ccc2N1 | ir: 1 2 2 12 4 2 1 2 3 1 2 1 2 2 1 0 1 3 1 1 0 0 1 2 1 1 1 1 0 1 2 5 1 1 2 5 3 3 2 2 2 1 3 2 1 1 1 1 1 1 1 1 1 4 8 6 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 6 7 1 1 0 1 1 1 1 3 3 9 14 5 1 1 1 1 2 24 4 1 1 1 1 1 3 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 5 1 1 1 1 5 1 1 1 1 1 2 3 1 1 1 0 1 2 1 0 0 1 1 1 1 0 1 1 1 1 1 2 3 2 13 20 4 1 0 1 1 1 10 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 7 1 4 10 7 0 1 2 1 2 5 100 19 5 0 0 1 1 0 0 1 1 1 1 1 1 2 6 20 4 2 1 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 82 81 dd 1H J 21 36 | 82 81 s 1H | 74 73 d 1H J 88 | 70 70 dd 1H J 36 80 | 69 69 dd 1H J 22 79 | 68 68 dd 1H J 22 90 | 67 66 dt 1H J 9 20 | 40 40 m 2H | 32 31 m 2H | 29 28 ddt 2H J 8 59 77 | 28 27 m 2H | 19 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)N(CCCBr)c2ccccc2N1c1ccc(F)cc1Cl | ir: 1 1 4 5 2 2 2 1 4 3 3 28 2 3 4 2 2 2 12 2 9 4 2 2 6 1 2 2 1 1 2 2 1 2 2 3 1 2 3 1 3 11 79 8 3 4 5 1 1 1 2 2 6 23 8 3 2 5 3 1 2 2 8 3 3 38 20 3 5 5 2 2 3 6 63 4 11 11 2 23 9 4 5 7 7 7 16 8 26 16 4 2 2 2 1 2 8 3 2 2 1 1 3 6 2 8 8 2 1 1 1 1 2 16 4 6 2 3 3 4 2 2 3 3 2 2 1 2 2 1 1 1 3 1 1 1 2 1 9 10 7 36 4 1 3 13 14 3 7 100 5 18 20 2 2 4 1 2 1 2 1 3 1 2 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 3 1 4 4 2 1 2 5 5 1 9 14 21 40 69 29 9 5 2 0 3 3 2 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; 1HNMR: 75 74 dd 1H J 46 83 | 74 74 dd 1H J 15 75 | 74 73 ddd 2H J 14 77 171 | 73 72 m 2H | 72 71 ddd 1H J 21 82 103 | 40 40 t 2H J 64 | 35 34 t 2H J 47 | 21 21 tt 2H J 47 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)[C@@H]1CC=C(CN)CC1 | ir: 3 1 3 1 1 3 2 1 2 1 1 3 1 1 2 1 3 0 4 4 1 0 1 1 1 0 1 1 5 1 0 1 1 0 1 1 1 0 2 6 1 0 1 1 0 0 1 2 1 1 1 3 2 1 1 0 3 8 8 20 15 11 4 7 5 16 10 6 12 8 38 67 13 26 6 5 3 4 14 55 20 4 2 0 5 4 3 2 6 2 3 1 7 4 2 3 4 2 9 7 8 5 7 5 3 9 4 4 5 7 1 4 9 6 18 4 6 4 4 12 17 9 6 15 4 7 14 4 15 8 15 24 17 12 11 11 12 6 4 3 2 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 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 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 1 1 1 2 3 4 3 4 3 3 6 3 8 4 5 3 3 16 10 9 5 3 1 3 2 3 5 11 24 38 7 9 4 8 16 18 23 15 20 9 11 9 100 11 4 3 5 7 2 1 1 3 1 1 1 1 1 1 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; 1HNMR: 56 55 tdq 1H J 11 20 57 | 34 33 tq 2H J 13 68 | 27 27 t 2H J 66 | 24 23 m 1H | 22 21 dtt 1H J 10 58 152 | 21 20 dddt 1H J 10 60 89 143 | 20 19 dddt 1H J 10 58 88 163 | 18 17 m 1H | 18 17 s 1H | 16 15 m 2H | 12 12 dd 6H J 14 154 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](c1ccccc1)N1C[C@]2(C(=O)O)CC=CC[C@H]2C1=O | ir: 3 2 2 2 1 4 3 2 3 4 4 5 3 12 4 4 15 4 4 3 3 11 86 20 21 3 9 2 6 5 5 53 39 18 17 5 3 3 3 6 4 11 7 3 2 2 2 2 2 4 3 3 17 3 2 2 2 2 2 2 2 3 3 2 3 2 3 2 7 4 4 3 7 2 2 1 8 0 10 34 10 5 3 10 2 10 2 3 7 9 5 5 4 2 3 3 3 4 2 2 2 2 2 2 3 3 2 2 2 2 2 4 3 8 19 29 7 5 10 7 20 8 9 20 7 9 6 9 3 6 4 4 2 3 11 10 2 5 14 2 2 4 6 14 58 7 3 4 4 5 12 6 3 2 8 4 2 1 2 3 2 1 2 2 2 1 2 2 2 1 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 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 3 2 3 4 4 3 3 10 14 8 22 97 10 11 3 1 4 3 3 5 97 100 7 1 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; 1HNMR: 73 72 m 5H | 57 56 m 2H | 48 47 q 1H J 65 | 39 38 dd 1H J 18 121 | 37 37 d 1H J 121 | 30 29 ddt 1H J 17 37 66 | 25 24 m 2H | 23 22 m 2H | 15 15 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C(=O)c2ccc[nH]2)cc1 | ir: 3 3 7 5 3 2 2 2 3 1 2 3 11 6 2 1 1 1 1 4 3 4 1 1 1 1 1 2 3 2 2 9 14 35 32 9 36 30 12 3 1 2 2 1 1 2 3 1 1 1 1 1 1 1 3 4 8 18 12 3 2 1 1 1 1 1 1 1 1 1 5 2 1 3 3 5 3 6 2 3 2 2 2 11 1 1 1 4 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 3 10 7 19 3 5 3 4 3 5 5 57 18 2 3 1 1 1 1 1 2 1 1 2 2 0 1 6 13 100 77 6 12 4 5 12 6 6 5 1 1 2 1 0 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 30 30 27 17 9 10 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 6 10 10 15 20 10 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 d 1H J 66 | 81 80 m 2H | 79 78 m 2H | 72 71 ddd 1H J 16 35 64 | 70 70 dd 1H J 18 64 | 65 64 dd 1H J 37 64 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCCCC1c1cccc2ccc(Nc3ncccc3N)cc12 | ir: 1 1 4 2 0 1 1 5 2 3 2 1 3 2 1 3 3 4 5 2 7 6 6 4 1 1 2 1 0 1 1 0 1 1 1 1 2 3 2 8 6 3 2 4 6 1 1 0 1 0 1 2 3 1 1 2 6 5 3 1 4 4 3 4 1 1 1 1 3 3 1 0 1 1 1 1 1 1 1 0 1 2 2 2 1 1 1 3 4 1 1 2 1 1 1 1 2 1 3 3 3 1 2 1 1 1 1 3 11 2 1 2 2 1 1 1 1 0 0 1 1 2 2 1 1 1 1 1 1 0 0 1 2 1 1 2 1 3 1 1 1 0 0 1 1 2 1 5 10 15 1 1 2 14 16 9 5 5 2 3 11 8 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 2 3 2 1 8 9 8 2 1 1 1 1 0 0 0 0 0 1 1 0 0 1 22 17 2 1 2 1 3 9 10 5 8 9 6 100 6 3 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: 90 90 s 1H | 81 80 dd 1H J 21 47 | 78 78 m 2H | 75 75 dd 1H J 22 82 | 74 73 m 2H | 73 72 d 1H J 21 | 72 72 dd 1H J 21 80 | 70 70 dd 1H J 48 79 | 45 44 s 2H | 36 35 dddd 1H J 12 21 61 73 | 29 28 ddd 1H J 36 59 119 | 27 27 ddd 1H J 35 59 118 | 23 23 d 3H J 14 | 21 20 dddd 1H J 52 61 79 123 | 19 15 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCCOc1cccc(Cc2ccccc2)n1 | ir: 1 1 2 1 2 6 4 2 2 1 1 1 2 3 1 2 1 1 3 1 1 1 1 1 1 3 1 1 1 1 3 3 8 8 5 8 5 3 1 3 18 17 5 4 12 8 14 14 42 9 4 14 5 1 2 2 3 1 1 2 1 1 1 2 3 3 2 3 10 8 6 3 2 3 1 4 4 2 7 7 2 2 3 2 0 1 1 1 4 6 1 3 1 1 1 1 1 2 2 1 0 1 3 1 0 1 1 1 3 4 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 3 2 1 2 3 2 2 7 7 4 6 30 11 2 6 11 17 23 39 6 3 2 1 1 4 5 1 7 86 19 6 5 1 1 1 1 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 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 1 1 1 0 0 1 1 1 1 1 1 1 2 2 2 2 1 2 2 2 2 7 11 3 15 100 16 11 4 4 1 1 1 1 1 0 1 1 0 1 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 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 75 75 t 1H J 77 | 72 71 m 5H | 69 69 dq 1H J 10 75 | 68 67 dd 1H J 12 80 | 45 44 t 2H J 54 | 43 42 d 2H J 9 | 38 38 t 2H J 54 | 36 35 q 2H J 62 | 12 12 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)Oc1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1 | ir: 2 2 6 5 27 27 7 5 3 2 4 6 12 4 4 2 8 11 2 1 1 2 3 1 1 18 34 28 9 12 5 5 3 2 1 2 1 0 1 2 2 4 3 10 3 1 4 28 38 4 2 1 2 3 21 46 6 6 2 2 1 0 3 3 1 1 3 4 18 7 6 3 1 1 7 2 2 1 1 2 1 2 3 2 4 7 3 2 1 1 1 4 2 2 1 1 1 1 3 3 0 2 15 14 4 2 15 8 4 4 2 3 20 4 2 1 1 1 2 1 1 2 2 9 4 9 5 3 4 4 5 8 14 9 1 1 1 1 1 5 4 3 1 3 7 6 10 5 9 22 100 13 4 8 4 6 7 14 73 11 5 3 1 2 1 3 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 4 3 11 44 17 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 6 24 51 14 9 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; 1HNMR: 93 93 s 1H | 83 82 m 2H | 79 78 ddd 1H J 12 22 93 | 77 77 t 1H J 20 | 77 77 t 1H J 22 | 76 75 d 1H J 77 | 75 74 dd 1H J 22 77 | 74 73 dd 1H J 80 95 | 73 72 ddd 1H J 13 22 81 | 68 68 d 1H J 40 | 31 30 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCCl)Nc1nncs1 | ir: 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 5 1 1 2 1 7 1 1 4 2 2 2 1 1 1 2 5 1 1 2 2 3 2 5 8 26 13 19 2 3 2 5 2 1 2 3 3 2 1 2 2 1 1 1 1 1 1 1 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 1 1 1 5 9 3 1 1 1 2 2 2 3 1 2 2 2 2 3 4 2 5 2 2 2 12 2 2 1 1 1 1 1 1 2 2 1 1 2 3 3 5 8 16 1 1 5 32 4 9 100 4 6 3 0 1 3 5 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 1 1 1 2 3 3 2 2 1 1 1 2 1 1 1 1 1 2 2 2 1 1 3 1 2 6 2 4 2 3 15 7 61 16 5 7 11 2 6 5 9 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 s 1H | 82 82 t 1H J 47 | 37 36 t 2H J 21 | 36 36 dt 2H J 22 43 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn[nH]c1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | ir: 3 5 0 1 2 3 3 4 5 3 18 2 3 1 1 1 2 9 2 5 2 1 4 4 2 1 1 1 2 3 1 2 9 3 6 4 3 4 6 6 16 7 3 4 2 1 2 3 1 1 4 3 13 11 13 12 6 2 3 2 2 1 3 2 1 6 22 15 9 3 13 6 2 1 6 1 2 0 4 2 1 1 1 3 1 1 11 100 6 5 4 2 1 1 1 1 1 4 32 45 9 5 2 1 0 2 2 2 5 6 28 20 17 12 26 5 11 8 4 2 2 2 2 2 2 2 2 7 12 32 21 5 2 2 2 2 1 1 3 5 5 3 2 0 2 9 12 24 15 1 3 4 16 2 2 6 5 4 1 0 1 1 5 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 2 2 5 6 17 22 7 4 2 2 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 2 6 3 10 26 20 6 3 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 87 87 d 1H J 13 | 87 86 dd 1H J 14 47 | 80 80 d 2H J 22 | 79 79 t 1H J 23 | 75 75 d 1H J 46 | 74 74 d 1H J 9 | 33 33 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1ccc2c(=O)n(CCO)c(=O)c=2c1=O | ir: 11 6 3 7 5 5 2 4 3 3 3 3 4 3 3 4 3 4 2 3 5 4 8 6 3 2 2 2 2 2 2 2 2 2 3 2 3 2 2 3 3 4 13 11 13 13 25 100 46 8 5 5 7 3 17 7 10 6 37 20 4 1 2 5 5 0 4 3 2 0 3 10 7 8 3 3 2 1 2 3 3 3 4 4 5 5 8 21 13 30 52 47 19 3 9 8 10 2 3 4 4 2 3 2 1 2 4 6 2 2 2 3 5 6 4 2 1 2 4 5 38 21 10 5 1 6 10 3 0 2 4 20 2 5 45 3 10 3 3 1 1 2 3 1 27 22 2 2 2 14 8 4 3 2 11 75 9 1 61 0 2 3 3 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 2 2 2 2 1 1 2 2 2 2 2 3 2 2 3 4 2 2 3 2 2 2 2 8 3 3 4 7 15 33 7 5 5 28 23 5 5 5 4 3 2 2 3 2 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 81 80 d 1H J 84 | 69 69 d 1H J 86 | 42 42 t 2H J 35 | 40 39 t 1H J 56 | 38 37 dt 2H J 35 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C(=O)C(=O)N2c1ccccc1 | ir: 34 7 7 8 37 32 4 5 8 7 7 9 5 2 1 2 3 2 2 2 3 3 6 4 4 2 3 3 3 7 7 6 9 3 3 13 12 7 11 45 39 7 5 5 2 2 1 1 33 2 2 3 3 5 14 10 9 4 3 6 7 7 24 29 8 2 3 6 15 13 2 5 4 2 4 4 2 10 10 2 2 2 2 7 16 31 3 4 2 2 1 3 9 7 4 2 3 8 9 8 6 9 50 6 0 1 4 2 0 1 3 1 0 1 2 1 0 2 2 3 8 10 11 6 6 5 4 5 2 5 9 3 3 3 7 4 1 3 4 9 7 3 7 9 1 11 23 14 1 5 34 24 33 20 24 13 2 2 2 4 4 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 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 3 2 2 5 9 6 11 37 100 46 13 10 7 5 2 2 3 2 2 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 78 77 d 1H J 81 | 76 76 m 2H | 76 76 d 1H J 28 | 75 75 ddt 1H J 13 66 77 | 74 74 m 2H | 71 71 dd 1H J 27 81 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(C2CNS(=O)(=O)NC2)cc1C1=CCCCC1 | ir: 17 5 3 10 8 10 4 4 8 11 3 6 4 5 4 2 1 2 1 2 2 2 1 2 2 1 1 3 4 2 1 2 3 2 3 5 2 4 2 3 1 3 5 2 4 4 7 21 12 8 6 7 20 27 18 6 11 11 8 12 9 10 8 6 9 5 5 12 23 23 7 6 9 4 8 8 10 6 4 3 2 2 1 2 1 3 2 5 7 90 11 7 11 9 7 5 2 2 2 2 22 9 12 12 3 9 13 31 19 33 35 9 3 4 3 5 3 4 2 2 2 3 2 1 3 2 4 10 9 1 2 2 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 3 4 0 17 28 2 55 24 4 1 3 2 4 1 2 1 0 0 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 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 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 0 0 1 1 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 2 2 1 1 2 1 2 2 1 3 6 2 13 10 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 6 11 3 14 10 100 16 4 2 3 4 6 17 71 7 2 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0; 1HNMR: 71 70 dd 1H J 7 21 | 70 70 m 1H | 66 66 d 1H J 85 | 60 59 tq 1H J 9 46 | 51 50 t 2H J 62 | 48 48 s 2H | 35 34 ddd 2H J 43 62 144 | 32 31 m 3H | 26 26 ddq 2H J 10 57 66 | 22 21 m 2H | 18 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2ccccc2)c1 | ir: 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 5 19 4 3 1 1 1 1 1 1 1 5 100 4 2 1 0 2 25 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 2 8 5 2 6 6 6 1 2 2 4 6 5 1 1 1 1 1 1 1 1 1 4 4 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 3 3 2 1 1 1 1 1 2 10 6 0 1 16 26 4 6 7 5 2 1 1 1 2 3 3 3 3 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 4 16 53 16 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 1 1; 1HNMR: 76 76 m 2H | 75 74 m 3H | 74 73 m 2H | 74 73 m 1H | 72 72 dddd 1H J 6 13 21 69 | 20 19 d 2H J 6 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cnc2nc(Cl)nc(NC3CCCCC3)c21 | ir: 2 2 2 2 4 12 24 3 3 2 2 2 2 3 3 1 1 2 2 2 1 3 4 3 0 2 2 1 1 2 1 0 1 2 1 0 1 2 2 1 4 34 58 4 3 4 4 1 2 2 1 2 3 3 1 1 1 2 1 0 2 1 1 0 1 2 2 2 1 1 1 0 1 1 0 0 2 2 1 1 3 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 3 4 1 1 10 3 1 1 3 4 3 1 2 3 7 6 9 6 0 4 3 2 2 2 2 3 1 16 4 2 6 4 3 4 1 2 5 1 2 2 2 1 2 2 7 13 8 4 2 1 0 1 2 1 1 32 32 14 2 3 3 100 7 3 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 3 1 3 5 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 2 3 2 6 26 5 7 8 2 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 82 82 s 1H | 64 63 d 1H J 66 | 41 40 d 3H J 7 | 34 33 dp 1H J 51 68 | 19 18 dddd 2H J 51 59 84 135 | 17 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3C)c(C)nn12 | ir: 5 12 19 13 13 21 14 15 10 9 9 10 12 16 9 10 6 8 23 15 13 9 27 9 11 16 14 7 4 7 7 12 8 9 7 7 6 7 6 5 6 13 15 6 18 15 8 4 5 8 8 8 9 60 55 0 11 28 14 3 7 10 11 18 19 16 12 16 18 19 19 24 17 27 38 52 11 11 6 3 12 7 19 30 30 70 100 90 15 10 8 9 8 8 6 8 12 15 15 15 11 8 5 6 10 7 5 19 18 16 7 15 13 12 9 10 24 15 20 24 14 9 9 11 10 10 8 10 18 10 7 19 17 10 10 46 35 12 27 14 12 21 14 9 7 4 3 7 15 45 15 13 37 9 36 15 5 10 7 8 7 10 57 12 8 4 5 6 6 3 6 7 5 3 5 7 4 3 5 6 4 3 5 6 4 3 5 6 4 4 5 6 4 3 6 6 4 4 6 6 4 4 6 5 4 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 5 6 4 3 5 6 5 3 5 6 5 3 5 7 4 3 5 6 4 3 5 6 4 4 5 6 4 4 6 6 4 4 6 5 4 4 6 5 6 7 9 9 10 8 13 15 12 7 14 14 20 11 14 15 36 47 24 33 51 31 57 29 7 21 12 11 5 7 6 4 4 5 6 4 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 6 5 4 4 6 5 4 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 5 4 4 6 5 3 4 6 5 3 4 6 5 3 5 6; 1HNMR: 75 74 d 1H J 81 | 74 73 dd 1H J 21 81 | 73 72 m 1H | 61 61 q 1H J 11 | 39 38 t 4H J 59 | 25 25 s 2H | 24 24 d 3H J 11 | 24 24 s 3H | 16 15 qt 4H J 60 79 | 9 8 t 6H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1cccc(CBr)c1Cl | ir: 1 2 4 9 8 1 2 8 3 1 2 1 20 14 2 3 1 1 1 1 1 0 2 1 1 1 1 1 1 0 0 1 1 1 2 3 10 15 31 19 7 5 2 1 2 2 1 5 22 4 1 1 1 1 1 5 2 2 1 0 1 1 1 0 2 2 9 53 5 3 1 1 1 3 2 1 1 0 2 3 1 1 3 5 14 100 16 3 2 5 10 7 26 3 3 2 2 0 1 1 1 2 2 2 7 28 21 21 6 2 2 1 1 1 1 1 0 1 2 5 7 8 5 1 1 1 3 1 0 1 2 2 13 36 14 3 2 2 6 35 12 1 1 2 3 4 1 1 0 1 1 1 1 1 1 1 9 8 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 1 1 0 1 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 0 1 1 1 1 1 7 3 1 1 1 9 1 1 1 1 1 0 4 32 13 19 20 60 21 4 2 4 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 dd 1H J 16 81 | 74 73 m 2H | 45 45 d 2H J 8 | 33 33 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cc(N2CCN(Cc3cc(I)ccc3O)CC2)nc[nH]1 | ir: 1 2 5 4 1 2 0 1 1 0 7 1 0 2 1 2 1 2 3 6 43 8 2 4 3 3 2 3 3 3 3 3 5 13 5 4 7 9 1 2 1 1 1 1 1 1 1 1 1 3 9 4 3 10 1 2 2 1 1 3 1 1 2 1 1 3 1 1 1 0 0 1 1 4 1 1 1 2 6 0 3 1 2 19 3 3 2 8 2 2 3 14 7 1 2 2 1 1 1 2 3 2 1 1 6 3 1 1 0 0 0 0 2 1 1 0 0 1 1 1 1 1 1 2 1 1 0 1 0 2 0 1 2 2 2 2 2 2 0 0 0 1 16 2 1 5 1 1 1 4 2 15 38 3 4 3 11 26 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 3 3 3 5 8 13 3 7 10 12 2 2 5 100 5 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 dd 1H J 15 75 | 75 75 m 2H | 75 74 dd 1H J 21 81 | 67 66 d 1H J 81 | 49 49 d 1H J 15 | 37 37 d 2H J 10 | 36 36 m 4H | 27 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc(NC(=O)CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1 | ir: 7 10 2 2 2 3 5 2 1 3 6 15 22 4 3 2 5 4 3 7 20 13 5 2 4 4 4 14 9 7 13 6 15 28 42 22 11 23 24 10 3 3 6 3 5 2 3 3 5 12 7 36 8 4 12 28 36 79 17 2 3 2 1 0 1 3 2 3 10 15 17 5 3 5 9 4 2 1 2 1 2 2 6 12 45 6 2 3 5 7 4 7 3 2 2 4 5 20 11 33 4 13 6 13 49 16 15 14 4 2 2 1 3 2 1 4 4 5 7 6 10 5 6 7 10 4 9 15 7 4 2 2 2 1 0 2 2 1 1 2 7 9 19 16 17 12 21 24 13 8 19 10 35 46 72 6 4 4 2 2 2 2 2 3 2 2 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 4 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 3 4 1 1 2 2 2 2 1 2 1 3 4 6 5 9 20 44 84 25 12 8 3 6 3 3 2 2 2 1 1 1 2 2 1 4 4 2 8 9 14 63 100 71 26 10 3 4 1 2 1 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 0 0 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; 1HNMR: 96 95 s 1H | 94 94 s 1H | 78 78 d 1H J 73 | 75 74 m 4H | 72 71 dq 1H J 9 19 | 68 68 dd 1H J 21 74 | 41 40 m 4H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc2[nH]cc(CC3C=CCNC3)c2c1 | ir: 12 5 3 8 10 9 4 8 12 5 4 37 37 6 2 15 11 6 25 15 11 6 3 11 38 34 7 8 8 16 15 34 27 6 5 10 11 7 7 10 11 15 32 24 37 4 7 10 7 4 7 12 10 22 20 43 34 0 16 14 12 2 7 12 10 13 38 55 56 19 17 10 5 4 10 13 10 12 8 8 3 3 8 8 3 3 7 9 5 4 9 8 4 4 11 9 3 7 10 8 3 11 36 15 8 13 16 18 11 35 11 12 20 37 100 37 23 13 16 12 23 10 10 13 9 38 78 44 6 6 11 7 4 7 8 5 6 10 15 6 49 66 16 16 8 8 7 3 4 8 7 10 23 44 47 4 7 10 7 1 5 8 9 6 4 9 5 1 4 9 5 0 5 9 5 1 5 9 4 1 6 8 4 2 6 8 4 2 6 8 4 2 6 7 3 2 7 7 3 3 7 7 3 3 7 6 2 3 7 6 2 4 8 6 2 4 8 6 2 5 8 5 1 4 8 5 1 5 8 5 1 5 8 5 2 5 8 4 2 6 8 4 2 6 8 4 2 6 7 3 3 6 7 3 3 7 7 3 3 7 7 3 4 7 6 3 4 7 7 3 5 9 6 3 5 9 6 3 7 10 8 4 8 17 12 9 53 84 37 10 31 26 14 14 19 12 8 6 7 8 6 3 7 9 5 5 31 56 23 14 8 13 69 80 25 16 6 3 7 7 3 4 7 6 3 7 12 11 4 4 7 5 2 4 7 5 2 5 8 5 2 5 8 5 2 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 3 6 7 4 3 6 6 3 3 6 6 3 3 6 6 3 4 6 6 3 4 7 6 3 4 7 5 3 4 7 5 2 4 7 5 2 5 7 5 2; 1HNMR: 99 99 d 1H J 68 | 74 73 dd 1H J 47 72 | 73 72 dd 1H J 27 122 | 71 71 m 2H | 59 59 dddq 1H J 11 21 52 84 | 57 57 dtd 1H J 15 27 84 | 34 33 m 2H | 32 31 m 1H | 29 28 m 3H | 26 25 ddt 1H J 8 71 137 | 25 24 tt 1H J 46 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1ccc(N)c(Cl)c1 | ir: 8 5 10 7 1 7 7 5 3 1 2 2 2 1 2 4 3 1 1 6 8 4 1 1 2 0 0 1 1 0 0 1 1 1 1 2 2 2 2 11 18 6 2 2 1 1 1 1 1 1 1 1 1 1 2 3 1 0 1 1 0 1 1 1 1 0 1 2 2 1 1 1 1 0 1 2 4 2 2 1 1 1 1 1 1 0 0 1 1 1 2 1 2 0 1 1 0 0 1 5 6 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 2 1 1 0 0 1 3 2 4 2 1 0 1 1 0 0 0 1 0 0 1 0 1 4 5 2 7 5 9 4 1 0 1 5 3 2 2 3 10 12 16 4 1 1 1 2 4 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 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 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 1 1 0 1 1 0 1 1 1 1 1 3 1 1 4 6 2 1 1 1 0 0 1 0 0 1 0 0 1 1 1 0 1 8 24 2 1 0 4 6 4 2 2 1 4 50 100 3 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 2 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 79 79 d 1H J 22 | 77 77 dd 1H J 21 81 | 68 67 d 1H J 81 | 67 67 q 1H J 51 | 42 41 s 2H | 30 30 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cc(CN2CCCCC2)c(O)c(C(C)(C)C)c1 | ir: 3 4 3 7 3 1 1 1 4 1 8 1 1 1 1 2 1 1 1 1 1 2 4 2 1 3 2 1 3 6 3 7 11 11 6 13 23 15 5 33 34 17 10 5 5 7 6 2 2 1 2 2 2 3 1 2 1 2 13 7 2 2 5 9 8 8 4 10 10 6 4 3 3 3 1 1 1 1 2 12 18 5 15 4 8 12 15 18 22 5 3 4 6 15 9 30 41 10 3 6 6 4 15 100 6 4 7 6 35 12 11 5 3 4 5 3 3 2 2 6 4 3 4 1 2 1 1 1 4 8 4 4 5 3 4 4 9 1 1 1 3 12 19 5 5 2 1 0 4 15 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 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 1 1 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 1 1 2 3 1 1 3 3 2 1 1 1 1 1 10 33 22 5 6 11 29 35 68 51 6 11 6 3 3 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 0 0 0 0 0 0; 1HNMR: 73 72 d 1H J 20 | 71 70 dt 1H J 9 20 | 56 56 s 1H | 37 37 d 2H J 7 | 25 25 m 5H | 16 15 m 5H | 15 14 m 2H | 14 14 s 8H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@](C)(N)C(=O)Oc1ccc(CN(CC2CCC2)C(=O)c2cc(Cl)n[nH]2)c(F)c1 | ir: 3 2 1 8 0 2 2 3 1 4 4 5 5 10 4 3 2 3 2 1 1 1 2 2 2 1 1 1 1 1 2 1 1 3 2 2 3 2 2 2 16 100 31 16 17 6 10 5 6 4 4 9 5 6 14 9 21 17 13 13 13 8 5 4 3 9 4 23 17 10 16 10 7 12 7 7 14 2 6 5 18 27 2 1 1 2 2 5 5 4 9 5 14 10 12 7 10 4 4 4 4 8 5 2 6 7 8 4 9 3 2 2 7 3 3 3 4 4 6 6 10 10 4 20 12 14 16 9 6 11 13 18 62 56 71 11 4 14 5 2 3 2 3 2 5 41 7 9 16 12 16 4 2 7 2 1 1 1 1 2 3 2 4 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 2 1 1 1 2 2 4 2 4 6 2 2 4 5 11 7 8 13 39 12 16 7 3 1 3 1 1 3 3 2 3 5 22 26 21 2 2 1 6 15 98 51 16 7 14 87 12 6 1 2 2 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 ddt 1H J 9 48 99 | 70 69 dd 1H J 21 100 | 69 68 dd 1H J 21 120 | 67 67 s 1H | 46 45 dd 2H J 8 38 | 32 32 d 2H J 44 | 23 22 s 2H | 20 18 m 2H | 18 17 m 2H | 18 17 m 1H | 17 17 m 1H | 17 16 m 2H | 16 15 m 2H | 14 14 s 3H | 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. |
CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)C1 | ir: 7 5 3 8 14 5 5 7 15 21 72 12 2 4 4 2 1 1 2 1 5 7 8 2 1 1 4 4 3 2 3 6 8 60 17 4 6 4 12 34 100 46 17 11 2 4 2 1 2 2 2 1 1 2 2 9 5 8 15 2 2 2 3 2 6 1 2 3 10 8 3 2 1 1 1 1 1 4 1 1 1 1 0 0 1 2 1 4 5 33 29 8 9 4 4 2 1 2 9 2 2 1 1 2 4 3 3 2 3 11 24 6 2 10 8 10 16 2 3 3 4 5 1 9 5 3 13 6 4 13 16 10 24 12 2 2 1 1 1 5 9 9 20 70 21 68 19 4 4 5 13 67 4 6 5 1 1 1 1 0 0 1 1 2 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 0 0 0 1 1 0 1 1 1 2 2 3 1 2 3 3 2 2 1 5 2 4 11 24 11 24 25 15 18 35 25 10 4 2 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 15 46 14 10 3 3 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2H | 75 74 m 3H | 74 73 d 1H J 31 | 70 69 d 1H J 84 | 63 62 t 1H J 30 | 54 53 q 2H J 9 | 46 46 m 1H | 38 38 m 1H | 36 34 m 3H | 22 22 dddd 1H J 26 55 77 129 | 19 18 dddd 1H J 45 55 73 130 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1c(C(=O)Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)sc2nccnc12 | ir: 1 1 2 5 0 6 2 2 6 14 17 3 0 3 13 8 5 10 3 2 1 2 7 2 2 13 9 12 9 3 5 9 7 11 11 44 16 8 37 64 99 55 7 10 12 13 10 19 44 8 14 8 4 4 17 4 5 3 3 7 10 3 4 3 4 3 7 26 19 10 3 9 21 3 5 2 5 9 11 3 15 12 1 3 2 4 21 7 1 5 3 1 4 3 3 1 4 7 26 11 5 1 4 15 3 3 4 11 7 2 2 3 14 37 5 11 10 12 9 42 31 10 4 2 3 4 14 5 10 9 8 3 5 2 1 2 2 3 32 7 10 74 37 5 10 73 44 19 16 77 9 7 8 11 11 34 22 24 2 1 1 1 2 1 16 11 1 0 1 1 0 0 0 0 0 0 0 0 1 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 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 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 0 0 1 1 1 0 3 3 4 3 6 10 47 62 57 14 3 2 4 1 1 2 2 0 1 2 3 4 3 6 8 4 3 3 14 16 35 100 58 19 27 10 4 3 1 4 0 1 1 1 1 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 84 84 d 1H J 31 | 83 83 d 1H J 31 | 81 81 t 1H J 22 | 79 78 m 2H | 76 76 dd 1H J 22 81 | 75 75 ddd 1H J 13 22 77 | 75 74 t 1H J 77 | 73 73 dq 1H J 9 81 | 71 71 q 1H J 49 | 31 31 d 3H J 49 | 23 22 d 3H J 9 | 18 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(Oc2nsnc2Oc2ccc(C(C)(C)C)cc2)cc1 | ir: 4 3 5 4 3 2 2 2 2 1 1 3 3 2 2 5 6 6 2 2 2 1 2 1 2 1 2 2 1 1 1 3 2 1 1 2 2 0 1 1 1 1 1 1 1 1 4 4 2 1 2 3 8 22 21 35 8 5 2 5 5 17 7 8 2 2 6 2 2 10 5 5 2 1 2 1 1 1 2 1 1 1 2 1 2 2 5 4 9 16 19 8 3 2 1 2 1 1 4 3 1 1 2 1 2 12 3 2 0 1 2 2 2 13 4 1 0 1 3 2 6 12 29 7 2 2 3 1 2 5 5 5 6 5 4 2 1 2 1 1 1 3 2 1 1 2 2 1 6 30 28 15 3 12 7 4 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 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 2 2 6 7 11 13 31 100 18 9 7 5 2 1 2 3 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 73 m 5H | 70 69 m 5H | 13 13 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)c1cc(SC)nc(O[C@H](C)COC)n1 | ir: 1 1 2 1 1 1 1 1 1 1 1 2 4 3 4 1 3 2 2 2 5 4 10 3 6 5 4 2 1 3 1 4 3 18 22 100 25 26 4 2 2 5 2 2 1 2 2 1 2 4 2 2 1 4 2 1 2 1 4 1 2 3 1 4 17 17 6 6 6 2 2 1 2 1 2 1 4 1 3 2 1 2 2 1 1 1 1 0 1 1 0 0 1 1 0 1 4 1 1 0 1 0 0 1 1 1 1 3 2 1 1 12 9 6 6 9 7 2 3 5 5 9 4 4 3 2 3 1 5 7 3 1 2 1 0 1 2 2 29 28 86 60 23 85 44 48 29 5 2 8 2 1 1 2 2 0 2 1 3 6 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 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 1 0 1 1 1 1 2 1 2 1 2 3 2 3 4 2 10 10 10 5 5 2 0 1 0 0 0 0 1 1 1 1 1 1 2 2 3 4 6 3 5 7 11 40 11 15 8 3 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 t 1H J 47 | 74 74 s 1H | 49 48 qt 1H J 52 71 | 38 37 dd 1H J 51 114 | 35 34 dd 1H J 51 115 | 34 33 m 2H | 34 34 s 3H | 26 25 s 2H | 16 16 d 3H J 71 | 12 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)C1CCCCN1 | ir: 6 1 1 2 3 2 1 5 4 6 4 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 0 2 1 1 1 1 1 1 1 5 3 4 9 6 4 1 1 2 2 5 2 2 2 1 2 5 4 5 6 5 5 9 2 3 1 0 1 1 1 0 1 2 1 1 1 2 4 1 4 2 1 2 3 6 3 1 1 2 1 4 16 22 7 1 2 1 2 1 1 1 1 1 1 1 0 1 1 1 2 5 2 7 11 38 8 4 4 6 3 1 1 2 4 3 2 4 2 2 2 3 5 3 9 16 3 2 2 2 3 3 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 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 1 0 1 1 0 1 1 2 1 1 1 1 1 1 1 1 1 1 7 2 2 1 1 1 1 1 0 2 8 100 33 1 1 2 2 1 1 2 2 5 15 37 39 7 2 2 2 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 37 36 qt 1H J 49 62 | 30 29 m 1H | 29 29 m 1H | 28 28 tddt 1H J 16 33 49 64 | 27 27 m 2H | 18 14 m 7H | 12 11 dd 3H J 16 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC[C@@H](C)n1ccc2c(NC(=O)CC3(O)CCCCCC3)c(C)ccc2c1=O | ir: 2 3 2 3 2 6 3 4 5 3 3 11 9 5 14 16 13 7 5 10 11 15 12 3 6 6 5 2 5 6 18 16 9 5 11 3 7 4 10 3 4 3 3 9 4 4 22 40 4 6 3 4 9 2 5 4 3 3 3 2 3 4 2 2 3 2 7 5 6 2 3 3 3 5 3 2 3 4 6 10 7 5 3 2 2 3 2 2 2 2 2 3 2 3 7 4 6 4 3 10 3 10 6 8 8 11 4 5 5 4 7 8 5 3 3 3 4 8 4 8 7 19 15 28 9 11 10 7 3 3 2 3 3 3 3 5 4 2 2 6 19 4 2 5 19 12 8 20 7 1 18 77 1 6 4 0 7 4 3 0 1 3 2 1 1 3 2 0 2 2 2 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 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 2 2 2 2 3 2 3 2 3 5 7 4 5 3 3 4 5 4 9 5 7 19 8 10 10 53 100 33 7 3 3 3 2 2 2 2 2 2 2 2 3 4 4 9 36 21 8 2 3 2 3 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 94 s 1H | 77 77 d 1H J 84 | 76 75 dd 1H J 17 78 | 73 72 dq 1H J 10 86 | 70 69 d 1H J 79 | 45 44 dd 1H J 58 104 | 43 42 m 2H | 36 36 s 1H | 25 24 s 2H | 23 23 d 3H J 11 | 21 20 s 2H | 17 16 m 2H | 16 13 m 14H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](C)C(=O)N1CCCC1 | ir: 2 2 2 2 1 3 3 2 4 2 7 2 1 2 3 3 4 6 7 4 3 13 4 3 5 6 9 8 12 10 67 39 46 20 7 8 25 20 23 100 23 10 12 36 25 27 9 6 15 3 5 15 6 14 5 5 5 2 4 3 6 4 3 2 2 28 18 32 21 9 19 4 5 5 1 2 1 2 1 3 4 2 4 5 8 2 2 2 3 4 7 4 4 16 8 5 14 4 3 4 2 3 3 4 3 5 6 5 6 14 6 3 6 10 2 5 5 6 5 12 15 10 9 10 9 9 10 16 11 6 5 4 21 63 14 6 1 4 6 2 6 3 12 63 52 82 44 57 13 2 3 5 3 1 1 2 2 4 16 35 8 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 2 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 5 1 1 3 5 3 3 4 4 7 4 6 7 10 16 5 20 23 15 24 4 8 3 2 1 2 3 3 1 2 1 2 2 2 2 2 3 9 10 9 27 43 50 13 4 4 3 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 2H | 70 69 tt 1H J 22 121 | 69 69 dq 1H J 9 18 | 69 69 dq 1H J 9 19 | 44 43 m 2H | 37 36 m 2H | 35 34 m 4H | 18 17 m 4H | 14 13 d 3H J 58 | 13 12 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCc1ccc(C)c2c1CC=C2 | ir: 2 11 16 3 3 2 3 3 3 2 2 3 3 4 5 3 9 7 3 4 7 7 20 9 4 9 12 31 35 52 8 8 6 11 16 5 8 5 6 7 8 5 4 4 5 5 8 4 3 3 3 3 6 6 16 9 5 6 10 5 4 4 3 2 5 5 13 19 7 9 3 7 5 7 5 3 3 3 2 2 2 2 3 3 3 3 4 3 3 3 3 4 5 7 9 9 12 5 5 7 22 17 18 24 31 31 11 5 2 7 8 7 16 11 11 11 14 9 17 13 7 12 16 11 6 5 4 4 2 4 5 2 2 5 7 20 56 3 0 5 5 2 2 5 5 3 43 29 5 5 24 16 4 5 3 2 4 7 6 35 27 3 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 3 2 2 3 3 2 3 3 3 3 3 6 5 4 9 9 9 8 10 7 6 8 8 7 18 13 45 67 100 51 73 21 15 11 6 4 4 5 3 3 3 3 3 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 71 71 m 1H | 71 70 m 2H | 63 62 dt 1H J 47 81 | 44 43 dd 2H J 9 48 | 28 27 td 2H J 9 82 | 25 24 d 3H J 10 | 16 15 ddd 2H J 73 82 155 | 14 12 m 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-n2nc(C)c(C)c2C)ccc1O | ir: 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 9 2 1 1 1 1 1 1 1 1 2 3 1 2 1 2 2 3 1 2 1 1 1 2 8 10 13 1 2 2 1 1 1 1 1 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 3 3 1 1 1 2 2 2 2 2 2 2 2 1 2 1 1 1 3 5 6 4 2 1 1 1 1 2 1 1 2 1 1 2 2 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 4 6 4 3 1 0 2 3 0 100 2 0 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; 1HNMR: 74 74 m 2H | 72 72 s 1H | 69 68 d 1H J 89 | 24 23 s 3H | 22 22 s 3H | 21 21 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2ccc3c(c2)CN([C@@H]2CCNC2)C3=O)cc1 | ir: 3 2 3 5 9 3 8 5 2 2 2 3 5 10 20 2 6 10 29 15 6 4 5 2 1 2 3 3 27 13 5 10 2 4 10 17 14 13 4 13 28 21 9 3 3 3 3 4 6 7 3 7 4 7 23 11 8 8 8 9 12 9 25 20 8 14 6 6 6 15 12 7 2 2 5 5 1 1 2 2 1 1 2 3 9 5 3 4 3 3 5 5 2 1 2 5 1 2 4 3 0 9 5 5 4 5 4 12 13 10 13 12 7 26 44 40 16 12 5 11 10 17 11 14 21 14 10 6 3 5 3 4 9 5 49 7 2 3 100 8 4 2 2 62 6 2 3 32 3 3 11 47 12 2 45 6 2 2 2 1 6 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 1 1 2 1 1 2 4 3 1 1 2 3 2 2 4 15 13 13 72 48 19 4 4 2 2 2 2 2 1 1 2 2 1 4 3 6 23 85 28 12 11 2 1 2 2 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 m 3H | 77 77 dd 1H J 22 88 | 77 76 m 3H | 46 46 dd 1H J 8 133 | 45 45 dd 1H J 8 133 | 42 42 dtt 1H J 18 36 55 | 39 39 s 2H | 35 34 m 1H | 32 31 m 2H | 29 29 m 1H | 22 21 dtd 1H J 23 40 126 | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCCc1c[nH]c(-c2ccc(F)cc2)c1-c1ccncc1 | ir: 1 3 5 3 4 4 7 6 10 4 2 2 4 4 1 6 3 3 4 8 3 3 6 1 4 3 2 3 3 3 2 2 1 4 3 9 17 27 20 13 6 7 14 8 10 5 14 20 4 2 2 3 9 6 37 44 30 27 39 8 10 7 8 8 4 4 2 1 7 17 44 69 13 5 6 8 3 11 5 4 49 13 17 15 3 5 20 6 4 4 13 10 6 2 4 4 8 4 4 5 2 3 12 5 6 7 4 9 31 26 25 12 8 15 26 12 15 18 13 15 13 9 11 12 10 13 14 28 13 22 7 7 7 10 5 9 6 3 9 11 2 2 1 3 1 2 5 11 98 13 4 28 14 5 5 80 11 2 1 1 1 2 1 1 1 0 1 2 2 20 2 0 1 2 2 4 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 0 0 1 0 1 1 0 0 0 1 1 0 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 2 1 4 2 2 2 4 7 7 5 9 7 5 2 5 5 18 5 42 57 77 100 71 2 16 10 3 2 3 3 2 1 2 3 5 7 15 8 3 5 5 17 43 8 4 2 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 87 86 m 2H | 76 75 m 2H | 74 73 m 2H | 71 71 m 2H | 69 69 dt 1H J 8 70 | 29 29 td 2H J 9 74 | 29 28 tt 2H J 52 62 | 20 19 tt 2H J 53 74 | 12 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(Cl)c(Oc2ccc(Cl)c(Cl)c2)cc1F | ir: 2 2 2 4 3 3 4 3 3 2 1 2 4 2 7 8 13 6 8 6 15 58 30 11 5 9 5 2 1 2 2 1 1 2 3 2 2 3 2 1 1 2 2 2 2 2 2 1 1 2 2 1 2 6 37 7 2 3 2 1 1 2 2 2 2 3 19 44 18 12 9 5 2 2 3 3 4 3 19 2 3 2 3 2 3 9 4 4 2 2 2 2 11 3 1 1 2 3 2 1 2 2 1 2 2 2 2 9 2 3 2 2 2 1 2 2 5 2 2 2 2 1 1 2 2 1 1 8 2 1 1 2 2 2 4 3 3 13 1 2 2 0 12 1 1 2 2 9 3 2 3 5 31 11 2 1 2 2 2 1 6 12 4 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 2 15 56 25 4 2 2 3 2 2 3 100 28 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2; 1HNMR: 79 79 d 1H J 47 | 73 73 d 1H J 86 | 71 70 d 1H J 22 | 70 69 d 1H J 122 | 68 68 dd 1H J 22 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C=Cc2c(F)cccc2F)cc(OC)c1C(C)C | ir: 0 0 0 1 0 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 1 1 3 2 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 0 0 1 0 0 0 2 5 34 11 1 1 1 1 1 2 1 1 1 1 1 2 2 3 1 4 7 3 4 2 4 3 3 3 11 8 29 26 12 2 1 1 2 4 1 0 0 1 1 0 0 1 1 3 4 1 2 1 1 1 1 2 6 9 5 1 2 3 4 1 1 1 1 0 0 1 2 1 2 2 3 1 3 3 3 2 3 2 2 3 2 2 1 1 1 1 1 1 3 10 10 9 2 1 1 0 1 1 1 1 2 2 1 1 3 3 33 5 9 5 2 8 1 1 1 0 1 1 1 13 3 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 1 1 1 0 1 1 1 1 2 2 2 2 2 3 3 13 7 14 100 27 6 4 2 1 1 1 1 1 0 0 1 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dt 1H J 51 154 | 73 72 tt 1H J 51 78 | 71 70 m 2H | 70 69 d 1H J 154 | 67 67 s 2H | 39 38 s 5H | 34 33 hept 1H J 69 | 14 13 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(CCN2CCC(N3CCc4ccc(Br)cc43)CC2)c(F)c1 | ir: 6 3 10 13 3 3 8 11 2 4 2 2 1 1 2 1 12 12 22 8 2 2 5 1 1 1 3 1 1 2 5 7 4 4 3 14 2 3 6 1 2 3 3 2 3 1 4 1 4 6 2 3 6 38 58 16 5 5 4 5 5 1 6 4 8 100 96 72 37 21 4 3 2 3 2 3 17 23 15 9 35 52 18 3 6 10 7 24 31 27 16 44 17 14 13 30 8 7 5 8 4 4 1 6 2 7 4 4 3 2 8 3 4 14 5 4 3 2 2 5 9 7 6 7 4 10 3 15 18 8 4 2 2 7 3 3 5 8 4 1 1 4 23 25 7 2 2 2 3 24 31 22 79 11 3 3 2 1 1 3 15 24 4 1 1 1 1 1 1 0 1 1 1 0 1 3 2 1 2 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 0 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 2 2 6 7 4 6 6 2 3 3 7 12 8 24 34 33 72 92 40 10 12 3 2 2 2 1 1 1 3 1 2 1 0 1 1 0 1 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 0 0 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 1 0 1 1; 1HNMR: 72 71 dd 1H J 22 86 | 71 71 dtt 1H J 8 45 77 | 70 70 dt 1H J 9 84 | 69 69 d 1H J 21 | 69 68 m 2H | 40 40 p 1H J 55 | 37 36 m 2H | 30 29 m 4H | 29 28 dddt 2H J 9 35 42 54 | 28 28 m 2H | 25 25 ddd 2H J 49 77 119 | 21 20 ddt 2H J 52 77 115 | 18 17 ddt 2H J 52 77 116 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1 | ir: 2 1 3 5 7 6 4 13 12 11 17 11 7 10 4 1 2 6 15 3 3 5 8 6 23 13 8 7 9 8 5 12 8 5 13 38 17 17 9 8 4 9 4 5 3 3 3 10 10 1 1 3 6 8 43 61 9 7 3 3 4 2 2 1 4 7 9 4 2 2 3 2 3 3 4 4 4 2 2 1 1 1 1 1 1 2 10 2 2 2 2 1 2 1 3 3 3 2 2 1 1 2 5 8 6 5 6 34 9 8 5 6 1 3 3 4 2 4 4 10 6 12 6 16 1 19 19 9 10 15 5 4 10 3 2 2 4 4 3 3 1 2 9 6 14 19 64 100 56 23 16 30 17 3 1 3 4 9 2 3 1 1 1 1 1 1 2 1 0 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 4 4 2 3 3 2 1 2 4 3 8 13 1 7 24 17 13 4 4 2 2 2 1 1 2 2 2 2 1 1 1 2 2 2 3 7 21 14 35 54 32 20 13 9 9 6 3 2 3 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 87 d 1H J 83 | 81 80 d 1H J 84 | 77 77 d 1H J 84 | 75 75 t 1H J 60 | 67 67 d 1H J 82 | 63 62 t 1H J 48 | 37 36 q 2H J 50 | 36 35 m 2H | 34 33 s 2H | 33 33 dd 2H J 40 60 | 21 18 m 8H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ncc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1 | ir: 5 3 4 5 4 5 2 4 7 2 2 6 9 3 4 3 4 3 5 4 5 4 3 5 15 9 13 5 15 12 16 7 7 11 18 15 11 3 2 3 2 3 3 2 7 21 73 35 21 12 14 9 7 5 42 38 9 42 36 11 13 1 3 5 3 2 3 15 11 2 4 5 2 14 15 7 2 1 4 7 2 2 4 3 6 21 8 4 3 3 5 14 5 2 5 51 5 7 14 23 44 21 5 5 3 2 5 17 10 3 2 3 8 40 25 10 5 7 4 6 2 8 6 16 31 90 9 3 17 44 6 2 1 8 6 2 4 50 13 22 43 16 60 33 8 9 5 10 6 4 3 3 6 23 18 5 35 9 3 10 100 17 10 3 28 6 3 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 3 1 2 3 2 1 2 4 4 2 4 9 10 7 9 65 49 20 13 8 5 2 4 3 3 1 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 89 89 s 2H | 88 88 s 1H | 84 84 d 1H J 79 | 82 82 d 1H J 79 | 82 81 ddd 1H J 12 22 108 | 80 79 d 1H J 97 | 78 78 t 1H J 21 | 77 77 dd 1H J 69 106 | 75 75 ddd 1H J 11 22 70 | 68 67 d 1H J 95 | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O | ir: 7 4 4 3 12 14 5 6 2 6 4 7 3 6 11 1 2 1 2 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 2 2 2 2 7 4 3 2 0 3 1 1 2 1 0 2 6 3 2 1 1 2 1 1 1 1 1 1 1 2 2 2 2 5 1 2 2 1 1 2 3 2 2 3 7 1 5 5 8 8 18 91 100 69 30 5 1 4 2 0 1 3 2 0 1 1 1 1 3 3 2 2 4 2 2 1 2 2 1 1 2 3 2 0 2 1 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 0 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 2 3 5 2 5 5 1 3 3 2 4 5 7 12 33 77 15 12 6 6 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 0 0 1 1 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; 1HNMR: 45 45 d 1H J 62 | 45 44 dd 1H J 27 70 | 43 42 d 1H J 55 | 40 39 dd 1H J 22 114 | 39 38 dddd 1H J 25 49 62 72 | 38 36 m 3H | 35 34 d 1H J 59 | 28 27 dt 1H J 67 134 | 26 25 dt 1H J 67 134 | 16 15 m 2H | 14 13 dq 2H J 65 79 | 13 12 m 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC2(CCCCC2)n2c1c(C1=CCOCC1)cc(Nc1ccncn1)c2=O | ir: 0 0 1 1 1 2 5 1 1 4 6 3 1 2 2 2 1 4 4 3 1 1 1 1 0 1 0 1 2 5 2 3 9 9 4 9 13 5 2 1 7 7 3 1 19 11 5 3 2 3 1 2 1 1 1 0 2 1 1 1 4 1 5 0 1 2 1 0 2 5 4 6 8 5 7 3 2 1 0 0 0 1 0 1 1 0 1 0 1 1 0 0 1 0 1 1 20 1 0 0 1 1 1 0 1 1 1 2 3 2 4 2 1 3 3 7 2 5 5 11 5 4 1 2 6 2 2 2 18 5 2 5 3 1 3 5 2 6 6 3 1 1 0 2 4 2 1 2 7 2 9 6 1 1 5 2 4 18 2 3 100 12 2 1 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 1 1 0 1 1 2 7 1 3 3 1 4 6 4 2 1 0 1 0 0 0 0 1 0 1 1 1 0 2 2 2 1 9 27 79 12 3 1 2 2 0 0 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 t 1H J 15 | 86 86 dd 1H J 18 42 | 85 84 s 1H | 80 80 s 1H | 73 73 dd 1H J 15 42 | 69 69 s 1H | 59 58 tt 1H J 9 35 | 42 42 dt 2H J 9 35 | 37 36 t 2H J 50 | 29 29 m 1H | 28 28 m 1H | 20 19 ddd 2H J 50 75 136 | 18 16 m 4H | 16 15 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@H](CCSSCC[C@@H](N)C(=O)O)C(=O)O | ir: 2 4 2 1 2 3 1 1 2 3 3 6 4 6 8 6 4 5 10 18 29 80 97 26 22 7 4 2 2 2 2 2 2 2 1 1 1 2 2 1 2 1 2 1 1 2 1 2 2 4 5 4 7 6 3 3 1 3 5 4 3 4 5 2 4 11 8 14 21 54 24 12 4 0 4 25 100 43 30 22 14 14 23 12 11 14 8 6 6 3 2 1 2 2 1 1 3 3 2 2 2 1 0 5 3 2 1 5 9 3 4 3 5 3 2 3 0 8 3 4 4 6 10 6 6 2 6 6 13 13 13 28 15 19 14 17 10 5 1 5 3 4 9 49 13 10 6 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 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 0 1 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 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 4 5 2 2 2 2 4 3 3 4 3 1 1 1 1 1 1 1 2 2 5 11 64 14 12 15 23 32 31 23 5 6 6 5 94 87 8 3 2 2 1 1 1 1 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 1 1 1 1 0 1 1 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 98 98 s 2H | 62 62 d 4H J 62 | 38 37 tt 2H J 45 62 | 29 28 dt 2H J 50 135 | 28 27 dt 2H J 50 134 | 23 22 m 2H | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC(NC(=O)OC)C(F)F | ir: 24 13 16 10 7 9 11 4 3 8 7 5 4 9 5 3 3 6 6 6 6 17 30 16 9 17 37 72 75 75 55 19 9 12 8 1 5 9 5 0 1 6 5 1 2 7 4 2 2 7 5 0 4 8 16 3 3 6 3 1 5 17 8 9 22 16 6 3 8 9 12 13 17 17 13 7 13 9 15 8 14 8 4 3 5 4 1 1 6 5 5 5 6 4 2 2 5 4 1 4 7 6 2 7 12 7 11 9 19 18 7 18 12 5 2 6 9 7 6 20 12 24 17 16 14 9 3 12 8 4 2 4 7 5 2 8 11 15 14 12 7 5 6 17 65 46 20 11 28 40 24 10 4 1 2 5 5 1 3 5 5 1 3 5 3 1 2 5 3 0 2 5 2 0 3 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 4 4 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 5 2 0 2 5 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 5 2 1 3 4 1 1 3 4 1 1 4 4 1 2 4 3 1 2 4 3 2 2 5 4 2 4 7 8 3 7 6 5 5 24 11 20 12 15 13 12 5 5 9 8 13 8 11 13 6 6 8 3 1 3 5 2 1 4 5 3 2 6 10 29 52 100 41 9 4 9 6 3 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 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; 1HNMR: 59 59 d 1H J 35 | 58 57 m 3H | 52 51 ddt 1H J 13 24 161 | 51 50 m 1H | 41 39 m 1H | 37 37 s 3H | 26 24 m 1H | 24 23 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)OCC12CC3CC(CC(C3)C1)C2 | ir: 1 1 3 2 6 8 11 6 6 9 7 3 1 1 3 4 1 3 2 3 2 3 8 2 2 3 4 1 2 5 2 2 1 2 1 0 1 1 2 4 9 2 2 0 2 2 1 1 1 1 1 0 1 1 1 1 4 12 2 0 1 2 3 2 2 4 4 2 4 7 8 4 1 1 1 2 1 2 3 1 1 1 0 1 6 2 1 2 6 5 3 1 4 1 1 1 3 1 1 3 2 1 1 1 4 5 5 8 12 38 8 10 7 6 3 4 2 1 1 4 5 4 4 6 4 4 6 6 4 3 4 8 6 6 5 13 7 1 1 1 2 0 5 100 4 6 45 3 3 1 22 13 5 3 2 0 1 1 1 1 0 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 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 2 3 4 4 3 3 2 3 4 6 4 19 7 10 36 9 10 3 1 1 1 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 74 73 m 5H | 52 51 m 2H | 43 42 ddt 1H J 17 45 63 | 41 41 s 2H | 36 36 ddd 1H J 34 51 122 | 35 35 dddd 1H J 18 34 51 123 | 23 22 ddt 1H J 48 67 123 | 21 19 m 5H | 19 18 ddddt 1H J 17 35 51 68 137 | 18 17 dt 3H J 57 130 | 16 15 m 8H | 16 15 d 1H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@H]1Cc2ccccc2[C@H]1F | ir: 2 1 0 2 1 1 2 1 1 2 2 4 3 1 2 1 1 2 2 2 1 2 2 2 1 1 1 1 1 2 1 1 2 7 2 2 2 1 6 33 5 4 30 17 3 3 3 0 1 4 2 2 1 2 1 1 6 2 7 2 9 21 6 15 32 62 100 51 36 25 3 0 5 6 11 6 36 17 13 2 10 25 6 11 5 9 9 40 14 4 2 2 2 2 1 1 2 3 3 2 3 2 1 1 2 2 1 3 5 4 5 2 2 2 1 2 3 2 10 17 10 4 2 4 5 5 9 4 9 9 5 20 51 85 28 1 9 39 37 11 5 2 1 2 2 1 1 1 8 0 2 2 2 1 1 2 1 0 2 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 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 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 2 3 3 2 3 4 5 4 1 9 11 28 31 19 11 3 2 3 2 2 2 3 2 2 2 5 20 44 4 15 14 7 5 6 28 38 10 2 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4H | 57 56 dd 0H J 18 34 | 56 55 dd 0H J 18 34 | 35 34 m 1H | 31 31 ddt 1H J 22 42 152 | 29 28 ddd 1H J 25 59 151 | 20 19 dd 2H J 35 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CN(C)CCO)cc1 | ir: 8 7 13 8 5 12 3 12 14 3 3 3 6 5 2 2 2 1 5 2 5 2 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 5 4 1 1 4 4 2 2 3 2 3 3 2 7 9 4 8 19 7 5 3 1 1 1 2 2 5 5 2 5 10 6 14 10 2 1 2 2 3 2 1 1 4 13 8 8 11 36 20 23 22 8 8 8 6 9 7 7 20 13 3 5 7 2 8 2 1 1 1 1 0 0 1 1 1 0 1 1 1 1 1 2 1 0 1 2 2 8 5 5 2 4 3 3 4 7 4 2 1 0 1 1 0 0 1 1 1 1 2 1 21 12 5 3 10 6 5 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 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 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 2 2 1 2 2 1 1 2 5 4 1 12 27 6 7 4 2 4 3 8 100 21 2 1 1 1 1 0 1 0 1 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 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; 1HNMR: 72 72 m 4H | 43 42 m 1H | 37 36 m 4H | 28 28 t 2H J 58 | 24 23 s 2H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCN1CCCCC1)c1ccccc1 | ir: 5 1 1 2 6 2 1 1 1 1 1 1 1 4 0 1 1 1 1 2 1 7 13 5 2 1 1 1 1 2 3 43 8 6 2 2 2 1 1 11 12 8 3 3 1 0 1 1 1 3 2 3 1 0 3 3 7 8 1 0 1 1 2 1 1 1 1 4 4 1 6 1 3 5 2 1 2 1 3 13 31 2 2 2 1 9 11 1 1 1 1 2 1 1 2 2 1 2 2 2 2 2 4 2 1 1 2 2 2 3 4 5 9 4 3 4 2 1 2 4 3 3 3 3 3 4 2 4 7 4 2 7 12 6 15 2 2 2 2 3 4 17 33 8 12 29 6 2 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 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 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 4 2 1 1 2 1 1 4 5 15 4 12 100 23 10 3 3 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 m 2H | 76 75 m 1H | 75 75 m 2H | 30 29 t 2H J 87 | 26 26 t 2H J 64 | 26 25 m 4H | 19 18 tt 2H J 63 87 | 16 16 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cccc2c1sc1ncnn12 | ir: 7 7 4 6 5 9 10 6 6 6 5 5 4 4 4 4 4 4 4 5 4 4 4 5 4 4 3 4 4 3 3 4 4 3 4 4 4 3 3 5 5 3 4 6 10 7 66 76 100 16 6 0 4 7 4 2 4 6 6 4 6 5 4 3 4 5 4 5 10 8 4 5 6 4 4 5 7 6 5 4 5 4 4 4 13 13 9 5 4 4 5 6 6 4 4 4 4 4 4 4 4 4 3 4 4 4 7 21 11 27 5 6 4 4 4 4 4 4 3 4 4 4 4 4 4 7 8 4 4 4 4 5 4 4 4 4 5 6 16 37 10 4 4 5 7 11 7 4 4 4 4 3 4 4 37 37 48 4 4 5 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 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 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 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 4 4 4 4 4 4 4 3 4 4 7 7 8 11 11 43 36 9 5 6 5 4 4 4 4 4 4 4 4 4 3 3 4 4 4 4 4 4 3 3 4 4 3 3 4 4 3 3 4 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 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4; 1HNMR: 89 89 s 1H | 79 79 dd 1H J 12 67 | 76 75 td 1H J 51 69 | 73 72 ddd 1H J 11 69 102 | 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(Cc2cccc(Cl)c2Cl)CC1 | ir: 18 9 10 7 10 6 8 7 5 15 34 26 10 4 4 10 7 1 0 3 5 17 2 3 3 1 1 3 3 4 3 4 3 1 1 5 7 8 3 4 3 3 8 4 24 62 16 38 17 4 2 3 2 1 2 5 5 9 4 3 2 7 7 7 5 1 4 10 4 1 3 4 1 4 3 9 4 1 7 17 100 7 6 11 25 10 8 8 11 7 4 3 3 2 4 7 4 13 12 7 7 8 7 8 5 5 6 6 2 3 6 7 15 11 8 3 8 13 24 42 15 20 47 15 8 7 13 8 10 39 32 14 23 15 10 5 9 16 7 21 7 3 3 3 3 5 2 2 3 2 5 52 3 5 6 2 5 4 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 3 2 6 5 2 4 4 5 4 3 5 6 5 9 21 36 20 14 65 35 9 5 3 3 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 73 72 m 3H | 38 37 s 2H | 34 33 m 4H | 26 26 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)ON(C(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1S(C)(=O)=O | ir: 8 5 4 5 7 5 5 7 15 10 21 24 14 9 9 11 4 9 9 12 5 3 2 2 2 2 2 2 4 3 2 6 6 3 2 3 3 5 6 12 21 33 29 11 3 2 2 2 2 2 1 2 2 2 2 2 4 4 2 2 3 4 2 3 6 31 16 8 8 5 4 3 1 2 4 5 5 2 5 13 2 0 5 11 59 100 13 20 10 8 3 3 22 5 2 1 2 4 6 2 3 2 6 3 7 12 14 8 4 3 1 3 2 2 2 2 3 3 7 4 8 8 11 14 17 8 6 5 5 4 2 2 2 4 4 15 11 12 6 6 3 4 4 4 44 3 4 3 3 10 35 6 3 2 1 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 5 2 2 2 2 2 2 2 2 3 3 2 8 11 10 21 34 19 10 4 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 td 2H J 16 84 | 77 76 m 2H | 74 73 m 6H | 52 52 s 2H | 32 32 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@H]1CCCC[C@H]1O)c1cc(Br)c(OCC(F)(F)F)nc1C(F)(F)F | ir: 2 8 16 27 6 7 13 7 7 4 3 10 1 5 8 2 7 3 10 7 4 2 2 7 10 8 7 8 6 9 4 3 4 8 6 2 12 9 24 11 11 59 56 100 41 7 13 9 8 1 4 4 5 5 2 4 2 2 4 19 3 0 1 2 1 2 3 8 11 7 5 3 4 3 13 3 1 4 4 2 2 2 5 7 12 53 9 5 22 34 9 48 24 52 8 8 15 7 33 6 14 55 13 5 12 22 23 5 4 5 6 20 12 10 2 16 41 9 12 12 7 8 4 11 20 10 7 4 2 4 6 13 68 36 13 1 2 2 2 1 1 9 6 6 44 53 23 13 6 25 38 24 35 16 5 3 1 2 5 13 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 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 8 3 4 3 3 2 5 3 4 1 15 5 6 55 15 10 4 3 5 20 26 52 7 3 2 1 2 2 2 3 2 3 3 5 4 8 22 43 17 9 4 2 1 2 1 1 1 2 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; 1HNMR: 83 82 s 1H | 69 69 d 1H J 90 | 50 49 d 1H J 130 | 49 49 d 1H J 130 | 40 39 tt 1H J 36 59 | 39 38 m 1H | 30 29 d 1H J 57 | 20 19 dddd 1H J 33 64 90 136 | 18 15 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccc(NC(=O)C3CC3)cc2C(=O)c2cc(NC(=O)C3CC3)ccc21 | ir: 7 33 11 7 10 5 3 7 23 8 7 10 8 6 5 10 11 9 5 9 9 8 10 17 19 21 9 16 17 10 11 9 15 14 25 100 61 61 84 95 51 4 18 13 9 6 19 24 16 6 6 11 8 3 8 23 17 40 10 16 8 4 6 7 5 3 7 13 9 13 22 8 6 4 6 7 5 4 6 10 8 7 8 20 29 10 23 13 12 25 9 9 6 9 15 19 6 6 14 6 7 5 8 7 7 29 71 31 10 6 9 6 2 5 10 8 0 11 55 78 13 6 8 8 10 7 7 8 5 8 8 7 5 6 7 5 6 10 12 12 16 15 16 83 30 26 30 41 45 45 46 52 36 73 21 28 12 7 7 16 9 12 9 30 13 19 8 5 5 7 5 4 5 7 5 4 5 6 4 4 5 6 4 4 5 6 5 4 5 6 4 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 5 4 4 6 5 4 4 6 5 4 4 6 5 3 5 6 5 3 5 6 5 4 5 6 5 4 5 6 5 4 6 6 4 4 5 5 5 4 5 6 4 4 5 5 4 4 5 5 4 4 6 5 4 4 6 5 4 5 6 5 4 5 6 5 4 5 6 9 7 11 16 18 35 44 58 68 24 41 12 11 7 13 9 6 6 6 7 7 7 8 7 6 5 7 10 13 17 90 84 49 13 15 7 5 7 6 6 5 4 6 6 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 4 6 5 4 4 5 5 4 4 5 5 4 5 6 5 4; 1HNMR: 95 95 s 2H | 82 81 m 4H | 76 76 dd 2H J 23 83 | 24 23 p 2H J 55 | 12 11 m 4H | 10 9 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | ir: 5 7 9 5 17 5 16 15 13 5 11 8 13 6 16 9 12 25 23 6 6 6 4 1 6 2 3 3 5 2 2 3 1 8 1 2 2 2 3 1 3 8 100 19 4 4 2 3 1 6 4 1 2 7 6 12 33 5 4 3 4 3 2 2 1 2 1 0 2 3 13 2 2 4 3 1 3 4 5 2 1 2 1 1 1 6 3 1 1 2 1 1 2 1 2 2 4 4 1 3 3 3 2 2 2 2 2 5 4 4 4 4 8 12 3 4 3 6 10 7 10 8 12 15 11 4 2 3 7 5 4 3 2 2 1 3 6 11 10 8 2 6 11 3 3 9 32 34 37 36 36 15 17 3 3 18 4 0 1 2 1 2 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 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 2 3 3 1 3 3 1 0 3 4 3 3 14 5 27 34 38 4 4 4 3 1 2 2 1 1 2 1 1 1 1 1 3 1 1 3 4 17 10 87 21 8 17 3 6 4 4 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 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 75 m 2H | 74 73 td 1H J 13 72 | 73 72 m 3H | 71 70 m 2H | 55 54 d 2H J 9 | 50 50 d 1H J 62 | 41 40 q 2H J 65 | 40 39 dp 1H J 43 62 | 38 37 ddd 2H J 59 86 130 | 34 33 ddd 2H J 59 86 130 | 22 21 dddd 2H J 42 57 84 128 | 19 18 dddd 2H J 43 59 84 128 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCC(C)(C)c2cc(C(=O)Cc3ccc(Br)cc3)ccc21 | ir: 2 4 6 3 2 3 5 2 3 7 6 4 1 4 7 5 4 4 5 8 1 2 5 12 5 6 6 4 6 10 12 12 2 3 2 1 3 6 18 10 19 9 6 5 4 4 5 1 6 11 11 6 12 13 22 36 49 30 6 1 2 4 4 4 2 5 4 4 10 16 5 1 2 3 1 0 5 3 1 0 2 2 1 0 2 5 6 1 3 3 3 3 57 3 5 4 3 3 4 3 4 5 3 3 4 3 1 1 2 3 1 9 8 5 2 7 9 12 6 6 10 12 21 15 11 15 6 17 15 11 5 10 6 3 1 3 2 1 1 3 3 3 9 25 17 35 21 24 8 2 5 14 33 9 4 4 10 4 1 2 5 1 1 3 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 1 2 1 1 1 2 1 0 1 2 2 0 1 2 2 3 2 3 3 3 7 3 4 2 4 4 9 7 57 52 48 100 58 33 15 18 3 3 4 3 3 4 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 77 dd 1H J 22 75 | 77 77 d 1H J 21 | 75 75 m 2H | 73 73 m 3H | 43 42 d 2H J 9 | 20 19 m 4H | 13 13 d 12H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(OCc2conc2-c2ccc(F)cn2)nn1 | ir: 5 6 9 5 6 6 4 6 4 6 5 7 10 11 9 17 13 7 13 35 86 100 30 15 9 8 9 11 11 6 6 4 3 4 5 8 6 9 7 7 4 4 4 3 3 4 4 4 5 4 6 7 11 0 40 18 8 5 4 3 3 5 5 4 4 4 4 4 5 9 11 8 4 5 8 7 9 14 12 21 25 12 6 5 8 15 15 8 8 7 5 10 5 4 3 3 4 6 4 6 5 5 6 9 8 6 3 3 4 4 3 4 7 10 13 6 4 4 3 4 7 7 11 30 3 6 8 6 24 23 16 7 5 5 3 4 4 4 4 7 24 23 25 9 5 6 4 5 9 6 13 26 8 4 7 6 4 6 6 5 10 6 4 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 3 4 3 3 3 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 4 3 4 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 4 3 3 4 3 4 4 4 4 3 3 4 4 3 7 9 18 24 30 9 11 6 5 5 6 5 13 32 7 4 4 4 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 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 89 88 d 1H J 9 | 86 85 dd 1H J 19 141 | 82 82 d 1H J 82 | 78 78 dd 1H J 46 86 | 76 75 ddd 1H J 19 86 103 | 72 72 d 1H J 82 | 54 54 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NCCC(=O)O)c(C)c1 | ir: 5 2 4 3 4 5 9 4 7 3 5 18 5 12 9 7 5 7 9 21 32 18 35 11 37 7 4 3 6 13 4 3 5 3 3 2 3 3 10 14 9 7 16 16 8 9 14 40 24 26 12 7 3 3 4 1 2 3 3 2 5 5 3 1 2 3 4 6 9 3 7 2 2 4 2 10 18 12 62 35 9 6 4 2 3 3 4 3 4 4 5 2 2 4 6 6 4 18 11 4 4 4 1 6 14 18 14 9 5 3 4 8 30 11 7 4 2 4 2 6 12 6 11 7 6 3 4 3 6 3 3 2 4 13 8 7 12 3 5 4 9 5 16 45 18 16 27 8 14 11 33 19 4 14 78 12 94 17 3 19 5 0 2 4 3 1 1 2 2 4 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 3 4 2 2 4 2 4 4 6 2 1 2 4 5 7 8 11 10 37 36 2 4 3 2 2 3 3 20 14 6 2 2 4 2 2 5 7 3 1 8 21 35 65 100 28 14 4 2 1 2 3 2 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 t 1H J 52 | 84 83 s 1H | 82 82 m 1H | 79 78 m 1H | 78 77 m 1H | 76 75 ddd 1H J 15 68 83 | 75 75 d 1H J 21 | 74 74 ddd 1H J 15 69 82 | 68 68 s 2H | 36 35 q 2H J 56 | 26 25 t 2H J 57 | 23 22 s 3H | 22 22 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClC1CCOC1 | ir: 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 7 15 8 3 2 1 2 2 0 1 1 0 0 1 1 1 1 2 4 2 2 2 3 1 1 1 2 2 2 6 16 38 10 9 9 3 3 2 7 16 7 5 2 0 2 2 4 5 9 6 3 2 3 6 3 20 17 4 4 2 5 2 1 2 2 3 2 3 3 4 6 4 5 3 2 1 4 3 3 4 14 15 3 14 31 9 2 2 6 5 4 6 18 5 6 3 4 3 2 4 8 5 8 11 4 5 8 5 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 3 2 2 5 14 16 5 6 4 38 11 2 1 100 15 2 2 2 2 2 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 1 1 1 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 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: 42 41 m 1H | 40 40 m 1H | 39 38 ddd 1H J 15 33 114 | 38 37 m 2H | 24 24 dddd 1H J 16 35 50 128 | 22 21 dddd 1H J 14 33 49 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccccn1)c1ccc(CNC2CCCc3cccnc32)cc1 | ir: 8 1 5 4 1 2 2 1 3 2 2 2 1 0 1 1 0 1 1 6 9 5 3 4 5 4 4 2 2 10 3 6 8 14 42 12 4 9 11 45 22 55 45 55 23 1 15 13 8 17 5 11 4 6 14 22 19 16 15 8 13 10 22 2 1 4 2 1 4 7 9 5 3 1 3 8 6 1 3 4 4 3 6 2 3 5 2 3 2 5 5 5 7 9 2 2 1 3 1 6 2 2 4 2 4 9 15 16 37 11 6 4 6 8 4 12 23 6 3 5 11 4 3 5 8 3 2 2 2 6 7 20 7 12 5 27 57 9 4 34 3 3 4 61 6 4 29 49 7 9 15 43 39 11 43 12 11 4 87 3 4 2 2 3 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 1 0 1 1 1 2 1 1 1 2 2 2 1 6 6 13 22 53 35 9 6 4 1 1 1 2 0 1 0 1 2 2 2 2 2 3 14 100 21 6 11 14 65 12 4 1 2 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 s 1H | 86 86 dd 1H J 17 43 | 85 85 dd 1H J 20 48 | 84 83 dd 1H J 13 77 | 79 79 m 2H | 79 79 m 1H | 76 75 ddt 1H J 9 18 80 | 75 74 dp 2H J 9 80 | 72 72 m 2H | 46 45 dt 1H J 45 68 | 41 40 ddt 1H J 9 59 139 | 40 39 ddt 1H J 8 59 140 | 29 29 dt 1H J 59 70 | 29 27 m 2H | 22 21 m 1H | 21 19 m 1H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(/C=c2\sc3nc(-c4ccccc4C)cn3c2=O)cc(F)c1O | ir: 4 4 2 2 6 9 6 6 3 2 3 2 3 2 2 1 1 3 6 5 2 2 1 0 0 2 2 2 2 2 2 1 0 3 5 1 1 7 6 1 24 97 43 15 4 0 1 2 1 1 2 2 1 2 2 3 6 1 2 1 1 2 1 24 2 5 22 48 46 18 23 15 12 7 4 3 6 6 7 2 2 2 2 3 4 31 100 8 5 2 24 16 16 2 2 2 1 3 16 11 3 2 4 8 10 4 2 4 6 3 2 5 17 6 1 4 10 21 23 5 5 3 3 5 6 9 23 17 5 8 18 26 4 14 21 4 4 5 32 17 2 2 2 1 3 4 7 7 3 24 14 8 4 3 2 3 4 1 1 2 2 40 66 3 2 3 2 0 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 1 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 3 2 4 2 2 3 2 3 2 4 4 10 12 18 18 16 62 74 76 30 12 5 7 4 3 34 51 7 2 2 2 1 1 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 0 1 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 79 78 s 1H | 76 75 m 1H | 74 74 m 1H | 73 72 m 2H | 71 71 dd 1H J 21 122 | 69 69 d 1H J 21 | 63 62 d 1H J 35 | 39 38 s 3H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1csc(-c2ccncc2)c1)N1CCCCCC1 | ir: 9 4 0 8 8 4 10 11 12 9 8 14 15 6 2 10 6 6 2 13 7 2 2 6 7 4 2 11 10 8 4 11 17 3 8 24 32 43 43 36 16 34 10 12 11 5 8 14 16 5 9 10 6 2 6 5 4 1 6 7 3 3 7 10 20 5 5 8 4 10 10 15 13 17 25 10 3 5 7 7 9 29 13 18 24 9 6 7 3 5 9 7 3 4 8 6 2 4 6 5 2 4 6 4 2 4 5 4 3 9 27 11 22 32 16 6 7 16 27 23 42 30 32 19 7 8 8 5 3 7 8 7 7 6 12 11 11 7 7 3 3 6 6 4 5 17 24 32 29 12 5 4 6 21 72 87 8 12 7 13 100 19 5 1 3 6 3 0 2 6 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 4 5 2 1 4 5 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 3 1 3 5 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 5 1 3 5 4 1 5 6 6 5 4 6 6 7 13 60 25 18 23 24 30 11 6 7 3 1 4 5 2 1 4 5 2 1 4 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1; 1HNMR: 87 86 m 2H | 81 80 d 1H J 18 | 79 78 d 1H J 18 | 75 75 m 2H | 34 33 t 4H J 63 | 16 15 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C(=O)O)O1 | ir: 12 7 8 6 6 6 9 5 6 7 24 11 9 13 8 22 9 13 9 13 17 59 33 11 9 6 3 7 1 2 1 2 5 1 1 1 1 1 3 2 1 1 1 2 2 1 1 2 2 2 1 2 1 2 2 2 1 1 1 2 2 6 10 3 3 2 2 2 3 2 3 2 4 5 7 7 5 6 16 10 5 2 2 2 2 1 4 4 3 1 2 1 1 2 1 2 4 7 2 2 3 3 1 2 3 2 4 4 4 17 6 5 3 5 4 5 6 14 4 6 10 14 8 8 6 6 5 4 5 7 4 5 2 2 3 3 3 6 4 5 4 0 2 95 41 10 9 3 1 3 5 20 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 3 2 1 1 5 2 8 6 10 13 11 2 3 2 1 1 2 1 1 2 4 100 47 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 47 46 dt 1H J 24 51 | 46 46 dt 1H J 25 52 | 40 39 ddd 2H J 25 122 211 | 38 37 ddd 3H J 52 121 173 | 37 37 s 3H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cscc1NC(=O)C1CCN(c2nc3ccccc3[n+]([O-])n2)CC1 | ir: 7 2 2 1 0 1 1 2 1 1 2 7 29 9 5 6 1 1 1 1 1 1 2 2 1 1 6 3 1 1 1 2 1 1 4 4 1 1 2 1 2 2 2 20 3 3 4 1 3 5 5 8 21 66 42 6 5 6 8 0 31 48 20 6 4 4 5 2 4 2 6 1 1 1 1 15 7 1 3 1 1 1 1 2 5 3 3 1 1 2 3 2 1 2 3 2 1 5 2 3 2 2 2 3 2 4 1 2 7 14 11 3 5 5 18 34 9 5 4 5 8 4 8 4 5 1 1 2 5 5 31 17 11 2 2 1 8 34 5 2 1 5 61 4 6 39 7 13 62 1 1 3 2 20 37 13 40 10 100 1 1 1 1 82 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 3 2 2 6 6 4 17 15 16 18 22 6 4 2 2 1 1 1 1 1 1 2 1 1 1 2 3 2 2 5 11 43 20 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 95 94 s 1H | 82 82 d 1H J 18 | 78 78 d 1H J 16 | 39 39 s 2H | 38 37 dd 1H J 16 59 | 33 33 ddd 2H J 55 82 136 | 32 31 m 3H | 28 28 ddd 1H J 15 45 59 | 27 26 p 1H J 55 | 24 23 ddd 1H J 15 44 59 | 22 21 ddt 2H J 55 82 136 | 20 19 ddt 2H J 55 81 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N(N)C(=O)CN | ir: 30 13 1 6 5 4 1 3 4 3 7 8 12 3 4 1 2 1 1 3 2 1 0 1 1 1 1 2 1 3 8 14 7 1 1 2 1 1 1 1 1 1 2 8 2 1 1 2 1 2 1 2 2 4 15 20 4 8 3 8 4 23 21 2 2 23 30 14 7 13 32 32 12 16 38 45 15 11 5 3 4 4 3 5 6 2 3 2 3 1 1 2 0 1 2 3 2 1 5 2 1 3 3 2 2 2 2 2 0 2 5 6 9 3 2 1 1 3 4 6 6 6 3 2 4 3 11 11 30 18 13 23 5 6 48 38 12 12 4 4 3 3 2 1 2 2 4 28 4 2 1 1 1 36 22 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 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 1 1 1 1 2 3 1 1 1 2 2 3 2 3 3 2 1 4 17 2 2 2 3 1 2 2 1 1 2 2 5 2 2 4 3 10 11 34 49 13 6 3 4 100 59 2 2 3 2 1 1 1 2 2 1 2 2 3 3 2 2 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 47 46 t 2H J 71 | 40 39 s 2H | 37 37 t 2H J 71 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CSc1nnc(C(F)F)n1-c1ccc(CC)c2ccccc12 | ir: 7 8 7 6 8 8 7 7 6 5 6 4 5 3 3 4 4 4 5 11 7 5 7 6 6 6 4 4 4 5 9 4 4 4 5 6 6 7 8 3 5 5 5 7 100 0 5 10 5 4 7 7 12 10 12 5 10 8 10 6 4 3 4 17 6 3 3 5 5 6 8 14 16 9 18 15 6 8 4 4 3 5 4 4 5 3 4 5 5 3 4 3 3 5 9 4 4 5 10 5 2 3 5 4 5 14 8 5 5 5 8 8 13 10 9 9 11 9 10 9 11 17 5 12 6 5 6 5 8 5 7 9 6 6 8 7 6 10 5 5 8 5 6 4 18 6 5 4 6 12 31 9 4 3 3 3 3 4 4 3 3 4 6 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 3 4 4 4 3 4 6 8 3 4 5 5 3 6 14 27 19 13 42 28 13 6 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 83 82 m 1H | 80 80 m 1H | 75 74 m 2H | 74 73 td 1H J 13 78 | 73 72 dq 1H J 7 79 | 66 66 s 0H | 42 41 q 2H J 66 | 41 41 s 2H | 31 30 qd 2H J 9 73 | 14 14 t 3H J 73 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1cc(O)c2c(c1)Oc1cc(-c3ccccc3)ccc1CC2 | ir: 2 3 1 2 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 2 2 1 1 1 3 4 2 2 1 2 1 1 1 1 1 27 3 2 1 1 1 1 1 1 1 2 2 2 3 3 3 2 1 1 1 2 1 1 2 3 5 24 4 3 2 3 2 1 2 2 1 1 2 3 20 4 2 7 5 2 2 1 5 10 6 2 2 2 2 1 1 2 1 2 1 2 3 1 1 1 1 1 1 2 2 1 2 1 1 1 2 2 2 2 1 2 1 1 1 2 2 3 1 1 2 1 1 1 1 4 2 1 1 2 1 5 5 2 2 2 1 1 2 1 3 4 2 2 2 3 1 2 1 1 5 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 2 1 2 2 2 1 1 1 2 1 1 2 2 1 1 2 2 2 1 2 1 1 2 3 2 2 6 25 11 1 2 3 2 0 3 100 11 4 1 0 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 92 s 1H | 76 75 m 2H | 75 74 m 2H | 74 73 m 2H | 72 71 m 2H | 61 60 d 1H J 22 | 60 59 d 1H J 20 | 30 30 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1c[nH]c2ccccc12 | ir: 12 16 12 2 4 2 1 3 5 3 5 14 14 10 7 15 21 5 4 15 30 92 100 58 16 19 16 7 3 3 2 3 11 4 3 4 3 3 2 2 4 12 9 8 3 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 3 2 3 4 4 5 5 4 6 2 5 6 6 7 26 25 25 30 35 6 3 3 4 4 3 3 6 6 11 4 3 2 1 2 2 4 9 6 3 2 2 2 3 2 0 2 6 22 15 5 1 1 1 1 2 1 1 2 3 3 5 12 8 10 9 9 6 2 2 2 2 2 1 2 4 7 1 6 2 2 6 5 9 3 3 2 5 5 10 2 3 5 21 20 15 10 4 3 2 1 2 4 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 3 3 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 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 1 1 1 2 2 1 2 2 3 5 10 26 11 16 7 5 7 7 4 5 4 5 9 3 2 1 2 2 1 1 2 2 1 0 2 4 16 57 11 9 6 2 1 2 2 3 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 95 95 d 1H J 71 | 81 81 d 1H J 70 | 78 78 dd 1H J 11 81 | 75 75 m 1H | 73 73 ddd 1H J 13 72 83 | 70 69 ddd 1H J 9 71 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(-c2ccncc2O)nc2cc(C(F)(F)F)cnc21 | ir: 3 2 3 2 3 2 3 3 2 4 6 3 4 5 4 3 3 8 5 4 3 4 7 14 17 32 39 10 5 6 10 8 6 4 4 3 3 2 4 7 6 6 3 3 3 3 3 5 11 3 2 2 2 2 2 2 3 3 2 2 2 2 2 2 10 8 7 4 14 6 2 4 3 5 4 6 4 3 3 3 4 5 7 5 4 3 2 7 3 3 5 7 3 6 6 9 3 3 11 16 3 7 26 25 7 5 2 3 4 10 13 19 6 3 4 3 3 2 2 3 5 2 3 3 3 4 7 16 3 3 4 14 4 3 2 3 3 2 2 11 32 4 3 3 3 2 7 15 3 8 5 3 3 2 3 6 5 2 2 2 2 3 3 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 3 5 4 10 9 10 3 0 27 100 17 7 3 2 3 4 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 98 98 s 1H | 85 85 m 2H | 83 83 d 1H J 14 | 79 79 dq 1H J 10 20 | 78 78 d 1H J 45 | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1nn(-c2cc(C(F)(F)F)ccn2)cc1C(O)C1CCCCC1 | ir: 0 4 4 2 2 3 2 5 10 3 8 4 0 4 2 3 4 4 2 3 12 9 8 8 9 8 4 1 3 3 4 0 3 2 6 2 22 6 3 3 2 2 1 1 3 5 6 2 2 3 1 1 2 2 2 2 2 6 1 9 2 2 4 7 33 17 41 63 41 2 11 8 14 9 12 6 3 6 10 13 14 26 6 7 18 14 20 30 33 8 5 8 4 4 3 3 3 2 19 52 34 5 1 4 6 5 3 3 4 2 2 18 24 28 21 21 9 12 9 12 14 4 4 10 4 26 13 43 10 5 1 1 2 0 1 3 5 2 5 26 36 10 10 3 3 3 1 1 1 9 3 1 1 1 1 1 8 3 1 1 1 1 11 3 3 2 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 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 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 4 5 6 3 3 5 9 5 13 15 4 4 57 63 17 15 37 9 6 19 100 17 8 2 0 2 2 1 0 1 2 1 1 2 1 4 2 4 4 2 1 2 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 86 d 1H J 27 | 79 78 d 1H J 7 | 78 78 d 1H J 21 | 76 76 ddq 1H J 10 20 32 | 48 48 ddd 1H J 7 55 81 | 47 46 m 2H | 35 35 d 1H J 55 | 34 34 s 2H | 22 21 dp 1H J 61 81 | 18 17 m 2H | 16 15 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. |
OCC(O)CCN(Cc1ccccc1)Cc1ccccc1 | ir: 8 8 8 12 10 15 16 4 4 8 5 3 4 3 2 3 2 1 2 2 2 2 7 2 2 4 1 2 1 3 6 4 4 4 1 2 2 1 4 14 12 5 3 3 2 4 3 2 3 3 1 1 2 2 2 2 1 1 1 3 2 1 2 2 2 2 6 4 9 2 2 2 2 2 3 5 6 2 3 3 1 3 9 3 2 4 16 36 53 12 14 13 6 6 3 3 4 4 2 6 4 3 4 5 4 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 3 2 2 2 1 1 1 2 2 2 2 4 5 2 2 22 2 3 1 2 2 2 5 23 13 5 5 2 1 1 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 3 2 2 2 2 2 2 2 2 2 3 5 13 9 43 18 10 6 0 4 8 19 100 19 6 5 3 2 1 2 2 1 1 2 2 2 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 72 m 10H | 38 37 m 2H | 36 35 m 5H | 35 34 ddd 1H J 51 60 119 | 29 29 t 1H J 58 | 28 27 dt 1H J 86 122 | 27 26 dt 1H J 86 122 | 18 17 dtd 1H J 61 86 131 | 16 15 dtd 1H J 61 86 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1 | ir: 2 5 3 6 3 3 4 2 3 4 15 2 5 2 2 2 1 2 1 2 3 1 2 2 1 2 1 1 3 3 3 2 2 2 3 4 6 0 5 7 19 8 6 1 8 5 21 11 5 6 6 13 2 1 1 1 1 5 4 2 1 2 2 4 3 2 1 1 3 3 1 1 1 1 1 1 1 2 2 1 1 1 3 2 1 1 2 2 2 6 4 4 2 1 1 2 2 2 2 3 1 1 1 1 3 3 6 6 2 4 8 5 2 7 1 2 1 4 2 4 4 2 2 3 4 3 4 4 4 6 4 16 8 7 4 9 2 2 1 4 7 100 8 19 2 1 16 44 1 2 7 32 1 5 7 11 2 1 1 0 1 1 1 0 0 1 1 0 1 1 1 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 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 2 2 1 1 2 3 3 2 2 2 3 1 4 6 22 6 7 9 7 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 38 27 8 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0; 1HNMR: 99 98 s 2H | 74 73 m 6H | 49 48 m 2H | 46 45 m 1H | 44 44 ddt 1H J 19 35 53 | 38 37 m 2H | 36 35 m 3H | 22 21 m 1H | 21 20 m 2H | 20 19 m 1H | 19 17 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. |
Cc1ncccc1O | ir: 1 2 4 3 2 6 7 10 3 4 4 8 8 7 3 4 2 2 3 3 4 1 2 2 2 1 1 1 2 1 0 3 3 15 27 21 9 7 6 6 3 6 2 1 1 2 2 1 3 3 2 1 1 1 1 1 1 2 3 5 12 9 12 1 3 3 3 4 3 9 5 5 4 3 3 3 2 2 4 7 28 27 15 11 12 5 12 48 37 21 2 6 3 2 0 3 6 7 1 1 2 2 1 1 2 2 1 2 7 8 13 4 4 1 1 2 2 1 2 2 2 4 3 2 1 1 1 1 2 2 2 2 7 27 41 13 4 2 20 13 2 1 0 2 3 3 12 20 1 2 1 2 3 9 7 13 7 8 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 3 3 2 2 2 4 2 2 2 2 3 3 3 6 9 17 9 10 15 12 3 2 0 11 100 64 18 3 1 2 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 82 dd 1H J 23 39 | 81 81 s 1H | 70 69 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. |
CC(Cl)c1ncnc(Cl)c1I | ir: 3 2 2 3 3 2 2 3 3 4 7 13 2 3 4 5 6 6 3 3 3 3 3 5 4 3 3 3 3 2 2 3 3 2 2 4 4 27 28 24 22 47 19 7 5 3 3 2 3 3 3 2 2 4 4 4 3 3 3 2 3 3 3 3 3 4 3 4 3 3 3 5 4 4 3 3 3 3 2 2 3 3 2 2 2 3 3 3 5 13 3 3 3 9 9 6 4 6 3 9 5 3 4 6 8 3 3 3 3 3 2 3 3 3 2 3 7 4 6 4 3 3 3 3 6 52 3 4 4 4 3 3 2 3 3 2 2 3 3 1 0 100 34 9 17 6 2 5 5 2 2 3 3 2 3 20 4 3 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 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 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 4 2 2 3 3 3 4 3 3 3 4 10 4 6 8 3 3 2 3 3 3 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 89 89 s 1H | 50 49 q 1H J 59 | 21 20 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ccc2[nH]c3c(c2c1)CNCC3 | ir: 4 6 5 5 5 5 16 12 5 6 6 5 5 5 6 5 5 7 8 7 7 6 6 5 5 6 33 53 7 6 8 9 6 6 8 8 7 6 5 5 5 5 5 5 6 9 8 8 6 5 5 9 25 12 33 21 7 13 20 4 6 13 3 60 42 0 6 13 13 13 7 6 5 16 5 5 6 8 9 6 5 5 5 5 5 5 5 5 4 7 12 8 7 7 8 5 7 11 8 12 13 7 5 6 6 7 6 7 20 15 58 19 5 9 14 39 32 7 10 11 7 6 7 6 8 8 6 7 9 21 11 5 5 6 6 6 6 5 5 6 9 7 5 5 5 11 8 8 7 7 6 4 6 10 14 40 7 3 5 7 6 4 9 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 6 5 5 5 7 7 6 6 6 6 5 6 8 5 10 24 12 18 12 13 8 8 6 5 6 6 6 5 5 6 6 6 8 7 6 9 88 100 19 15 6 5 25 22 13 12 7 7 6 6 6 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 94 94 s 1H | 73 73 d 1H J 25 | 73 72 d 1H J 72 | 70 70 dd 1H J 26 73 | 39 39 d 2H J 44 | 32 31 m 2H | 28 28 m 2H | 27 27 p 1H J 42 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1C(=O)N(c2cccc(C#N)c2)c2cnc(Cl)nc2N1CC1CCC1 | ir: 4 5 2 3 5 4 4 5 3 6 5 7 9 2 4 4 6 9 3 4 2 2 2 3 5 2 2 3 3 3 10 5 7 10 11 69 15 8 33 24 40 12 4 5 3 5 3 6 17 2 4 5 3 2 2 4 3 2 3 4 4 4 4 2 5 3 2 4 7 4 4 3 3 11 4 6 7 3 4 3 4 2 4 3 5 7 7 6 4 5 6 5 3 2 5 2 3 7 12 5 8 9 4 4 3 3 3 2 3 6 3 3 2 3 6 9 4 7 5 3 5 3 4 3 2 8 13 6 4 23 4 8 5 7 100 5 2 6 6 8 31 7 40 4 4 3 4 5 18 8 5 0 52 4 4 2 2 4 3 4 15 22 3 0 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 10 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 3 3 2 1 2 3 3 4 7 5 5 4 3 7 9 33 6 63 9 8 4 2 2 2 2 2 3 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 82 82 s 1H | 79 78 t 1H J 18 | 76 75 dt 1H J 21 53 | 75 75 m 2H | 45 44 q 1H J 80 | 40 40 d 2H J 57 | 21 20 dt 1H J 55 109 | 19 17 m 4H | 16 15 m 2H | 14 14 d 3H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1ccc(O)cc1Cl | ir: 1 1 1 1 1 1 1 2 3 9 5 3 3 3 2 2 0 2 5 10 11 38 21 7 3 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 4 2 2 1 1 1 1 1 2 8 4 0 1 1 1 0 1 1 1 9 13 5 2 0 1 1 0 0 1 2 3 8 10 8 16 3 3 4 1 3 4 10 2 1 2 1 3 1 1 2 1 7 1 5 4 1 1 1 0 0 1 2 2 1 1 1 1 1 1 1 0 1 1 1 2 2 1 1 1 2 2 1 1 2 2 1 0 1 1 1 0 1 1 1 2 8 9 14 4 5 1 1 2 14 3 0 13 4 1 1 1 1 1 0 8 10 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 2 4 11 5 2 1 1 1 2 4 35 82 100 10 2 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 71 70 dt 1H J 9 88 | 69 68 m 2H | 67 66 dd 1H J 22 88 | 37 36 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C1=C(C)CC2CCC1N2 | ir: 4 2 0 2 4 5 3 4 3 1 0 3 6 4 5 8 13 3 7 11 5 1 1 2 3 7 2 2 2 1 1 3 3 1 4 6 4 2 1 3 12 17 3 4 2 3 6 3 4 1 2 5 9 0 3 3 6 2 5 36 3 6 6 4 4 1 81 22 22 6 7 10 2 51 7 2 6 56 13 3 2 2 2 4 7 1 3 4 2 2 11 7 2 2 3 1 3 9 11 4 16 3 4 3 4 8 3 18 15 20 44 42 22 14 15 56 24 9 8 11 9 11 14 8 12 5 4 3 3 2 5 2 1 2 3 9 2 2 2 1 1 3 2 1 2 4 25 43 2 3 2 7 5 2 2 1 2 2 1 1 1 2 2 1 1 2 2 1 1 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 2 3 5 5 3 2 5 6 4 2 4 4 5 12 25 20 8 3 2 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 4 100 7 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 37 37 dtp 1H J 9 29 49 | 34 33 dp 1H J 35 58 | 32 32 m 1H | 25 24 ddd 1H J 11 38 154 | 23 22 s 2H | 22 21 ddd 1H J 9 37 152 | 20 19 d 3H J 11 | 19 18 m 2H | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(OCC)C(=O)OC | ir: 7 3 2 2 3 3 4 6 9 24 16 10 10 10 19 21 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 2 3 10 21 5 3 1 2 2 3 3 3 4 28 16 8 2 2 2 3 6 14 6 35 0 2 5 15 22 37 6 7 4 4 3 16 11 24 48 14 100 71 52 16 4 3 2 2 2 1 1 1 2 1 1 2 3 2 1 2 1 0 1 2 2 13 22 2 1 1 1 1 1 1 2 2 2 3 4 3 3 4 3 1 2 1 1 2 1 2 2 10 3 1 1 1 1 1 1 1 0 11 5 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 1 3 3 2 4 7 13 10 3 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 42 41 dq 4H J 71 86 | 39 39 s 2H | 14 13 td 6H J 7 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cc(I)cc(I)c1I | ir: 2 1 3 2 2 1 1 1 2 1 2 2 1 2 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 2 2 1 1 1 0 1 1 1 1 2 1 4 2 3 1 1 0 1 1 1 1 1 1 1 0 1 2 2 1 5 4 3 18 24 38 21 12 20 15 4 2 2 1 1 1 1 2 1 2 2 1 1 1 1 0 1 0 1 0 0 0 1 1 6 1 2 1 1 1 1 1 1 1 3 4 2 2 1 0 0 1 1 0 0 0 0 0 0 2 1 0 0 0 0 0 0 1 1 1 1 1 1 1 4 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 2 2 2 2 2 2 2 3 4 4 2 2 3 3 2 3 5 2 1 4 3 4 0 8 6 12 15 14 7 6 9 13 20 44 90 100 21 10 16 5 2 3 5 3 4 4 5 2 2 4 4 2 1 2 2 2 2 2 3 1 5 3 3 1 2 2 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 d 1H J 22 | 76 75 dt 1H J 9 19 | 48 47 dd 2H J 7 55 | 32 31 t 1H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CN(C(=O)OC(C)(C)C)CC(=O)CO1 | ir: 4 10 5 3 6 3 4 10 9 10 14 16 19 5 7 14 44 29 5 9 7 12 5 2 3 1 1 3 7 3 2 3 2 1 1 1 1 0 11 15 2 2 1 2 2 4 4 5 2 2 1 2 5 7 4 3 3 3 2 2 5 5 5 3 1 1 2 5 3 1 1 3 3 8 1 1 3 3 4 3 2 1 1 1 1 5 4 2 1 1 1 1 1 1 1 2 2 4 2 2 3 2 3 4 4 6 3 1 1 1 1 2 1 2 3 3 3 9 18 37 12 34 21 50 50 6 5 12 6 10 9 8 5 2 2 3 4 3 1 1 2 1 2 25 100 19 10 5 2 2 10 20 5 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 2 3 2 3 2 5 5 3 3 2 3 4 5 5 22 13 11 5 3 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 43 42 d 1H J 145 | 41 41 d 1H J 20 | 41 41 s 1H | 41 40 m 3H | 38 37 dd 1H J 46 123 | 35 35 dd 1H J 44 123 | 15 14 s 8H | 13 12 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Cl)C(=O)N(Cc1ccccc1)[C@H](CO)CCO | ir: 2 2 3 1 2 1 3 3 6 4 0 3 4 3 5 3 3 10 2 5 3 3 5 6 3 4 3 2 5 3 5 7 5 3 2 3 5 11 15 16 9 1 2 6 3 7 2 4 2 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 0 2 3 2 4 2 4 6 2 2 1 1 2 3 3 1 1 2 1 1 4 7 7 11 22 37 6 5 11 10 6 10 8 7 8 7 2 6 1 4 2 2 2 2 1 2 1 1 1 2 2 2 2 4 2 1 3 5 4 1 1 2 1 2 1 2 3 3 2 6 7 7 4 4 2 1 2 4 8 6 10 7 8 2 2 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 1 1 1 1 1 1 2 1 2 4 1 4 2 4 2 2 3 3 6 4 13 5 9 36 13 8 5 21 46 39 13 100 15 8 6 3 4 2 2 2 4 1 2 1 1 1 2 1 1 1 2 2 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 72 m 3H | 73 73 s 2H | 48 47 m 1H | 45 44 q 1H J 66 | 42 41 m 1H | 40 39 t 1H J 61 | 39 38 ddd 1H J 50 60 110 | 38 35 m 4H | 28 27 t 1H J 60 | 20 19 ddt 1H J 57 77 134 | 18 17 ddt 1H J 58 78 135 | 17 16 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)N1C(=O)Cc2cc(F)c(Cl)cc21 | ir: 1 3 5 8 3 3 4 3 2 3 5 6 14 71 19 25 4 3 3 4 5 4 9 4 5 7 7 16 11 3 5 16 8 12 9 4 3 3 4 3 3 3 3 4 3 9 13 76 16 5 4 3 4 3 4 3 3 4 4 3 3 3 3 2 3 4 10 5 78 49 5 5 3 2 3 4 3 2 3 7 23 5 2 2 3 4 3 2 3 4 15 3 3 3 3 9 4 6 4 3 3 3 3 3 5 4 3 2 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 4 7 4 3 5 2 2 4 10 3 3 3 3 3 5 3 3 2 3 3 16 2 3 3 3 6 1 6 7 15 7 6 5 0 32 41 7 6 13 5 3 5 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 3 3 2 3 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 2 3 2 2 2 2 2 2 2 3 3 3 2 2 2 2 3 3 3 3 2 2 3 4 6 3 3 3 3 2 2 3 4 4 5 4 12 12 3 3 3 3 2 2 3 3 3 3 3 2 2 3 4 10 24 2 2 3 3 2 5 4 3 3 3 3 13 100 19 3 2 2 2 3 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 3 2 3 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 78 78 d 1H J 44 | 73 72 dt 1H J 9 122 | 70 69 s 2H | 38 38 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2c(O)c(O)c(CN3CCCCC3)c(=O)n2CCN1Cc1ccc(F)cc1 | ir: 4 3 3 5 3 3 4 5 6 4 4 7 8 12 9 8 11 6 4 4 3 3 3 3 3 3 4 8 3 3 3 2 3 3 2 4 11 7 6 7 15 5 14 5 5 5 18 25 19 19 9 23 6 2 8 15 12 3 4 4 3 2 4 4 4 4 4 3 4 3 3 3 3 2 3 3 3 4 4 4 6 11 4 4 4 5 5 6 18 9 8 5 6 3 5 5 8 7 7 6 10 14 10 6 4 3 3 3 3 3 3 8 16 10 7 6 3 4 4 7 3 4 3 4 3 5 3 4 5 3 3 4 5 3 3 5 7 18 7 10 4 3 6 7 4 3 3 16 11 4 2 10 38 6 3 2 9 3 2 2 2 7 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 3 3 3 2 3 3 3 6 7 8 11 13 10 10 42 19 4 10 5 100 7 0 3 4 2 2 3 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 | 73 73 ddt 2H J 9 34 80 | 71 70 m 2H | 46 46 t 2H J 9 | 41 41 m 2H | 38 37 s 2H | 37 36 m 2H | 27 27 m 4H | 17 16 dtd 4H J 35 50 61 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(N)ccc1-c1cnn(C(=O)OC(C)(C)C)c1 | ir: 5 10 8 11 4 3 4 3 4 2 4 4 5 5 5 3 7 14 24 19 22 19 12 3 2 2 1 2 2 1 3 3 2 1 1 3 2 1 2 3 2 1 6 6 2 1 1 2 1 0 1 3 3 1 2 3 2 4 9 3 11 5 29 6 5 9 3 3 2 0 3 9 7 11 31 8 2 2 2 6 4 1 2 1 0 1 2 3 8 7 4 3 1 1 2 5 2 4 10 3 2 3 2 7 11 1 2 1 1 3 2 1 0 5 5 3 1 4 31 23 4 7 5 3 2 38 31 26 15 11 9 12 3 2 2 1 1 1 1 1 2 9 13 4 3 5 9 8 11 16 21 72 100 18 5 7 12 9 11 42 62 0 3 2 2 1 2 3 11 7 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 2 1 3 3 3 0 1 2 2 1 3 4 2 5 7 18 74 44 7 9 18 31 25 4 2 1 1 2 1 1 1 1 1 0 1 2 1 28 25 1 1 1 1 1 1 1 1 1 3 82 87 2 2 2 3 1 2 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 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 89 89 s 1H | 79 79 s 1H | 75 74 d 1H J 83 | 66 66 dd 1H J 22 82 | 65 65 d 1H J 22 | 45 45 s 2H | 39 39 s 3H | 16 15 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2sccc2c1F | ir: 5 4 3 4 5 4 2 4 5 3 1 38 10 4 5 4 4 6 5 4 6 4 4 4 4 4 5 10 11 19 14 35 5 5 4 4 5 4 4 7 5 4 4 4 4 4 4 4 4 4 4 4 13 43 86 10 4 2 4 6 4 3 4 5 4 4 7 5 10 5 6 5 6 10 6 5 4 3 4 4 4 3 4 5 5 8 4 4 5 65 8 7 2 3 5 5 3 3 14 46 6 5 7 5 4 4 4 4 3 4 4 4 4 4 4 5 4 4 4 4 4 5 8 24 21 8 4 11 8 5 3 22 15 4 3 4 5 2 0 100 5 13 10 2 3 6 5 2 3 5 20 19 6 5 4 4 3 5 6 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 5 4 4 5 6 6 3 4 5 5 3 4 5 4 5 14 14 22 2 81 53 45 64 35 5 8 9 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 77 76 t 1H J 50 | 75 75 d 1H J 51 | 74 74 d 1H J 88 | 72 72 ddq 1H J 9 47 86 | 23 23 dd 3H J 11 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(C(=O)c2ccccc2)c(N)cc1OC | ir: 2 2 2 2 1 2 3 2 3 3 4 5 3 10 4 4 8 12 5 10 12 4 3 5 3 5 5 3 3 4 2 2 3 5 7 3 2 5 20 13 8 8 5 2 5 3 2 3 2 2 2 2 3 1 2 2 3 3 2 1 2 2 2 3 2 3 5 9 6 10 4 3 3 3 5 4 3 6 5 5 5 2 2 1 2 5 2 1 2 1 2 3 3 4 1 1 1 1 1 1 3 4 2 1 1 1 1 1 1 1 1 1 1 2 2 6 3 2 2 2 2 2 5 2 3 2 1 2 2 2 1 1 1 1 3 2 1 1 1 2 2 5 13 7 8 9 4 2 3 3 2 2 4 7 3 36 13 10 3 3 3 1 1 5 61 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 2 1 1 1 2 1 1 1 2 1 2 2 3 2 2 4 8 11 18 12 6 3 1 2 2 1 1 1 2 1 1 2 2 1 0 3 22 40 4 1 1 2 2 2 2 3 5 6 21 100 4 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 77 77 m 2H | 76 75 m 1H | 75 75 ddt 2H J 14 65 82 | 70 70 s 1H | 66 66 s 2H | 65 64 s 1H | 41 40 q 2H J 62 | 39 39 s 3H | 15 14 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)cnc1N1CCN(C)CC1 | ir: 6 3 3 7 3 3 4 3 3 11 6 15 8 8 7 5 6 11 12 7 7 6 8 4 2 4 2 1 4 7 5 1 1 2 3 6 7 16 19 8 28 10 4 3 4 3 2 0 1 3 1 0 4 4 3 1 4 9 18 4 2 3 3 2 11 15 32 63 15 6 2 4 2 3 3 8 7 6 5 17 11 6 14 24 11 4 4 3 6 19 28 9 8 5 6 5 3 13 10 7 14 27 13 15 57 35 6 5 4 5 1 2 5 7 1 3 3 4 1 14 16 5 1 2 2 2 2 9 10 4 3 6 9 6 3 2 5 10 22 100 80 10 5 3 2 0 3 67 85 1 1 3 5 22 20 3 3 3 11 18 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 1 1 2 2 1 2 2 1 1 1 2 2 3 11 5 7 9 13 8 3 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 80 79 d 1H J 16 | 71 71 d 1H J 16 | 39 39 s 3H | 37 36 m 4H | 29 29 s 3H | 27 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)O)C(=O)Nc1cccc(F)c1Cl | ir: 1 2 2 3 3 3 6 2 2 5 7 5 9 6 6 7 4 2 7 15 22 35 75 26 8 12 4 3 3 4 1 4 8 11 5 4 4 6 4 1 5 3 5 2 2 8 17 11 34 10 5 3 1 2 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 1 2 0 2 3 2 3 6 10 9 47 12 6 5 1 4 1 4 2 3 4 1 1 1 2 6 3 1 1 0 1 1 1 0 1 0 1 2 1 1 0 1 3 3 2 2 2 4 4 5 2 3 4 8 5 2 2 1 1 1 2 6 1 2 4 1 0 1 2 4 2 2 8 41 32 17 22 26 4 5 0 39 22 10 8 2 2 12 6 6 20 2 1 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 1 0 1 1 4 3 2 1 2 6 2 7 15 18 13 9 3 1 4 3 5 60 100 25 6 2 2 1 1 1 1 3 2 6 10 38 39 19 6 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 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: 95 95 s 1H | 75 75 dd 1H J 12 77 | 73 72 td 1H J 51 77 | 71 70 ddd 1H J 11 76 101 | 39 38 q 1H J 71 | 13 13 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc2c(c1)[nH]c1c(C(N)=O)ccc(Br)c12 | ir: 4 11 12 3 3 4 9 3 6 4 4 8 4 3 4 3 3 7 59 9 10 14 3 3 10 5 3 6 4 7 33 13 4 7 5 9 14 16 3 5 4 10 9 4 3 3 3 3 3 3 3 6 7 17 8 21 4 5 6 7 16 1 3 4 4 2 7 11 6 11 43 36 8 4 5 4 3 4 8 10 6 4 3 3 5 3 3 3 6 10 4 8 3 4 5 4 3 3 3 8 3 2 3 4 5 7 3 3 3 3 3 4 7 4 3 2 2 3 4 4 4 14 10 21 10 4 8 13 6 3 4 12 92 32 13 5 4 4 3 2 2 5 12 5 5 4 4 3 3 4 4 3 5 4 6 15 22 5 30 13 15 4 3 5 3 3 3 2 3 3 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 3 2 2 3 3 2 2 3 2 2 3 3 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 3 3 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 3 3 3 3 4 4 7 9 26 24 10 4 4 3 3 3 4 4 3 5 6 9 5 9 24 14 57 5 5 6 28 19 9 10 22 9 11 0 29 100 2 6 4 1 2 4 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 82 s 2H | 80 79 d 1H J 80 | 79 79 d 1H J 88 | 75 74 d 1H J 88 | 74 74 dq 1H J 8 16 | 72 71 ddt 1H J 9 17 81 | 40 40 tt 2H J 9 63 | 15 15 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(C)c1cnc(CN(Cc2ccccc2)C[C@@H](O)COC)c(Cl)n1 | ir: 5 5 3 3 4 3 5 8 13 8 12 14 6 4 2 2 4 4 3 4 3 5 8 5 14 2 2 2 2 2 3 3 10 3 2 1 1 2 3 4 6 1 3 1 1 3 2 1 1 1 3 4 1 4 2 1 4 1 3 3 1 4 2 1 4 4 2 2 5 1 2 5 2 3 1 2 3 4 9 6 3 5 8 5 12 6 8 20 35 96 5 4 9 4 5 1 6 6 8 4 2 4 2 3 4 2 0 3 27 3 4 2 2 2 2 2 2 2 4 2 1 5 3 8 6 6 4 2 1 2 3 2 1 2 3 6 4 7 5 2 1 3 6 1 16 9 1 2 2 0 0 1 2 1 1 1 1 0 1 5 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 3 5 7 4 6 24 5 4 3 5 3 11 62 100 25 5 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 s 1H | 74 72 m 5H | 41 40 m 2H | 39 38 m 2H | 37 37 dt 1H J 8 124 | 36 36 dd 1H J 57 115 | 34 33 m 8H | 33 32 s 2H | 30 30 dd 1H J 52 120 | 28 27 dd 1H J 52 120 | 17 16 h 2H J 74 | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2ccc(C(O)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 | ir: 2 2 2 1 1 1 3 2 1 4 4 2 0 6 23 8 5 4 2 2 1 3 3 1 0 1 2 2 1 1 1 1 2 4 3 1 3 4 10 16 8 5 2 1 2 2 2 4 9 3 2 11 5 11 30 15 16 7 3 15 4 2 8 4 5 2 6 5 4 3 3 7 13 6 2 1 2 2 2 2 2 6 4 3 7 5 10 14 3 14 9 8 3 4 4 1 3 1 10 9 9 6 1 2 2 2 1 5 9 2 1 7 94 13 4 10 10 10 7 4 5 15 12 7 4 8 8 14 8 7 4 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 39 9 7 4 13 2 2 7 2 2 2 1 0 1 1 1 0 1 3 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 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 2 3 7 4 4 2 3 2 3 11 7 5 11 6 15 13 21 32 22 100 27 29 8 4 9 7 19 43 14 6 2 1 2 2 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 81 m 1H | 80 79 d 1H J 83 | 76 76 dq 2H J 14 71 | 75 75 m 1H | 74 73 dt 2H J 10 69 | 65 65 s 1H | 60 59 m 1H | 43 42 d 1H J 51 | 39 39 d 2H J 9 | 37 36 s 2H | 30 29 q 2H J 74 | 24 24 s 2H | 13 13 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1 | ir: 2 3 3 3 0 2 4 6 5 8 4 10 7 5 7 9 3 8 7 3 0 3 3 3 0 3 3 0 2 8 6 4 1 2 2 2 3 4 6 8 25 9 10 4 3 3 5 17 4 4 15 13 6 8 11 15 33 10 14 9 5 3 3 6 2 3 3 15 13 20 14 24 16 6 4 2 3 5 4 3 3 2 1 2 4 2 4 17 9 5 1 2 9 4 9 7 23 12 12 12 12 2 1 2 4 7 4 8 3 2 1 1 3 1 0 4 14 3 3 4 6 2 3 3 5 19 9 6 4 2 2 3 4 2 4 7 10 11 7 5 3 1 5 9 10 19 6 23 37 10 5 17 21 4 2 2 2 4 2 2 1 0 7 3 1 0 1 2 1 0 1 2 1 0 2 5 1 1 1 2 2 11 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 3 2 3 4 4 2 3 5 3 5 10 13 34 89 45 100 17 21 6 4 4 7 3 2 3 3 1 1 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 80 79 m 3H | 75 74 m 4H | 74 74 dd 1H J 17 71 | 73 72 dt 2H J 10 79 | 72 72 t 1H J 9 | 72 71 dd 1H J 50 71 | 68 68 m 2H | 54 54 q 2H J 9 | 52 51 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ncccc1Br | ir: 17 18 26 4 2 2 1 7 3 1 5 4 6 4 19 3 1 1 1 1 1 1 1 1 1 1 1 1 2 12 14 1 1 2 2 3 3 11 100 51 26 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 2 4 2 4 23 30 38 0 1 1 1 1 1 2 1 1 3 5 4 1 2 4 76 4 1 1 2 3 1 1 2 5 1 2 5 2 1 1 1 1 1 1 2 1 1 6 1 1 1 5 7 13 70 6 0 2 6 7 10 5 3 3 5 1 1 2 2 2 16 5 35 6 5 43 3 2 1 1 1 2 2 40 12 1 0 6 83 46 8 1 2 3 3 4 2 2 2 3 12 10 5 5 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 1 2 2 1 1 2 2 1 1 1 2 3 7 4 8 9 30 17 38 16 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; 1HNMR: 87 87 dd 1H J 21 43 | 81 80 dd 1H J 20 81 | 74 73 dd 1H J 42 81 | 44 44 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(c2ccc3ncn([C@H](C)c4ccc(Cl)cc4F)c3c2)CCN1 | ir: 0 4 7 4 7 2 4 3 4 2 3 2 2 3 1 1 2 7 3 1 1 2 2 1 1 3 2 1 1 1 1 1 1 2 1 1 1 3 2 2 1 3 3 3 2 2 1 0 1 6 6 5 7 40 51 20 12 5 7 4 2 7 4 1 2 11 16 33 8 3 5 3 3 4 2 14 5 3 3 5 2 1 1 1 2 4 5 9 3 3 3 3 3 8 3 2 4 4 3 15 16 3 6 7 4 7 11 26 12 6 6 4 1 3 3 2 6 6 6 6 3 3 6 4 8 4 5 1 3 21 23 4 2 4 2 2 2 1 1 1 1 11 13 1 1 2 6 14 16 6 2 8 15 4 8 7 2 1 1 2 7 2 1 1 5 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 2 2 2 2 2 7 8 14 6 9 33 21 9 7 1 2 3 1 1 1 2 2 1 2 3 2 4 11 8 87 100 5 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 s 1H | 76 76 d 1H J 72 | 74 73 m 1H | 72 71 m 2H | 70 70 dd 1H J 22 73 | 69 69 d 1H J 22 | 55 54 m 1H | 36 36 dd 1H J 13 119 | 34 34 ddd 1H J 29 53 126 | 34 33 m 2H | 30 29 m 2H | 29 28 ddt 1H J 33 55 126 | 23 22 dt 1H J 34 66 | 17 17 d 3H J 49 | 11 11 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc(C#N)c2c(c1O)c(C#N)c(-c1ccc(F)cc1)n2-c1ccccc1 | ir: 4 4 1 5 10 2 2 4 8 6 4 6 12 18 16 9 25 17 17 17 15 14 19 20 7 5 3 6 2 7 3 2 3 16 5 5 31 3 4 3 23 6 8 3 3 5 3 1 4 2 5 14 11 10 4 6 4 11 19 2 2 2 6 6 2 7 1 2 5 5 3 2 2 5 6 2 3 7 8 3 1 2 3 11 3 3 4 7 7 21 7 1 2 3 2 2 3 12 4 4 3 14 48 35 7 6 5 5 4 3 0 1 2 2 6 7 38 2 5 16 7 2 0 4 4 6 13 3 5 2 1 6 21 3 5 10 1 3 1 1 5 1 6 27 2 7 8 3 2 9 32 20 6 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 4 5 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 2 2 4 4 7 7 26 97 21 9 10 5 23 100 9 8 5 1 1 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 76 m 2H | 75 74 m 2H | 74 74 m 2H | 74 73 m 1H | 72 71 m 2H | 44 44 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2c(n(Cc3ccccc3)c3ccccc23)CCC1(Cl)Cl | ir: 3 2 1 4 4 2 5 3 3 2 1 17 2 2 1 8 7 3 1 3 3 2 2 3 2 1 1 2 3 3 6 5 7 8 6 4 7 9 10 11 28 11 12 45 47 4 3 4 4 1 2 3 2 0 2 3 2 0 2 3 3 4 2 3 4 2 2 3 3 5 2 3 14 11 6 3 3 5 3 3 6 1 2 3 3 2 3 2 3 8 2 2 2 2 5 2 3 3 4 3 3 2 2 2 1 5 5 4 2 11 5 2 1 2 4 5 4 4 5 3 3 8 16 4 1 3 5 3 5 3 3 1 2 5 6 36 12 5 27 10 4 4 4 17 18 16 12 8 3 3 7 3 3 3 20 7 2 2 2 1 1 5 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 2 4 6 4 3 3 4 2 2 4 10 18 9 21 100 29 26 10 5 4 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 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 82 81 dd 1H J 13 70 | 75 75 dd 1H J 13 65 | 74 72 m 6H | 72 72 td 1H J 15 72 | 55 54 d 2H J 8 | 29 28 m 2H | 25 25 t 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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