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CC(C)COC(=O)N=NC(=O)OCC(C)C | ir: 23 22 22 16 12 20 22 19 25 17 10 6 6 7 5 4 4 5 3 3 3 3 5 5 16 8 2 2 2 1 1 2 2 1 1 2 1 0 1 2 1 1 1 4 6 3 2 3 2 0 2 2 2 0 1 3 1 1 3 6 15 9 5 3 2 1 3 8 28 5 9 2 2 2 2 2 3 3 1 5 3 1 2 2 1 1 2 1 1 1 1 1 1 2 2 5 2 2 2 2 1 2 2 4 12 10 10 11 17 43 27 14 6 22 43 38 13 7 16 13 8 6 6 7 5 13 8 4 3 3 5 5 2 4 6 4 7 10 9 9 4 4 4 11 11 36 100 24 28 39 4 2 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 2 2 1 1 2 2 4 5 4 3 3 3 4 4 4 4 4 8 4 6 6 51 19 8 3 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 40 40 d 4H J 48 | 20 19 dtt 2H J 46 74 147 | 10 9 d 12H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1c(OC)cc(Cc2cc3cccccc-3c2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | ir: 2 3 4 4 3 5 8 9 17 9 2 5 3 2 2 2 3 3 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 3 3 2 6 3 5 5 4 2 1 1 1 1 1 2 4 7 12 12 27 4 3 5 5 3 4 2 3 2 4 3 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 3 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 2 0 2 6 5 13 5 4 3 10 30 100 71 5 2 0 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 ddt 2H J 11 101 196 | 76 75 ddt 1H J 8 95 103 | 73 73 t 1H J 11 | 73 72 m 1H | 72 71 m 2H | 70 69 dq 1H J 8 23 | 67 67 dt 1H J 8 19 | 48 48 d 1H J 55 | 47 47 t 1H J 45 | 46 45 m 3H | 42 41 m 2H | 41 40 tdd 1H J 18 61 83 | 39 38 m 6H | 37 35 m 3H | 30 29 dddd 1H J 26 47 70 88 | 15 14 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC1NCC2CCCCC21 | ir: 5 2 3 3 0 1 1 2 2 2 3 1 1 3 3 1 1 1 1 3 1 3 2 1 1 1 4 4 6 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 6 9 6 9 11 7 12 6 4 3 2 2 3 3 2 3 8 3 6 6 3 13 9 35 4 3 2 5 5 5 3 2 2 2 3 3 1 3 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 4 4 4 2 27 100 48 30 18 4 6 10 1 3 7 6 2 6 7 4 1 8 6 5 2 4 4 3 1 2 3 3 2 4 4 3 3 4 6 1 1 2 1 2 4 6 64 2 1 2 2 1 0 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 2 1 1 3 3 3 3 2 2 4 4 2 16 17 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 76 35 2 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 42 41 q 2H J 66 | 34 33 qd 1H J 44 56 | 30 29 ddd 1H J 24 38 121 | 27 27 ddd 1H J 24 38 123 | 27 26 dd 1H J 55 167 | 24 24 dd 1H J 55 165 | 20 19 dq 1H J 41 60 | 18 17 dtt 1H J 25 47 60 | 17 16 m 1H | 16 15 m 4H | 14 13 m 3H | 13 13 m 1H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2ccc(Cl)cc2C(c2ccc(O)cc2)=NC1Cc1ccccc1Cl | ir: 4 1 1 1 2 4 1 3 9 1 3 4 19 12 5 2 3 3 3 4 1 1 1 3 7 10 1 2 2 1 3 33 4 13 4 2 4 15 2 1 2 13 20 9 7 1 5 1 1 1 1 3 12 5 10 10 21 3 3 3 1 2 1 2 1 1 1 1 3 11 1 2 1 0 2 3 3 3 8 6 38 7 3 3 2 6 2 5 29 3 8 1 1 4 2 1 1 3 5 3 1 5 4 1 1 1 15 7 1 1 4 1 1 1 1 1 1 2 12 2 23 9 3 3 4 6 10 1 0 1 1 3 14 2 1 2 6 2 2 2 4 4 37 20 2 2 2 3 11 5 14 3 16 29 5 28 3 1 1 1 1 2 8 8 1 0 1 1 0 0 0 1 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 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 2 1 1 1 1 1 1 1 6 3 1 1 1 1 1 4 1 4 9 34 100 14 4 4 5 1 0 9 74 15 5 2 1 2 2 1 1 1 1 2 3 2 3 3 4 26 4 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 s 1H | 77 77 d 1H J 83 | 76 75 d 1H J 24 | 74 74 dd 3H J 12 72 | 74 73 m 2H | 73 72 m 3H | 69 69 m 2H | 47 46 t 1H J 80 | 36 35 dd 1H J 80 155 | 33 32 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1c(=O)c2nc(C(C)Cc3ccc(OCC(=O)OC)cc3)[nH]c2n(CCC)c1=O | ir: 1 4 3 4 7 5 3 2 1 5 5 7 12 4 2 3 6 10 7 3 4 1 11 6 3 2 1 2 2 1 1 1 1 1 1 2 5 4 2 1 1 2 3 8 10 3 11 5 6 5 2 1 3 6 8 28 22 16 11 3 3 20 2 15 6 9 16 3 5 14 4 3 7 11 8 6 7 6 1 1 1 1 1 2 2 1 6 10 6 16 3 2 5 3 3 2 5 10 23 12 75 8 7 3 2 3 7 8 15 8 9 13 33 25 22 15 9 18 29 19 16 17 18 28 11 17 21 7 2 8 7 2 2 3 2 2 0 3 6 2 1 2 3 23 6 7 3 6 53 12 15 100 25 8 1 1 1 1 1 0 1 1 1 5 41 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 4 4 8 4 5 6 6 22 11 10 7 7 8 6 14 10 99 39 17 43 10 13 5 2 2 3 1 1 1 6 66 7 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 71 71 dq 2H J 9 85 | 69 68 m 2H | 47 47 s 2H | 41 40 t 2H J 68 | 39 38 t 2H J 70 | 38 37 s 3H | 35 34 h 1H J 61 | 31 30 ddt 1H J 9 61 145 | 29 28 ddt 1H J 8 61 143 | 19 18 dtd 2H J 67 77 144 | 18 16 dtd 2H J 70 78 148 | 15 14 d 3H J 60 | 11 10 t 3H J 77 | 10 9 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(OCC(C)(CO)CO)(c2ccccc2)c2ccc(OC)cc2)cc1 | ir: 6 4 5 5 3 3 4 2 2 5 4 6 3 4 3 3 1 5 2 5 2 10 2 2 3 3 2 1 1 2 5 9 4 3 2 9 11 0 2 8 9 21 13 6 2 2 1 1 2 3 3 8 25 20 13 14 13 7 14 21 19 7 7 9 8 5 7 5 6 10 16 10 10 2 3 5 11 1 6 7 3 6 3 5 11 17 19 19 50 66 28 14 34 8 8 6 4 3 1 3 2 3 3 2 2 1 4 2 2 1 2 2 13 4 20 7 4 2 2 4 2 4 5 3 3 5 3 9 22 8 7 7 2 1 1 33 9 2 1 1 1 3 8 22 10 4 3 10 14 61 16 6 9 8 9 3 2 1 1 1 2 1 6 2 1 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 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 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 2 1 4 2 2 2 2 3 2 4 3 5 4 5 6 9 19 25 27 100 68 44 6 5 10 10 18 34 14 7 7 1 3 3 3 0 1 3 2 1 3 2 1 2 3 1 2 2 2 1 1 1 3 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1; 1HNMR: 74 74 m 2H | 73 72 m 3H | 72 71 m 4H | 69 69 m 4H | 38 38 s 5H | 38 37 dd 2H J 58 111 | 36 35 s 2H | 35 35 dd 2H J 58 111 | 34 33 t 2H J 57 | 8 8 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 | ir: 9 12 30 17 8 13 8 4 5 10 2 9 5 5 1 3 4 5 2 5 9 2 9 5 13 6 6 6 11 17 32 23 23 47 10 8 6 7 8 15 52 11 8 4 8 8 5 6 21 11 3 5 1 3 3 14 4 3 6 5 6 3 2 3 2 2 9 8 9 28 10 18 22 5 4 5 6 6 23 3 3 5 2 3 6 9 7 24 17 17 25 20 20 29 12 18 18 21 13 13 12 22 42 18 14 20 28 21 24 23 44 16 4 12 11 4 3 4 5 7 7 10 20 8 7 4 6 3 7 13 8 4 4 5 5 32 3 3 2 2 4 3 22 35 33 47 8 10 10 100 8 4 2 4 2 0 1 1 1 2 1 1 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 1 0 0 0 0 1 0 0 0 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 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 2 0 1 1 2 4 3 4 1 2 2 3 5 3 2 2 4 6 10 7 15 17 15 42 17 9 4 3 3 5 7 8 3 2 2 1 1 0 1 2 2 1 6 11 35 64 25 42 67 23 5 2 2 2 3 1 2 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 d 1H J 16 | 77 76 dt 1H J 9 19 | 74 74 dq 2H J 11 68 | 73 73 m 5H | 73 72 m 4H | 57 56 d 1H J 86 | 54 54 d 1H J 10 | 50 50 d 1H J 102 | 40 39 ddt 1H J 64 73 86 | 39 38 qd 1H J 50 70 | 35 35 d 1H J 49 | 35 34 m 1H | 32 31 ddt 1H J 9 65 140 | 30 30 s 2H | 30 29 ddt 1H J 9 70 129 | 29 28 ddt 1H J 9 65 141 | 27 27 ddt 1H J 9 69 129 | 20 19 ddd 1H J 70 87 141 | 18 17 ddd 1H J 70 86 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=CC(=O)C2CC1C2(C)C | ir: 7 3 0 4 8 6 1 7 8 7 0 6 6 3 1 7 7 5 2 13 16 3 3 6 8 2 3 5 5 2 2 5 8 20 3 15 20 2 3 5 4 1 3 6 4 2 3 6 5 1 3 15 5 1 4 7 5 1 8 6 13 1 5 17 3 3 8 7 12 5 7 8 3 2 4 5 3 3 6 9 30 5 19 26 5 5 11 8 35 8 10 31 3 3 5 7 7 6 7 6 6 4 7 6 3 3 7 17 7 6 7 6 5 9 14 5 3 11 22 9 10 9 8 5 2 4 6 3 6 8 8 6 3 9 15 4 9 21 7 14 7 14 18 4 3 5 5 2 2 5 4 2 3 6 4 2 3 5 6 29 100 17 6 2 3 6 4 1 3 6 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 4 1 3 5 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 5 4 2 3 5 4 2 3 5 6 6 5 6 5 3 4 6 7 4 5 10 15 28 11 40 29 22 27 14 11 5 5 6 3 2 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2; 1HNMR: 43 42 h 1H J 16 | 28 28 th 1H J 15 64 | 24 23 tdp 1H J 15 31 62 | 22 21 dt 1H J 66 92 | 19 19 t 3H J 15 | 17 16 dt 1H J 65 90 | 11 11 t 3H J 14 | 11 10 t 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)OC(C)(C)C | ir: 3 3 2 3 1 2 3 2 1 3 8 5 3 2 5 6 11 3 3 10 2 2 1 1 1 2 1 3 3 2 2 5 14 6 12 5 2 4 2 1 6 2 1 0 1 1 1 0 1 2 3 4 4 6 5 8 4 2 1 1 4 4 2 2 2 3 2 3 12 5 8 4 2 1 2 4 1 1 1 1 1 1 1 1 1 2 1 2 4 2 2 4 1 2 2 4 2 2 4 1 2 2 2 4 5 4 2 2 2 2 2 8 2 2 4 2 3 2 8 9 13 6 4 6 6 6 1 5 3 11 3 5 1 2 1 2 2 3 4 1 1 1 1 4 4 30 20 11 1 5 14 100 7 0 10 2 2 0 1 1 1 1 15 3 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 1 3 5 2 5 13 5 12 13 9 3 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 3 5 29 18 4 13 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 s 1H | 74 73 m 1H | 74 74 s 1H | 71 71 m 1H | 43 42 dt 1H J 44 62 | 38 37 m 2H | 35 35 m 1H | 32 31 dddd 1H J 8 17 42 135 | 29 28 ddd 1H J 8 63 136 | 22 21 s 3H | 21 20 m 1H | 20 18 m 2H | 18 17 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1ccc(C=O)cc1 | ir: 3 7 18 4 2 2 3 6 16 15 8 3 2 2 3 2 2 8 5 3 4 3 4 4 2 2 2 2 4 7 16 8 3 4 3 10 14 85 20 3 2 3 2 2 2 3 6 7 4 4 3 2 14 19 24 55 11 2 2 3 2 2 2 3 2 2 2 2 3 44 5 1 7 6 3 2 4 4 3 2 2 2 1 2 3 2 3 3 4 3 3 4 5 6 3 4 3 3 2 2 7 12 5 2 15 19 3 3 3 2 1 2 3 2 0 3 8 9 6 12 10 6 7 32 36 100 42 7 3 15 13 8 21 18 9 2 2 3 3 2 2 6 8 7 53 79 9 8 4 3 5 41 9 4 5 7 2 2 2 2 2 1 2 3 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 1 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 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 4 3 2 2 2 2 2 2 2 2 2 3 3 8 11 31 34 50 21 11 11 8 4 3 3 4 2 4 2 2 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 100 100 s 1H | 80 79 m 5H | 30 30 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N(C)C1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1 | ir: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 3 3 6 12 2 1 4 2 2 3 6 8 2 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 8 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 1 1 1 1 1 5 8 21 1 17 8 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 1 2 1 0 1 1 1 0 1 2 2 100 6 2 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 85 84 s 1H | 81 81 s 1H | 42 41 m 1H | 33 32 ddd 2H J 64 82 151 | 29 28 m 6H | 21 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc([C@H](C)N)cn1 | ir: 6 7 5 11 5 2 3 3 3 3 6 2 2 2 3 2 3 3 3 2 4 4 3 2 2 2 3 2 2 4 3 2 2 5 9 8 27 2 3 4 3 3 2 3 3 2 5 3 3 4 3 20 46 35 32 7 4 3 3 4 4 5 5 0 8 100 40 26 9 27 15 5 5 4 4 8 16 13 11 5 4 8 12 30 5 3 3 5 4 7 3 3 3 2 3 3 3 4 3 3 2 2 3 3 3 2 4 4 4 7 4 3 3 4 6 8 20 8 8 20 6 5 4 5 8 5 5 10 15 14 8 17 18 59 21 11 4 70 9 3 3 3 2 2 2 2 2 4 4 31 4 2 5 4 3 2 2 3 3 2 54 2 2 3 2 3 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 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 3 4 4 3 2 2 2 3 4 2 6 5 4 3 4 15 11 6 7 11 10 4 3 4 3 3 3 3 2 3 5 6 7 30 20 47 15 10 7 8 3 52 95 0 6 6 2 3 3 3 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 82 m 1H | 76 75 m 1H | 68 68 d 1H J 82 | 50 50 p 1H J 61 | 42 41 m 1H | 22 21 d 2H J 60 | 15 15 d 3H J 59 | 14 13 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(N)c1cnc2c(Cl)cc(F)cc2c1-c1ccccn1 | ir: 0 1 1 2 19 1 1 4 0 0 1 1 0 3 1 0 0 1 1 1 1 1 2 2 1 1 20 1 1 1 2 1 0 1 2 0 2 6 1 2 14 5 1 0 1 1 1 1 4 2 5 21 17 2 8 7 2 0 3 0 1 1 3 5 0 9 8 20 12 3 3 3 11 1 4 7 13 12 2 2 11 1 7 5 2 4 4 1 1 3 0 1 1 1 1 0 0 2 0 0 2 1 1 1 1 1 1 2 1 4 7 1 1 2 0 1 1 1 1 1 1 2 2 2 1 2 1 3 4 10 5 7 6 27 9 6 14 5 2 2 1 2 1 2 1 16 5 2 1 3 8 0 0 2 3 19 6 2 0 1 4 0 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 0 0 1 1 0 0 1 1 1 2 2 1 1 39 17 0 1 1 1 1 1 1 1 1 2 4 5 10 28 8 3 3 1 1 3 100 7 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 88 87 m 2H | 80 79 dd 1H J 22 121 | 79 78 m 2H | 75 74 ddd 1H J 17 40 68 | 74 74 dd 1H J 22 121 | 44 43 m 1H | 24 23 d 2H J 62 | 16 15 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1C(Nc1ccc3cc(NC(=O)N[C@@H]4CCN(C)C4)ccc3n1)CCC2 | ir: 2 2 2 2 1 4 9 4 5 10 14 9 5 4 8 5 3 3 15 8 2 13 9 6 11 16 5 8 17 11 3 6 2 5 5 8 5 5 6 10 11 78 41 11 7 17 15 11 9 5 9 5 2 1 19 20 100 16 9 2 3 3 2 3 3 15 10 5 5 22 6 10 12 5 3 5 6 9 5 8 8 6 2 1 2 2 2 3 11 4 6 9 11 6 3 11 11 5 0 4 6 9 3 5 5 10 15 10 8 10 5 5 14 6 3 4 3 2 1 2 8 3 3 6 6 8 10 14 10 3 20 2 1 2 2 2 2 2 7 4 10 16 11 18 15 15 11 7 7 26 12 17 15 44 52 12 11 40 8 6 3 0 1 3 2 1 2 3 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 4 2 3 3 3 3 2 3 9 7 3 8 71 80 12 4 2 5 4 2 1 2 2 2 2 2 2 2 1 2 3 3 4 6 5 33 61 79 36 16 31 6 3 4 1 3 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 s 1H | 82 81 t 1H J 22 | 81 80 dd 1H J 22 83 | 79 78 d 1H J 81 | 77 76 dd 1H J 22 82 | 71 70 m 2H | 69 68 m 2H | 63 62 d 1H J 75 | 61 60 d 1H J 81 | 50 49 dt 1H J 53 77 | 41 40 dddd 1H J 14 26 51 70 | 39 38 s 2H | 29 26 m 7H | 23 23 s 2H | 23 22 dddd 1H J 54 63 86 130 | 21 19 m 4H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C)c1-n1nc(C(C)(C)C)c(Br)c1N | ir: 4 5 4 12 7 3 6 3 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 5 1 1 1 1 1 1 0 0 0 0 1 1 1 2 3 1 0 7 3 1 0 1 1 1 0 1 0 1 2 1 0 0 1 1 0 1 0 0 1 1 1 1 1 1 1 0 0 0 0 1 0 1 1 0 0 0 5 1 0 0 0 1 2 1 1 0 0 1 0 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 1 2 1 1 1 1 1 1 6 2 1 1 0 2 9 3 1 0 2 1 1 12 24 1 1 0 0 2 2 5 48 17 10 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 1 0 1 1 1 1 3 4 1 2 5 3 1 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 56 21 0 1 1 0 0 0 0 0 0 2 1 100 3 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 t 1H J 70 | 71 71 ddt 1H J 8 15 71 | 70 69 dd 1H J 13 69 | 39 39 s 3H | 36 36 s 2H | 24 23 d 3H J 8 | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)nc(C2(OC(C)=O)OC(=O)c3c(Cl)cccc32)n1 | ir: 1 1 1 1 0 1 1 1 1 1 1 1 1 2 3 1 2 3 1 1 1 2 3 1 2 3 17 1 0 2 1 2 1 1 1 1 4 8 69 4 9 2 1 1 1 2 2 3 24 4 1 1 2 2 1 0 1 1 1 0 1 1 5 20 35 15 3 0 4 21 5 6 3 1 1 2 1 1 1 1 1 1 1 10 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 1 1 1 8 3 1 1 5 19 2 1 1 1 2 2 1 3 8 10 7 2 2 2 4 1 1 2 9 2 1 1 1 1 0 8 2 1 1 3 100 24 5 2 1 1 14 1 1 1 1 2 11 12 2 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 0 1 1 1 0 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 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 5 7 1 2 4 31 7 1 1 1 1 1 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 75 m 2H | 75 74 dd 1H J 15 75 | 59 59 s 1H | 40 40 s 6H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)c1cc(C)c(N)cc1C | ir: 11 13 11 9 7 13 17 7 9 6 5 5 4 5 7 5 3 3 3 2 2 3 4 6 3 5 5 8 8 2 6 2 3 1 2 2 4 2 1 4 2 4 2 1 2 2 2 2 1 1 2 2 2 1 1 2 2 3 3 1 2 2 1 2 6 8 4 3 3 4 2 8 10 4 7 4 4 12 12 7 2 1 2 4 5 24 16 4 2 1 2 2 1 1 2 8 4 3 3 1 1 9 2 2 3 1 1 2 6 3 2 2 1 2 4 4 3 4 1 2 1 3 3 3 2 2 1 1 1 2 2 1 3 3 2 1 1 1 1 1 1 1 1 2 1 1 1 2 3 5 1 3 2 5 7 34 100 19 5 0 2 3 1 10 4 3 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 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 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 3 5 3 8 4 5 3 8 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 3 7 62 4 0 0 1 1 1 1 1 2 5 45 55 10 4 2 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 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 64 64 d 1H J 6 | 64 63 d 1H J 7 | 41 40 s 2H | 34 34 q 4H J 70 | 22 22 s 2H | 22 22 s 3H | 11 11 t 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1ccc(NCC2CCCC2C)cc1 | ir: 8 10 9 16 41 51 16 9 9 15 14 10 8 9 5 5 3 3 5 3 2 3 6 7 3 4 6 3 3 4 2 2 3 9 6 2 1 3 4 3 4 5 3 5 6 5 5 5 9 11 7 6 7 3 6 5 22 26 10 2 4 2 3 2 3 8 3 2 2 15 3 4 4 8 4 5 3 3 2 1 2 1 1 1 2 2 1 4 4 3 4 3 2 3 3 3 7 6 8 6 9 28 10 21 22 53 5 6 4 6 4 3 5 7 5 8 6 6 10 8 17 13 1 13 6 15 7 5 6 8 5 11 8 3 3 3 4 3 6 8 25 25 13 28 80 16 7 3 6 10 61 100 28 36 3 5 3 0 1 2 2 1 2 30 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 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 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 2 2 2 1 1 1 2 3 3 2 4 3 5 6 5 6 4 3 3 6 12 20 11 7 23 22 7 9 4 4 4 3 1 2 2 1 1 2 2 1 1 3 5 2 4 6 13 19 16 74 30 14 10 5 3 2 4 3 2 1 1 2 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 dp 2H J 9 77 | 67 66 m 2H | 42 41 m 3H | 36 35 d 2H J 10 | 34 33 ddd 1H J 38 60 128 | 31 31 ddd 1H J 38 59 130 | 18 17 dddd 2H J 13 34 45 74 | 17 13 m 5H | 13 12 t 4H J 66 | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@H](Cc1cccnc1OC)N=C(c1ccccc1)c1ccccc1 | ir: 7 3 2 4 4 3 4 15 6 9 4 7 2 5 7 5 9 4 11 10 4 4 10 9 8 4 6 8 10 11 26 9 12 17 7 6 11 21 46 41 39 51 39 20 8 2 4 3 9 4 5 3 2 1 2 1 2 2 3 2 2 12 9 10 5 3 2 8 13 29 8 4 3 3 5 7 5 8 12 10 3 2 2 7 5 19 3 6 2 2 2 2 2 1 2 2 1 1 2 4 4 2 3 5 7 5 5 8 4 3 2 3 2 2 4 4 5 12 15 7 13 14 19 9 12 17 8 11 4 8 10 19 15 7 7 10 1 3 9 15 79 35 5 21 18 19 31 13 4 2 4 4 4 7 24 16 19 4 2 0 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 2 3 4 1 2 3 3 2 6 18 19 22 22 100 57 11 5 6 2 3 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 82 82 dd 1H J 22 44 | 75 73 m 12H | 73 72 dd 1H J 44 81 | 57 56 t 1H J 99 | 42 41 m 2H | 39 39 s 2H | 35 34 ddd 1H J 8 99 159 | 33 32 ddd 1H J 8 99 159 | 13 13 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cc(C(F)(F)F)ccc1OCc1ccccc1 | ir: 22 10 8 5 5 8 6 3 1 2 4 1 1 3 7 2 2 4 8 4 3 5 8 2 1 2 2 1 1 3 8 15 12 7 5 10 6 3 8 37 67 30 5 5 4 4 2 0 2 2 2 2 16 27 27 38 4 2 2 1 1 2 4 7 5 15 12 2 10 16 1 4 3 2 2 3 3 4 5 3 5 8 7 12 40 31 21 32 51 59 9 13 10 15 5 4 5 6 38 48 3 3 2 2 2 1 0 1 2 1 0 5 25 72 15 7 3 2 2 2 3 4 5 8 10 21 14 6 5 8 1 2 2 2 5 29 3 2 2 1 1 3 7 41 32 6 3 2 2 15 25 22 19 4 10 2 1 0 1 2 1 1 5 3 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 3 2 1 2 1 2 1 1 2 2 2 2 2 1 1 1 3 3 5 9 5 20 35 70 30 37 11 7 10 14 100 66 54 24 7 3 2 5 2 0 1 2 0 0 2 2 0 0 1 1 0 0 2 1 0 1 2 1 0 1 2 2 1 2 2 1 0 0 1 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 76 m 2H | 74 73 m 4H | 73 73 m 1H | 70 69 d 1H J 72 | 51 51 t 2H J 8 | 47 47 dd 2H J 8 58 | 29 29 t 1H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2nc(CN)sc2-c2cccnc2)cc1 | ir: 2 1 6 3 1 1 3 1 1 1 0 1 2 2 3 3 2 2 5 3 2 2 1 3 4 1 1 4 3 1 1 1 2 13 22 2 1 4 2 5 3 5 3 1 4 2 8 6 10 3 2 3 3 5 16 27 21 16 9 15 12 1 12 23 7 3 4 4 4 5 59 39 56 27 17 14 5 6 4 2 12 4 5 8 7 11 2 5 2 4 1 2 2 3 2 3 1 2 1 1 1 3 3 1 1 2 2 4 10 5 3 9 5 3 3 2 4 9 19 5 8 8 8 15 51 18 15 36 18 18 19 5 17 29 19 10 7 5 7 11 27 3 1 1 1 2 1 3 33 3 10 6 8 30 5 3 1 1 2 9 1 1 5 2 1 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 7 26 100 23 6 5 8 4 1 2 5 5 3 4 7 9 18 16 22 13 23 21 14 20 61 87 40 15 7 2 1 0 1 1 1 1 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 d 1H J 21 | 87 86 dd 1H J 17 48 | 80 80 dt 1H J 18 73 | 76 76 m 2H | 74 74 dd 1H J 49 73 | 69 69 m 2H | 43 43 t 2H J 58 | 38 38 s 2H | 28 28 t 2H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1CCN(c2cccc(C)c2C2=CC(C)(C)CC(C)(C)C2)CC1 | ir: 3 8 3 3 4 3 2 2 3 3 3 5 6 2 4 2 2 9 4 2 2 3 2 3 2 3 2 4 8 27 5 3 2 3 3 2 2 3 3 15 3 3 3 3 3 4 46 35 4 3 3 3 4 3 3 3 5 3 4 2 4 4 5 18 7 17 19 2 9 10 7 2 4 3 4 2 8 5 6 18 31 8 6 6 27 13 5 4 5 3 2 3 6 4 6 4 7 19 12 8 5 5 13 5 9 12 3 6 3 2 2 3 4 4 6 7 14 11 2 5 6 3 3 4 4 3 3 4 5 3 3 5 5 4 5 5 12 5 3 4 7 16 3 3 3 2 2 8 2 2 2 3 2 1 3 5 2 0 14 100 2 4 3 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 2 3 2 4 5 5 2 4 4 6 4 22 36 10 24 25 28 8 3 5 3 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 2 2 2 2 2 2 2 2; 1HNMR: 71 71 dd 1H J 73 81 | 70 69 m 1H | 68 67 dd 1H J 11 73 | 58 57 dp 1H J 10 20 | 34 33 m 4H | 28 27 m 4H | 27 27 d 2H J 10 | 26 25 t 2H J 64 | 24 23 d 3H J 7 | 16 15 qt 2H J 64 79 | 15 14 d 2H J 7 | 11 11 d 6H J 11 | 10 9 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1cccnc1)c1ccc(O)cc1O | ir: 3 2 1 5 2 1 1 1 1 1 0 0 1 1 0 1 2 2 1 0 1 2 1 0 1 0 1 0 0 1 1 1 1 1 10 2 2 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 1 6 4 3 1 0 1 0 1 7 0 1 1 10 3 2 1 1 1 1 1 1 1 1 6 24 8 3 3 11 12 1 2 1 0 1 3 2 3 7 3 0 1 1 1 0 1 3 0 0 0 0 0 0 0 1 3 1 1 10 1 0 1 0 0 0 0 1 1 1 1 1 2 1 1 1 2 0 0 0 0 0 0 0 0 0 4 1 0 0 0 1 3 0 1 0 0 1 5 2 6 1 0 0 1 0 4 0 1 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 2 10 5 1 1 1 0 0 2 100 5 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 m 2H | 75 75 m 1H | 73 73 s 1H | 73 72 dd 1H J 47 77 | 70 69 dd 1H J 7 83 | 64 64 dd 1H J 23 83 | 63 63 d 1H J 24 | 61 61 s 1H | 45 44 m 1H | 16 15 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cc1cccc(N2CCC(CCN3C(=O)COC3=O)CC2)n1 | ir: 6 17 12 4 7 8 6 7 4 5 4 4 4 5 4 4 5 4 5 4 4 4 4 4 4 4 5 5 4 5 5 5 5 11 10 6 4 5 4 5 4 5 8 8 7 23 10 18 27 14 6 4 5 6 5 3 5 6 4 3 6 7 12 5 15 11 8 5 9 5 4 4 4 5 5 4 4 6 4 16 7 9 5 6 7 10 20 9 5 5 4 5 4 4 4 4 5 5 5 5 7 6 5 5 9 8 10 12 5 8 8 5 6 8 8 9 6 6 9 8 11 18 11 10 6 10 7 5 7 8 6 9 10 11 11 8 8 7 10 28 24 10 9 10 7 18 6 100 7 3 4 5 7 0 12 11 10 7 14 5 4 5 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 5 5 5 6 6 5 6 5 5 5 8 19 9 6 12 15 6 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 73 72 dd 1H J 73 81 | 69 69 dq 1H J 10 81 | 67 66 dd 1H J 13 73 | 46 46 s 2H | 40 40 t 2H J 89 | 37 36 ddd 2H J 61 88 139 | 33 32 ddd 2H J 61 89 139 | 28 28 dd 2H J 9 68 | 21 19 m 3H | 18 17 m 4H | 17 16 dh 1H J 55 65 | 10 9 d 6H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(CN[C@@H](CCC(=O)O)C(=O)O)cc1 | ir: 3 7 13 8 9 7 5 5 4 4 3 3 4 3 2 6 2 5 3 13 8 6 29 10 3 4 2 3 2 3 1 1 2 2 2 1 2 4 3 1 4 5 3 6 6 4 7 4 3 2 3 3 4 6 12 10 2 1 4 2 2 7 8 7 1 1 1 1 1 2 1 1 1 2 2 2 4 4 30 31 11 4 5 4 1 2 3 3 3 2 1 1 1 1 1 2 2 3 2 1 2 1 2 1 4 16 9 4 2 2 1 4 5 3 2 2 2 3 2 1 3 3 3 2 2 3 1 1 1 1 1 2 2 8 6 2 1 2 1 1 2 3 4 10 10 4 4 1 1 1 1 2 3 3 11 24 9 2 2 1 1 0 2 5 1 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 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 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 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 4 8 7 2 1 1 1 1 3 8 35 100 32 1 2 3 1 0 4 34 33 9 8 5 3 2 1 1 1 0 2 18 15 2 2 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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; 1HNMR: 72 71 dq 2H J 9 77 | 66 66 m 2H | 45 44 s 2H | 40 39 ddt 1H J 9 57 139 | 39 38 dt 1H J 56 77 | 38 37 ddt 1H J 9 55 139 | 36 36 dt 1H J 60 79 | 25 24 dt 1H J 90 163 | 23 22 dt 1H J 91 165 | 21 19 dtd 1H J 60 91 139 | 18 17 dtd 1H J 60 91 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1nc(Cl)nc(OCC2CCCCC2)n1 | ir: 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 3 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 2 6 20 7 1 1 0 1 0 0 0 1 0 0 1 2 1 1 1 1 0 0 2 1 0 0 0 0 0 0 0 1 1 1 1 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 1 1 1 2 1 1 1 2 3 3 1 1 1 2 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 20 8 100 3 38 26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 0 1 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 42 41 d 2H J 70 | 20 19 hept 1H J 65 | 17 13 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(N)=O)cc1C(=O)O | ir: 1 1 2 1 0 2 3 2 7 6 1 5 15 16 18 17 16 14 11 26 26 32 47 13 9 6 5 2 2 5 5 1 3 15 23 4 17 17 16 32 23 9 5 2 2 2 1 1 2 1 1 2 3 5 3 2 2 2 1 0 2 2 2 6 1 2 2 1 3 7 3 3 5 6 6 24 50 41 17 8 6 3 5 6 2 4 2 2 3 3 2 1 2 2 1 1 1 2 1 2 3 1 1 1 2 3 2 3 25 29 4 3 3 2 2 2 14 6 1 2 3 2 0 19 4 3 2 2 2 3 1 1 1 2 2 2 3 3 3 2 2 6 37 41 5 0 1 3 2 2 12 8 22 9 7 12 27 5 100 7 3 1 2 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 2 2 3 7 13 24 14 3 2 1 1 2 5 30 61 15 2 4 4 2 0 7 62 5 1 1 6 1 1 1 2 1 1 2 8 48 9 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 85 85 d 1H J 21 | 79 78 dd 1H J 21 89 | 74 74 s 2H | 69 69 d 1H J 90 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccn(CCOc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)n1 | ir: 6 12 9 6 9 7 8 4 8 4 11 19 7 20 36 21 13 7 4 5 5 5 8 7 4 3 3 4 4 2 8 7 15 13 7 7 11 10 8 3 12 22 31 22 5 4 6 10 28 18 22 11 10 13 17 42 43 10 6 2 3 3 4 2 7 4 3 3 4 7 3 3 8 3 1 1 3 6 7 3 3 3 1 2 3 3 3 2 4 3 3 3 3 3 4 8 7 5 13 26 8 7 6 7 11 11 2 2 3 3 2 13 47 5 0 3 5 2 0 2 3 2 2 3 5 12 6 2 4 5 5 3 3 3 2 7 16 7 5 5 29 33 17 14 8 12 20 11 28 21 35 31 20 22 18 10 84 52 23 12 5 3 4 11 2 1 2 2 1 1 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 2 2 1 0 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 2 4 2 2 2 4 3 4 3 5 3 6 9 10 37 50 25 33 8 9 8 7 8 3 2 3 2 1 3 4 4 2 9 84 100 27 5 7 12 35 53 11 8 5 10 40 47 12 5 4 4 2 3 3 2 2 3 3 1 2 2 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 88 s 1H | 79 79 m 2H | 77 76 m 3H | 76 75 m 5H | 72 72 dt 1H J 9 29 | 69 68 m 2H | 60 60 d 1H J 29 | 45 45 t 2H J 37 | 42 41 td 2H J 9 37 | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCn1cc(CN2CCCCC2)c2cc(F)ccc21 | ir: 5 15 6 6 5 5 14 14 5 11 44 3 5 6 5 2 1 4 9 3 4 5 6 3 4 7 36 9 2 4 5 1 5 5 5 4 3 6 6 9 9 8 4 4 3 7 10 12 9 11 7 3 5 18 58 34 15 18 5 3 5 6 12 5 19 29 55 46 27 14 7 8 5 5 2 1 11 24 6 3 27 54 15 8 100 0 6 9 3 4 10 21 7 2 6 19 41 9 16 28 35 21 19 23 20 23 24 22 17 10 52 16 9 12 20 7 22 17 24 25 35 13 6 19 7 5 7 4 7 18 18 7 4 2 5 7 4 2 3 3 3 2 2 4 5 18 30 3 3 3 2 4 42 25 19 7 4 4 2 3 2 2 7 3 2 2 2 3 2 2 2 3 2 1 2 3 3 2 3 3 2 1 3 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 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 4 3 6 4 6 9 19 21 9 13 8 7 6 13 6 10 33 52 12 30 74 52 14 47 38 10 5 4 3 3 3 3 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 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 2 2 3 2 2 3 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; 1HNMR: 73 72 m 1H | 71 71 m 2H | 71 70 m 1H | 41 40 td 2H J 9 59 | 38 37 d 2H J 11 | 26 26 m 4H | 18 18 p 2H J 59 | 16 15 dtd 4H J 33 49 60 | 15 14 m 2H | 14 12 m 6H | 13 13 s 5H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNCCCCCC(=O)OCC | ir: 2 4 3 6 5 8 2 4 5 3 2 2 4 3 3 2 2 1 1 2 1 2 2 2 2 1 2 3 1 1 1 1 1 2 1 7 12 11 9 6 4 7 6 15 20 14 6 9 7 4 4 5 5 7 5 5 3 5 5 6 6 6 5 7 10 3 3 4 5 3 4 1 9 16 13 8 6 32 11 2 2 3 2 1 1 1 1 1 1 1 2 1 2 3 2 3 7 5 4 6 5 3 6 4 2 4 4 12 28 13 14 11 15 14 22 13 15 10 13 13 22 8 13 6 6 5 5 4 4 9 15 11 21 13 7 33 5 5 4 2 2 3 7 17 35 26 10 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 2 5 4 5 3 2 4 3 0 6 12 35 11 3 2 2 2 2 2 2 1 2 2 1 1 2 3 2 1 3 5 3 4 100 74 15 10 7 5 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; 1HNMR: 42 41 q 2H J 66 | 28 27 qd 2H J 40 60 | 27 27 q 2H J 54 | 23 23 t 2H J 85 | 20 19 tt 1H J 40 53 | 16 15 m 2H | 15 15 m 2H | 14 13 pd 2H J 15 74 | 13 12 t 3H J 66 | 12 11 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Oc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1 | ir: 12 8 12 9 10 8 8 2 7 3 4 12 8 13 13 5 2 5 11 6 24 3 2 0 2 2 3 6 4 6 4 3 3 3 23 15 2 2 1 1 8 13 3 3 2 3 2 1 1 1 2 2 3 4 15 40 43 10 3 2 1 1 1 1 2 6 3 8 11 8 2 2 3 5 2 5 1 1 1 1 1 0 1 1 0 0 1 1 2 2 2 3 4 2 1 1 5 2 7 46 6 4 6 20 8 3 1 1 1 0 1 0 5 3 2 15 17 17 7 16 3 2 5 3 7 6 7 4 1 1 1 1 9 7 1 1 1 1 2 9 2 1 3 28 8 13 16 12 1 20 35 12 15 13 5 3 1 14 44 5 1 1 2 49 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 0 1 1 1 0 1 3 6 2 10 100 32 16 9 2 2 2 2 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 m 2H | 78 78 d 1H J 84 | 77 76 d 1H J 95 | 73 73 m 3H | 73 72 dd 1H J 24 86 | 63 62 d 1H J 95 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(C2CC2)C(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C=O | ir: 1 3 3 1 2 2 3 2 2 2 3 2 5 2 5 5 2 3 3 2 4 7 3 1 1 1 1 2 5 5 2 1 3 20 2 1 1 2 6 4 7 2 1 1 1 3 2 1 1 2 2 2 6 6 6 1 2 3 7 2 2 2 2 2 3 5 2 2 3 4 3 3 8 27 6 4 8 8 24 56 30 23 10 3 18 17 6 13 13 4 2 6 5 5 3 2 2 4 4 2 3 1 1 5 10 4 5 27 17 22 6 5 6 3 4 3 3 20 6 7 8 9 11 3 5 2 3 3 3 1 3 2 5 5 2 5 5 5 9 17 5 5 5 4 3 9 4 2 2 3 2 4 2 2 3 12 3 2 1 2 72 4 2 3 1 1 2 4 9 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 3 6 2 2 2 3 4 5 4 5 3 4 12 14 10 62 33 17 16 5 4 8 11 4 7 16 100 17 5 3 1 3 2 2 2 2 2 2 1 2 3 6 3 4 3 1 2 2 2 1 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 99 99 dp 1H J 11 75 | 67 66 ddq 1H J 11 20 161 | 65 64 d 1H J 161 | 59 58 dp 1H J 15 75 | 45 45 s 1H | 29 28 dtdd 1H J 9 45 55 64 | 27 26 d 1H J 165 | 26 25 d 1H J 163 | 21 20 q 3H J 11 | 19 19 d 3H J 10 | 11 10 m 8H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CC(O)c1cc2cccnc2n1S(=O)(=O)c1ccccc1 | ir: 3 2 1 3 3 3 6 4 5 2 5 3 6 12 17 7 6 6 1 3 2 2 1 2 2 4 6 2 1 3 8 6 3 3 3 3 8 14 3 4 17 2 1 2 1 2 4 3 1 0 1 3 1 0 1 2 1 0 1 2 4 4 16 5 2 2 2 1 3 7 1 1 5 1 2 2 2 4 3 2 2 3 0 1 100 9 61 5 1 3 6 5 4 8 8 5 6 1 3 5 1 3 3 2 4 7 7 3 2 2 3 1 0 1 3 1 1 2 3 3 8 3 4 1 0 2 2 1 0 2 3 2 1 3 5 7 10 7 2 1 1 3 6 6 1 3 2 4 1 2 2 6 2 3 4 21 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 2 2 2 2 4 4 4 6 10 10 17 7 2 2 17 4 5 3 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 86 dd 1H J 18 35 | 83 83 dt 1H J 20 70 | 78 77 m 2H | 77 76 ddt 1H J 15 72 88 | 75 74 m 2H | 74 74 dd 1H J 35 70 | 73 73 m 1H | 49 48 m 1H | 37 37 d 1H J 44 | 20 19 ddd 1H J 69 77 126 | 18 17 m 2H | 10 9 d 3H J 63 | 9 8 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(N)nc2c1C(=O)CC(c1ccco1)C2 | ir: 1 0 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 2 1 1 1 3 4 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 0 1 0 1 0 0 1 1 1 1 0 1 1 1 1 2 2 4 18 3 0 0 3 1 100 3 0 9 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 1 0 1 1 2 1 0 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 2 2 1 0 0 0 0 1 0 0 0 1 1 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 t 1H J 16 | 64 63 m 1H | 63 63 dd 1H J 16 49 | 59 59 s 2H | 37 36 m 1H | 35 34 dd 1H J 70 167 | 33 32 dd 1H J 70 165 | 30 29 dd 1H J 77 167 | 27 26 dd 1H J 77 167 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2c(C)n[nH]c2-c2cc(Cl)c(F)cc2O)cc1 | ir: 19 16 53 59 15 25 17 36 50 12 12 7 8 6 6 5 7 6 7 10 5 5 5 5 5 6 4 4 4 5 4 5 6 6 5 3 5 6 17 10 5 6 5 3 6 8 6 4 8 22 34 34 23 21 8 0 62 30 7 9 9 12 9 10 12 10 25 22 42 26 15 17 10 6 6 6 7 5 5 6 4 9 16 35 25 14 13 8 11 13 5 5 5 5 4 12 9 99 24 12 21 15 11 14 9 5 4 5 5 4 5 7 8 30 30 5 4 7 12 8 8 5 4 18 21 6 8 7 4 4 4 4 5 17 9 6 4 4 11 4 6 8 4 3 7 13 19 12 6 8 13 91 74 13 5 13 7 5 4 4 4 4 11 21 5 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 5 4 5 4 4 4 6 4 5 5 6 7 11 9 7 44 38 44 11 6 5 8 13 9 100 54 4 7 7 5 3 6 6 12 5 5 5 5 6 5 8 40 34 66 85 12 6 4 5 4 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 75 74 d 1H J 48 | 73 73 m 3H | 70 69 m 3H | 68 67 d 1H J 122 | 38 38 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC1CCCCC1 | ir: 1 8 6 2 1 1 3 2 1 4 4 2 2 5 8 1 4 3 4 2 4 5 6 5 11 4 3 7 8 25 29 12 14 26 46 18 32 54 29 41 25 9 12 16 18 71 45 36 17 15 6 5 4 4 5 8 6 21 23 3 2 2 1 1 2 2 1 3 2 3 5 2 4 5 11 1 2 2 1 1 1 2 1 5 2 1 2 1 3 2 2 9 3 3 3 1 4 3 2 1 4 5 4 3 4 9 10 53 12 20 17 20 17 9 3 6 8 6 8 5 5 6 13 16 3 9 1 18 6 9 9 23 35 46 13 3 3 3 2 2 5 2 4 6 10 100 61 70 84 37 3 5 4 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 2 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 0 1 2 1 1 1 2 4 1 2 3 2 5 6 6 3 4 8 3 4 6 32 10 4 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 3 1 3 7 4 5 11 11 36 73 51 37 10 14 11 6 4 4 4 2 1 1 2 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 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: 78 77 d 1H J 86 | 62 62 d 1H J 84 | 44 43 m 1H | 43 43 dq 1H J 19 52 | 40 39 dp 1H J 48 82 | 36 35 m 2H | 23 22 m 1H | 23 22 m 1H | 22 21 m 1H | 20 20 m 1H | 19 16 m 6H | 15 14 m 6H | 13 12 d 3H J 64 | 11 11 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCc1ccc(Br)c(Cl)c1 | ir: 6 11 6 5 5 5 2 2 3 3 2 1 1 1 1 1 1 2 6 1 1 1 2 5 11 11 6 15 15 9 6 5 2 2 2 1 3 5 5 1 0 0 1 0 0 1 1 1 2 2 2 2 6 21 15 5 1 1 1 1 1 1 4 1 1 1 3 8 6 1 0 1 1 0 0 0 0 1 1 1 1 0 0 0 1 1 0 1 1 2 14 3 1 1 0 2 2 5 8 6 3 1 1 0 0 0 0 1 1 2 5 1 1 1 0 1 1 3 5 6 15 15 7 7 6 3 2 2 5 4 7 5 3 2 1 1 3 2 1 1 2 4 8 9 100 24 12 23 29 23 11 3 2 3 1 1 0 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 2 1 1 2 2 1 1 1 1 0 1 2 6 2 5 8 17 14 5 0 3 3 1 0 1 1 1 2 1 1 0 1 1 1 1 0 2 2 2 6 22 27 67 18 9 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 2H | 72 72 ddt 1H J 9 20 80 | 59 59 t 1H J 56 | 45 44 dt 2H J 9 56 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(=O)c1cc(F)ccc1Br | ir: 8 10 5 6 9 8 2 11 21 12 5 3 4 6 5 13 19 11 3 8 6 5 9 13 4 10 8 5 4 3 3 3 3 4 5 5 4 5 6 7 4 3 3 3 3 2 5 3 6 7 6 8 22 33 16 8 7 4 3 5 5 4 8 20 13 6 12 23 15 9 2 3 5 6 4 6 4 3 2 2 3 3 3 2 2 2 3 4 2 3 3 5 5 5 5 8 11 12 7 5 11 9 5 7 5 7 11 4 3 3 4 3 7 6 3 6 8 10 7 11 25 33 42 34 24 37 23 13 16 21 12 8 8 8 8 10 16 13 10 14 14 27 25 31 73 33 31 22 38 26 10 6 5 7 4 2 3 3 2 3 6 10 2 2 2 3 3 2 2 2 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 3 2 3 4 4 2 5 6 10 8 5 6 6 3 8 16 44 9 36 86 100 39 8 0 5 6 2 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 2 2; 1HNMR: 77 77 dd 1H J 46 77 | 76 76 dd 1H J 28 121 | 72 71 ddd 1H J 27 77 102 | 41 40 s 2H | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1cc(O)ccc1O | ir: 5 5 9 6 4 5 13 5 5 14 23 19 15 14 7 22 16 22 17 26 10 31 21 22 6 7 6 6 5 2 2 3 2 2 2 1 1 1 2 2 2 1 1 1 2 3 4 2 6 7 21 18 36 12 24 8 5 4 4 2 3 3 2 0 2 5 4 6 5 5 2 1 2 2 5 6 17 14 99 50 85 71 28 25 41 10 9 12 23 13 19 9 7 8 4 1 3 2 2 4 6 8 9 6 12 3 2 4 9 4 1 1 2 1 2 2 2 1 3 5 9 5 3 3 2 4 1 4 3 2 3 2 3 2 2 1 1 2 1 2 4 3 17 8 11 5 3 7 3 7 2 3 3 34 3 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 3 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 2 3 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 2 1 1 1 2 1 1 1 2 1 0 1 1 1 1 2 2 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 2 1 1 1 1 2 3 3 2 1 1 2 3 4 3 8 15 19 32 13 3 1 12 43 29 20 42 68 100 16 8 6 2 1 2 2 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 68 67 d 1H J 91 | 67 66 dt 1H J 9 21 | 66 65 dd 1H J 21 91 | 62 62 s 1H | 60 60 s 1H | 35 35 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)CCN(C)C)c3)cc12 | ir: 0 6 2 2 5 6 5 10 6 2 3 3 1 1 1 1 2 1 3 6 2 2 2 2 4 2 7 3 20 10 1 1 7 4 2 4 20 33 20 100 15 7 8 52 15 3 3 5 10 3 2 0 1 1 1 0 2 2 1 1 3 1 2 4 19 4 14 4 15 3 4 3 5 3 3 3 3 3 16 2 2 2 4 12 3 3 7 28 10 3 3 3 19 10 4 26 12 3 6 1 5 3 1 1 1 1 2 1 1 2 3 3 6 6 2 2 4 5 5 3 8 6 9 5 20 10 4 1 1 2 2 2 5 3 4 3 2 19 7 4 58 16 23 20 3 2 9 27 10 9 4 16 11 5 23 2 7 3 2 3 3 7 1 0 3 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 4 3 3 5 7 8 53 25 15 13 8 1 2 1 1 2 0 1 1 1 1 1 1 1 1 1 1 2 1 3 2 3 11 4 5 2 2 3 2 1 1 1 1 0 0 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 100 100 d 1H J 68 | 87 87 d 1H J 18 | 83 83 d 1H J 17 | 82 82 t 1H J 21 | 78 77 m 3H | 76 75 m 1H | 73 72 m 2H | 71 70 d 1H J 67 | 70 70 m 1H | 39 39 s 3H | 35 35 t 2H J 66 | 30 30 s 3H | 29 28 t 2H J 66 | 24 23 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1 | ir: 3 9 4 5 1 4 8 8 1 2 2 2 1 2 1 1 1 1 2 1 1 1 3 3 5 2 6 5 6 9 8 29 3 5 3 15 4 4 2 52 34 8 5 5 4 4 3 1 2 8 7 5 5 6 6 4 27 2 6 18 30 43 23 6 14 44 65 32 26 11 30 31 15 12 17 5 15 55 33 7 15 10 13 7 14 11 11 2 3 14 2 2 13 4 5 2 4 4 4 3 4 3 2 2 1 3 0 2 4 3 4 4 2 3 3 2 2 3 3 4 9 4 5 5 6 10 15 17 4 31 26 21 16 100 16 73 24 3 2 7 3 3 15 23 3 2 3 1 3 2 9 10 4 5 4 7 3 1 1 1 1 0 2 3 2 1 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 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 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 2 4 2 5 3 8 9 17 16 52 43 8 8 4 3 7 7 1 2 4 3 9 19 91 46 31 5 8 9 17 7 100 24 5 2 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 73 73 s 3H | 69 69 dd 1H J 21 83 | 68 67 d 1H J 21 | 67 67 d 1H J 84 | 59 59 s 2H | 38 37 d 1H J 124 | 37 36 ddt 1H J 17 36 64 | 35 34 d 1H J 123 | 32 30 m 2H | 28 27 ddd 1H J 32 50 123 | 22 22 d 2H J 51 | 22 21 dddd 1H J 18 32 50 130 | 20 18 m 4H | 18 17 m 2H | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1nc(COCc2ccccc2)[nH]c1I | ir: 2 4 1 4 8 11 11 3 4 2 4 4 3 1 1 1 1 7 3 6 6 4 2 1 1 1 2 7 2 7 12 12 3 2 1 2 1 3 12 16 22 5 4 4 2 4 5 2 4 2 2 3 4 3 1 1 1 2 1 4 4 3 2 3 8 15 39 38 28 13 6 7 11 4 5 5 7 6 8 5 15 19 5 1 3 1 2 7 7 8 28 32 12 6 5 8 41 22 15 7 4 5 1 1 2 4 19 36 6 4 7 9 6 3 3 4 2 2 3 7 5 14 12 26 4 4 4 4 2 1 1 2 2 2 10 28 13 2 1 1 2 3 9 87 30 14 5 3 1 1 2 8 14 3 1 1 1 1 2 0 1 1 1 0 1 1 1 0 1 0 0 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 1 1 1 0 0 1 0 1 0 0 1 0 1 1 0 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 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 2 1 1 1 2 1 3 10 11 5 6 7 2 4 2 7 3 18 4 42 100 49 19 7 0 4 5 3 4 5 4 82 91 25 11 2 0 2 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 74 73 m 6H | 47 46 t 2H J 8 | 46 45 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCCO)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1 | ir: 4 5 6 3 7 3 4 6 7 3 6 9 9 14 13 16 22 10 34 24 9 6 2 3 4 2 2 11 18 4 1 3 4 3 3 2 2 7 13 3 4 9 8 6 8 10 4 4 3 2 3 1 5 6 14 6 2 1 1 0 1 2 1 1 2 4 9 7 15 5 1 2 1 5 1 1 1 2 2 2 2 2 4 10 2 5 18 5 6 4 20 52 34 19 16 37 48 13 5 6 7 13 10 2 1 2 9 22 32 10 2 4 3 8 7 3 1 1 0 1 1 2 1 4 10 7 2 2 4 3 3 2 2 3 1 11 15 19 35 25 45 27 14 20 54 33 14 6 10 22 25 8 2 3 2 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 0 1 0 1 1 1 0 0 0 1 0 0 0 0 0 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 3 1 1 1 2 1 2 3 10 9 7 24 28 58 24 19 42 23 29 45 100 17 9 4 3 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 d 1H J 21 | 79 78 dd 1H J 21 83 | 78 78 d 1H J 84 | 43 42 m 2H | 39 38 dt 2H J 48 64 | 35 34 t 1H J 64 | 30 30 ddd 1H J 67 77 103 | 23 22 ddd 1H J 70 80 101 | 19 18 td 1H J 70 78 | 17 16 td 1H J 68 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N[C@H](c2cncc(C#Cc3cnccn3)c2)[C@@H](c2cccc(F)c2)O1 | ir: 1 1 0 1 4 2 1 21 37 16 7 5 10 9 17 25 2 4 2 2 2 2 1 1 3 2 2 3 2 2 2 3 2 18 15 3 5 5 9 32 54 41 4 5 4 7 21 13 17 5 3 1 1 1 4 5 2 1 4 9 2 1 2 2 7 7 9 10 14 5 6 15 11 5 7 7 6 3 5 4 6 3 3 2 1 1 1 2 2 6 3 2 1 1 2 2 1 5 4 1 1 1 5 2 1 3 2 2 2 3 9 34 32 27 11 5 3 9 11 2 8 3 14 12 3 7 9 7 5 2 2 2 3 4 6 12 7 3 3 4 11 9 3 0 0 3 1 0 0 3 2 24 8 8 48 100 26 9 16 5 5 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 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 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 2 3 3 2 1 4 7 15 39 29 8 4 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 3 3 4 23 39 22 11 4 4 2 7 3 2 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 87 m 1H | 87 87 s 1H | 87 86 m 2H | 82 81 d 1H J 24 | 79 78 dt 1H J 11 21 | 74 73 m 2H | 72 72 dt 1H J 20 119 | 71 70 m 1H | 70 69 d 1H J 73 | 57 57 d 1H J 65 | 55 54 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccc2cc(NNC(N)=O)ccc21 | ir: 2 3 1 1 1 1 2 2 1 1 2 3 5 5 6 5 3 4 3 6 1 2 2 1 2 3 2 4 5 4 2 8 6 2 1 5 7 23 4 3 17 7 11 2 1 4 2 1 1 2 1 0 4 3 5 5 2 1 1 0 1 1 1 0 1 1 2 4 3 2 1 0 1 3 1 1 3 3 1 1 1 1 1 0 1 2 1 1 1 1 1 1 1 2 3 1 1 1 1 1 2 3 1 1 9 9 1 1 1 2 0 1 1 1 0 1 1 1 1 1 2 2 1 1 1 2 4 8 1 1 0 1 2 1 4 6 11 28 3 3 13 14 4 2 1 1 5 3 7 4 2 2 4 3 3 7 5 5 42 100 11 1 1 2 4 1 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 2 3 6 9 5 5 5 13 3 1 1 0 1 1 1 0 1 1 1 7 22 10 2 5 4 13 11 19 14 9 15 10 5 36 26 12 1 2 2 1 1 1 0 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 91 90 d 1H J 62 | 89 89 d 1H J 62 | 75 75 d 1H J 81 | 72 72 dt 1H J 7 52 | 71 70 dd 1H J 22 81 | 70 69 t 1H J 22 | 63 63 dd 1H J 23 50 | 60 60 s 2H | 37 37 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnc2c3cc(NC(=O)CC(C)(C)C)ccc3ncn2c1=O | ir: 1 2 4 3 0 5 12 4 0 9 3 5 1 2 1 5 2 3 3 6 2 1 4 2 2 5 4 2 2 2 7 6 4 8 16 10 5 3 2 0 5 5 7 10 12 20 6 7 7 4 4 25 14 7 13 27 24 20 3 22 1 3 3 10 2 2 1 1 14 10 2 8 4 4 2 16 6 2 0 1 1 1 3 3 2 2 4 1 1 1 1 1 2 2 2 2 6 9 6 2 3 1 8 6 2 22 2 3 1 1 4 4 2 2 3 2 4 3 2 5 6 3 6 5 3 4 1 3 4 7 39 9 4 2 2 2 1 2 2 41 2 1 2 2 4 11 23 11 3 6 10 18 100 4 81 21 13 3 1 4 13 24 6 23 1 3 5 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 3 2 1 2 2 3 2 3 1 1 2 3 3 5 14 7 5 31 15 17 6 6 3 2 2 1 2 2 1 1 1 2 1 1 2 1 1 1 2 6 10 51 6 3 2 2 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 90 90 s 1H | 89 89 s 1H | 85 85 s 1H | 76 75 m 2H | 73 72 d 1H J 82 | 43 43 q 2H J 71 | 24 24 s 2H | 13 12 t 3H J 71 | 10 10 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc2oc(-c3cccc(-n4ccnc4)c3)c(OCc3ccccc3)c(=O)c2c1 | ir: 4 2 3 3 2 3 4 4 6 6 4 5 3 3 2 3 2 3 5 3 3 3 3 3 2 4 5 5 4 4 5 4 10 11 4 6 4 6 5 6 24 3 3 3 5 10 6 15 4 4 3 3 3 3 6 16 3 3 6 9 4 3 2 3 3 4 5 6 10 7 4 3 4 2 3 3 3 3 3 3 3 4 4 2 3 3 2 4 5 7 4 14 3 3 3 2 3 6 3 3 2 4 5 5 4 7 0 6 2 2 2 2 2 2 3 3 5 3 4 3 3 3 4 3 2 4 5 3 4 5 3 4 6 3 4 6 3 7 7 2 3 5 8 6 3 3 5 5 7 3 2 4 14 9 4 3 5 9 9 2 2 2 2 2 3 2 2 3 2 2 2 2 2 3 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 3 4 4 2 2 4 3 2 3 16 20 3 32 44 17 100 5 2 6 4 3 2 3 3 2 2 2 3 2 2 2 3 2 2 4 3 4 7 4 4 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; 1HNMR: 97 97 s 1H | 84 83 m 2H | 80 80 dd 1H J 17 38 | 79 79 m 2H | 78 77 m 2H | 77 76 d 1H J 91 | 75 74 dd 1H J 66 73 | 74 74 ddd 1H J 13 22 66 | 74 73 m 6H | 53 52 d 2H J 8 | 22 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H]1C[C@@H]([C@@H](COCc2ccccc2)OS(C)(=O)=O)OC1=O | ir: 9 4 2 18 10 12 24 21 14 4 1 7 5 2 7 9 4 7 1 3 5 2 3 7 12 10 2 16 14 10 27 19 8 3 9 13 10 3 13 63 56 4 7 9 9 6 9 3 5 4 6 4 10 6 8 7 7 13 18 8 6 5 5 7 12 16 7 11 12 10 14 45 100 32 23 12 5 0 7 4 3 4 8 6 4 3 2 3 49 6 9 9 2 4 9 7 5 11 8 4 3 5 22 29 9 9 7 6 3 4 11 4 0 11 15 19 11 6 8 17 7 19 17 7 2 3 9 3 2 4 4 2 2 4 12 57 5 4 6 3 3 6 6 26 25 61 17 5 3 3 3 9 4 4 3 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 3 5 4 3 2 3 3 5 3 5 11 7 4 15 76 54 47 35 38 12 7 7 6 3 1 3 3 2 1 2 3 1 1 3 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1; 1HNMR: 74 73 m 5H | 48 47 m 1H | 46 46 dt 1H J 8 120 | 46 44 m 2H | 40 39 dd 1H J 56 111 | 38 37 dd 1H J 57 110 | 30 30 s 2H | 27 26 m 1H | 24 23 ddd 1H J 40 80 137 | 21 20 dtd 1H J 18 61 136 | 18 17 m 1H | 15 14 dqd 1H J 60 72 147 | 10 9 td 3H J 15 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CCNc1cccc(Cl)c1)NC(=O)OC(C)(C)C | ir: 0 21 27 39 10 13 6 7 9 11 6 4 5 3 3 8 6 5 5 3 3 4 3 5 6 4 11 15 50 58 7 7 7 7 3 4 4 8 4 3 3 2 3 5 5 3 63 34 6 3 3 4 3 2 3 4 4 4 5 8 3 4 6 7 8 11 12 10 5 3 5 3 3 4 5 4 3 3 4 8 3 2 8 4 2 2 3 3 14 5 3 2 3 3 3 4 3 5 6 5 3 3 4 3 3 14 16 12 5 7 15 7 4 23 11 5 7 5 7 7 7 19 12 5 4 6 5 6 3 7 5 11 7 4 3 3 3 4 14 4 4 11 10 31 70 59 18 7 11 22 17 5 6 4 5 20 18 4 3 3 3 6 13 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 3 3 3 3 3 3 3 4 4 7 4 3 3 3 3 3 3 5 4 4 8 16 34 7 15 57 18 13 5 4 3 3 5 5 4 3 3 4 3 4 3 4 4 3 4 10 11 17 27 38 100 32 16 13 5 4 3 4 5 6 3 3 2 3 3 3 3 2 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 72 71 t 1H J 79 | 69 68 ddd 1H J 12 22 79 | 67 67 t 1H J 21 | 66 65 ddd 1H J 12 21 79 | 48 47 d 1H J 73 | 45 45 t 1H J 50 | 40 39 dh 1H J 57 71 | 34 34 dq 1H J 53 146 | 33 32 dq 1H J 52 146 | 19 18 dq 1H J 55 139 | 17 16 dq 1H J 55 139 | 14 14 s 8H | 12 11 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C(C)=O)csc1-c1ccc2c(c1)CCCC2 | ir: 1 4 4 5 0 10 3 2 8 9 5 2 1 2 3 3 3 7 7 11 7 17 5 5 3 6 3 1 2 4 4 1 6 4 5 1 4 13 43 40 15 9 7 2 5 4 3 1 2 5 18 6 37 69 18 9 20 40 27 69 25 1 4 3 5 19 83 20 7 4 6 40 45 14 3 1 4 3 3 2 2 2 2 1 3 4 4 5 89 8 4 5 11 47 16 1 3 7 3 1 4 3 0 1 5 3 11 12 12 6 5 15 15 5 6 11 19 9 18 18 9 14 2 25 88 20 9 8 2 3 2 11 2 2 5 4 40 34 43 10 10 3 12 8 7 66 6 4 3 7 21 39 23 12 26 32 1 3 2 3 1 1 4 11 2 1 1 2 2 0 1 3 1 0 1 3 1 1 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 4 3 2 5 9 8 7 6 6 4 7 11 19 34 47 36 27 77 100 62 12 32 16 7 4 1 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 77 77 s 1H | 72 71 dd 1H J 21 76 | 71 71 dt 1H J 8 77 | 71 70 dt 1H J 9 19 | 39 39 s 2H | 28 27 m 5H | 27 27 s 2H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCC#Cc1ncccc1F)Oc1cccc(Cl)c1 | ir: 4 2 2 3 6 6 3 14 4 3 2 3 3 3 1 2 3 1 2 3 3 1 2 5 3 7 6 9 12 10 9 11 8 6 4 6 7 8 17 16 11 6 6 5 7 8 26 27 31 6 3 6 3 0 2 4 4 3 3 5 46 34 59 7 3 1 14 11 6 11 3 4 2 1 3 4 3 4 4 6 2 1 3 4 10 12 19 14 5 2 3 2 2 12 16 9 9 5 5 3 2 1 3 3 1 4 6 5 4 9 4 3 1 5 10 12 2 4 6 10 12 8 6 6 8 6 4 11 18 4 6 2 2 11 12 10 3 10 33 36 21 9 6 16 43 37 21 8 5 5 5 14 8 21 19 46 25 7 4 5 14 4 3 1 2 3 2 1 1 3 2 1 2 2 2 1 2 3 1 1 2 3 2 1 2 3 1 1 2 8 1 1 2 2 1 1 2 2 1 1 2 2 1 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 2 3 3 6 4 6 4 4 3 4 3 5 5 11 7 10 61 70 100 45 5 6 2 4 6 4 3 2 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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: 84 83 dd 1H J 24 37 | 75 75 ddd 1H J 11 21 79 | 75 74 m 2H | 74 73 t 1H J 81 | 73 73 t 1H J 21 | 71 70 ddd 1H J 12 22 82 | 29 29 m 2H | 27 26 td 2H J 7 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2nc(N)nc(O)c2C1 | ir: 4 2 2 3 4 6 9 10 5 4 11 3 7 3 3 6 5 9 3 2 4 3 3 3 4 3 2 2 2 2 3 1 3 1 1 7 14 12 6 11 17 12 12 3 4 2 4 3 4 5 3 4 4 2 2 2 3 2 3 2 2 2 2 1 1 1 2 1 1 1 2 1 2 1 3 10 4 7 7 2 3 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 1 1 1 1 1 2 2 2 2 4 6 5 4 4 3 1 20 4 2 3 2 1 2 3 2 1 1 3 2 2 3 1 2 2 2 2 6 11 39 11 6 3 30 3 20 12 16 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 2 2 2 4 2 1 1 1 1 1 1 1 1 1 1 2 10 7 2 1 1 1 2 6 6 9 3 2 1 2 2 1 1 2 2 0 10 100 8 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 65 65 s 2H | 43 42 s 2H | 38 38 m 3H | 28 27 m 3H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Cl)ccc2c1O | ir: 12 4 6 6 3 4 4 5 5 4 6 3 2 4 3 6 2 3 3 24 6 6 2 1 1 2 2 0 2 2 2 1 1 4 4 2 4 4 4 1 1 2 1 1 1 3 4 7 2 7 3 2 3 1 4 44 30 3 3 2 9 12 5 2 7 4 5 8 19 13 9 6 14 19 6 8 3 2 4 8 5 2 6 7 13 91 9 9 6 5 27 11 6 3 3 4 5 5 8 2 2 4 14 8 5 3 1 2 27 7 1 3 4 7 8 3 6 5 3 5 5 16 5 6 3 4 1 9 15 8 8 3 6 3 3 3 2 3 2 3 3 1 2 9 25 17 9 3 14 2 1 2 4 1 1 7 2 3 18 4 1 1 1 1 1 1 1 1 4 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 6 10 2 2 1 2 3 2 2 2 3 3 5 19 15 6 34 80 27 19 9 0 3 3 3 8 100 9 2 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 1 0 1 1 2 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 81 80 m 2H | 75 75 t 1H J 21 | 74 74 m 1H | 73 73 dd 1H J 22 82 | 55 54 s 1H | 43 41 m 2H | 24 24 s 3H | 13 13 t 4H J 64 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)s2)ncc1Cl | ir: 6 6 4 5 5 5 5 3 3 3 4 4 5 5 8 5 6 8 5 7 10 6 6 6 6 7 5 16 5 5 4 4 5 12 14 27 20 23 16 6 16 30 14 6 3 7 5 5 9 7 5 4 4 3 3 4 3 4 5 4 4 8 6 5 4 6 8 10 12 14 13 4 3 3 5 5 4 4 8 10 15 3 18 13 10 3 8 4 4 3 4 11 7 5 6 4 2 5 13 28 41 5 0 3 10 34 6 3 4 3 4 4 5 5 19 7 6 7 15 15 11 9 8 5 3 4 8 9 3 3 3 9 39 17 15 7 4 32 24 4 4 3 3 3 9 4 3 4 3 2 3 5 6 3 100 5 15 4 4 8 24 4 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 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 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 4 3 3 3 3 3 3 3 3 6 5 5 15 22 20 8 7 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 89 89 s 1H | 81 81 s 1H | 79 78 dd 2H J 32 51 | 78 78 d 1H J 10 | 77 77 dd 2H J 31 50 | 54 53 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1Oc1ccccc1Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O | ir: 1 2 1 3 5 2 1 2 4 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 5 16 16 34 13 8 3 9 1 1 3 2 4 1 1 8 9 4 7 2 1 1 1 0 1 0 0 1 1 4 12 2 5 3 2 4 4 1 1 1 1 3 2 2 5 8 7 4 3 7 7 11 3 13 2 1 1 0 1 5 0 3 2 0 0 1 3 2 2 1 1 0 1 1 1 1 1 1 2 4 4 3 3 4 6 2 2 2 10 5 5 7 5 2 2 6 4 3 22 8 2 2 2 4 10 9 1 1 2 12 27 1 3 5 1 1 1 0 0 1 2 1 0 0 0 2 1 1 1 4 2 2 1 0 0 1 1 0 1 0 1 1 1 2 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 3 1 2 2 2 1 3 10 8 13 26 100 14 15 8 6 9 5 12 3 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 2H | 75 74 m 2H | 74 73 m 4H | 73 72 td 1H J 12 76 | 71 70 m 2H | 69 68 dd 1H J 12 79 | 52 52 d 2H J 10 | 42 41 p 1H J 59 | 22 22 s 2H | 14 13 m 2H | 11 10 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1 | ir: 2 2 2 2 2 4 2 1 1 2 2 2 6 2 2 1 2 1 1 2 2 1 2 4 22 9 4 1 1 3 8 11 3 2 2 2 3 0 4 56 100 11 5 0 2 6 2 2 2 3 2 1 2 3 12 3 2 2 2 1 2 4 4 1 1 2 2 5 4 3 5 1 2 2 1 2 2 3 1 1 2 2 1 1 2 2 1 1 2 4 2 2 4 4 2 2 2 8 2 2 3 2 1 2 2 1 1 1 2 2 2 2 3 6 2 2 2 2 3 6 7 10 19 3 4 21 15 5 16 4 1 2 3 2 2 3 3 8 2 3 3 2 3 79 6 5 11 14 6 5 5 3 3 3 3 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 3 2 2 2 1 2 2 3 3 8 5 8 27 5 4 3 1 1 2 1 1 2 2 1 1 2 3 2 2 4 3 2 2 2 6 5 28 29 11 6 4 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 d 1H J 22 | 78 77 m 2H | 76 75 d 1H J 82 | 41 41 d 2H J 62 | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1C(NC1=Nc3ccc(NC(=O)CN4CCOCC4)cc3CO1)CO2 | ir: 6 7 11 10 8 15 11 10 15 16 9 14 5 9 3 7 5 6 6 6 6 5 8 13 10 4 4 9 6 3 11 4 8 4 7 2 6 8 8 7 8 1 4 4 6 13 25 10 15 9 6 3 5 10 18 14 8 6 3 2 4 5 2 3 5 8 11 9 6 3 2 4 1 6 4 2 3 4 3 2 3 6 8 8 4 2 2 3 8 2 2 2 1 2 2 2 0 3 4 3 3 4 4 4 1 16 2 2 6 3 2 1 2 2 2 1 1 1 2 2 1 1 2 5 9 4 4 3 2 2 1 1 4 3 5 13 3 1 1 7 11 17 12 85 27 12 19 27 22 7 4 2 54 5 8 3 33 16 5 1 2 2 1 3 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 2 3 2 1 1 1 2 1 1 2 4 18 7 21 30 17 11 4 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 5 5 23 38 100 74 15 6 0 0 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 94 94 s 1H | 76 75 d 1H J 75 | 75 75 m 2H | 73 72 d 1H J 85 | 72 71 t 1H J 84 | 68 68 dd 1H J 9 84 | 67 66 dd 1H J 9 84 | 53 53 dt 1H J 27 75 | 51 50 d 2H J 9 | 46 45 dd 1H J 27 114 | 43 43 dd 1H J 29 114 | 39 38 s 3H | 37 36 m 4H | 33 33 s 2H | 26 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2ncnc(Oc3ccc(NC(=O)OC(C)c4ccccc4Cl)cc3)c2cc1OC | ir: 8 3 1 7 5 5 5 3 2 3 3 7 7 2 2 2 1 1 2 10 15 13 6 9 9 7 6 8 10 25 21 17 25 9 8 9 9 6 3 5 6 11 54 4 5 6 3 3 9 4 32 2 8 14 24 27 11 11 4 2 5 5 2 3 3 1 5 11 27 41 11 4 7 3 2 9 8 3 2 1 2 2 3 7 14 5 2 1 7 2 13 6 7 2 4 2 2 4 12 36 7 4 9 17 6 7 4 2 11 11 1 2 2 1 1 1 5 3 2 2 2 3 7 5 2 3 6 7 4 4 5 2 2 1 0 2 28 8 1 3 5 7 51 58 7 4 2 8 29 74 30 53 7 14 22 70 32 8 5 2 2 2 3 6 1 3 3 8 1 1 0 1 1 1 1 2 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 3 3 2 1 7 14 35 62 100 7 16 4 3 1 2 2 1 0 1 2 1 1 1 2 1 1 2 2 1 4 8 20 51 3 1 1 1 1 1 1 0 0 1 1 0 0 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 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 85 85 s 1H | 76 76 s 1H | 76 76 m 2H | 75 74 dd 1H J 18 74 | 74 74 ddd 1H J 6 18 73 | 73 72 m 6H | 71 71 s 1H | 62 61 m 1H | 39 39 s 3H | 39 38 s 3H | 17 17 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1c2n(c3c(F)cccc13)C[C@H](N=[N+]=[N-])CC2 | ir: 9 7 10 14 14 9 9 7 5 5 5 10 6 1 3 4 6 4 5 4 3 5 12 4 2 2 3 3 7 6 7 3 3 0 1 13 4 3 2 3 3 3 3 4 4 4 11 23 90 2 3 8 4 2 3 5 4 2 3 4 4 7 2 10 7 12 1 1 2 3 10 4 3 3 18 11 17 6 6 11 3 0 4 3 6 20 1 1 1 1 1 3 4 3 3 2 5 4 9 10 5 15 6 14 9 7 4 8 12 9 12 7 15 6 16 12 5 11 7 12 32 22 7 11 19 11 14 19 11 20 6 2 2 2 8 4 3 2 4 9 27 7 3 32 39 61 13 2 2 5 7 4 2 2 1 0 1 8 5 4 2 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 1 1 1 1 6 19 3 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 3 3 1 4 2 5 7 9 9 6 4 9 16 21 34 37 47 26 100 45 11 2 4 2 0 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 m 2H | 70 69 m 1H | 42 41 q 2H J 66 | 40 39 m 1H | 38 36 m 4H | 31 29 m 2H | 19 18 dddd 1H J 49 63 88 112 | 17 16 m 1H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1cccc(-n2nncc2Cc2ccccc2)c1Cl | ir: 2 1 2 3 2 3 6 4 6 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 9 15 22 4 4 8 11 25 29 86 45 12 2 4 5 5 24 24 33 5 1 3 3 1 0 1 2 1 0 1 2 1 0 1 3 4 7 7 7 2 0 1 4 5 1 3 4 3 1 2 6 10 12 11 0 1 5 5 8 4 5 3 1 4 9 4 3 3 2 1 1 2 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 1 4 1 2 5 8 4 2 2 2 2 2 9 4 4 5 6 5 4 7 10 3 20 6 38 33 5 4 2 1 1 2 3 3 5 4 19 13 2 0 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 3 2 1 0 1 2 4 2 11 16 81 100 80 5 5 4 2 2 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 80 79 d 1H J 10 | 75 74 dd 1H J 29 57 | 74 74 m 2H | 72 71 m 3H | 72 72 s 2H | 42 41 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccn2ccnc2c1)c1ccc(-c2ccccc2)s1 | ir: 5 5 5 9 8 10 11 9 37 11 25 15 16 17 11 30 8 7 9 12 14 15 13 5 6 2 3 13 5 24 29 4 7 7 14 9 6 8 14 13 84 16 11 41 16 8 5 11 5 11 6 15 8 11 4 11 6 12 9 0 9 46 18 11 4 6 11 5 14 32 14 12 7 4 5 4 9 27 17 7 6 7 4 3 5 3 3 2 2 4 5 3 6 12 33 12 8 18 24 11 10 3 2 3 4 18 4 2 2 5 5 3 2 7 7 8 7 4 17 12 9 9 10 6 11 8 3 4 6 3 3 4 21 7 4 36 9 4 3 3 10 10 18 12 19 38 44 18 7 6 9 6 11 43 14 4 2 2 4 3 2 2 2 16 4 2 13 11 3 2 2 2 11 2 2 2 2 1 2 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 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 1 2 2 2 2 2 3 2 1 3 2 1 2 5 7 5 5 3 4 6 5 10 14 24 69 71 65 100 82 7 12 14 6 2 3 4 2 3 2 2 2 2 2 2 2 3 3 4 4 6 13 12 7 13 10 6 4 2 2 1 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 89 89 d 1H J 77 | 84 83 t 1H J 48 | 79 78 d 1H J 42 | 78 78 m 3H | 78 77 d 1H J 42 | 75 74 m 3H | 74 74 d 1H J 70 | 73 73 q 1H J 15 | 69 69 dq 1H J 9 75 | 44 44 dt 2H J 11 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(C=C2c3ccccc3NS2(=O)=O)cc1 | ir: 3 4 4 9 8 6 4 6 7 7 9 12 11 8 10 7 3 3 4 3 4 4 4 5 4 5 4 5 5 7 10 5 11 10 8 7 5 2 6 9 9 39 100 27 3 9 5 2 5 8 5 0 11 25 23 33 16 2 5 6 5 9 7 7 7 6 7 9 7 6 4 6 11 6 4 5 4 3 4 3 3 5 6 5 7 54 19 11 6 4 5 4 5 9 14 8 12 17 12 21 19 11 10 12 4 4 3 3 4 4 3 5 7 18 11 9 11 10 9 5 6 10 5 8 12 11 5 4 5 4 3 4 4 3 3 4 4 7 8 6 9 10 11 32 55 26 17 19 9 9 12 6 8 7 5 4 3 3 3 4 7 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 4 4 3 4 4 5 5 4 3 4 5 6 7 22 25 28 18 9 4 4 5 5 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 42 54 14 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 93 93 s 1H | 77 76 s 1H | 75 75 td 1H J 16 79 | 75 74 m 2H | 73 73 dd 1H J 15 82 | 73 72 dd 1H J 14 79 | 72 71 td 1H J 14 80 | 71 71 m 2H | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncc(Br)cc1-c1ccc(C(=O)O)c(F)c1 | ir: 5 9 10 12 10 4 4 3 3 3 4 6 5 19 18 8 8 9 16 11 10 22 34 44 29 8 8 4 5 2 3 5 3 4 4 5 6 19 29 21 35 15 7 2 4 3 4 3 4 6 5 1 2 2 8 17 7 5 2 2 2 3 2 5 8 15 13 12 11 5 8 2 5 3 4 4 19 9 11 8 16 5 2 2 2 2 2 3 4 4 3 2 2 10 9 9 2 3 8 4 2 2 1 1 2 2 1 1 1 1 2 8 3 2 3 1 3 6 5 11 33 3 4 3 1 1 1 1 2 2 3 14 3 3 2 2 1 1 2 3 5 6 30 24 10 38 20 6 11 23 42 29 18 8 17 10 5 24 9 10 1 1 3 32 7 0 1 2 1 0 1 1 1 1 1 1 2 1 1 2 1 0 1 1 1 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 1 0 0 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 2 1 1 2 1 2 2 1 2 2 2 5 5 9 21 19 5 1 2 2 1 4 54 100 43 13 3 1 1 1 4 13 25 14 2 2 1 1 1 2 0 0 4 57 99 18 2 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 2 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1; 1HNMR: 82 82 d 1H J 16 | 80 79 m 2H | 76 76 dd 1H J 22 95 | 74 73 dd 1H J 21 121 | 65 64 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1c(C)c(Sc2ccc(S(C)(=O)=O)cc2Cl)n2cc(F)c(Cl)cc12 | ir: 0 13 5 6 16 5 12 15 7 4 1 2 3 3 4 1 3 23 21 2 7 3 3 1 1 1 2 2 2 2 2 0 1 9 5 7 79 3 3 4 1 2 1 0 1 2 1 1 2 4 8 4 7 4 6 46 18 15 7 1 2 4 11 23 11 33 32 6 13 2 4 10 26 47 13 10 7 21 9 1 5 9 3 5 28 36 100 5 4 4 3 11 14 9 6 10 8 12 25 4 6 6 3 7 3 16 21 3 2 6 5 3 1 5 7 3 7 6 11 20 13 24 35 10 19 10 3 7 11 6 2 3 6 13 4 3 3 44 4 0 2 7 13 26 100 22 15 13 41 5 4 1 6 29 5 3 2 2 1 12 1 4 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 2 3 3 4 2 2 2 6 2 5 2 5 5 19 23 37 26 43 66 39 37 67 45 12 3 5 2 1 1 3 1 1 1 2 1 0 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 78 78 m 1H | 78 78 s 1H | 76 75 m 2H | 74 73 d 1H J 44 | 42 41 q 2H J 66 | 39 39 s 2H | 33 33 s 3H | 23 23 s 3H | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(OCc2c(-c3ccc(Cl)cn3)noc2C)nc1 | ir: 4 5 22 10 10 5 1 4 3 3 2 2 2 3 3 3 5 2 2 2 11 3 3 2 2 2 3 6 5 2 2 2 2 5 13 26 20 5 3 3 2 1 3 3 2 0 2 5 2 2 5 9 9 100 30 7 6 6 4 0 2 3 2 2 2 3 2 3 5 23 34 4 3 3 1 2 2 2 2 3 3 2 1 1 2 3 3 3 2 5 14 3 3 3 4 2 3 2 1 2 2 2 1 3 12 2 1 2 3 4 9 2 3 2 3 51 11 5 9 4 3 5 3 3 5 7 30 14 2 4 4 2 3 3 4 4 8 11 11 19 9 4 6 16 20 6 4 3 5 7 4 22 14 11 13 6 2 1 1 2 7 50 3 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 3 2 2 2 2 2 2 3 3 6 6 11 13 21 19 16 6 3 3 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 m 1H | 87 86 d 1H J 19 | 81 81 dd 1H J 18 82 | 78 78 m 2H | 70 70 d 1H J 83 | 55 55 s 2H | 39 39 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)(C)Cn1cc(I)cn1 | ir: 13 4 1 3 8 4 3 5 6 2 2 3 3 2 1 4 4 17 5 8 6 3 5 4 3 1 1 2 2 1 1 2 2 0 2 4 7 5 5 12 42 20 8 7 3 1 4 5 20 17 5 7 10 5 3 6 10 24 28 29 9 24 44 39 33 35 36 4 7 2 3 3 8 43 53 16 8 3 3 5 4 4 14 27 8 24 21 11 8 12 22 10 3 3 6 7 5 3 6 6 4 3 29 32 8 5 3 3 4 3 5 14 18 9 36 14 7 9 35 46 75 82 36 19 27 17 19 19 35 32 17 7 5 3 7 7 13 9 5 6 5 5 7 37 35 4 4 1 2 3 2 1 1 3 2 1 1 2 2 0 1 2 2 0 2 3 2 0 1 2 2 0 2 3 2 1 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 2 0 1 2 1 1 1 2 1 0 1 3 1 0 2 2 1 0 1 3 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 2 1 3 3 1 1 3 3 2 2 3 4 3 24 23 11 4 15 8 5 11 23 21 68 100 82 74 34 81 37 7 8 4 4 4 2 3 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 75 75 m 2H | 41 40 d 2H J 7 | 37 36 s 3H | 14 13 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cc2c(cn1)c(=O)n1nc(C)cc1n2C | ir: 17 14 9 6 3 8 11 6 4 7 7 6 12 23 9 6 5 9 18 11 8 6 6 7 5 6 6 4 5 8 6 6 10 17 10 9 5 7 6 6 10 21 12 22 98 36 10 0 4 8 6 2 6 9 11 25 30 22 9 2 8 13 28 37 20 42 18 12 19 33 38 19 18 19 10 8 7 8 8 9 8 9 11 7 8 10 8 7 11 12 5 6 7 17 13 9 7 6 4 4 7 5 3 5 6 5 5 7 9 13 4 7 14 9 5 9 11 7 9 10 11 6 4 9 10 9 5 10 12 5 7 13 18 51 19 25 12 7 7 12 8 7 5 6 6 5 25 14 6 4 4 7 6 5 6 7 6 33 71 19 9 8 18 90 100 12 7 8 5 3 5 7 5 3 5 7 5 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 5 4 4 5 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 7 6 4 5 7 5 4 6 6 7 6 9 7 9 13 16 22 19 52 30 29 14 5 7 7 5 3 5 7 4 3 5 7 4 4 5 6 4 4 5 5 4 3 5 5 4 4 5 5 4 4 5 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 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 4 6 5 3 4 6 5 3 4 6 5 3 4 6; 1HNMR: 89 88 s 1H | 72 72 s 1H | 62 62 s 1H | 38 38 s 3H | 25 25 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(-c4nnn[nH]4)ccc32)CC1 | ir: 2 2 4 4 5 7 9 8 26 4 12 12 9 4 2 2 1 2 1 1 1 1 1 3 2 1 1 1 1 1 1 1 3 2 2 4 2 10 12 4 3 2 18 33 12 13 2 3 2 0 1 2 1 1 2 6 1 0 1 1 1 0 2 2 1 0 1 1 4 2 1 1 0 0 1 1 1 2 1 1 0 0 1 1 1 0 1 1 1 11 3 1 0 0 1 2 0 1 1 1 0 1 2 2 6 3 2 1 1 3 8 5 3 3 5 1 4 2 7 6 6 4 2 5 2 5 4 5 1 3 2 7 36 6 9 2 2 4 9 4 1 1 1 1 2 9 6 0 1 3 34 37 6 10 3 6 1 2 2 100 11 2 2 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 2 4 8 6 8 5 6 3 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 3 3 5 8 36 13 34 8 7 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 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 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 84 84 d 1H J 24 | 79 78 dd 1H J 22 88 | 76 75 d 1H J 88 | 45 45 p 1H J 57 | 38 37 ddd 3H J 54 82 123 | 34 33 ddd 3H J 53 81 123 | 23 22 ddt 3H J 55 81 121 | 21 20 ddt 3H J 55 81 121 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)COc1cccc(C(=O)NCc2ccccn2)c1 | ir: 4 10 3 9 11 11 3 4 5 7 11 4 4 4 3 3 3 3 3 4 2 3 4 4 6 4 8 3 7 6 4 3 3 4 5 2 4 8 18 100 27 0 4 6 4 8 4 7 8 3 6 6 6 5 21 15 4 2 3 4 2 4 4 4 11 3 4 7 9 7 8 4 3 2 3 3 3 3 4 13 5 4 4 4 2 2 3 3 2 12 3 3 2 3 4 4 3 4 4 3 2 2 3 3 3 7 5 11 4 3 3 3 2 3 6 3 3 4 5 6 12 7 8 9 7 6 7 10 8 9 7 5 5 4 26 25 10 5 5 5 18 6 7 7 13 16 15 30 9 5 4 2 4 6 6 3 6 12 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 2 2 2 3 3 2 3 3 3 2 3 3 4 3 3 4 4 3 5 8 16 6 13 24 16 5 4 3 3 2 3 3 2 2 2 3 2 2 3 4 3 3 3 3 3 2 4 24 23 7 4 3 3 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 85 84 dd 1H J 17 41 | 82 82 t 1H J 55 | 77 76 td 1H J 16 75 | 75 75 ddd 1H J 10 21 81 | 74 73 m 3H | 72 72 ddd 1H J 14 41 73 | 70 70 ddd 1H J 9 18 81 | 47 47 s 2H | 47 46 dd 2H J 8 54 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCOc2c1c(Cl)nn1c(-c3ccc(O)cc3)nnc21 | ir: 5 3 2 2 3 3 2 4 3 3 4 6 4 2 6 4 1 2 2 3 2 1 2 2 1 1 1 1 1 1 1 2 4 3 2 1 4 6 2 2 2 1 1 1 1 1 1 1 1 1 1 3 4 5 18 32 3 11 2 0 1 2 2 3 2 5 2 2 1 17 1 1 1 2 5 3 3 5 8 41 23 16 5 3 4 4 7 24 7 3 4 2 3 7 4 3 1 1 1 1 1 1 1 2 1 1 9 1 0 1 1 1 0 1 1 1 1 17 5 6 2 4 3 4 3 1 1 3 4 1 1 1 1 1 1 1 0 1 17 1 1 1 1 0 1 1 1 1 3 52 7 3 5 2 1 2 8 1 1 1 1 1 2 0 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 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 1 0 1 1 0 2 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 3 6 2 13 14 13 1 3 2 2 10 43 100 32 16 2 2 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 90 89 s 1H | 79 78 m 2H | 70 70 m 2H | 43 43 m 2H | 38 37 m 2H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1nc(Cl)c(C#N)c(-c2ccc(Cl)c(Cl)c2)n1 | ir: 1 0 0 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 2 1 1 0 1 2 1 0 0 1 1 0 1 1 2 0 0 1 1 1 1 2 1 0 0 1 0 0 0 1 1 0 1 8 41 14 13 5 1 1 1 1 1 1 2 1 1 0 1 1 0 3 1 0 1 1 2 1 1 1 2 1 0 0 1 1 0 0 1 1 3 1 1 1 2 1 1 1 0 0 0 0 0 1 1 2 1 2 2 1 1 0 0 1 2 1 1 0 0 1 1 1 1 1 2 1 2 1 0 0 1 1 1 0 1 0 1 1 1 6 1 0 1 0 1 3 9 100 21 1 2 6 14 1 2 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 1 1 4 3 10 14 10 3 2 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 d 1H J 87 | 76 76 d 1H J 21 | 76 75 dd 1H J 21 87 | 34 33 p 1H J 65 | 13 13 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2ccoc12 | ir: 7 11 10 4 15 6 1 1 2 2 7 3 5 6 2 6 24 7 4 2 3 4 7 3 6 6 11 2 4 4 3 18 9 3 2 6 7 7 64 33 64 22 18 6 7 4 3 1 5 13 12 5 3 5 4 0 2 3 2 0 1 4 2 2 2 5 5 4 12 7 7 2 8 10 9 3 5 4 4 2 15 35 27 11 22 7 9 8 6 26 4 4 22 10 2 10 7 7 6 10 10 25 8 10 33 74 10 9 2 1 2 2 2 2 1 1 2 2 2 3 4 2 2 3 6 3 3 5 2 17 6 10 9 8 7 77 5 3 2 1 2 4 7 13 4 2 16 7 3 3 3 9 5 9 100 8 85 18 5 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 0 0 1 1 0 0 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 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 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 2 0 2 1 1 2 3 2 2 2 3 3 3 7 8 17 4 78 17 49 18 10 7 5 2 2 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 s 1H | 79 78 d 1H J 15 | 73 72 m 5H | 72 71 d 1H J 15 | 40 39 tdt 1H J 16 41 68 | 37 36 m 2H | 32 32 d 3H J 15 | 31 31 dd 1H J 67 105 | 29 28 dd 1H J 40 104 | 28 27 ddd 1H J 57 84 119 | 27 26 ddd 1H J 58 86 121 | 21 20 pdd 1H J 34 61 73 | 18 17 ddt 1H J 60 84 120 | 16 16 dddd 1H J 34 58 84 119 | 10 9 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn2c(C3=CCCCC3)c(-c3ccccc3)nc2s1 | ir: 1 1 1 1 4 2 1 4 4 2 1 4 4 8 13 2 2 1 1 3 2 1 0 3 1 1 2 2 2 1 1 3 21 23 15 2 3 5 3 13 54 72 30 3 2 2 4 4 21 2 2 15 3 2 3 6 20 8 3 2 2 10 4 19 6 3 4 10 7 5 9 4 10 4 6 6 3 3 5 4 5 5 6 3 1 1 1 1 0 1 2 2 1 2 2 1 0 1 1 1 0 1 7 5 2 1 2 2 9 8 14 11 15 8 19 34 52 26 15 32 14 10 13 14 13 10 5 4 10 6 8 23 18 38 11 11 3 2 2 1 1 1 1 2 6 13 10 3 3 3 32 11 4 2 1 0 2 2 1 0 1 2 1 4 1 6 20 21 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 1 1 2 1 1 3 1 1 2 2 2 4 2 4 7 11 13 8 10 9 5 6 7 3 10 8 86 46 67 100 47 17 13 6 11 5 3 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 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; 1HNMR: 84 84 s 1H | 75 75 m 2H | 74 74 tt 1H J 14 73 | 69 68 m 2H | 62 61 tq 1H J 9 39 | 44 43 q 2H J 71 | 29 28 ddt 2H J 10 55 65 | 21 20 dddd 2H J 10 20 41 86 | 18 17 m 2H | 17 16 m 2H | 14 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(C(=O)CCc2c[nH]c3c2C(=O)CCC3)CC1 | ir: 13 10 6 6 6 5 7 10 6 7 6 10 10 24 27 10 9 7 11 11 9 9 10 9 7 9 11 17 11 9 10 8 7 6 6 7 6 8 7 6 7 8 10 47 17 7 7 15 15 7 18 12 11 10 9 10 12 7 6 9 7 6 7 11 8 7 9 22 13 12 7 10 8 6 8 9 8 8 9 14 39 12 9 7 7 9 10 7 6 6 14 7 9 7 6 7 13 22 14 15 20 12 9 7 6 8 10 18 11 14 12 8 14 10 11 13 13 10 13 19 17 8 10 11 10 8 8 11 9 9 7 7 10 10 8 7 22 20 18 9 7 9 9 10 8 9 18 36 18 16 9 7 16 11 11 0 100 7 5 9 6 3 5 7 6 4 5 6 5 5 5 6 5 4 5 6 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 5 7 7 8 9 10 7 7 6 7 8 19 29 10 8 6 7 10 16 13 9 7 6 6 5 5 5 6 5 5 5 5 5 5 6 6 6 6 9 14 19 47 24 9 10 6 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 5 5 5 5 5; 1HNMR: 97 97 d 1H J 73 | 67 66 dt 1H J 10 74 | 34 34 m 4H | 32 32 td 2H J 8 78 | 29 28 m 2H | 27 26 m 4H | 25 25 s 2H | 23 23 m 4H | 21 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CN1C(=O)C2(COCCOC2)N(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1 | ir: 2 17 6 1 5 3 4 8 8 6 10 19 30 31 56 5 3 5 4 4 4 5 23 3 2 9 7 2 4 4 8 2 10 27 5 15 7 2 9 6 10 62 5 13 5 3 3 4 5 3 2 0 2 2 2 3 6 5 6 1 4 9 7 5 17 7 7 9 4 19 2 1 5 10 2 3 5 13 5 3 10 12 3 1 2 2 1 1 3 5 11 10 5 4 5 8 8 7 7 5 10 9 3 4 4 4 0 1 9 3 3 4 4 5 3 2 4 7 15 22 29 19 12 18 23 15 7 30 23 10 19 21 18 9 12 39 13 6 23 9 21 16 9 39 27 22 8 11 64 3 6 27 6 3 1 2 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 3 5 2 4 5 5 7 5 3 5 8 6 9 12 37 38 20 100 24 20 5 0 2 4 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 72 m 6H | 46 46 ddd 1H J 8 34 47 | 43 42 d 1H J 141 | 42 41 d 1H J 143 | 41 39 m 4H | 38 37 m 10H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(C2C=CCCC2)CCCN1Cc1ccccc1 | ir: 4 2 1 2 4 3 3 2 3 2 1 4 5 3 1 3 2 1 1 2 2 1 1 2 2 1 1 4 8 16 40 20 16 4 11 17 9 17 10 8 6 13 5 3 5 1 2 3 2 1 2 3 5 6 3 5 2 0 2 2 1 0 2 3 2 1 2 4 9 2 2 3 1 1 2 3 2 2 6 4 1 1 2 3 2 2 3 4 5 7 5 4 1 1 2 2 1 6 9 3 2 2 3 4 2 2 5 5 3 3 7 4 6 7 17 4 1 7 7 10 5 5 5 3 3 8 5 4 4 3 4 2 2 5 7 11 10 8 7 8 3 4 7 10 6 6 3 6 100 40 4 2 2 3 3 3 3 2 2 0 1 2 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 3 4 5 1 4 4 5 4 4 7 18 12 22 60 18 7 4 3 2 1 2 3 2 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 74 72 m 5H | 57 56 m 2H | 45 44 m 2H | 35 33 m 2H | 26 25 m 1H | 23 22 dtd 1H J 17 64 93 | 22 21 m 2H | 20 14 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC[C@H]1O[C@H](c2ccc(N)cc2)C=C[C@@H]1OC(C)=O | ir: 70 57 15 27 11 16 11 12 4 5 7 7 5 5 6 9 14 9 20 11 3 8 6 8 5 9 5 5 5 5 6 5 9 5 13 13 5 5 5 5 9 10 13 5 4 6 7 7 6 7 6 2 4 12 17 0 47 2 6 6 5 5 7 8 5 5 11 14 10 7 10 6 4 6 5 8 6 6 24 9 5 6 6 4 4 5 4 7 4 30 9 4 4 3 3 4 9 6 7 14 30 14 9 7 7 5 17 5 5 4 6 6 5 6 9 7 6 13 11 7 9 16 48 15 20 20 7 6 8 4 3 4 5 4 3 5 5 6 11 5 4 3 2 12 63 8 6 3 3 5 12 4 15 9 12 25 99 33 8 5 3 3 4 100 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 4 5 5 4 4 6 5 5 8 5 7 14 6 15 21 24 52 61 15 6 8 6 4 3 3 4 4 3 3 3 3 2 3 4 2 20 20 6 4 4 3 3 3 4 3 6 4 48 23 4 8 5 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 3; 1HNMR: 72 71 m 2H | 67 66 m 2H | 62 61 ddd 1H J 17 63 104 | 58 58 ddt 1H J 17 68 104 | 53 52 m 2H | 44 44 dd 1H J 57 117 | 44 44 s 2H | 42 41 dd 1H J 57 117 | 41 40 dtdd 1H J 17 38 55 73 | 21 21 s 3H | 21 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC1CCN(c2cc(C(F)(F)F)ccn2)C1=O | ir: 6 6 3 4 5 6 9 8 6 5 4 5 6 7 5 8 14 26 8 38 21 18 79 56 15 4 4 7 5 6 10 8 64 28 72 39 9 11 7 20 29 9 7 18 15 34 42 24 27 19 24 20 10 7 7 9 6 7 7 17 16 11 26 39 12 12 30 81 30 16 8 12 9 11 19 12 5 5 6 22 23 9 7 9 6 6 6 7 5 5 5 5 4 24 40 5 5 6 19 26 18 5 6 5 8 10 32 23 14 15 8 34 60 87 93 87 16 27 23 10 5 6 9 10 15 14 22 9 7 15 34 19 11 8 29 22 5 7 20 9 4 6 6 4 3 15 9 12 14 57 62 10 8 8 7 4 5 6 6 8 10 16 39 14 7 7 5 3 4 5 4 3 4 6 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 5 3 4 5 4 3 4 5 4 3 4 5 4 2 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 5 4 3 3 5 4 3 3 5 5 3 4 5 5 4 4 5 5 4 5 10 7 7 7 13 8 10 9 21 35 0 11 37 67 17 8 8 7 5 8 8 5 4 5 5 5 4 5 6 8 7 84 100 11 10 7 7 4 5 5 5 3 3 5 5 3 3 5 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 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 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 85 84 d 1H J 39 | 75 75 ddq 1H J 10 20 41 | 74 73 d 1H J 22 | 44 43 p 1H J 52 | 40 39 ddd 1H J 60 79 141 | 39 38 ddd 1H J 61 80 144 | 37 36 ddq 1H J 15 32 81 | 24 24 dd 3H J 15 51 | 21 20 dddd 1H J 33 60 79 125 | 19 18 dddd 1H J 34 62 81 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(O)n(C)n1 | ir: 7 4 2 4 5 4 3 3 6 20 21 7 16 4 3 3 5 3 2 3 3 4 3 3 4 3 4 4 3 3 3 4 3 3 3 3 3 3 4 8 6 3 3 3 3 3 3 3 3 2 3 4 3 3 3 3 3 3 3 4 3 3 3 4 4 4 4 5 4 7 10 14 16 32 7 6 5 3 3 4 3 6 3 15 8 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 8 5 6 3 3 3 4 6 3 3 4 4 3 3 3 7 5 5 4 3 3 3 3 2 4 2 35 3 3 3 3 3 4 8 4 13 2 2 3 3 2 2 3 3 2 2 3 3 0 16 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 4 3 3 4 3 3 5 10 7 4 4 9 12 10 6 3 2 29 6 100 1 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 4 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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; 1HNMR: 81 80 s 1H | 46 46 s 1H | 43 43 q 2H J 67 | 36 36 s 3H | 14 13 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3o2)cc1 | ir: 2 1 2 2 1 3 2 1 1 1 2 1 1 2 5 3 5 5 6 2 1 5 3 9 4 4 19 6 3 8 3 2 2 2 1 1 1 2 2 14 22 6 6 7 1 3 4 1 2 1 1 1 1 3 2 4 3 2 3 2 1 4 1 1 1 1 1 1 1 3 1 1 2 2 1 3 1 1 1 0 0 1 0 1 1 1 0 0 0 1 1 1 1 1 1 3 2 4 7 1 1 1 1 6 5 1 1 1 0 1 1 0 0 0 0 1 1 1 1 1 1 2 2 2 1 5 2 1 1 3 5 0 7 1 1 1 1 1 2 5 1 1 1 4 4 1 3 4 1 5 8 27 28 11 4 32 13 33 2 0 4 1 0 1 13 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 5 33 6 5 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 7 5 1 1 1 2 9 10 14 6 3 3 2 100 4 1 1 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 s 1H | 80 80 s 1H | 77 77 dd 1H J 14 87 | 76 74 m 6H | 74 73 m 2H | 66 65 s 2H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2)Oc1ccccc1 | ir: 2 2 2 4 2 3 1 2 1 2 2 2 3 4 6 1 2 2 2 2 4 5 14 3 5 2 2 4 3 5 8 6 1 4 2 2 4 3 4 8 12 6 6 6 4 2 1 3 14 34 10 4 5 14 15 59 3 8 7 3 3 3 2 0 5 11 4 4 12 11 2 2 0 0 1 1 1 1 6 1 1 1 1 1 1 1 2 2 1 4 0 1 5 1 2 1 1 2 8 7 1 3 1 1 2 1 1 1 0 1 2 1 0 2 2 2 2 1 2 8 3 11 3 4 2 4 3 1 2 2 1 1 1 1 6 11 6 37 4 1 1 4 6 9 18 36 4 6 11 32 38 12 10 14 34 11 8 7 1 7 0 2 2 6 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 4 12 12 45 41 9 8 5 3 1 1 2 1 1 1 2 1 1 2 2 1 2 2 3 5 6 21 100 25 18 9 4 3 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 80 79 t 1H J 56 | 79 79 d 1H J 25 | 77 77 d 1H J 83 | 76 74 m 4H | 73 72 m 2H | 69 69 dt 1H J 9 17 | 69 68 m 2H | 59 59 s 2H | 45 44 dt 2H J 8 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(N2CCN(C(=O)c3ccc(N4CCOC4=O)cc3)CC2)c(C)c1 | ir: 5 5 10 6 3 3 1 6 11 2 5 2 3 1 1 7 6 7 3 4 8 5 1 2 2 1 1 4 5 2 3 3 11 6 7 10 26 68 44 57 38 37 18 8 5 5 2 4 6 5 10 9 21 22 35 43 17 24 11 8 10 11 3 5 5 4 4 13 23 9 6 9 6 1 3 2 2 1 2 2 2 27 29 18 8 11 23 17 19 6 8 5 3 4 2 7 7 15 2 4 4 3 6 22 10 12 5 3 5 10 14 8 16 9 12 4 11 15 14 10 13 27 35 25 21 22 7 6 11 14 34 7 4 15 18 17 4 5 12 44 35 3 7 2 15 31 98 49 13 37 25 47 100 20 42 5 6 3 2 4 10 2 10 12 1 2 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 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 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 0 1 1 0 1 1 1 1 1 1 1 1 3 2 3 2 4 6 8 3 2 3 3 3 8 12 13 1 34 45 34 22 11 4 3 4 2 2 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 78 78 m 3H | 76 75 m 2H | 71 71 m 1H | 44 43 m 2H | 41 40 m 2H | 37 36 m 4H | 36 36 m 4H | 24 23 d 3H J 8 | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](N1CCN(C(=S)Nc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | ir: 4 4 4 2 3 3 4 19 5 3 5 3 2 4 3 2 2 4 2 2 2 1 2 2 2 4 3 2 1 2 3 6 7 5 6 3 9 38 8 40 20 33 16 7 31 6 12 16 9 6 2 0 1 2 4 12 33 18 10 0 15 4 3 0 3 8 4 21 21 7 2 3 4 7 6 7 5 10 8 13 3 3 12 12 5 8 10 7 7 4 3 15 6 12 20 16 12 6 6 15 8 6 11 16 8 5 2 6 3 6 15 6 13 6 2 6 7 4 16 10 10 7 8 4 6 5 4 4 7 4 4 5 5 7 9 11 7 5 7 5 8 1 6 7 23 52 10 5 3 4 15 33 25 43 4 2 3 2 2 2 8 3 2 1 1 0 1 2 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 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 6 7 4 5 10 17 8 3 10 9 25 30 57 100 45 85 32 4 7 9 5 27 4 3 2 2 2 2 1 1 2 2 2 1 4 4 20 18 5 4 2 1 3 2 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 89 88 s 1H | 82 81 dt 1H J 8 17 | 78 78 d 1H J 16 | 74 73 m 4H | 74 73 dt 1H J 45 77 | 72 71 m 1H | 69 69 ddd 1H J 27 77 103 | 69 68 td 1H J 27 121 | 49 48 m 2H | 46 46 dd 1H J 10 146 | 38 37 m 4H | 33 32 q 1H J 66 | 31 30 ddd 2H J 35 53 114 | 30 29 ddd 2H J 35 52 114 | 13 12 d 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)c1c(n2CCc2ccc(=O)n(C(F)(F)F)c2)CCN(C)C1 | ir: 7 9 13 15 3 3 5 1 0 3 4 5 3 2 5 1 2 6 13 9 8 5 3 2 1 1 1 0 1 5 2 1 1 5 2 2 2 4 4 9 13 9 3 9 9 1 2 2 1 2 8 7 53 21 13 36 100 69 19 2 4 6 3 5 8 14 11 17 6 4 6 7 7 5 13 5 5 5 1 67 4 2 3 5 33 5 5 11 69 17 15 19 6 6 2 7 4 16 42 70 43 10 5 44 9 3 0 2 3 3 1 19 23 7 5 4 9 6 0 6 8 11 16 18 3 6 5 3 2 0 3 2 2 5 4 4 3 1 19 13 5 3 3 2 3 3 3 12 23 35 3 5 6 5 13 11 33 39 7 2 2 1 1 5 14 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 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 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 1 0 1 1 0 1 1 1 0 1 1 1 1 3 3 3 3 2 5 2 1 3 2 3 5 13 7 21 64 26 83 48 7 7 6 1 1 3 2 1 1 2 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 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 hept 1H J 14 | 72 72 m 1H | 72 71 ddt 1H J 9 15 88 | 71 70 ddd 1H J 10 22 83 | 70 70 d 1H J 80 | 64 63 d 1H J 90 | 42 41 t 2H J 60 | 39 38 s 2H | 31 30 dd 2H J 44 52 | 28 27 m 2H | 26 25 tt 2H J 12 60 | 25 24 d 3H J 8 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCNc1nc(N)nc(Cl)c1C=O | ir: 6 5 3 3 3 2 3 3 2 3 3 5 4 5 3 8 8 4 4 4 8 10 8 7 2 9 5 5 8 6 5 4 3 6 5 9 9 8 15 35 36 50 19 22 7 6 17 17 8 6 3 4 3 4 4 4 3 3 3 5 12 13 22 5 3 3 3 5 3 3 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 4 2 3 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 13 5 2 2 3 3 3 3 3 4 3 3 2 7 8 3 4 3 3 5 3 3 2 4 3 4 8 4 9 10 8 16 9 17 34 4 83 3 4 3 4 4 5 5 64 100 17 4 87 0 2 4 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 1 2 2 1 1 2 2 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 2 2 2 2 2 2 2 2 2 2 3 5 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 3 3 2 5 7 8 9 27 8 4 14 42 7 13 8 9 2 6 50 3 3 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1; 1HNMR: 100 99 s 1H | 89 88 t 1H J 44 | 65 65 s 2H | 36 35 td 2H J 44 59 | 17 16 tt 2H J 60 69 | 14 13 m 4H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCC1=NN(c2ncccc2Cl)C(O)(C(Cl)(Cl)Cl)C1 | ir: 4 3 3 5 2 1 4 3 17 10 11 3 1 2 1 2 4 10 4 3 2 2 3 8 6 2 1 3 7 7 5 2 2 1 1 2 1 3 7 5 29 31 7 1 3 4 21 7 2 2 3 2 9 5 5 6 4 6 4 2 2 4 13 13 5 6 3 8 14 15 5 22 11 4 2 4 76 98 7 5 4 4 68 4 2 1 4 7 10 14 11 5 3 12 9 17 11 7 3 3 4 3 7 9 2 1 2 9 4 2 1 10 2 1 1 2 3 4 2 4 5 31 9 15 20 23 31 26 17 23 7 3 4 2 4 11 50 9 2 2 5 3 7 32 99 11 7 4 4 2 1 2 1 4 17 11 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 1 2 4 6 11 2 3 3 4 2 5 10 33 24 5 22 13 5 2 2 0 2 7 100 89 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 1 0 0 1 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 dd 1H J 22 48 | 75 74 dd 1H J 22 82 | 72 71 dd 1H J 48 82 | 50 50 s 1H | 50 49 m 2H | 32 31 d 1H J 170 | 29 29 d 1H J 170 | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1csc([C@@H]2CC[C@H](NC(=O)Nc3cccc4[nH]ncc34)C2)n1 | ir: 21 25 100 28 9 10 3 8 6 11 23 9 14 9 5 7 4 5 10 11 2 3 7 2 9 6 6 13 7 5 2 2 0 3 3 1 1 3 3 8 12 9 3 8 7 13 9 22 68 21 4 5 10 5 6 16 3 3 2 5 6 11 21 2 5 3 2 3 12 3 3 4 7 4 4 15 6 14 5 8 11 15 2 2 8 47 6 5 1 2 2 4 3 15 6 2 7 40 7 4 1 6 45 4 13 9 29 30 26 59 13 25 14 11 3 6 13 7 13 3 7 9 9 5 8 7 6 5 3 2 1 3 4 11 5 6 9 59 23 5 5 7 17 13 26 15 8 4 3 20 21 14 6 3 1 1 2 9 6 2 52 8 1 1 1 1 1 2 1 0 1 1 0 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 1 1 1 1 1 2 1 5 2 6 8 3 3 7 7 12 14 7 12 12 21 28 30 20 51 8 66 32 94 15 7 7 6 4 2 3 2 2 1 1 2 1 1 2 3 3 1 4 2 7 26 67 49 38 98 9 6 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 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; 1HNMR: 85 85 s 1H | 84 84 s 1H | 77 76 dd 1H J 13 79 | 74 74 dd 1H J 15 88 | 74 73 m 1H | 68 67 s 1H | 62 61 d 1H J 80 | 41 40 dddq 1H J 19 41 59 80 | 31 30 tddd 1H J 19 31 53 66 | 25 24 d 3H J 7 | 23 22 m 1H | 21 20 m 4H | 19 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1NCCc2ccc(C(F)(F)F)cc21 | ir: 3 1 5 7 3 9 1 9 1 2 1 4 3 3 1 2 4 6 2 3 2 2 1 1 1 1 6 3 2 2 1 1 1 4 2 7 2 2 2 2 3 1 1 2 1 1 1 4 5 12 59 17 10 11 14 17 49 15 4 2 2 1 5 9 8 7 6 16 14 28 6 23 9 10 5 2 1 2 4 8 3 1 1 1 2 2 2 6 5 3 5 15 44 22 18 2 5 22 1 50 7 5 12 28 26 28 38 19 46 29 7 5 47 100 90 19 17 9 17 6 3 7 5 5 5 7 7 8 20 22 20 10 5 3 2 1 1 1 2 1 0 2 4 12 6 3 2 1 1 3 7 12 1 2 3 2 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 2 3 2 4 5 3 4 2 4 2 9 5 7 12 20 30 20 13 5 1 1 2 1 1 1 1 1 1 2 3 2 3 9 15 44 9 53 4 2 2 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 76 dp 1H J 9 18 | 75 74 dtd 1H J 13 25 73 | 73 72 dt 1H J 10 74 | 43 42 dtd 1H J 45 52 64 | 32 31 m 1H | 31 30 dddd 1H J 31 43 57 134 | 30 29 dddd 1H J 8 31 57 148 | 29 28 m 2H | 15 15 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)/C=C/c1ccc(C(F)(F)F)cc1Br | ir: 1 1 2 1 2 1 2 2 5 3 1 4 8 3 1 4 4 6 10 13 7 78 99 20 13 8 5 3 4 2 1 1 1 1 1 1 1 1 1 4 1 1 1 1 1 0 1 1 1 0 1 2 3 3 6 2 2 2 2 3 2 3 2 2 1 0 4 1 4 1 2 2 1 0 3 3 5 1 25 25 16 14 6 5 6 3 2 5 6 3 5 5 3 11 2 1 1 2 6 15 12 5 0 1 2 1 2 3 3 1 1 1 8 13 5 3 3 2 1 1 1 1 1 1 2 9 8 8 17 2 5 3 2 1 2 1 0 1 1 2 22 9 5 6 12 16 30 4 4 4 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 1 0 0 0 1 0 1 0 0 0 0 1 1 0 0 1 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 2 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 3 4 3 9 16 28 27 28 2 4 4 1 1 4 8 87 100 25 1 2 1 1 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 98 s 1H | 79 79 dq 1H J 10 20 | 78 77 ddq 1H J 13 25 110 | 77 77 m 2H | 66 65 d 1H J 167 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(/C=C/n1ccc2ccccc21)CCCC(C)(C)O | ir: 5 14 14 8 6 15 11 5 3 7 7 4 2 6 9 5 4 5 7 4 2 6 7 2 3 6 5 4 10 11 29 4 3 6 6 10 15 11 6 4 5 15 15 19 7 5 5 2 3 6 3 1 4 6 4 2 3 7 6 3 5 9 9 4 6 7 6 6 9 11 7 7 14 15 13 25 24 25 40 37 19 28 20 17 26 12 4 9 9 11 9 13 10 14 8 10 19 6 4 5 14 20 15 18 32 26 44 18 15 7 6 13 16 7 6 6 13 10 11 19 13 5 3 4 8 12 7 11 19 18 27 58 53 20 14 23 31 9 5 7 9 4 11 14 6 2 2 5 6 0 21 15 28 14 8 7 4 2 3 4 4 3 3 4 3 2 3 5 3 1 3 5 3 1 3 5 3 2 4 5 2 2 4 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 7 5 3 6 8 8 5 6 7 6 4 4 16 21 26 36 58 47 100 43 27 26 20 13 12 10 8 6 7 4 3 4 4 3 3 3 5 3 3 4 4 2 2 4 4 2 2 5 4 3 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 83 83 dd 1H J 13 67 | 79 78 dt 1H J 15 71 | 74 74 td 1H J 12 67 | 74 73 d 1H J 53 | 72 71 td 1H J 16 70 | 70 70 dd 1H J 11 140 | 67 66 m 1H | 57 56 ddq 1H J 10 66 139 | 25 25 s 1H | 25 24 ptd 1H J 11 53 66 | 15 12 m 13H | 11 10 dd 3H J 10 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2nc3c(C(=O)N[C@@H]4CN5CCC4CC5)cccc3o2)s1 | ir: 2 1 0 2 3 5 5 12 10 7 9 11 5 2 1 4 9 5 5 3 5 4 2 2 3 3 4 3 2 12 5 4 3 4 2 6 16 7 21 7 10 4 29 31 100 13 30 16 4 10 5 3 6 5 4 2 2 0 4 6 4 0 1 2 1 1 1 2 1 4 4 2 1 0 8 5 6 3 2 3 6 66 13 3 2 1 4 2 3 7 10 5 5 1 2 2 6 7 4 3 3 3 7 12 7 6 11 6 9 4 5 5 4 3 5 4 0 2 4 2 1 4 8 15 2 2 3 4 7 6 9 3 20 21 23 6 3 7 3 12 12 5 3 15 9 26 40 57 38 6 3 3 54 4 2 1 1 2 2 23 4 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 1 1 1 1 1 1 0 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 4 2 5 9 8 27 11 42 24 4 3 2 1 3 1 1 1 1 1 1 2 2 1 2 3 8 6 6 3 4 10 6 6 49 30 7 3 2 1 2 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0; 1HNMR: 81 81 dd 1H J 12 87 | 76 76 m 2H | 75 74 dd 1H J 80 87 | 74 73 d 1H J 86 | 70 69 dq 1H J 9 69 | 41 41 m 1H | 31 31 dd 1H J 7 115 | 31 30 ddd 2H J 48 74 120 | 30 29 ddd 2H J 48 74 119 | 29 28 dd 1H J 35 115 | 24 24 d 3H J 7 | 21 20 dt 1H J 41 47 | 19 18 m 2H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2c(C)cccc2CO)ccc1Br | ir: 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 0 1 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 2 5 1 0 1 0 0 0 1 4 2 0 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 0 0 1 2 0 1 1 1 1 1 2 2 15 9 2 2 2 1 3 4 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 12 1 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 2 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 1 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 2 2 1 1 1 1 1 4 1 3 3 9 8 4 2 0 2 11 9 100 24 3 2 4 1 1 1 2 1 0 1 1 1 0 1 1 0 2 2 2 0 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 d 1H J 84 | 74 73 m 1H | 73 72 m 2H | 72 71 dt 2H J 16 85 | 48 48 dd 2H J 8 58 | 33 32 t 1H J 58 | 24 23 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nnc2ncc(-c3ccccc3)cn12 | ir: 3 2 0 2 4 5 12 7 17 3 2 6 11 4 1 9 5 16 4 11 14 33 31 15 5 4 1 3 5 5 21 14 20 8 7 5 6 3 4 6 19 40 35 17 6 2 2 3 3 0 2 3 2 1 2 4 3 0 2 3 3 9 14 17 3 1 4 11 13 1 4 9 17 3 7 10 5 10 4 7 1 1 3 3 1 1 3 2 1 1 3 3 2 5 8 6 0 1 3 8 0 1 3 2 1 4 29 8 1 3 5 2 1 3 8 5 6 4 9 10 5 12 5 4 4 7 11 5 0 3 5 4 2 5 12 24 12 4 3 2 40 79 38 26 10 12 4 2 2 6 14 9 9 63 17 38 8 2 2 1 1 2 1 4 6 4 2 1 1 3 2 0 2 3 2 0 2 3 1 1 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 3 2 2 4 2 1 2 3 2 1 2 4 3 2 3 8 8 5 24 100 35 13 25 13 8 6 3 2 3 1 3 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 3 2 1 1 3 2 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 1 2 2 1 1 2 2 1 1 3 2 1; 1HNMR: 99 98 d 1H J 14 | 90 89 d 1H J 13 | 76 75 m 2H | 75 74 m 4H | 26 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(Cc2c[nH]c3cc(O)ccc23)c1 | ir: 7 5 4 3 13 4 6 2 4 2 3 2 1 2 5 1 1 4 1 1 1 1 1 1 2 4 12 18 2 8 6 1 4 5 1 1 0 1 1 0 1 2 1 0 0 1 1 11 10 4 1 0 2 10 11 3 1 1 1 0 1 7 0 1 6 7 6 8 5 0 1 1 1 1 1 2 2 3 15 20 7 10 6 4 2 1 1 1 3 3 0 1 3 13 2 4 1 1 2 2 1 0 1 1 0 9 3 11 0 1 4 21 7 1 1 3 16 7 2 2 6 1 1 2 3 9 2 2 3 1 1 0 1 1 1 1 1 1 0 2 14 12 3 1 0 10 41 3 1 0 1 2 2 23 8 3 1 1 1 1 0 0 2 3 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 2 4 10 20 89 19 1 13 5 3 5 7 100 25 2 2 1 1 0 1 1 0 0 0 1 1 1 1 1 2 6 29 1 1 0 1 1 1 2 2 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 97 d 1H J 68 | 79 79 m 2H | 77 76 d 1H J 87 | 74 73 m 2H | 73 73 ddq 1H J 9 20 78 | 71 70 dq 1H J 8 69 | 69 68 d 1H J 21 | 68 68 dd 1H J 22 90 | 41 41 q 2H J 8 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(C)c1C | ir: 6 4 4 4 3 3 2 2 2 2 2 2 1 3 1 1 3 3 5 4 7 3 6 2 5 6 6 12 16 11 24 17 21 8 9 4 5 6 3 1 2 3 4 4 3 4 2 2 1 6 14 6 9 9 19 7 11 10 3 0 3 5 2 3 3 4 4 11 43 23 7 6 11 24 5 3 2 2 3 2 3 5 1 1 1 1 1 1 1 2 1 1 3 4 0 2 3 8 3 1 2 2 3 8 6 9 9 3 3 1 2 5 4 3 3 3 6 5 4 3 3 2 1 2 2 2 1 2 5 3 3 4 3 2 2 4 4 4 5 4 8 3 2 3 6 6 100 24 19 38 26 10 8 3 3 8 11 5 4 37 7 5 3 4 2 0 3 4 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 3 1 2 1 2 2 2 2 1 1 3 3 2 8 12 12 25 56 65 13 1 3 2 2 2 1 1 2 1 1 1 1 1 0 1 2 1 1 1 4 8 30 13 26 7 1 2 3 2 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 86 85 d 1H J 49 | 77 76 s 1H | 74 73 m 2H | 70 70 s 1H | 70 69 d 1H J 49 | 68 68 d 1H J 86 | 42 41 t 2H J 67 | 39 39 s 3H | 39 38 s 3H | 22 22 s 3H | 21 21 s 3H | 17 16 p 2H J 69 | 14 13 h 2H J 70 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(OC)nc2nc(C(=O)c3ccc(OC)cc3)cn2c1C | ir: 1 2 3 3 6 4 3 5 7 14 18 12 8 7 3 6 90 42 12 3 1 8 8 8 2 8 11 5 5 15 19 3 5 2 4 4 3 3 3 3 3 3 19 77 15 4 4 8 5 5 5 3 1 5 10 4 27 22 4 4 10 21 14 13 11 13 25 2 10 10 9 6 2 4 2 3 3 3 2 1 2 2 1 1 1 1 1 3 12 4 1 2 1 2 1 3 1 3 2 1 4 4 7 3 4 1 3 2 1 2 3 5 10 18 15 5 8 7 5 17 8 38 28 13 28 3 4 9 85 27 6 14 17 4 2 2 3 2 9 37 23 9 2 4 6 13 27 6 5 12 23 68 98 100 20 9 4 1 2 3 2 1 4 15 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 3 4 1 2 2 2 1 2 3 3 1 4 5 11 7 19 16 51 69 47 7 12 23 5 3 3 2 3 3 1 2 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 79 s 1H | 79 78 m 2H | 71 70 m 2H | 39 39 s 3H | 38 38 s 3H | 25 24 s 3H | 24 23 q 2H J 65 | 11 11 t 3H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1C[C@H](C)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21 | ir: 2 4 1 4 3 3 4 3 2 4 4 4 17 18 12 3 6 6 7 15 7 7 6 5 4 7 2 2 5 4 4 3 2 3 1 3 5 3 4 2 2 2 2 3 2 0 52 28 100 5 3 2 3 2 3 6 3 5 8 2 2 2 2 4 5 3 3 2 12 5 2 2 3 6 5 3 4 1 1 2 3 4 4 5 5 28 42 29 22 20 2 3 3 6 3 3 3 4 2 3 6 6 4 5 9 16 26 25 5 6 4 6 4 4 6 4 3 3 6 7 8 7 17 9 7 3 10 10 5 14 10 9 52 20 16 7 7 3 8 8 3 6 46 3 1 2 1 1 1 15 4 2 1 1 1 2 1 3 22 11 2 1 4 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 2 3 1 2 3 3 5 4 3 3 3 7 4 6 7 14 12 17 11 52 10 6 2 2 2 2 3 2 1 2 2 2 1 2 2 3 4 5 10 34 12 14 33 38 41 11 9 6 2 2 3 3 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 70 m 2H | 68 67 m 1H | 59 58 dtt 1H J 9 18 57 | 39 38 ddd 1H J 22 45 123 | 37 36 dt 1H J 42 123 | 34 33 m 2H | 32 31 t 1H J 44 | 29 28 ddd 1H J 9 29 106 | 27 27 dt 1H J 63 125 | 26 25 m 2H | 26 25 m 1H | 20 19 ddd 1H J 40 49 123 | 18 17 ddd 1H J 68 77 124 | 16 15 m 2H | 11 10 dd 3H J 10 77 | 10 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnn(C(c2ccccc2)c2ccccc2)c1 | ir: 1 2 3 1 1 2 3 4 4 4 7 5 4 4 13 4 2 1 2 1 1 2 5 23 59 17 11 3 6 9 17 30 17 10 22 15 100 15 8 46 59 12 20 5 6 11 7 1 2 3 1 0 3 3 2 1 1 2 1 2 6 2 3 4 2 2 8 12 25 47 9 1 3 6 5 2 4 5 7 9 3 3 1 1 2 6 3 4 18 16 39 39 9 6 1 1 6 6 2 3 2 2 1 1 3 2 1 1 2 2 1 2 7 6 12 5 11 27 33 16 6 4 4 6 9 8 19 5 10 5 3 3 5 29 24 53 15 6 3 3 3 11 26 29 61 50 57 15 5 5 37 18 22 3 3 4 2 1 3 13 3 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 2 2 0 0 1 1 0 1 2 1 1 1 2 3 1 1 3 2 1 2 3 2 3 4 6 4 1 10 23 30 50 67 6 30 39 8 4 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 80 s 1H | 80 80 m 1H | 73 73 m 6H | 71 71 m 4H | 67 67 m 1H | 44 43 q 2H J 64 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCCc1ccc(Br)cc1 | ir: 7 3 1 4 5 4 3 3 4 8 6 9 9 4 2 2 3 1 1 2 2 1 1 2 4 2 1 3 2 1 1 2 2 2 1 3 2 1 1 2 4 6 3 7 5 1 2 4 4 3 4 6 3 4 40 92 8 7 3 4 2 5 3 2 2 2 2 3 9 7 2 2 2 3 2 2 3 3 3 5 2 3 4 7 5 9 24 50 23 23 25 100 24 11 19 10 2 2 5 4 1 1 3 2 1 1 3 2 2 2 3 3 6 6 5 2 7 5 3 2 3 3 4 8 3 2 4 3 1 2 3 2 1 2 2 1 1 2 2 1 1 1 2 3 7 16 18 2 2 3 2 5 4 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 0 1 2 1 0 2 2 1 1 1 1 1 1 2 2 1 1 2 2 0 1 2 2 1 2 3 2 2 3 6 5 2 3 4 2 0 3 18 10 7 34 36 18 7 7 8 10 11 39 75 11 5 6 4 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 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 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0; 1HNMR: 74 74 m 2H | 72 71 dt 2H J 9 83 | 38 37 q 2H J 58 | 27 26 m 3H | 19 18 tt 2H J 60 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)(C)Oc1cccc(C=O)c1 | ir: 3 1 1 2 3 4 2 2 1 2 4 3 4 4 6 11 21 3 5 1 2 2 2 2 2 1 1 1 1 2 4 7 5 1 1 0 1 1 2 2 3 1 0 1 1 4 6 55 22 3 1 2 1 0 1 2 2 7 3 5 10 6 2 2 2 0 1 1 2 1 2 8 4 3 8 4 1 1 2 1 1 1 2 1 3 34 6 4 2 2 8 9 4 2 3 2 4 5 3 3 14 15 2 2 9 2 1 0 1 2 2 3 6 5 5 2 6 3 6 6 4 3 6 2 4 11 14 5 19 10 3 2 1 1 1 1 1 1 3 4 24 11 3 2 31 44 8 41 100 6 3 2 2 2 1 12 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 3 5 2 1 0 1 1 1 1 1 0 1 1 5 20 17 12 13 38 17 3 4 1 2 2 3 1 1 1 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 77 76 m 1H | 75 74 m 2H | 70 70 dt 1H J 26 70 | 42 42 q 2H J 61 | 15 15 s 5H | 13 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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