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CNc1cc(NC(=O)OC(C)(C)C)ncn1 | ir: 16 9 3 4 3 5 2 4 2 3 2 2 2 3 9 4 9 3 2 2 13 3 4 3 2 1 2 7 5 3 7 7 6 27 57 86 52 20 13 3 11 8 5 1 1 1 2 1 2 1 1 1 0 2 1 3 2 1 1 1 2 3 3 4 17 8 9 3 2 4 1 1 2 1 1 1 1 1 1 0 1 1 1 1 2 3 2 5 8 6 1 1 0 1 5 9 7 5 2 2 1 1 0 1 1 1 1 2 4 3 0 2 7 3 1 1 1 1 2 2 2 2 3 4 5 6 5 7 3 2 10 5 16 3 4 2 4 18 15 6 2 1 4 7 25 4 7 100 24 14 31 33 9 3 3 4 2 1 3 3 19 96 19 2 1 2 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 1 1 1 2 10 7 7 2 3 4 3 1 1 1 0 1 1 1 0 1 1 1 2 1 3 2 2 1 2 2 6 34 81 53 46 19 4 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 82 82 d 1H J 14 | 58 58 q 1H J 48 | 56 56 d 1H J 14 | 29 29 d 3H J 48 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc2nccnc2cc1Br | ir: 1 1 1 3 6 10 2 1 1 1 1 3 2 1 1 2 5 89 11 6 2 1 1 1 1 1 1 1 1 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 10 2 1 1 1 3 1 0 2 7 18 14 3 0 1 4 8 3 2 5 13 73 100 22 6 1 11 19 53 23 3 7 4 7 1 3 1 1 1 1 1 1 1 2 1 41 2 2 1 2 6 9 21 12 1 1 2 2 6 18 2 1 1 1 3 2 5 6 3 2 2 3 14 22 3 2 2 2 2 2 2 4 3 1 2 1 2 11 1 1 1 1 1 4 30 7 2 2 5 3 1 1 2 1 10 3 5 10 97 26 8 4 1 0 1 1 1 0 2 9 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 3 4 2 2 6 12 2 10 40 52 12 5 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 93 m 2H | 82 81 s 1H | 74 74 s 1H | 42 41 q 2H J 62 | 15 14 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1cccc2cccnc12 | ir: 1 1 1 1 2 3 0 1 2 1 2 1 2 2 2 11 4 1 2 5 4 2 1 2 2 1 1 1 2 1 2 2 1 2 2 4 4 6 18 21 33 9 13 9 7 100 14 18 2 7 2 0 2 5 3 2 4 3 2 1 2 5 4 6 2 2 2 2 3 2 4 4 2 2 1 1 1 1 3 5 3 4 2 2 1 2 7 1 1 2 1 1 1 3 5 2 3 6 1 2 1 1 1 1 1 1 2 4 5 2 1 3 3 7 2 5 8 5 2 2 3 3 2 2 1 2 3 3 2 2 1 1 1 1 2 2 1 3 13 7 4 67 6 4 16 10 45 12 15 8 12 42 13 0 2 9 3 1 2 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 2 2 3 2 3 3 4 6 11 20 65 29 10 0 3 4 1 0 2 2 1 1 1 2 1 1 2 2 2 3 4 5 42 16 31 7 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 95 s 1H | 87 87 dd 1H J 16 40 | 82 82 dt 1H J 17 85 | 79 78 td 2H J 14 87 | 76 75 dd 1H J 40 83 | 75 74 t 1H J 87 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)CNC1CCCC1 | ir: 0 1 3 2 1 5 4 4 2 5 5 11 5 10 17 11 4 7 11 9 14 6 7 6 4 7 17 25 55 59 31 13 9 8 12 5 4 6 3 2 4 15 16 10 12 12 16 4 2 5 3 3 4 5 9 9 17 8 5 1 4 6 4 3 7 8 3 4 3 5 5 3 5 4 5 11 13 20 3 1 3 3 2 1 2 3 1 1 3 2 2 1 3 4 1 2 3 2 1 2 4 5 1 3 5 5 9 10 17 8 4 8 14 14 43 36 41 11 9 5 4 4 4 5 7 4 2 4 4 4 3 9 10 25 17 16 10 3 2 3 3 2 2 3 3 3 4 8 7 2 2 3 2 1 3 5 14 23 7 4 3 1 1 3 2 0 1 2 2 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 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 3 3 3 4 3 3 3 3 6 8 7 3 2 2 3 2 1 3 5 2 2 2 3 2 2 3 3 2 5 13 38 36 100 72 21 12 5 6 3 2 2 5 56 48 24 3 2 2 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 68 68 s 2H | 35 35 q 1H J 58 | 33 33 d 2H J 57 | 29 28 m 1H | 19 17 m 2H | 17 16 m 2H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
S=C=Nc1ccc(CBr)cc1 | ir: 3 4 3 3 4 4 3 4 3 4 5 4 3 3 4 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 4 4 3 4 4 4 4 4 4 3 3 3 3 3 3 3 4 3 4 8 44 22 4 4 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 4 3 4 3 3 3 3 3 3 10 4 3 3 3 3 3 3 3 3 3 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 4 3 4 3 3 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 6 0 100 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 7 13 8 8 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 3 3 3 3 3 3 3 3 3; 1HNMR: 72 71 dt 2H J 9 75 | 71 71 m 2H | 45 45 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC(C)CN(C(=O)CI)C1 | ir: 0 4 5 11 1 2 2 4 3 13 16 5 3 8 8 23 4 2 5 2 1 13 7 35 15 6 3 2 1 2 2 1 1 2 3 1 14 5 5 3 2 4 4 18 10 3 2 1 1 2 8 4 3 2 2 0 1 2 1 0 2 2 2 1 1 1 1 2 9 2 1 0 1 2 2 1 1 2 2 2 1 1 1 1 2 3 2 6 2 1 1 1 1 1 0 3 3 2 3 4 6 3 2 3 6 4 2 13 8 16 8 2 4 5 7 8 8 6 4 8 5 11 11 23 10 11 11 7 3 5 2 3 3 2 9 11 23 11 3 3 2 2 1 2 1 5 7 100 7 3 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 2 1 1 2 4 6 13 5 3 5 5 7 8 6 11 33 3 2 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 38 37 s 2H | 36 35 dd 2H J 44 112 | 34 33 dd 2H J 44 114 | 20 19 ht 2H J 44 70 | 17 16 dt 1H J 71 128 | 14 13 dt 1H J 71 128 | 9 9 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNCc1ccc(-c2cncc3nc(-c4nonc4N)n(-c4ccccc4)c23)cc1 | ir: 1 1 1 1 1 1 0 5 9 11 5 3 7 6 2 3 3 5 2 1 2 2 2 8 3 4 1 1 2 1 2 2 1 5 4 3 12 3 8 1 2 3 21 7 1 1 3 4 2 1 1 2 8 3 2 1 8 1 3 9 4 2 1 1 2 4 0 0 2 3 1 0 1 4 4 0 1 2 2 2 1 2 4 2 7 1 0 1 1 1 0 2 1 1 1 1 3 2 1 1 1 1 0 5 0 0 1 1 1 3 2 6 20 2 8 1 1 1 1 1 1 5 3 1 2 2 1 1 3 3 2 9 3 8 4 12 2 1 1 1 8 0 0 2 7 2 3 2 2 5 1 7 9 1 1 1 2 9 100 4 4 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 2 5 7 15 8 6 1 1 1 1 0 0 0 1 0 0 1 1 1 1 3 13 16 16 4 3 1 1 1 0 1 0 1 2 48 2 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; 1HNMR: 89 89 d 1H J 17 | 89 88 d 1H J 16 | 76 76 m 2H | 74 73 m 7H | 65 65 s 2H | 39 39 dt 2H J 9 59 | 30 29 tt 1H J 42 60 | 29 28 qd 2H J 42 59 | 12 12 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N(c1ccncc1)n1cccc1Cl | ir: 3 5 5 6 10 81 25 9 3 10 14 6 7 4 10 12 4 2 3 1 1 2 2 2 3 8 5 1 2 9 34 22 17 2 2 3 2 3 3 3 3 14 68 63 15 11 3 2 2 2 3 2 1 1 2 0 2 5 2 1 1 1 2 10 10 5 15 0 3 10 16 7 22 29 7 11 2 3 7 7 20 4 2 2 1 1 2 1 1 1 3 7 8 16 2 1 2 1 4 13 12 2 2 1 1 1 1 1 1 1 4 25 5 10 11 22 10 4 2 6 10 5 5 7 3 6 7 2 7 11 1 2 2 13 0 2 2 1 1 2 2 1 15 38 9 11 4 52 6 10 17 58 9 4 4 2 1 2 2 1 24 52 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 2 2 1 2 1 2 3 1 1 2 3 4 3 3 5 12 11 8 28 15 100 35 48 27 7 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 m 2H | 77 77 dd 1H J 17 43 | 73 73 m 2H | 63 63 dd 1H J 44 71 | 61 60 dd 1H J 16 73 | 43 43 q 2H J 66 | 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. |
Cc1cc(Br)ccc1-n1c(C)cc(O)cc1=O | ir: 1 1 2 2 0 1 1 1 2 1 1 2 0 1 1 1 1 3 1 1 2 2 1 0 0 1 1 3 1 1 1 0 0 1 1 1 1 1 1 0 1 9 5 3 0 1 1 0 0 1 1 3 6 17 5 5 1 1 1 1 1 1 1 1 2 1 26 13 12 8 3 3 3 8 7 6 4 1 0 0 4 6 31 14 23 5 4 2 1 1 1 0 1 0 0 1 2 2 2 3 2 1 1 3 4 1 1 1 1 2 0 0 1 1 1 1 1 1 0 2 2 1 1 2 1 0 0 1 1 1 1 1 2 1 0 1 1 0 0 1 1 0 4 5 3 1 0 1 5 2 1 1 1 1 0 1 27 7 8 2 6 6 100 17 0 1 1 1 1 1 1 1 0 0 0 1 0 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 2 3 4 4 15 28 13 10 3 1 3 32 27 47 2 2 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 74 m 2H | 74 74 m 1H | 58 58 m 1H | 53 53 d 1H J 7 | 24 24 d 3H J 13 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccccc1-c1ccc(Cn2c(=O)[nH]c(=O)c3cc(C4CC4)sc32)c(F)c1 | ir: 0 1 1 1 2 1 1 1 0 1 1 0 0 1 1 0 0 1 1 2 1 2 1 1 1 6 2 0 1 3 3 1 1 1 1 2 2 1 1 4 3 11 3 0 1 1 1 0 1 2 1 0 2 2 4 100 8 0 2 1 1 1 1 0 1 1 1 3 2 1 1 1 1 2 1 1 1 1 0 0 1 2 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 0 1 1 4 1 1 3 1 1 1 1 1 0 1 1 1 1 1 1 3 1 1 1 1 1 2 4 1 1 9 2 3 2 1 2 1 1 3 3 1 1 9 4 1 1 1 1 4 1 1 1 0 1 20 2 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 2 22 5 11 2 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 1 0 2 12 8 1 0 0 0 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 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 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 m 2H | 76 75 td 1H J 15 75 | 75 74 m 3H | 72 72 m 2H | 52 52 dd 2H J 8 35 | 26 26 m 1H | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)cc(Cc2ccc(C(C)(C)C)cc2)c1O | ir: 4 7 0 4 2 3 4 2 2 2 2 1 2 2 9 8 3 2 2 3 2 3 2 2 2 3 1 2 2 2 3 2 1 2 4 3 1 3 7 8 4 1 1 1 1 1 2 2 3 2 3 3 4 7 8 10 13 5 3 3 3 5 8 12 17 12 7 7 9 9 4 5 1 1 2 2 1 1 1 1 2 8 17 14 10 4 4 4 7 16 34 30 12 3 1 2 1 1 2 2 4 4 2 2 1 2 5 3 7 4 2 2 5 8 3 2 1 1 2 4 9 5 5 3 2 2 2 2 3 3 2 3 7 6 1 1 5 36 19 3 1 1 1 1 1 1 1 2 5 5 10 7 3 8 3 2 2 1 1 9 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 2 0 2 3 5 4 14 11 26 100 29 3 7 6 4 3 37 33 16 5 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 73 72 m 2H | 72 72 dt 2H J 9 71 | 71 71 d 1H J 25 | 68 68 dt 1H J 9 20 | 51 50 s 1H | 39 39 q 2H J 8 | 22 22 s 3H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC(=O)CC(=O)C[C@@H](O)CN1CCCCC1 | ir: 12 10 48 23 17 10 5 8 8 9 11 12 16 8 8 18 9 14 27 36 9 10 12 13 8 13 9 12 12 9 2 3 4 4 4 3 3 6 2 3 2 4 2 2 2 3 3 3 7 6 4 1 3 3 6 4 8 13 9 2 5 4 3 1 2 3 7 9 5 7 7 9 6 6 3 3 4 2 2 3 24 21 3 4 2 4 9 11 6 23 100 51 18 11 5 5 6 2 8 9 7 4 3 2 3 4 1 2 4 8 3 3 2 4 6 4 4 3 1 6 9 20 9 5 3 4 4 13 12 11 16 10 7 4 3 6 6 10 8 23 21 39 53 19 5 5 2 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 2 3 10 9 10 4 3 1 3 5 6 15 16 12 8 3 1 1 1 1 2 7 49 35 4 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 42 41 tdt 1H J 57 66 81 | 40 40 d 1H J 64 | 38 37 d 2H J 53 | 28 25 m 6H | 25 24 m 2H | 16 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(Br)s2)c1)C1CC1 | ir: 0 3 4 1 1 1 2 1 1 1 2 1 0 1 2 2 1 1 1 1 0 1 1 0 0 1 1 1 1 3 2 10 5 2 1 0 1 5 4 4 3 8 14 5 3 4 9 16 7 5 4 1 4 5 5 7 14 1 3 3 1 3 1 2 4 0 3 6 3 3 10 4 2 3 2 1 1 1 1 2 1 2 1 1 1 7 7 6 4 2 3 2 2 2 2 1 3 2 6 12 2 5 10 5 2 2 1 3 4 7 11 4 14 2 2 2 2 1 3 2 5 6 9 3 3 3 5 22 5 4 3 2 1 1 1 1 1 1 0 3 7 5 2 2 1 1 1 5 2 1 3 9 11 4 2 23 2 2 1 0 1 4 3 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 0 0 0 0 1 1 1 1 1 1 3 1 2 2 2 3 4 13 10 3 9 5 14 100 19 4 12 9 4 3 3 1 1 1 1 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4H | 72 72 t 1H J 81 | 71 70 dq 1H J 11 82 | 69 68 dt 1H J 12 79 | 67 67 q 1H J 10 | 55 55 s 2H | 36 35 s 2H | 33 32 m 1H | 29 28 dd 1H J 64 167 | 27 26 dd 1H J 64 167 | 18 17 dp 1H J 58 88 | 13 12 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. |
CCc1nc2c(N)nc3cc(OCCN4CCOCC4)ccc3c2n1CC1CCOCC1 | ir: 7 8 10 8 6 13 3 4 0 5 8 9 4 3 8 4 9 10 8 6 9 4 12 6 4 8 7 19 6 3 4 5 7 9 4 3 3 3 3 6 7 8 8 5 19 11 13 8 5 3 10 13 5 10 15 12 22 9 8 6 9 2 5 6 16 12 28 17 29 25 15 6 22 9 13 3 7 7 2 3 5 5 14 8 3 7 4 10 5 3 6 2 5 1 3 2 7 5 8 8 9 14 10 5 0 16 30 25 26 27 16 13 23 24 14 55 25 12 17 16 49 30 11 38 20 9 8 7 6 8 7 5 2 7 2 4 3 3 2 3 6 12 18 5 3 3 6 6 1 2 4 43 5 4 4 1 3 17 5 1 1 0 1 1 2 42 11 39 5 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 2 8 6 3 8 24 37 39 17 8 10 12 18 11 16 48 100 33 17 33 36 17 10 4 1 1 2 2 1 1 1 1 4 2 20 29 4 3 3 2 3 6 27 6 1 2 1 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 d 1H J 84 | 72 72 d 1H J 21 | 69 69 dd 1H J 22 84 | 64 63 s 2H | 41 41 t 2H J 59 | 39 39 d 2H J 57 | 37 37 m 6H | 35 34 ddd 2H J 26 53 110 | 28 27 d 1H J 72 | 28 27 m 3H | 26 25 td 4H J 23 44 | 21 20 hept 1H J 59 | 19 18 dtd 2H J 26 56 130 | 17 16 dtd 2H J 27 56 130 | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccn2cc(-c3ccc(Br)cc3)nc2c1 | ir: 6 3 0 3 6 3 0 3 7 7 1 4 5 2 1 4 5 6 5 4 5 3 6 4 4 1 1 4 4 1 2 5 4 2 4 5 4 1 2 4 3 0 2 5 3 2 2 5 3 1 4 10 5 12 60 21 8 1 14 7 3 3 4 6 3 2 11 8 4 3 4 5 2 23 22 7 2 1 4 4 2 1 4 4 10 3 11 6 1 2 5 4 1 2 5 4 1 3 11 7 4 10 36 6 0 3 6 3 0 2 5 4 1 3 6 4 2 6 7 8 4 4 7 3 1 4 7 4 1 3 5 2 1 4 5 2 37 8 4 2 1 4 5 3 4 7 14 48 7 8 5 1 4 46 6 2 2 6 4 1 8 6 4 2 2 5 3 0 2 5 2 0 3 5 2 1 3 5 2 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 0 2 5 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 2 4 3 1 3 5 3 3 4 7 15 7 11 90 89 62 100 37 9 7 7 6 3 1 3 5 2 1 3 4 2 1 4 4 2 1 3 4 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 90 89 d 1H J 67 | 82 82 s 1H | 78 78 m 2H | 76 76 m 2H | 75 75 d 1H J 14 | 67 66 dd 1H J 13 66 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C(N)Nc1nc2ccc(C(F)(F)F)cc2[nH]1 | ir: 2 1 1 1 3 1 1 2 1 2 3 6 4 5 6 6 8 7 16 5 3 8 15 5 5 13 9 4 2 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 2 1 1 1 2 1 1 1 1 0 4 1 3 0 1 1 1 0 0 1 1 3 2 3 1 1 2 2 1 1 1 1 0 1 3 2 2 2 3 1 0 1 2 2 1 1 1 1 0 1 1 1 2 1 3 6 0 0 1 1 1 1 2 6 2 3 2 3 4 8 5 1 1 1 1 1 2 1 1 2 2 0 2 5 7 1 1 2 1 1 1 0 0 0 1 0 0 0 2 9 2 1 1 0 1 1 1 1 5 18 3 7 20 7 1 0 0 1 1 0 2 1 1 2 4 7 4 2 1 1 1 0 1 1 0 0 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 1 1 2 3 4 1 1 1 9 6 2 1 1 2 2 2 2 4 21 100 9 2 2 2 2 1 2 17 23 13 8 4 3 2 2 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 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 1 0 0 0 1 0 0; 1HNMR: 92 92 s 1H | 78 78 m 3H | 76 76 s 1H | 76 75 dd 1H J 8 106 | 65 65 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N3CCCC3)nc2c1 | ir: 1 1 1 3 2 2 5 1 3 15 2 1 1 1 1 1 2 8 3 9 3 1 1 1 3 11 3 2 2 1 1 1 2 3 2 1 1 1 1 1 1 3 2 2 3 2 1 1 3 1 2 2 2 9 6 2 1 15 1 1 1 1 2 1 1 4 1 3 2 3 7 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 3 1 2 2 2 1 1 2 1 1 1 3 4 5 6 3 2 2 13 19 10 1 62 0 1 3 2 1 2 9 2 2 3 3 2 4 3 3 2 1 2 1 1 13 13 2 1 1 1 2 1 1 1 3 2 2 17 2 3 2 8 1 6 9 2 3 0 2 3 2 4 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 3 2 5 100 10 7 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 t 1H J 14 | 82 81 m 2H | 76 76 d 1H J 20 | 76 75 dd 1H J 46 82 | 74 73 dt 1H J 24 121 | 72 71 ddd 1H J 27 83 101 | 39 38 m 2H | 39 39 s 5H | 21 20 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)COc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1 | ir: 1 1 2 3 1 1 2 1 0 1 3 1 0 1 1 2 1 18 3 1 1 2 2 0 0 1 2 0 0 1 1 2 0 1 2 1 3 2 2 5 3 9 3 0 1 6 6 1 1 2 1 0 4 10 3 5 15 4 2 2 15 24 4 19 7 4 4 14 9 5 29 5 2 3 2 1 1 2 1 1 1 5 2 1 1 4 8 1 2 4 6 2 2 4 1 2 2 1 1 1 3 2 11 12 3 3 2 3 31 9 6 3 4 1 0 9 6 4 6 12 8 22 12 5 6 3 2 3 2 1 2 2 1 7 2 2 2 5 5 1 5 16 3 2 2 2 27 3 3 1 4 4 5 1 1 5 11 3 2 19 12 2 1 2 1 0 1 2 7 0 3 2 1 0 1 1 1 0 2 4 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 2 3 7 5 6 9 4 3 3 2 6 21 61 17 61 100 57 10 4 4 2 1 2 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 85 85 m 2H | 81 80 d 1H J 88 | 79 79 dd 1H J 13 83 | 78 77 ddd 1H J 17 71 82 | 77 77 d 1H J 46 | 74 74 d 1H J 22 | 73 73 ddd 1H J 13 40 71 | 70 70 dd 1H J 22 88 | 50 50 s 2H | 44 43 dd 2H J 34 43 | 30 30 t 2H J 71 | 24 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2cccc3c4c(cc(c23)C(=O)N1O)COCO4 | ir: 3 8 4 9 4 4 5 4 3 3 4 3 3 5 5 4 2 4 4 3 3 4 6 3 3 3 3 5 5 37 5 11 4 4 4 3 3 4 3 3 3 5 4 9 16 5 26 100 5 7 12 0 3 7 4 2 8 20 5 3 4 6 3 3 13 4 3 2 13 5 3 2 9 6 23 7 3 4 3 2 4 4 3 3 4 4 2 3 4 6 6 6 12 50 61 6 6 19 24 4 4 4 26 7 4 3 3 3 4 3 3 3 12 3 2 3 4 3 7 4 5 4 10 5 5 6 5 10 42 5 0 5 5 2 2 5 5 2 3 21 6 3 9 6 4 4 18 5 4 2 6 70 4 2 2 7 79 7 11 3 3 3 4 16 3 4 9 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 3 3 2 3 4 3 3 3 4 3 2 3 4 3 2 4 4 3 2 3 4 3 3 10 13 5 48 10 9 4 3 4 5 3 8 5 4 3 2 3 4 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 4; 1HNMR: 84 84 dd 1H J 12 80 | 83 82 m 2H | 76 75 m 1H | 52 51 s 2H | 48 48 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1cc(OCc2ccccn2)ccn1 | ir: 6 5 3 10 12 7 1 4 6 3 1 5 9 12 21 6 9 6 1 5 6 3 2 5 13 4 5 5 5 3 5 14 13 31 4 6 8 16 91 14 6 2 3 7 5 6 4 7 4 1 6 7 8 7 61 14 5 2 4 13 5 0 6 7 23 6 100 67 11 48 24 6 5 8 19 9 4 3 12 9 3 12 10 6 2 2 5 5 6 6 8 6 2 3 6 4 1 3 6 4 1 3 6 4 2 9 16 14 21 4 6 4 1 3 6 4 1 4 6 4 2 8 20 8 2 7 6 3 2 4 6 3 2 39 9 38 63 52 39 4 3 6 5 3 4 6 11 11 15 13 6 5 10 10 16 10 7 7 5 11 88 10 5 1 3 7 4 0 3 7 4 0 4 6 4 1 4 7 3 1 4 6 3 1 4 6 3 1 4 5 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 5 4 1 3 5 4 1 3 5 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 5 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 8 6 2 4 5 5 2 4 7 7 9 29 65 75 8 12 10 7 1 4 6 4 3 4 6 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 2 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: 86 86 dd 1H J 17 42 | 84 84 d 1H J 49 | 79 78 td 1H J 16 74 | 76 76 dq 1H J 10 73 | 74 73 ddd 1H J 15 42 73 | 68 68 dd 1H J 22 49 | 66 66 d 1H J 22 | 53 52 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)Cl)cc1O | ir: 100 44 34 19 3 16 27 12 4 14 22 11 4 15 21 9 4 15 20 8 5 16 21 9 7 31 36 30 20 19 17 7 7 19 22 15 14 25 20 4 14 25 16 7 13 25 15 3 9 21 15 7 12 23 24 4 13 24 11 1 14 23 12 2 17 28 38 69 52 40 11 5 19 21 9 6 15 23 21 34 91 88 33 11 24 25 10 6 20 19 21 16 24 19 7 9 18 57 15 13 22 14 3 14 21 14 3 10 25 15 33 30 26 12 0 11 23 12 1 13 22 11 5 15 20 16 11 18 19 8 4 14 18 8 6 19 31 39 31 30 21 9 5 17 27 15 8 17 16 7 15 26 26 11 13 22 14 3 9 19 13 3 10 21 12 2 10 21 11 1 11 21 11 1 11 20 10 5 13 20 9 3 13 19 9 4 14 18 8 4 14 17 7 5 15 17 7 6 15 16 6 7 16 15 6 7 17 15 5 8 17 14 4 9 18 13 3 9 19 12 3 10 19 12 2 11 20 11 2 11 20 10 3 12 19 10 3 12 18 9 4 13 18 9 5 14 17 8 5 14 17 8 7 16 16 7 6 16 15 6 7 16 15 6 8 17 14 5 9 17 13 5 9 18 13 4 10 18 12 4 13 19 15 9 18 28 28 39 42 29 29 4 16 20 13 59 81 21 11 6 13 17 9 5 14 16 8 6 14 16 7 7 15 15 7 7 15 14 6 8 16 14 6 8 16 13 5 9 17 13 5 9 17 12 5 10 18 12 4 11 19 12 3 11 18 10 4 11 18 10 5 12 17 10 5 13 16 9 6 13 16 8 6 13 15 8 7 14 15 7 7 14 14 7 8 15 14 7 8 15 13 6 9 16 13 6 9 16 12 5 10 17 12 5 10 17 11 4 11 17; 1HNMR: 77 77 dd 1H J 22 90 | 75 75 d 1H J 20 | 70 70 d 1H J 89 | 66 66 s 1H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC/C=C(/CCC)c1c(CC)nc2c(-c3c(C)cc(C)cc3OC)nccn12 | ir: 4 7 4 3 4 4 2 5 6 3 1 4 8 5 5 4 4 8 13 46 6 6 10 14 4 4 4 4 7 31 16 4 2 2 1 2 3 0 1 4 2 0 2 2 2 5 7 38 27 9 5 3 6 2 1 4 8 5 5 4 8 27 25 9 8 5 10 19 14 9 11 32 52 28 16 10 3 4 6 13 36 85 5 5 8 1 2 1 2 2 2 3 1 11 32 7 2 3 2 3 1 1 2 7 16 19 4 5 1 21 21 18 16 10 12 8 16 10 27 13 3 18 44 28 20 8 20 25 16 9 7 4 2 5 3 2 1 1 1 1 2 2 1 13 4 2 6 3 3 1 2 5 1 6 9 18 19 25 50 2 5 100 55 4 2 0 2 2 1 0 1 2 2 1 1 1 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 0 0 1 0 0 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0 0 1 0 1 1 1 0 1 1 1 1 2 1 1 9 7 2 2 3 7 4 5 6 5 6 10 6 10 13 43 15 23 66 31 13 25 73 23 6 4 2 1 1 2 2 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0; 1HNMR: 81 81 d 1H J 70 | 80 80 d 1H J 70 | 69 69 m 1H | 68 67 d 1H J 26 | 56 56 ddq 1H J 11 32 55 | 39 39 s 2H | 29 29 q 2H J 70 | 27 26 tq 2H J 11 62 | 24 23 s 2H | 23 23 s 3H | 22 21 qdt 2H J 10 44 73 | 17 16 qt 2H J 62 74 | 13 13 t 3H J 70 | 11 10 td 3H J 10 74 | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCN(c2nn(-c3ccc(F)cc3)c3ccccc23)CC1 | ir: 6 3 2 3 14 10 5 6 9 11 9 22 4 4 3 1 6 18 14 20 5 5 5 12 3 1 1 1 1 1 1 1 1 2 7 0 1 4 1 2 0 6 22 5 2 1 1 1 1 1 1 3 5 4 19 7 2 2 4 2 2 3 1 0 1 0 1 1 2 30 3 2 2 1 3 1 1 1 3 1 1 1 1 1 8 2 6 3 2 15 3 2 3 2 0 2 3 2 2 2 2 1 1 1 9 1 0 1 2 1 3 4 20 17 3 4 4 5 10 20 13 7 3 6 5 3 3 2 4 3 3 2 4 19 13 3 6 1 3 5 7 16 100 0 2 4 10 16 8 11 13 45 15 1 3 4 1 1 1 1 1 3 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 0 1 1 2 2 3 3 1 1 1 3 3 3 15 18 20 46 61 12 5 3 2 2 2 1 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 14 72 | 80 79 m 1H | 76 76 m 3H | 74 73 m 3H | 41 40 q 2H J 65 | 37 37 dd 4H J 45 60 | 37 36 dd 4H J 45 59 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cc1cc(-c2cc(C=C3SC(=O)NC3=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2 | ir: 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 3 2 3 2 1 1 4 2 1 3 4 60 8 3 3 1 3 3 3 1 2 1 2 4 2 1 1 2 12 6 2 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 2 2 1 2 5 7 11 26 5 2 25 2 2 1 1 2 2 1 1 1 1 1 1 1 2 4 2 1 1 1 3 2 2 3 1 2 2 1 1 2 1 2 6 1 1 1 1 1 1 1 6 9 3 2 1 2 1 2 1 1 6 8 1 3 1 100 4 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 4 3 6 11 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 2 17 3 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 s 1H | 78 78 s 1H | 75 75 dd 1H J 21 80 | 74 74 d 1H J 20 | 74 73 d 1H J 79 | 72 71 dt 1H J 9 20 | 70 70 dt 1H J 9 20 | 42 42 s 2H | 26 26 dt 2H J 9 70 | 20 19 dp 1H J 70 139 | 14 14 s 5H | 9 9 d 7H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Br)ccc1C(=O)N1CCN(c2ncc(C3CC3)cc2C)CC1 | ir: 12 9 11 9 5 10 10 9 14 12 8 6 4 5 7 4 4 13 10 7 7 8 7 5 2 7 5 5 4 14 15 5 7 13 18 10 19 43 83 100 33 14 11 9 5 7 8 8 5 6 5 5 4 32 15 11 8 9 7 5 11 12 9 8 13 6 6 8 12 4 10 14 8 5 5 4 6 6 4 10 7 6 16 52 7 14 11 14 24 9 13 6 6 6 4 5 10 20 7 7 6 11 6 5 5 16 22 9 7 8 12 11 10 9 4 6 6 8 17 23 11 50 18 25 8 9 22 15 14 13 11 9 10 26 5 10 15 0 45 21 6 8 18 33 35 49 49 43 19 26 11 12 15 14 25 13 8 3 7 8 9 5 4 8 5 2 3 6 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 4 5 3 2 3 5 3 2 4 4 3 2 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 4 6 5 3 4 6 4 4 9 7 5 3 6 11 11 9 20 14 21 84 32 12 16 10 10 5 4 3 4 5 3 3 4 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 80 80 m 1H | 77 76 d 1H J 85 | 75 75 d 1H J 22 | 75 75 dd 1H J 22 86 | 73 73 dt 1H J 8 16 | 37 36 m 4H | 36 36 m 4H | 28 28 dq 1H J 61 68 | 25 24 s 3H | 22 22 s 3H | 14 13 m 2H | 11 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H]1CC[C@@H](N2CCOCC2)CC1 | ir: 0 2 3 4 7 5 3 2 1 2 1 1 0 1 1 1 0 2 7 3 0 1 1 1 0 1 1 0 0 1 1 3 10 4 2 0 0 1 1 0 1 1 1 0 1 2 2 1 1 3 9 3 19 25 30 66 43 73 26 100 7 3 2 5 5 4 4 8 3 1 6 11 16 9 20 30 41 9 4 3 3 27 11 24 12 7 2 3 7 7 5 5 2 5 5 2 6 3 4 6 2 2 2 2 2 1 6 8 3 2 2 1 2 2 1 2 1 2 3 2 2 3 8 4 7 7 10 6 5 9 13 11 5 15 51 25 14 8 4 2 2 1 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 4 4 1 1 2 3 3 10 6 10 1 0 1 1 1 0 1 1 1 1 1 1 1 2 11 31 33 29 5 7 6 7 11 40 43 18 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 36 35 ddd 4H J 7 42 53 | 31 30 ddh 1H J 32 63 94 | 26 25 m 3H | 26 25 m 2H | 18 17 m 4H | 15 15 m 1H | 15 14 m 1H | 15 14 m 2H | 14 14 d 2H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1N(CC(=O)O)C=CC(=O)C1(O)OCc1ccccc1 | ir: 5 5 4 5 5 8 5 6 9 4 13 6 4 5 6 6 3 9 11 6 5 7 16 31 19 19 5 4 6 18 3 5 3 7 7 3 2 4 4 9 12 3 3 4 6 9 4 3 8 3 16 5 3 2 2 1 2 2 1 1 2 2 2 2 4 4 6 2 6 5 2 3 3 7 2 5 15 8 10 35 13 14 30 22 4 9 15 5 3 4 12 5 7 3 4 5 19 18 11 6 5 4 1 3 2 2 1 3 7 7 3 3 5 3 1 5 3 4 4 4 3 3 3 2 3 3 2 3 3 3 4 2 2 10 4 10 2 2 1 2 3 2 13 47 10 4 28 7 4 2 2 5 2 1 1 2 1 1 1 2 33 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 2 2 1 2 2 2 2 3 3 11 6 16 63 10 4 2 4 5 66 58 7 7 100 6 2 3 4 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 3H | 73 73 s 3H | 72 72 ddt 1H J 8 17 76 | 62 62 d 1H J 77 | 47 47 d 2H J 120 | 46 45 d 1H J 124 | 40 40 dd 1H J 10 132 | 39 39 dd 1H J 10 132 | 36 35 qd 1H J 18 75 | 13 13 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C(=N)NO)ccnc1Br | ir: 6 11 11 9 4 9 23 10 21 6 17 9 7 11 8 7 15 7 14 17 10 19 6 4 4 4 4 3 3 4 4 3 5 7 4 3 4 3 4 2 3 3 2 2 2 4 5 2 2 2 2 2 2 1 1 1 2 1 1 1 2 2 1 1 1 2 3 4 2 1 1 2 2 3 5 16 8 3 3 3 24 57 12 3 1 3 23 5 2 3 3 5 1 8 24 100 38 7 0 1 3 2 2 1 2 1 1 1 2 1 1 1 2 5 1 2 2 2 13 6 3 2 1 2 3 3 1 3 5 6 3 4 2 2 2 2 4 7 6 3 2 14 47 30 13 2 2 12 39 8 5 2 2 1 1 3 2 2 2 8 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 2 2 1 2 2 2 2 4 7 8 4 2 4 2 0 4 79 49 5 2 2 3 3 1 11 16 4 2 2 2 4 18 8 87 14 2 2 4 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 94 94 d 1H J 22 | 82 81 d 1H J 40 | 74 73 d 1H J 40 | 73 73 s 1H | 65 64 d 1H J 24 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncc2ccccc12 | ir: 5 12 3 2 2 1 2 1 1 2 5 9 6 17 7 2 6 6 3 8 14 25 14 12 40 13 7 7 5 2 3 3 2 2 1 4 9 1 17 46 83 32 100 13 6 16 8 39 8 0 2 3 7 34 7 5 2 5 2 1 1 2 1 4 2 1 1 5 4 4 2 3 3 4 3 6 5 9 14 34 8 2 4 5 2 6 14 7 5 11 2 3 15 7 3 2 3 2 1 2 2 2 1 2 6 8 2 2 2 2 0 4 17 38 11 4 2 5 2 2 1 2 2 1 1 3 2 3 3 7 9 3 2 2 1 3 11 21 6 13 4 29 13 23 23 18 17 23 6 21 4 2 3 1 1 1 1 12 4 29 4 2 1 1 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 3 14 4 10 87 32 6 3 2 2 1 1 2 1 8 1 2 1 1 1 3 3 2 2 3 3 2 4 22 9 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 91 t 1H J 18 | 90 90 d 1H J 17 | 85 84 m 1H | 80 80 m 1H | 77 77 s 1H | 77 76 ddd 1H J 12 71 84 | 76 75 ddd 1H J 16 74 87 | 73 72 m 4H | 35 34 dd 2H J 7 150 | 33 32 dd 2H J 9 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CO)[C@H]1CC[C@H]2[C@@H]3CCC4=C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C | ir: 2 3 2 3 2 4 23 7 20 24 6 19 17 7 18 6 3 4 3 3 3 8 6 2 1 1 1 1 1 1 4 1 1 2 2 3 1 1 1 1 1 2 1 0 2 4 5 3 2 1 2 1 1 2 1 1 1 1 3 6 3 2 2 3 2 3 3 0 2 1 5 4 1 2 2 3 2 1 2 2 1 2 4 3 3 2 14 84 28 10 13 24 15 4 4 2 2 2 1 1 3 1 0 1 3 2 1 4 4 2 1 2 4 6 5 4 3 5 6 5 6 3 1 2 3 3 1 2 1 6 5 5 5 3 4 9 2 1 1 3 3 6 2 1 1 0 0 1 1 0 0 2 2 1 6 51 5 2 1 17 69 10 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 0 1 1 1 4 3 2 7 7 10 8 5 5 9 3 3 8 20 7 4 4 5 3 7 7 6 8 58 100 25 17 6 7 4 5 2 2 3 6 18 2 1 2 2 1 2 3 2 5 2 6 85 7 6 1 1 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 54 53 s 2H | 36 35 ddd 1H J 48 57 112 | 34 33 ddd 1H J 48 57 112 | 26 25 ddd 1H J 62 89 152 | 25 24 m 2H | 23 23 ddd 1H J 53 81 148 | 20 19 m 2H | 18 17 m 3H | 17 15 m 6H | 14 13 m 4H | 13 12 dddd 1H J 50 62 77 127 | 11 10 dtdd 1H J 13 22 45 93 | 10 10 m 4H | 10 10 s 3H | 7 7 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(C(=O)OCC)CC2(C)C(C)CC1N(C)C2C | ir: 31 16 3 8 4 30 28 46 31 21 54 26 88 19 9 19 10 3 3 4 5 6 7 4 3 7 29 6 3 3 2 3 4 2 2 2 2 1 3 3 2 2 2 3 3 3 4 2 3 2 6 23 9 4 4 2 3 2 2 1 4 10 4 6 12 3 2 2 4 13 9 14 19 9 14 22 18 15 13 73 10 44 81 16 4 2 4 4 2 6 17 5 10 12 31 24 18 19 14 13 46 8 10 5 4 6 16 14 23 8 22 84 90 26 53 26 25 35 29 32 15 37 42 31 21 17 15 9 12 10 11 12 19 11 5 5 4 2 1 2 3 1 6 10 72 100 32 3 7 4 4 1 1 3 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 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 3 4 23 8 3 5 4 7 15 7 6 11 10 9 17 45 62 12 10 7 4 2 4 4 3 2 2 2 1 2 2 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 42 40 m 5H | 32 31 dddp 1H J 15 44 58 73 | 26 25 d 1H J 134 | 24 24 t 3H J 15 | 23 23 d 1H J 134 | 21 19 m 2H | 18 17 ddd 1H J 54 63 128 | 13 12 t 6H J 60 | 11 10 d 3H J 59 | 10 9 t 3H J 16 | 9 9 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)COc1ccc(CCC(NS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)cc1 | ir: 2 2 3 4 13 3 2 3 2 2 2 15 4 3 2 3 14 2 2 1 1 4 2 1 1 2 2 2 7 2 2 2 3 5 13 3 2 2 2 4 4 3 3 1 9 3 2 4 4 2 2 1 4 16 11 13 17 12 3 4 2 3 4 7 6 25 6 5 3 12 5 2 2 2 2 3 5 3 3 5 5 2 3 19 4 2 2 15 5 2 2 5 52 3 3 3 4 3 6 5 4 3 9 10 25 14 8 4 5 4 2 5 12 3 3 3 6 2 7 5 3 3 6 13 2 4 4 4 5 3 2 2 2 2 2 2 3 3 3 4 2 2 3 7 8 4 6 3 11 4 2 2 4 5 2 2 2 1 3 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 4 5 4 18 32 4 4 6 3 2 1 1 2 1 1 1 2 1 1 2 3 1 0 4 8 52 100 1 0 3 3 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 td 1H J 6 18 | 85 85 dt 1H J 18 49 | 77 76 m 1H | 76 76 m 4H | 73 73 dd 1H J 47 80 | 70 70 dt 2H J 8 87 | 69 68 m 2H | 61 60 d 1H J 104 | 47 47 s 2H | 44 43 m 1H | 43 43 s 1H | 43 42 d 1H J 66 | 29 28 m 1H | 28 27 dtt 1H J 9 84 143 | 23 22 dtd 1H J 70 82 135 | 21 20 dtd 1H J 71 83 137 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1CCC2(CC1)CC(=O)N(c1ccccc1)C2 | ir: 1 5 3 3 3 1 3 1 1 5 7 5 7 6 3 11 6 5 0 29 44 48 53 11 17 5 5 3 2 5 8 3 3 4 3 2 2 5 3 6 12 18 5 3 3 2 2 1 1 1 1 1 2 6 4 6 1 5 6 3 2 2 1 1 1 2 3 4 4 8 2 1 3 2 3 9 12 34 20 17 9 11 11 5 4 8 3 7 2 1 2 2 2 2 2 2 2 3 4 2 3 2 1 1 2 3 10 5 2 4 4 2 4 4 8 3 3 2 2 4 3 1 3 3 5 3 2 2 2 5 2 2 1 2 2 8 2 5 2 1 1 3 9 48 28 5 4 4 10 33 15 17 15 15 3 2 2 0 1 1 8 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 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 4 4 4 6 3 2 3 4 4 6 13 20 8 15 10 6 3 1 1 2 2 2 37 100 47 8 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 73 ddd 2H J 13 64 83 | 73 72 m 3H | 41 41 s 2H | 24 24 s 2H | 23 22 p 1H J 60 | 20 19 ddt 2H J 61 85 133 | 18 17 ddd 2H J 60 88 136 | 17 16 ddt 2H J 60 88 134 | 16 15 ddd 2H J 61 86 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCc1cnoc1-c1ccc2c(c1)OCO2 | ir: 0 1 0 1 1 1 1 2 3 5 3 4 3 5 3 2 2 5 3 6 16 15 18 9 5 3 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 2 3 17 5 2 1 1 0 0 2 1 2 4 5 3 5 3 9 9 3 1 1 1 2 3 7 11 11 12 8 4 6 1 1 1 2 1 3 2 1 1 0 1 1 1 1 1 1 1 1 1 1 0 2 3 2 1 1 2 1 2 2 1 1 1 2 2 2 2 3 2 2 2 3 1 2 1 1 2 1 1 2 2 1 1 1 2 2 3 6 20 6 6 7 10 2 1 1 1 4 1 2 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 0 1 1 3 3 3 3 2 8 4 2 2 2 2 3 3 10 100 26 5 3 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 9 | 75 74 dd 1H J 16 82 | 74 73 d 1H J 17 | 69 69 d 1H J 82 | 61 60 s 2H | 31 30 td 2H J 10 92 | 27 26 t 2H J 91 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC[C@H](CN2C(=O)c3ccccc3C2=O)[C@H](O)C1 | ir: 4 7 2 6 14 5 5 4 6 8 16 12 15 7 7 7 4 7 4 9 7 2 3 4 7 4 2 2 3 2 2 3 4 3 8 3 8 2 4 21 100 16 4 2 3 2 9 5 2 2 3 2 3 2 2 2 2 3 4 3 3 4 3 3 3 2 3 3 2 1 4 3 2 2 3 3 2 2 2 5 3 2 3 3 2 2 3 3 2 2 3 3 4 4 8 26 15 5 3 4 2 3 4 5 6 4 3 4 3 3 2 2 2 2 4 4 4 5 6 14 12 14 4 5 3 6 4 4 4 8 8 4 26 11 6 5 9 6 35 3 1 2 2 2 2 2 2 2 2 3 3 17 4 0 49 1 6 3 2 4 3 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 4 3 2 2 2 3 3 3 2 7 14 6 7 25 17 3 3 12 40 25 12 5 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 79 78 dd 2H J 31 51 | 77 77 dd 2H J 31 51 | 41 40 dd 1H J 60 148 | 40 39 dtd 1H J 19 45 58 | 38 38 m 2H | 37 36 ddd 1H J 53 81 123 | 36 35 dd 1H J 48 119 | 34 33 ddd 1H J 53 81 123 | 30 30 d 1H J 57 | 23 22 qt 1H J 41 62 | 20 19 dddd 1H J 53 66 81 120 | 18 17 dddd 1H J 37 53 80 118 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CCc2cnc3[nH]c(-c4cnn(C5CCOCC5)c4)cc3n2)cc(OC)c1 | ir: 1 1 1 1 1 1 2 7 14 15 9 6 2 2 3 2 2 2 3 2 3 3 2 2 2 1 2 1 2 2 3 25 5 3 2 2 3 2 5 9 6 3 4 3 3 4 10 11 18 5 1 1 2 3 2 1 2 3 2 2 7 3 3 13 12 10 17 18 14 12 9 3 6 5 5 7 2 3 1 1 10 5 2 2 1 2 1 1 1 3 18 33 26 12 15 13 4 4 1 3 2 2 4 5 3 2 2 3 2 3 6 17 6 6 5 3 3 6 13 7 3 2 2 4 4 4 8 3 2 2 1 6 6 5 12 12 11 5 2 2 10 2 1 1 2 9 1 1 2 2 4 7 16 4 12 5 4 0 2 8 61 17 6 4 59 3 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 5 2 4 2 2 2 2 2 5 4 10 8 8 97 14 35 11 14 6 4 2 3 1 1 1 2 2 2 1 1 1 1 1 4 4 4 3 7 3 100 13 6 5 4 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 t 1H J 8 | 80 80 s 1H | 77 77 t 1H J 7 | 74 74 s 1H | 64 64 m 2H | 64 63 t 1H J 24 | 45 44 m 1H | 38 38 s 6H | 38 37 m 2H | 37 36 ddd 2H J 35 62 104 | 31 29 m 4H | 22 21 ddt 2H J 36 62 147 | 19 18 ddt 2H J 36 62 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(Nc2c(C#N)cnc3cnc(NCc4cccnc4)cc23)c1 | ir: 2 6 18 14 9 6 14 17 20 31 30 26 11 6 9 35 18 7 9 3 2 4 7 11 13 7 20 27 19 74 22 18 13 100 12 3 53 27 6 6 4 9 4 2 13 8 17 56 8 6 6 5 2 1 2 3 5 7 4 7 6 8 10 6 4 2 4 4 6 18 11 9 4 3 4 3 2 8 6 5 2 3 3 4 2 2 2 3 16 7 23 7 0 4 34 19 4 5 8 2 2 2 3 1 4 4 16 6 3 2 5 8 36 4 8 3 5 3 14 3 5 4 9 18 5 7 11 5 5 4 6 4 9 5 2 3 4 4 35 19 6 3 15 9 15 10 6 9 23 22 16 5 5 8 4 4 28 7 14 26 5 4 33 21 2 2 3 7 1 1 1 1 1 2 1 1 1 2 1 0 1 4 30 5 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 1 2 3 2 3 5 10 8 39 34 10 6 2 3 2 3 2 2 1 1 1 1 1 3 3 3 4 3 8 4 15 26 44 33 57 64 7 5 4 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 s 1H | 88 87 s 1H | 87 86 dq 1H J 10 21 | 85 84 ddd 1H J 14 21 42 | 84 84 s 1H | 78 77 dtt 1H J 8 19 77 | 74 74 s 1H | 74 73 t 1H J 62 | 73 72 dd 1H J 43 78 | 72 71 m 2H | 69 68 m 2H | 48 48 dt 2H J 9 63 | 24 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Nc1cncc(-n2cnc3ccc(NC(=O)c4ccncc4)cc32)n1)c1ccccc1 | ir: 0 3 6 7 7 7 16 3 3 7 6 8 5 9 26 19 12 41 19 24 35 16 9 6 3 3 8 5 7 14 24 19 28 3 5 11 8 21 30 12 7 5 24 4 2 2 3 3 9 5 6 3 1 2 35 17 8 0 1 2 7 2 2 13 11 31 7 14 27 14 12 12 7 5 3 2 4 2 2 2 5 14 13 5 1 1 3 5 4 16 28 10 4 2 2 2 1 0 2 9 13 1 3 2 4 9 9 3 1 3 2 9 9 10 28 9 2 2 4 5 5 5 7 2 4 4 4 9 22 17 19 6 1 1 1 5 4 1 4 5 7 40 11 56 10 13 13 100 33 5 10 10 40 9 3 4 5 4 3 4 3 7 6 1 5 1 1 1 1 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 3 5 5 8 21 94 48 19 4 5 1 1 1 1 1 1 1 1 0 1 1 1 2 1 2 3 1 5 11 31 46 24 33 4 2 2 0 3 1 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 m 2H | 88 87 m 2H | 81 80 d 1H J 18 | 77 77 dd 2H J 26 49 | 77 76 m 2H | 76 76 dd 1H J 21 80 | 74 74 m 2H | 73 73 m 3H | 67 66 d 1H J 84 | 49 48 dq 1H J 62 84 | 16 16 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2ccc(N)c(-n3cccn3)c2)CC1 | ir: 13 3 3 6 2 4 7 15 9 8 10 10 18 10 6 2 3 3 2 3 2 2 3 2 2 2 10 3 2 1 1 2 1 1 2 1 1 2 2 1 27 8 2 3 3 1 1 2 1 1 1 0 2 2 24 11 3 2 5 2 3 1 1 4 2 6 6 10 2 9 6 3 1 2 2 6 4 6 8 13 15 3 2 2 6 1 1 1 3 7 11 4 3 2 4 2 3 5 5 23 7 4 3 2 1 1 1 1 1 2 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 0 1 1 1 2 7 4 1 5 3 1 0 1 2 6 6 6 13 4 58 19 23 4 2 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 5 4 7 6 23 5 9 6 3 2 1 1 1 1 1 1 0 1 0 1 1 9 16 3 1 0 1 1 1 1 1 2 2 47 100 3 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 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; 1HNMR: 80 80 m 1H | 78 77 m 1H | 73 73 dd 1H J 7 14 | 69 69 m 2H | 66 65 t 1H J 21 | 55 54 s 2H | 33 33 t 4H J 47 | 32 32 dt 2H J 48 112 | 29 28 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCO/C=C/C#N | ir: 0 31 59 28 1 32 57 26 2 35 55 23 6 37 53 22 7 39 53 22 10 43 49 17 12 44 47 16 15 47 44 13 16 47 41 11 18 49 39 9 20 51 37 7 23 53 35 7 26 55 34 5 27 57 31 2 33 64 36 4 38 59 30 5 34 57 27 24 43 71 38 10 54 78 67 40 63 67 34 27 44 49 24 21 53 48 21 19 47 42 14 19 47 40 12 20 48 37 10 23 50 37 11 25 52 34 7 26 53 32 5 30 56 32 3 30 57 28 8 34 54 27 7 34 53 27 58 59 100 56 38 41 51 21 13 39 46 19 15 41 44 17 17 42 42 15 18 44 40 14 20 46 38 12 22 48 37 11 25 50 34 9 25 51 32 7 27 52 31 6 29 54 29 6 31 53 28 7 33 51 25 9 37 50 27 12 35 47 22 13 37 45 20 15 39 43 19 16 40 41 17 18 42 39 16 20 44 38 14 22 45 36 13 23 47 35 11 25 48 33 10 27 50 31 8 28 51 30 7 30 51 28 9 31 49 27 10 33 48 25 12 34 46 23 14 36 44 22 15 37 43 21 17 39 41 19 18 40 40 18 20 42 38 16 22 43 37 16 24 46 37 14 25 48 34 14 28 50 33 13 29 50 33 16 40 92 61 24 34 49 29 12 32 47 27 13 33 45 25 14 35 43 24 16 36 42 22 17 37 41 21 19 39 39 19 20 40 38 18 22 41 36 17 23 42 35 16 24 43 34 15 26 45 32 13 27 46 31 12 28 47 30 11 30 47 28 12 31 45 27 14 32 44 26 15 33 43 25 17 34 41 23 18 36 40 22 19 37 39 21 20 38 37 20 22 39 36 19 23 40 35 18 24 41 34 17 26 42 32 16 27 43 31 15 28 44 30 14 29 45; 1HNMR: 70 69 dt 1H J 9 130 | 48 48 d 1H J 130 | 39 38 qd 2H J 9 63 | 13 13 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCNc1cccc(C(F)(F)F)c1 | ir: 4 3 5 16 41 29 12 15 26 21 17 19 7 3 3 3 13 8 3 5 9 14 9 2 2 3 2 2 2 3 10 31 4 1 3 2 2 1 1 2 2 1 1 3 2 0 3 37 50 7 2 3 4 4 2 1 3 3 5 12 3 2 2 2 3 1 4 22 17 6 4 3 3 9 6 2 2 2 2 2 4 7 4 2 1 1 1 1 2 2 1 1 3 3 7 4 2 4 10 27 21 3 4 4 31 18 4 2 2 2 2 2 7 21 68 28 11 8 3 2 23 18 5 4 9 9 9 2 4 14 3 2 2 1 1 2 2 3 6 8 4 1 4 15 72 100 15 1 2 4 3 1 3 11 2 3 41 79 2 1 2 5 17 22 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 2 2 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 2 3 6 5 8 42 50 36 10 3 4 2 3 4 2 2 2 2 1 2 3 2 4 4 4 5 2 4 33 18 26 87 24 12 5 1 1 3 2 1 3 3 2 1 1 2 2 2 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1; 1HNMR: 74 74 dd 1H J 75 104 | 72 72 ddd 1H J 12 22 103 | 71 71 t 1H J 22 | 67 66 ddd 1H J 12 21 75 | 50 49 t 1H J 33 | 41 41 d 2H J 31 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1nc(NC2CCC3(CC2)OCCO3)n[nH]1 | ir: 1 2 1 1 1 2 6 1 1 0 0 1 1 1 2 5 1 0 4 1 1 1 1 0 1 1 2 3 3 4 5 4 8 2 2 2 1 2 4 1 1 1 3 5 1 1 1 1 1 1 1 1 1 3 2 0 1 1 1 1 1 7 2 3 2 1 6 2 6 1 2 3 2 1 3 5 9 2 3 1 1 1 2 13 8 1 0 1 1 1 1 1 0 1 1 3 12 6 4 15 14 21 16 3 3 4 10 28 12 23 16 36 19 3 6 7 4 6 17 2 14 25 13 4 8 7 14 7 6 3 3 16 3 1 1 1 0 0 0 0 0 0 2 2 3 7 3 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 4 8 12 11 6 6 6 4 2 6 100 24 7 3 0 2 2 1 0 1 1 1 1 5 27 42 10 4 1 1 1 1 3 64 5 2 1 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 58 57 d 1H J 64 | 42 41 dp 1H J 54 64 | 39 39 s 3H | 21 20 dddd 2H J 53 70 91 137 | 19 18 m 2H | 18 17 m 2H | 18 16 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1ccc(CO)cc1 | ir: 2 4 2 2 2 1 1 5 5 3 2 3 3 2 2 7 5 2 2 3 3 2 2 3 2 1 1 2 2 1 1 2 3 2 5 3 5 1 1 2 1 0 1 2 2 1 6 5 4 2 3 3 3 11 22 9 4 3 2 4 4 1 2 3 3 2 6 9 6 6 6 10 5 6 9 3 6 7 4 3 3 5 4 5 9 15 100 22 13 5 4 5 1 2 2 2 1 3 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 1 3 3 5 6 6 3 2 1 2 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 4 23 11 15 3 2 3 5 1 1 1 2 1 0 1 2 2 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 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 4 6 10 25 17 8 5 5 4 1 1 7 11 6 1 1 1 1 0 1 1 1 0 1 1 1 0 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 72 dt 2H J 9 87 | 70 69 m 2H | 52 52 s 2H | 46 45 dt 2H J 9 57 | 35 35 s 3H | 25 25 t 1H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CCC(=O)N[C@@H]2CC[C@@H](C)CC2)ccc1OCCN1CCCC1 | ir: 3 6 8 20 6 3 5 4 2 4 4 7 11 4 3 4 3 6 10 6 5 4 8 8 13 6 14 5 9 8 8 11 5 13 16 20 31 32 10 10 16 15 11 9 12 2 9 5 6 8 5 8 12 11 34 11 8 10 6 2 5 5 3 9 10 14 12 17 23 6 8 2 7 3 5 2 4 5 15 21 7 5 5 6 8 4 9 14 13 2 9 10 11 9 8 9 4 5 7 6 12 12 7 11 5 8 25 18 16 19 13 27 25 17 11 4 4 4 9 7 10 10 5 10 11 9 15 8 3 4 7 2 4 7 5 4 2 3 4 1 4 6 15 23 17 65 58 100 22 16 15 6 6 7 8 3 2 1 1 2 1 0 3 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 0 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 3 4 2 3 5 5 8 11 5 5 9 9 14 17 30 19 29 22 45 24 13 3 3 3 2 2 1 2 2 1 1 2 3 4 3 2 4 6 6 9 21 47 59 11 15 14 7 5 4 4 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 68 67 m 3H | 59 58 d 1H J 88 | 42 41 m 2H | 39 38 s 2H | 35 34 dtt 1H J 36 62 88 | 32 31 m 4H | 30 30 t 2H J 59 | 29 28 ddt 2H J 11 86 92 | 25 25 t 2H J 85 | 20 19 p 4H J 20 | 17 17 dddd 2H J 37 53 79 134 | 16 14 m 4H | 14 12 m 3H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC#CCCCCc1cccc(Cl)c1 | ir: 2 1 2 3 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 2 1 1 2 2 2 2 3 5 5 6 2 2 1 1 2 1 1 1 1 1 1 1 8 12 7 16 1 2 2 1 1 1 1 1 1 1 1 1 1 1 0 2 4 5 2 6 2 9 1 1 2 3 3 2 1 14 24 8 6 5 3 3 10 10 3 4 2 2 5 7 12 41 31 31 16 15 5 4 1 2 1 1 1 1 2 2 4 6 7 1 2 2 2 2 4 5 4 8 3 2 4 5 2 1 1 3 1 1 1 1 1 0 1 1 3 1 10 8 2 1 1 1 2 1 1 1 0 1 4 4 4 4 6 2 1 1 4 3 0 0 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 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 4 3 4 3 3 2 1 2 3 6 3 8 30 31 100 14 3 4 4 3 3 4 6 2 3 2 3 2 1 1 2 2 1 2 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 72 m 2H | 71 71 dp 1H J 9 24 | 71 70 m 1H | 69 69 s 1H | 27 26 tt 2H J 9 70 | 25 24 t 2H J 60 | 17 16 m 2H | 16 16 pd 2H J 10 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CCCOCCc1ccccc1 | ir: 8 3 4 2 2 2 4 3 3 2 1 21 6 4 3 3 8 5 4 4 7 7 4 22 11 9 4 4 4 11 71 9 2 8 4 1 2 16 15 82 89 24 13 8 14 1 4 7 4 3 3 5 4 11 6 3 4 4 2 3 4 1 2 8 9 35 17 20 38 25 12 8 6 22 11 11 5 4 22 3 2 2 1 2 1 1 3 2 6 55 6 4 3 2 3 2 2 13 9 8 7 4 4 10 16 5 10 11 5 15 12 12 2 5 4 3 4 4 5 5 3 11 4 7 3 5 2 3 5 13 6 5 2 9 11 62 9 2 3 1 3 12 14 25 21 9 21 18 8 9 6 20 12 4 3 1 0 3 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 2 5 5 3 9 4 6 5 8 4 2 4 3 5 11 43 28 35 100 53 11 7 4 3 2 4 3 2 2 2 2 1 1 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 97 96 tt 1H J 9 58 | 73 72 m 3H | 72 71 dtdd 2H J 11 20 41 51 | 38 37 td 2H J 9 60 | 36 36 m 2H | 29 28 tt 2H J 9 60 | 26 25 q 2H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1 | ir: 6 5 5 7 7 5 16 4 5 6 8 17 8 5 2 3 9 5 8 11 8 8 17 7 4 4 5 12 8 4 4 5 7 5 6 9 29 19 11 40 47 33 8 10 8 8 5 11 9 5 12 10 6 20 79 11 5 0 4 7 5 0 5 8 4 2 6 11 33 28 8 9 2 0 4 5 4 2 4 5 2 2 6 5 2 3 6 6 1 3 11 7 4 3 6 4 2 9 17 5 2 3 5 4 6 10 5 4 13 7 9 7 4 7 7 6 19 8 18 13 9 10 12 12 19 32 14 16 28 6 6 4 1 3 4 15 23 12 6 2 2 5 10 2 3 11 9 6 9 22 5 9 11 100 7 2 71 5 3 4 3 5 5 2 2 3 3 2 3 4 3 1 3 4 3 1 3 4 2 1 3 4 6 2 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 4 2 3 5 4 2 3 7 6 2 5 5 4 2 6 21 36 14 39 57 54 39 10 7 5 4 5 6 3 2 5 5 2 2 5 4 3 2 3 4 6 4 5 30 38 9 7 4 6 5 5 6 2 2 4 3 2 2 3 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 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1; 1HNMR: 81 80 t 1H J 22 | 79 79 d 1H J 22 | 74 74 m 2H | 73 73 d 1H J 22 | 72 71 m 2H | 66 66 t 1H J 38 | 42 41 t 2H J 60 | 34 33 td 2H J 37 54 | 24 24 d 3H J 9 | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(Nc2cc(-c3ccccc3)nc(N3CCC(O)CC3)n2)cc1 | ir: 2 5 3 2 2 2 2 2 5 8 17 3 3 3 1 1 2 2 2 1 1 1 3 4 5 1 2 2 3 2 4 2 1 2 3 1 24 40 14 22 6 3 4 1 1 0 1 1 1 1 1 0 1 4 5 7 15 4 2 3 1 0 3 1 2 8 17 6 5 6 2 1 1 1 1 1 1 1 2 0 1 1 2 3 2 6 19 43 18 2 2 1 2 1 2 2 2 2 1 0 2 2 0 8 9 2 3 3 3 6 4 1 4 3 2 4 1 2 4 2 2 1 2 3 1 1 1 1 1 1 3 3 2 2 3 1 1 1 1 1 4 3 1 10 6 9 31 10 35 15 47 23 4 4 2 2 3 27 3 0 1 2 7 18 5 4 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 2 1 1 2 3 2 3 2 4 2 1 4 6 11 5 19 11 26 8 4 3 6 6 19 100 21 7 3 2 2 2 0 0 2 2 1 1 1 2 2 7 17 51 10 4 3 2 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 0 0 0 0 0; 1HNMR: 90 90 s 1H | 78 78 m 2H | 75 74 m 2H | 74 73 m 1H | 73 72 m 2H | 71 70 m 2H | 69 68 s 1H | 40 39 ddd 2H J 71 99 152 | 39 38 h 1H J 48 | 37 36 ddd 2H J 70 98 154 | 30 30 d 1H J 48 | 25 25 s 2H | 22 21 dddd 2H J 49 71 99 128 | 19 18 dddd 2H J 49 71 99 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(O)nc(O)c1C#N | ir: 6 5 4 6 12 9 53 11 9 22 16 7 4 8 13 27 100 14 16 7 7 4 4 6 6 5 8 7 16 27 32 10 8 10 15 5 5 6 6 4 6 19 15 27 10 4 5 6 5 6 6 6 5 6 6 6 7 14 14 11 9 8 11 10 22 11 13 10 24 14 36 19 9 13 11 12 11 11 15 31 26 4 7 6 4 4 6 5 5 5 6 5 4 5 6 5 4 4 5 5 5 14 24 6 4 4 5 5 4 4 5 6 12 25 11 5 4 6 7 5 26 11 7 5 4 5 6 5 4 8 8 5 3 14 6 5 5 4 4 5 5 4 4 10 94 66 9 0 25 11 5 3 4 6 5 3 4 13 25 7 5 5 5 4 4 6 5 3 4 6 5 3 5 6 4 3 5 7 4 2 6 12 4 12 4 3 5 5 4 4 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 5 5 4 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 4 5 6 7 5 6 25 26 8 6 5 5 5 5 4 6 54 75 8 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 5 5 4 5 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 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4; 1HNMR: 85 84 s 1H | 61 61 s 1H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1cc(-n2cc(C(N)=O)c(-c3ccccc3Cl)n2)c(C)cn1 | ir: 0 1 1 1 2 1 6 1 0 1 3 6 11 19 20 1 3 5 1 4 1 1 2 2 7 8 2 4 2 5 2 5 5 1 26 18 8 7 9 21 19 24 12 59 12 1 2 2 1 0 1 1 0 1 1 0 1 1 1 1 2 1 1 1 1 3 5 14 10 3 4 2 2 2 2 2 1 4 6 2 2 2 1 0 1 2 0 6 2 1 1 1 1 2 14 3 1 1 1 0 1 1 1 1 0 0 0 0 1 1 1 0 0 1 0 1 2 5 1 0 1 1 2 1 1 1 1 1 2 2 1 1 3 3 18 2 5 3 1 2 1 6 23 20 8 40 20 34 7 3 42 10 2 1 2 2 3 4 24 2 4 2 2 100 1 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 1 0 1 1 1 1 0 1 1 1 2 2 3 5 3 5 15 11 7 12 3 7 1 2 0 1 1 0 0 0 1 1 1 3 22 3 1 5 5 11 16 7 7 6 3 5 8 29 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 s 1H | 83 83 s 1H | 80 79 s 1H | 78 78 s 1H | 77 77 dd 1H J 13 87 | 76 76 s 2H | 75 74 m 2H | 74 73 m 1H | 24 24 d 3H J 7 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(-c2nc3cccnc3n2C2CCNCC2)cc1 | ir: 2 2 3 3 2 2 2 4 4 6 4 5 5 2 3 51 0 17 3 5 10 15 10 32 8 4 3 9 6 9 4 6 8 10 54 11 37 63 83 56 19 15 67 13 8 3 3 3 3 3 3 4 4 5 4 4 11 8 11 22 7 13 20 13 2 2 2 7 10 16 10 11 3 2 4 6 3 9 4 4 2 2 3 42 3 4 3 14 5 3 2 3 2 9 2 2 2 4 5 3 6 2 3 4 8 6 7 4 3 4 11 7 14 23 48 88 40 16 5 8 12 7 6 9 9 10 15 30 53 27 15 5 0 6 8 12 10 24 100 98 15 11 72 11 5 9 2 4 6 29 3 4 5 1 42 6 4 6 4 3 3 8 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 3 4 4 5 6 7 4 6 10 13 11 16 68 41 39 16 3 4 6 3 3 2 3 3 3 3 4 4 4 3 1 26 91 37 7 4 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 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2; 1HNMR: 85 84 dd 1H J 20 38 | 80 80 dd 1H J 21 67 | 77 77 m 2H | 76 75 m 2H | 75 75 m 1H | 74 74 dd 1H J 38 66 | 45 45 p 1H J 48 | 33 33 p 1H J 31 | 31 30 dddd 2H J 23 31 51 128 | 29 29 dddd 2H J 23 31 53 128 | 21 20 dtd 2H J 23 49 123 | 20 19 dtd 2H J 23 49 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(CN)(C(C)C)C(C)C | ir: 4 2 3 2 1 1 2 2 0 2 2 2 3 4 3 1 0 3 2 1 1 2 2 1 1 1 2 1 2 2 2 2 5 4 1 0 1 2 2 0 0 2 2 1 3 5 17 13 7 3 3 4 2 16 8 1 5 12 5 13 52 45 8 11 16 10 10 11 27 53 100 21 15 10 9 11 8 6 5 21 21 5 8 4 7 4 4 3 3 3 1 2 2 2 2 4 5 5 5 6 5 4 1 2 2 3 2 3 5 2 2 4 5 4 2 3 2 3 7 4 6 9 5 13 16 16 13 78 49 27 8 16 20 32 18 37 33 15 28 23 16 10 2 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 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 1 1 1 0 0 1 1 0 1 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 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 2 1 1 1 1 1 1 1 2 3 4 2 3 1 1 2 3 3 5 6 5 5 12 18 8 6 3 2 1 1 1 2 1 2 1 3 6 5 16 17 61 61 48 40 23 14 5 14 28 97 19 5 2 2 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 29 28 t 2H J 50 | 16 15 hept 3H J 60 | 13 13 t 2H J 50 | 8 7 d 17H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)ccnc3[nH]2)CC1 | ir: 1 7 5 4 9 9 6 7 7 6 2 9 11 10 10 6 5 4 3 7 6 10 7 9 7 4 3 3 3 4 12 2 3 2 3 2 2 17 15 75 54 23 16 4 4 3 37 49 6 2 4 15 8 9 70 13 3 0 3 4 2 1 6 3 2 2 5 12 6 5 4 2 4 5 8 9 2 1 2 3 6 4 2 2 2 18 3 5 3 2 5 4 4 2 4 6 7 1 5 5 8 7 41 20 3 5 10 5 3 7 7 35 86 28 9 4 3 2 5 5 3 4 3 2 1 2 2 2 1 7 9 5 3 6 4 2 1 2 1 2 3 3 4 5 3 7 17 51 12 7 7 8 12 100 9 4 9 23 7 3 72 3 14 22 4 15 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 2 3 6 12 14 12 19 13 14 4 5 3 1 1 1 2 1 2 2 2 2 0 2 2 2 1 3 6 6 6 26 47 84 38 40 30 9 5 4 1 2 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 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 1 0 1 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 89 89 s 1H | 85 84 s 1H | 84 84 d 1H J 38 | 83 82 d 1H J 17 | 76 76 t 1H J 19 | 76 75 d 1H J 75 | 73 73 s 1H | 72 71 dd 1H J 21 76 | 70 69 d 1H J 40 | 61 60 tt 1H J 9 37 | 57 56 s 1H | 41 40 dt 2H J 11 37 | 38 38 m 2H | 33 32 ddq 2H J 10 43 61 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)cc1C(C)C | ir: 6 3 0 3 5 3 0 5 6 4 2 4 4 2 1 3 5 3 4 6 7 5 2 3 5 5 1 3 3 1 1 3 3 1 2 4 5 6 7 7 8 3 3 4 3 0 2 5 3 1 3 12 44 62 53 23 5 4 4 5 3 4 14 21 17 3 6 29 25 7 4 5 3 3 6 11 15 22 6 5 2 3 5 7 11 1 5 6 2 3 6 4 1 2 5 4 3 5 9 4 1 6 10 8 1 5 11 7 4 3 5 3 1 3 6 4 8 13 13 11 10 10 17 11 3 4 9 4 2 6 4 2 1 3 4 2 2 3 3 3 3 2 7 57 20 8 5 1 5 100 88 4 5 22 7 4 2 4 3 1 4 12 3 0 2 4 3 0 2 4 2 0 2 4 2 0 3 4 2 1 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 2 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 4 5 4 3 2 3 4 4 2 3 6 5 7 7 25 23 32 62 80 56 15 10 10 5 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 4 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 74 74 m 1H | 74 74 s 1H | 69 68 dt 1H J 11 88 | 38 38 s 2H | 32 31 pd 1H J 8 67 | 13 12 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNC(=O)c1cccs1 | ir: 2 3 3 3 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 8 12 8 3 3 3 2 2 4 4 0 1 27 45 25 11 0 2 7 8 4 4 4 3 2 3 3 3 2 2 3 3 2 3 3 3 3 5 4 4 5 16 11 6 4 3 3 2 2 3 3 2 6 7 2 3 3 2 2 3 3 5 9 13 4 3 3 3 3 2 3 3 3 2 2 2 2 3 2 3 3 3 3 3 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 10 13 11 50 66 8 5 3 2 3 3 2 2 16 9 3 3 3 8 8 4 4 7 8 3 2 3 3 4 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 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 3 3 3 2 3 3 3 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 2 2 2 2 2 3 3 3 2 3 3 3 2 3 3 3 3 6 5 7 7 10 5 3 3 3 3 3 3 2 3 3 8 28 23 3 4 3 5 11 100 91 8 6 8 14 7 3 3 4 3 3 3 2 2 3 3 2 2 3 4 3 3 3 5 3 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 91 91 t 1H J 37 | 78 78 dd 1H J 16 53 | 77 77 dd 1H J 16 64 | 72 72 dd 1H J 53 64 | 43 43 d 2H J 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C(C)C | ir: 5 1 5 2 3 4 2 4 2 1 3 2 3 2 4 2 3 3 1 2 1 2 2 1 1 4 3 2 1 2 11 3 1 1 0 1 1 0 1 1 3 3 4 1 1 1 1 1 0 1 0 2 1 0 1 6 3 1 1 1 1 0 2 1 2 5 2 1 3 2 1 3 2 3 1 3 5 2 2 3 1 1 1 1 2 1 4 15 7 3 2 3 10 19 1 3 2 2 1 1 1 1 1 1 1 1 1 1 6 2 1 2 3 1 1 1 0 1 1 3 3 2 2 1 1 1 4 2 3 3 1 1 1 2 1 3 3 4 1 1 2 1 3 21 16 19 10 1 1 3 2 1 1 1 1 4 1 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 0 2 3 4 13 8 26 25 4 3 3 8 43 100 50 8 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 79 78 s 1H | 75 74 m 4H | 74 73 m 1H | 73 72 m 2H | 66 66 m 1H | 62 61 ddt 1H J 9 66 174 | 47 46 m 1H | 43 43 d 1H J 53 | 43 42 m 1H | 37 37 s 2H | 37 36 d 1H J 53 | 34 33 hept 1H J 63 | 27 26 dd 1H J 70 167 | 24 24 dd 1H J 69 167 | 21 20 m 1H | 18 17 dtd 1H J 9 82 137 | 14 13 dd 6H J 6 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1-c1cccc(-c2ccccn2)c1 | ir: 0 1 1 10 11 3 2 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 2 8 7 2 2 2 2 4 2 6 57 13 20 18 7 2 3 4 2 4 2 1 2 2 4 14 4 2 1 1 1 1 1 1 2 4 2 4 8 6 2 3 2 2 3 8 6 4 2 8 7 4 4 4 3 1 1 1 1 2 10 13 2 1 1 1 1 1 1 3 2 4 1 1 1 1 1 1 1 1 1 0 1 1 1 3 1 1 3 3 1 1 1 1 6 12 4 5 1 1 2 2 1 1 3 6 27 21 9 7 16 5 4 3 2 2 3 4 18 13 6 2 4 8 7 8 17 16 3 1 5 2 1 1 4 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 2 1 2 3 2 3 5 7 28 100 64 10 6 3 2 1 2 2 1 2 1 1 1 1 1 0 0 1 1 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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; 1HNMR: 87 87 dd 1H J 18 40 | 80 79 q 1H J 15 | 78 78 m 1H | 77 77 ddd 2H J 14 29 75 | 77 76 td 1H J 16 72 | 76 75 m 2H | 73 73 td 1H J 14 75 | 73 72 td 1H J 14 75 | 72 72 m 2H | 24 24 d 3H J 6 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1 | ir: 8 7 6 9 7 9 14 12 16 15 20 14 13 10 26 28 60 45 33 16 11 12 8 7 8 6 6 12 6 5 4 7 8 7 5 7 6 5 6 9 6 5 6 7 6 4 6 8 7 7 12 14 11 8 11 23 27 6 6 8 6 6 5 7 7 6 8 7 8 9 10 8 6 4 8 7 6 5 6 6 9 16 13 8 6 6 7 11 6 8 9 7 10 8 11 7 6 8 11 9 5 6 7 8 5 12 9 16 14 9 12 9 7 10 12 14 21 27 29 20 9 21 14 34 11 12 12 6 4 7 7 6 20 13 16 6 7 8 8 4 4 7 8 8 3 8 7 3 4 8 26 3 17 23 70 88 46 0 6 11 6 3 7 7 6 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 6 5 5 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 5 6 6 5 4 6 6 5 5 6 6 5 5 6 5 5 5 6 6 5 5 6 6 5 6 8 6 10 9 15 12 12 7 7 13 6 12 29 27 23 10 38 21 8 8 7 6 6 5 6 5 5 6 7 6 7 6 7 5 5 8 7 8 11 39 100 21 10 12 17 10 8 6 6 5 6 7 7 5 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 6 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 4; 1HNMR: 71 71 s 1H | 71 70 d 2H J 7 | 68 67 t 1H J 10 | 45 44 d 1H J 115 | 42 42 d 1H J 113 | 31 30 m 1H | 29 28 m 2H | 28 27 dddd 1H J 9 59 84 143 | 26 26 ddd 1H J 9 80 147 | 22 21 m 1H | 21 20 m 2H | 20 19 m 1H | 19 17 m 4H | 16 14 m 2H | 14 11 m 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1 | ir: 1 1 1 1 1 1 3 3 3 2 2 1 1 1 1 2 4 5 2 1 0 2 2 1 1 1 1 3 3 3 2 2 2 2 3 2 1 2 3 2 1 2 1 2 1 2 1 0 1 2 2 1 2 4 11 44 9 3 2 2 4 4 9 7 4 5 7 4 17 18 9 4 4 7 4 1 3 3 5 2 2 1 1 1 1 1 7 7 3 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 2 4 4 2 1 3 2 1 4 3 2 3 2 6 5 5 2 3 2 2 1 1 1 1 2 4 5 1 1 1 2 1 1 1 1 1 2 10 6 1 2 2 8 6 3 21 11 3 1 1 1 1 1 5 4 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 5 12 4 22 100 52 16 8 4 2 2 1 0 2 1 1 0 1 1 1 0 1 1 0 0 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 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: 83 82 s 1H | 77 76 m 2H | 71 71 s 2H | 70 70 m 2H | 39 38 d 10H J 71 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1ccc(C)c(Nc2nc(NC)nc(NCC(C)(C)C)c2Br)c1 | ir: 10 13 46 37 21 17 12 10 8 12 14 19 17 13 12 10 9 9 12 11 10 16 11 8 9 8 7 9 8 7 8 7 8 9 9 8 13 12 22 41 42 35 21 10 11 9 9 7 8 9 9 7 7 9 8 6 7 8 8 8 8 10 8 7 7 9 8 9 9 11 9 7 7 8 8 7 7 8 7 7 8 7 7 7 10 7 7 7 7 8 7 7 8 8 7 7 8 7 8 11 10 7 6 7 8 7 6 7 8 7 12 10 12 9 7 8 9 9 10 9 11 16 32 16 15 14 8 9 10 8 7 9 9 7 8 8 8 11 15 14 11 34 19 16 18 19 11 13 15 31 66 29 57 23 13 27 11 14 35 0 7 10 8 5 7 10 7 6 7 8 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 7 7 7 7 7 7 7 8 9 9 9 8 12 15 11 9 9 7 8 8 7 8 7 7 7 7 8 8 8 8 8 10 11 14 10 12 20 29 52 100 24 10 10 9 7 7 8 8 7 7 7 7 7 7 7 7 6 7 7 7 7 7 7 7 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 89 89 s 1H | 76 76 d 1H J 22 | 75 75 dd 1H J 22 84 | 73 73 dq 1H J 10 84 | 66 66 q 1H J 51 | 60 59 q 1H J 46 | 59 58 t 1H J 49 | 36 35 d 2H J 48 | 30 30 d 3H J 46 | 30 29 d 3H J 51 | 23 23 d 3H J 9 | 10 9 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)Nc1nccs1)c1ccccc1Oc1ccccc1 | ir: 1 1 1 1 1 1 2 1 4 1 1 3 3 2 3 2 2 4 2 2 2 3 3 4 18 6 3 2 2 5 4 2 5 2 2 3 4 2 5 19 22 47 39 19 24 16 8 4 2 4 19 2 1 2 2 2 4 5 11 1 2 2 1 1 2 2 1 3 10 8 2 2 2 1 2 5 3 2 9 6 2 6 2 7 4 6 1 1 1 1 1 1 2 2 1 2 1 1 1 2 3 1 1 2 1 1 2 3 3 3 1 1 1 1 2 2 1 2 2 2 1 2 2 3 1 2 2 1 1 4 4 1 0 4 7 63 12 7 0 3 4 3 6 12 14 5 6 13 100 4 4 7 46 5 2 2 2 1 1 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 2 3 6 10 8 88 18 7 3 3 2 3 2 2 1 2 1 1 2 2 1 1 1 2 2 12 4 4 7 37 18 3 3 9 8 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 d 1H J 44 | 74 73 m 3H | 72 71 m 3H | 71 70 m 3H | 68 68 dd 1H J 13 81 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)C1(F)CCN(C(=O)OCc2ccccc2)C1 | ir: 2 4 3 7 20 25 15 8 4 4 1 1 1 1 2 2 2 2 1 1 3 3 2 2 2 2 1 1 4 3 4 1 2 2 2 1 1 6 7 16 12 3 2 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 5 5 5 2 6 5 2 3 2 2 2 2 2 1 2 1 2 5 4 4 16 24 8 13 9 27 4 4 1 2 1 3 1 9 10 3 1 1 2 1 0 0 1 1 0 1 3 7 17 10 17 3 4 2 3 2 4 4 4 3 3 2 3 3 6 2 7 6 1 8 9 7 2 1 1 1 2 6 4 3 1 1 2 2 2 2 12 9 5 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 2 3 3 2 1 2 2 2 4 9 8 5 8 7 5 3 3 4 2 8 26 100 76 18 2 2 1 2 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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; 1HNMR: 74 73 m 5H | 52 51 s 2H | 39 38 m 2H | 37 36 ddt 1H J 32 50 117 | 36 36 dd 1H J 39 59 | 36 35 m 2H | 24 23 tdd 1H J 33 51 143 | 21 20 tdd 1H J 33 51 143 | 12 11 dd 3H J 39 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CC(=O)c1cnccn1)C(=O)OC(C)(C)C | ir: 2 16 22 37 3 35 18 15 24 67 83 100 29 20 21 5 1 3 3 1 7 6 0 4 3 8 3 2 1 1 1 1 1 1 16 1 1 3 9 1 1 1 1 17 3 13 2 2 1 1 1 4 2 3 1 1 2 1 1 6 2 7 13 7 8 34 16 22 89 6 17 2 7 2 6 17 45 5 5 2 8 28 1 1 3 2 2 2 2 1 2 7 13 3 2 2 2 8 0 1 3 2 2 6 7 2 1 1 2 1 6 5 72 11 3 3 5 7 12 19 4 28 31 46 7 9 34 33 19 64 24 26 19 17 9 3 3 2 1 2 2 1 2 1 2 1 1 5 3 6 7 68 4 19 1 2 1 0 6 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 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 2 2 4 4 3 3 5 4 7 4 5 2 2 3 7 5 30 56 17 5 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 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 d 1H J 35 | 87 86 d 1H J 14 | 85 85 dd 1H J 14 36 | 50 50 s 2H | 30 30 s 3H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2ccc(OC)cc2n1CCNC(C)=O | ir: 3 3 27 4 2 3 3 5 3 5 5 8 2 7 6 4 3 12 13 22 18 43 8 5 7 11 14 11 6 4 3 15 9 4 20 35 100 12 5 6 3 4 2 5 1 1 3 2 4 5 2 2 5 5 25 40 12 5 3 2 4 5 5 4 4 8 7 26 22 34 21 8 5 4 5 9 47 4 2 1 2 1 1 1 1 2 1 2 3 5 5 2 2 1 8 2 11 11 29 4 9 2 1 2 13 25 3 2 3 3 7 2 13 53 10 8 29 7 11 11 7 6 10 10 10 11 4 5 6 4 2 2 3 1 1 2 2 11 7 7 9 9 30 24 46 76 20 29 38 22 6 17 8 9 5 3 2 1 4 3 1 0 1 0 3 1 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 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 1 3 6 2 2 3 6 5 6 2 4 3 3 4 7 11 46 10 34 32 28 82 6 1 4 5 1 0 2 2 1 1 1 2 0 2 1 5 2 4 9 17 71 20 20 13 17 16 9 4 1 1 1 1 1 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 dd 1H J 21 78 | 75 74 d 1H J 22 | 70 70 dd 1H J 21 78 | 70 69 d 1H J 23 | 68 67 t 1H J 39 | 45 44 t 2H J 36 | 43 42 q 2H J 64 | 38 38 s 3H | 35 35 q 2H J 37 | 20 20 s 3H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccccc1-c1ccc(N)c(F)c1 | ir: 5 24 12 5 11 9 13 14 15 11 17 11 4 3 2 4 4 8 5 3 4 3 4 3 4 2 2 3 3 2 2 3 3 3 3 4 16 5 4 6 4 8 48 8 3 3 3 3 2 3 3 2 3 3 3 3 12 6 3 6 3 2 3 3 5 0 13 9 13 6 3 4 3 5 4 4 3 13 3 5 6 7 8 9 43 24 25 2 2 5 5 6 2 10 6 2 2 2 3 3 9 3 3 3 2 3 11 20 5 2 3 2 2 3 4 3 3 7 4 4 4 4 4 3 2 2 3 2 2 3 3 2 2 2 2 3 5 7 24 13 3 2 3 3 2 3 5 21 9 6 4 8 5 5 29 18 24 9 29 5 3 3 3 7 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 3 3 2 2 3 3 2 2 3 3 5 4 6 9 22 14 46 24 6 4 5 3 2 2 3 3 2 2 2 3 2 2 2 2 3 14 3 2 3 2 2 3 4 2 1 7 22 100 12 1 2 4 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 78 dd 1H J 16 81 | 78 77 dd 1H J 14 76 | 76 75 m 2H | 75 74 dd 1H J 22 92 | 74 73 dd 1H J 22 121 | 70 70 dd 1H J 47 92 | 38 38 d 2H J 35 | 33 33 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(c2cnc(CO)nc2)CC=CC1 | ir: 4 3 3 6 4 2 4 3 9 3 4 3 1 3 3 2 6 3 3 1 4 4 8 13 8 7 18 10 7 7 6 4 8 6 7 18 75 9 9 2 3 2 2 1 2 3 4 1 1 2 2 1 3 2 3 1 4 3 1 1 1 2 2 6 3 2 1 4 4 1 1 2 3 2 1 2 2 4 3 1 1 1 2 5 3 6 8 8 32 11 10 9 6 6 5 2 3 2 1 1 1 1 1 2 4 3 5 8 2 3 1 2 3 4 8 5 5 6 11 4 8 4 2 1 2 2 2 2 1 3 5 9 8 4 3 1 2 10 2 1 2 3 8 19 16 23 2 2 3 2 2 2 4 9 10 1 1 1 1 1 12 11 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 2 1 2 2 5 6 5 21 1 1 2 2 2 3 6 9 100 44 16 2 2 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 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 89 89 s 2H | 58 57 p 2H J 22 | 48 47 d 2H J 55 | 43 42 q 2H J 61 | 31 30 m 3H | 28 28 m 2H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)NCc2ccccc21 | ir: 2 1 5 5 9 1 1 1 3 15 4 1 2 5 7 13 6 5 4 40 5 3 3 2 1 1 1 1 1 1 2 1 6 5 6 5 18 51 16 8 6 24 92 23 4 1 0 3 1 0 1 1 3 5 3 2 1 2 2 2 4 1 1 2 1 0 1 11 2 2 1 1 1 1 8 4 3 2 1 1 2 2 2 1 1 1 2 4 3 17 3 1 1 1 1 1 1 1 1 1 2 2 1 4 3 1 0 1 1 1 1 2 3 1 3 3 10 8 4 7 10 2 6 2 4 1 3 1 3 9 15 10 24 11 47 39 13 4 3 2 2 1 0 2 7 3 2 1 2 3 19 9 5 3 5 17 100 12 5 8 6 92 22 2 2 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 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 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 1 2 1 0 1 1 1 1 1 2 1 1 1 3 3 3 5 4 15 29 12 9 4 1 1 2 1 2 1 2 1 2 2 2 1 1 3 2 1 1 3 6 15 34 39 16 14 10 5 6 4 3 2 2 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 73 72 m 3H | 70 69 ddd 1H J 20 71 82 | 64 63 t 1H J 47 | 46 45 dd 2H J 8 46 | 35 34 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(O)CCCC(CCCCCCC(=O)O)C(O)CCO | ir: 3 12 12 6 10 12 12 12 15 15 18 11 4 7 21 4 12 6 14 29 41 43 76 38 13 10 10 6 4 6 4 3 3 4 3 4 4 4 4 4 5 4 5 7 7 5 4 5 2 1 4 3 4 1 3 5 3 1 3 4 2 3 2 3 3 5 5 5 4 1 3 4 8 4 18 9 12 32 38 33 26 17 14 17 12 18 7 50 28 83 46 26 19 15 14 11 11 9 11 13 10 6 8 4 9 8 9 8 10 5 12 7 6 5 7 6 2 8 10 8 6 6 7 6 2 7 7 5 3 4 4 2 3 6 4 4 5 5 3 7 7 9 12 25 12 10 5 2 2 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 3 3 4 3 4 4 12 7 8 6 6 7 8 4 14 7 31 11 6 7 4 3 6 7 27 85 65 82 96 100 24 6 4 4 5 4 2 2 3 4 3 3 4 3 2 3 4 3 1 1 3 3 3 1 3 2 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 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; 1HNMR: 100 99 s 1H | 38 36 m 3H | 37 36 td 1H J 62 118 | 30 29 m 2H | 25 24 d 1H J 57 | 23 23 t 2H J 89 | 20 19 ddt 1H J 62 69 140 | 18 17 ddt 1H J 62 69 141 | 17 16 m 2H | 16 14 m 7H | 14 12 m 15H | 12 12 m 1H | 12 11 m 1H | 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](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(C)c1)OC | ir: 1 1 3 4 2 2 1 1 1 2 0 5 3 4 1 2 1 0 1 1 1 1 2 2 1 0 1 2 6 4 4 3 1 1 1 4 2 0 1 2 19 22 15 7 1 1 1 1 2 2 1 0 3 4 13 16 9 6 1 1 1 1 1 3 1 1 1 3 2 8 10 6 2 2 4 2 2 1 0 1 2 6 1 1 0 1 12 2 1 1 0 0 2 1 1 1 1 8 6 3 1 2 1 1 1 1 2 1 1 0 1 1 2 2 3 3 1 5 2 2 2 1 0 2 4 2 3 3 1 3 1 1 1 2 2 4 2 1 1 1 4 19 27 16 100 13 2 3 2 2 7 3 6 4 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 2 1 1 1 1 1 3 1 1 3 6 9 32 25 18 7 3 1 2 1 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 4H | 75 74 m 2H | 74 73 m 1H | 70 69 m 4H | 67 67 d 1H J 88 | 42 41 m 8H | 34 34 d 3H J 15 | 31 31 ddt 1H J 9 74 138 | 29 28 ddt 1H J 9 74 138 | 23 22 p 2H J 64 | 22 22 s 3H | 11 10 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)OCCOC(=O)c1cncc(C(=O)OCCOC(=O)C=C)c1 | ir: 16 10 2 4 4 3 2 3 4 4 6 4 2 3 2 8 4 3 2 2 1 1 1 2 3 1 1 2 6 2 3 6 6 23 85 14 11 14 6 2 2 2 2 1 1 1 1 1 1 1 2 2 4 5 4 2 2 1 1 1 1 1 1 2 1 4 4 6 5 5 12 12 17 9 3 2 3 1 5 5 3 1 1 3 3 30 9 26 15 15 8 3 1 1 3 4 1 1 1 2 1 1 3 4 3 2 2 1 2 13 11 6 5 5 4 8 32 16 14 3 2 4 7 20 37 7 5 2 1 3 7 9 2 2 2 2 3 7 20 6 3 2 2 4 9 100 41 7 2 4 3 3 2 4 3 1 3 5 5 4 57 20 8 3 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 3 2 4 2 1 1 3 11 4 2 6 14 14 18 26 9 6 3 3 4 15 14 9 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 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 1 0; 1HNMR: 92 91 d 2H J 16 | 88 88 t 1H J 16 | 62 61 d 0H J 108 | 61 61 s 1H | 61 60 m 3H | 59 59 dd 2H J 33 108 | 45 45 td 4H J 9 52 | 45 44 td 4H J 8 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncnc2c1nc(Sc1cc3c(cc1I)CCO3)n2CCCNC(=O)C1CC1 | ir: 2 3 5 8 9 21 24 10 4 8 7 10 2 3 5 2 1 3 2 3 3 6 4 8 10 16 9 7 10 8 5 10 4 5 11 12 28 21 23 27 10 37 11 12 19 15 24 7 17 8 10 10 10 12 4 15 7 13 6 1 11 5 2 11 4 8 8 4 14 13 4 8 7 4 5 6 6 1 11 15 17 6 2 3 4 6 7 6 4 5 3 19 2 2 3 2 1 3 2 3 4 4 3 3 3 3 3 5 5 6 4 3 4 3 5 16 16 4 5 4 6 15 12 7 13 2 2 6 5 14 15 5 6 5 1 32 35 48 18 29 55 46 35 37 44 37 18 22 14 20 16 9 8 5 2 3 2 2 1 1 5 2 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 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 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 2 2 4 3 3 3 1 1 2 6 4 2 28 8 22 13 14 5 4 6 3 3 2 4 2 2 1 1 2 2 1 2 9 15 19 100 11 8 6 40 13 5 3 3 2 96 15 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 83 82 s 1H | 76 75 t 1H J 9 | 71 71 s 1H | 69 69 s 2H | 65 64 t 1H J 44 | 45 44 t 2H J 41 | 43 42 t 2H J 70 | 33 32 td 2H J 44 56 | 32 31 td 2H J 8 42 | 22 21 p 1H J 57 | 21 21 tt 2H J 56 71 | 11 10 m 2H | 8 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1CC1(O)CCOCC1 | ir: 1 3 2 3 2 6 2 5 3 8 11 3 7 28 9 4 5 5 4 16 23 17 18 40 58 31 40 21 17 14 20 2 6 15 6 3 5 5 4 5 54 31 3 3 4 3 4 5 3 2 2 5 4 2 1 3 6 8 20 4 1 10 6 4 1 0 3 10 34 15 2 0 2 3 10 3 6 5 23 17 14 24 39 15 6 16 17 11 15 16 12 11 18 14 14 17 23 9 9 16 8 5 4 2 4 2 2 6 7 12 12 5 4 9 7 3 5 4 3 3 4 3 5 3 2 4 3 11 10 8 6 11 17 8 6 13 11 1 2 2 2 8 13 13 3 2 2 2 1 0 1 5 4 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 2 3 5 3 2 2 2 3 6 7 37 15 24 40 30 8 5 8 28 77 100 11 10 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 73 73 s 3H | 38 37 ddd 2H J 37 63 114 | 38 37 d 1H J 123 | 37 36 ddd 2H J 36 63 114 | 33 33 d 1H J 124 | 28 28 m 6H | 27 27 qdd 1H J 18 46 75 | 26 25 dd 1H J 46 103 | 24 24 dd 1H J 49 105 | 21 20 ddd 2H J 37 62 143 | 18 17 ddd 2H J 37 62 143 | 12 11 dd 6H J 73 122 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(CS(=O)c2nc3ccccc3[nH]2)c(C)c1OCC(CO)CO | ir: 3 8 5 7 73 17 11 9 5 7 7 5 7 11 4 3 2 4 4 5 2 3 3 3 7 2 3 1 2 3 2 1 1 14 6 13 2 3 3 11 14 23 35 31 5 3 3 3 3 5 2 7 8 4 3 3 8 6 4 1 5 8 4 1 4 5 4 3 9 6 5 1 2 4 4 2 4 5 5 6 18 12 6 6 5 17 32 99 86 72 33 25 18 16 3 4 4 8 5 2 6 3 5 5 7 26 31 12 12 6 2 2 4 3 47 4 4 3 3 3 4 3 4 33 4 7 3 4 4 2 4 15 23 11 4 8 43 2 3 3 3 3 2 4 2 0 1 7 2 1 24 18 5 1 1 2 1 14 10 2 2 6 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 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 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 3 3 6 4 3 2 2 4 5 4 14 17 12 6 39 19 7 6 4 4 9 14 100 20 7 3 2 2 3 2 1 2 2 1 1 2 3 6 4 4 18 7 14 10 2 1 2 2 2 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 98 98 s 1H | 81 80 d 1H J 8 | 80 79 m 1H | 78 78 m 1H | 74 73 m 2H | 48 47 s 2H | 41 40 d 2H J 62 | 38 37 m 4H | 36 35 dt 2H J 59 110 | 22 21 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)COc1nc(C)ncc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl | ir: 4 5 8 7 8 6 4 6 6 10 6 5 5 11 5 4 4 5 17 5 4 5 8 5 5 5 5 4 4 5 5 4 4 5 11 15 8 11 34 7 7 5 4 11 6 5 5 5 6 4 8 7 6 27 5 5 5 4 4 5 4 4 8 5 5 9 15 52 22 30 9 5 6 6 7 4 5 5 4 5 5 4 4 4 5 4 8 6 5 14 4 4 5 4 4 7 6 6 12 14 4 6 5 6 4 4 4 4 4 4 5 10 5 5 10 7 41 7 7 6 11 6 5 5 4 4 5 6 5 6 10 9 11 5 6 8 5 4 6 5 6 1 8 0 28 6 5 20 100 5 5 6 7 5 4 23 5 24 5 3 4 10 9 16 6 3 4 5 4 3 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 5 5 4 4 4 4 7 5 4 4 4 5 5 5 9 7 8 15 23 9 6 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 82 82 s 1H | 73 72 d 1H J 121 | 72 72 d 1H J 42 | 63 62 q 1H J 13 | 49 49 s 2H | 38 37 s 3H | 34 33 s 3H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc2nonc2cc1CCN1CCN(C2CCc3cc(-n4cnnn4)ccc3C2)CC1 | ir: 11 9 7 11 10 18 11 9 3 12 8 10 5 3 3 3 4 2 3 6 4 8 15 6 7 15 4 11 3 3 3 4 8 18 8 7 3 8 3 2 3 5 5 5 8 7 6 11 9 10 10 9 7 17 30 26 39 7 4 16 10 13 11 7 6 9 16 16 39 33 15 6 9 16 9 9 7 25 5 14 40 8 16 40 25 39 18 75 20 19 33 6 11 10 25 10 10 23 37 11 12 14 19 15 7 10 3 4 7 5 5 13 18 27 28 12 12 13 16 14 7 7 11 6 9 9 8 5 11 6 11 9 3 3 2 4 7 29 4 3 2 2 5 18 6 7 7 2 3 10 6 31 14 34 6 11 5 0 2 4 2 0 1 9 3 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 3 1 3 6 10 4 16 7 7 6 8 8 7 14 46 49 76 60 100 64 7 12 3 4 7 5 4 2 2 2 2 3 2 2 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 94 93 s 1H | 77 77 d 1H J 83 | 75 75 dq 1H J 8 23 | 73 72 m 2H | 71 71 dt 1H J 9 88 | 71 70 ddt 1H J 8 19 83 | 31 30 ddd 1H J 8 68 137 | 29 27 m 13H | 27 26 m 4H | 21 20 dddd 1H J 54 61 81 124 | 19 18 dddd 1H J 54 62 80 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2CCC(CC=O)CC2)cc1 | ir: 0 1 2 4 2 1 2 1 1 1 1 1 2 5 7 7 9 9 3 3 2 6 4 3 2 1 1 1 2 1 1 1 1 2 6 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 3 9 9 34 93 67 13 9 7 2 8 7 6 6 7 8 6 5 4 15 11 8 2 3 2 2 2 6 2 0 1 1 0 0 1 1 1 3 5 3 4 4 3 2 1 5 3 5 7 9 14 3 3 8 16 18 24 6 2 9 4 6 7 2 3 2 3 4 2 6 7 5 1 2 2 5 11 9 4 3 2 3 7 4 3 2 3 4 1 1 1 1 1 1 2 1 2 4 60 100 16 13 24 15 3 2 1 1 1 1 1 1 3 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 4 3 4 4 5 5 5 5 4 4 9 9 6 23 19 7 35 91 39 2 4 3 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 96 96 td 1H J 17 66 | 71 71 m 2H | 69 68 m 2H | 38 38 s 2H | 27 26 m 1H | 23 23 dd 2H J 65 74 | 19 18 m 2H | 18 17 m 1H | 16 15 m 4H | 14 13 dddd 2H J 53 64 77 131 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2ccc(C#N)cc2S(N)(=O)=O)CC1 | ir: 3 5 6 32 28 5 5 4 2 5 6 7 4 6 8 10 6 4 3 3 3 3 3 3 3 3 3 3 4 11 4 4 3 4 4 11 4 4 14 4 3 3 3 5 3 3 3 3 3 3 3 7 5 3 10 25 5 4 5 5 4 3 3 10 4 21 5 5 13 20 3 2 4 4 3 9 6 6 6 11 26 15 16 15 15 41 14 17 21 21 9 24 22 23 24 6 10 15 9 5 6 5 4 5 4 3 9 5 6 6 3 5 4 5 4 4 4 11 23 82 15 10 5 8 11 11 3 4 5 3 2 5 4 7 3 4 4 3 3 4 4 2 4 28 6 4 4 4 43 5 3 4 4 24 4 3 3 2 3 3 8 2 3 3 3 2 3 4 3 2 3 3 3 2 3 4 3 2 3 4 2 0 20 0 3 3 2 2 3 3 3 3 3 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 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 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 4 7 4 9 100 7 5 3 2 5 4 3 2 3 4 3 2 3 4 3 2 6 9 88 16 5 5 16 21 37 16 7 5 3 3 3 3 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3; 1HNMR: 82 82 d 1H J 21 | 77 77 dd 1H J 22 77 | 72 72 s 2H | 72 71 d 1H J 78 | 33 32 m 7H | 30 30 m 2H | 29 29 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c[nH]c2cc(C3CCCC3)nn2c1=O | ir: 0 7 17 14 1 12 17 7 0 8 13 6 1 9 13 5 2 9 12 4 2 40 35 12 66 17 11 7 5 11 9 4 4 10 9 3 5 11 9 2 5 11 10 3 7 16 14 26 37 70 20 19 8 15 10 1 7 14 7 3 9 13 7 3 8 14 10 6 10 14 16 10 29 25 17 7 14 13 6 4 9 10 4 3 10 11 4 4 10 10 3 5 10 9 3 5 11 8 3 5 12 12 4 7 13 22 26 22 23 12 9 11 13 9 3 10 16 8 4 10 14 7 4 21 41 24 23 14 19 16 10 16 24 9 4 10 10 5 5 11 17 41 17 16 26 6 46 14 22 24 6 15 21 5 6 11 11 14 38 100 40 11 17 30 17 3 6 12 7 1 6 12 6 1 7 12 6 1 7 11 5 2 7 11 5 2 8 10 5 3 8 10 4 3 8 9 4 4 9 9 4 4 9 9 3 4 10 8 3 5 10 8 3 5 10 8 2 5 11 7 2 6 11 7 1 6 11 6 1 6 11 6 2 7 11 6 2 7 10 5 2 8 10 5 3 8 9 5 3 8 9 4 3 9 9 4 4 9 9 4 4 9 8 3 5 9 8 3 6 10 8 3 7 11 8 5 8 12 8 6 10 14 12 12 9 16 13 4 20 20 23 13 12 12 7 5 9 11 7 6 8 10 6 4 8 10 6 11 12 15 17 59 100 44 32 84 13 12 6 5 10 9 4 6 10 7 4 6 10 7 3 6 10 7 3 6 10 6 3 6 10 6 2 6 10 6 2 7 10 6 3 7 10 5 3 7 9 5 3 8 9 5 4 8 9 5 4 8 8 4 4 8 8 4 5 9 8 4 5 9 8 4 5 9 7 3 5 9 7 3 6 10 7 3 6 10 6 3 6 10; 1HNMR: 87 86 d 1H J 60 | 85 85 d 1H J 60 | 58 57 d 1H J 7 | 43 43 q 2H J 71 | 33 32 m 1H | 21 20 m 2H | 18 17 m 4H | 17 16 m 2H | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(CO)COC2(CC(c3ccccc3)SC(c3ccccc3)C2)OC1 | ir: 2 7 6 2 2 2 5 4 3 19 4 1 1 25 4 6 4 12 1 1 1 1 1 1 3 2 2 1 2 5 20 4 2 6 2 12 59 11 4 9 23 100 12 4 3 4 7 3 2 2 2 3 2 2 1 4 2 3 2 1 2 5 2 7 2 6 4 12 11 25 2 2 2 3 2 3 5 4 10 3 2 4 5 5 10 4 9 25 57 72 37 9 10 4 2 4 7 3 2 4 5 7 18 10 3 2 6 4 2 13 3 1 1 3 5 8 1 3 7 3 3 6 3 16 5 4 0 2 3 3 7 10 15 24 17 55 5 2 2 2 1 2 14 24 8 2 2 4 2 0 1 1 3 2 0 0 0 0 0 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 2 1 2 4 10 7 2 5 3 11 10 7 11 27 11 19 100 34 32 6 2 2 4 11 35 7 3 2 1 1 2 1 1 2 2 1 0 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 5H | 73 73 s 6H | 42 42 t 2H J 52 | 38 37 d 2H J 115 | 37 36 d 2H J 52 | 36 35 d 2H J 115 | 27 27 t 1H J 52 | 25 25 d 4H J 53 | 16 15 q 2H J 68 | 9 8 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1Oc2c(OCc3ccccc3)cccc2OCC1N | ir: 0 3 7 3 0 3 8 6 4 5 7 3 0 4 7 3 1 5 7 2 0 5 6 2 1 6 8 7 4 6 5 5 3 6 5 1 2 7 9 8 9 12 5 1 4 7 7 20 23 11 5 2 4 9 12 14 23 38 9 1 5 9 5 0 7 11 5 10 10 12 4 3 14 10 6 11 31 57 16 9 11 6 4 2 8 5 2 2 10 7 1 2 5 6 1 4 5 5 4 3 5 4 0 3 5 4 2 3 6 4 0 3 6 4 0 3 6 3 0 4 7 4 3 5 6 4 2 5 10 10 4 5 7 10 5 22 28 15 6 7 17 2 4 13 6 2 3 5 5 1 2 6 7 1 2 5 7 6 2 5 3 0 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 0 3 8 5 0 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 4 1 2 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 1 4 4 1 2 4 4 2 2 4 4 1 2 5 4 1 2 5 3 3 4 5 3 2 4 6 4 4 6 8 15 100 44 9 5 2 5 5 3 2 3 5 3 2 6 28 20 13 5 5 3 4 7 36 4 1 4 4 3 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 0 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5; 1HNMR: 74 74 dq 2H J 10 74 | 74 73 m 2H | 73 73 m 1H | 69 69 t 1H J 81 | 67 66 ddd 2H J 9 43 81 | 51 51 t 2H J 9 | 51 50 d 1H J 51 | 43 43 dd 1H J 44 119 | 41 40 dd 1H J 44 119 | 37 36 tdt 1H J 44 52 69 | 27 27 d 2H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C(Cl)C(=O)OCC | ir: 12 29 47 15 6 11 10 8 5 9 10 6 6 12 17 8 3 10 9 5 1 7 8 3 2 7 8 4 6 23 21 19 13 11 9 2 4 10 9 2 5 9 7 3 4 10 7 1 5 9 6 1 6 10 8 4 7 20 21 15 21 10 14 9 30 48 26 11 24 16 22 15 27 68 61 100 49 33 13 5 11 11 3 1 9 9 2 3 10 11 9 18 26 11 3 6 9 9 6 12 11 13 3 6 11 7 4 7 16 16 9 10 14 16 14 38 60 48 31 34 18 8 3 9 11 6 8 19 18 12 11 24 16 6 5 11 8 3 3 10 8 8 14 24 22 41 11 13 8 2 3 9 8 4 8 35 17 21 13 11 7 1 4 9 6 0 4 9 5 0 5 10 5 0 5 9 4 0 5 9 4 1 6 8 3 1 6 8 3 1 6 8 3 2 6 7 2 2 7 7 2 2 7 6 2 3 7 6 2 3 8 6 1 3 8 6 1 4 8 5 1 4 9 5 1 4 9 5 0 5 9 4 1 5 8 4 1 5 8 4 1 5 8 4 1 6 8 3 2 6 7 3 2 6 7 3 2 7 7 2 3 7 6 2 3 8 6 2 5 11 8 6 5 8 9 6 7 14 11 36 20 30 41 19 31 29 15 7 7 9 24 17 62 38 21 6 7 9 4 2 6 7 4 2 6 7 3 2 6 7 3 3 7 6 3 3 6 6 2 3 7 6 2 3 7 6 2 4 7 5 2 4 7 5 1 4 8 5 1 4 8 5 1 4 8 4 1 5 8 4 1 5 7 4 2 5 7 4 2 5 7 3 2 6 7 3 3 6 6 3 3 6 6 3 3 6 6 2 3 7 6 2 3 7 5 2 4 7 5 2 4 7 5 2 4 7 5 1 4 8; 1HNMR: 52 52 ddt 1H J 9 26 34 | 51 51 tq 1H J 15 28 | 50 49 tq 1H J 15 27 | 43 42 m 2H | 19 19 q 3H J 14 | 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. |
CO[C@@H](C)[C@@H](CO)NC(=O)OCc1ccccc1 | ir: 1 10 0 5 5 4 2 4 5 3 2 4 7 3 2 3 1 2 1 2 7 2 1 4 6 8 3 15 13 13 9 19 31 41 34 8 8 3 6 24 44 14 8 1 1 2 1 1 1 1 1 1 2 3 3 2 7 4 2 1 1 1 1 1 9 5 6 7 12 8 4 1 2 1 1 2 2 3 9 2 3 7 8 3 4 3 8 20 25 36 3 13 5 4 8 6 7 16 9 6 2 2 2 3 2 1 3 1 1 1 2 2 1 6 13 13 12 7 1 4 3 7 1 3 2 2 2 8 2 3 3 1 1 2 7 19 9 2 1 1 1 5 13 47 89 100 11 6 9 22 7 4 2 2 1 1 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 2 3 2 4 11 17 40 49 30 13 7 14 10 3 4 43 11 2 1 1 1 1 1 1 1 1 1 2 2 3 4 18 53 5 6 4 1 1 0 1 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 d 4H J 42 | 73 73 m 1H | 51 51 m 1H | 51 51 s 2H | 38 37 m 2H | 37 36 dddd 1H J 15 49 71 97 | 36 35 m 1H | 33 33 m 4H | 12 12 dd 3H J 14 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1c2nc(Br)c(Br)n2CCN1C(=O)c1cc2ncc(Br)cn2n1 | ir: 12 14 14 14 17 15 15 13 12 14 14 13 12 14 14 15 16 16 14 14 12 13 14 13 13 15 19 30 32 16 22 25 27 30 26 18 14 14 14 12 13 15 14 15 17 26 14 13 13 12 15 14 18 15 14 13 14 14 23 14 14 18 21 15 15 13 13 16 13 16 64 25 40 16 15 13 14 14 25 29 16 15 56 15 15 13 13 13 12 13 33 16 12 13 14 14 13 31 23 17 12 12 17 16 6 78 0 13 22 30 13 31 34 27 27 29 21 19 15 27 17 23 15 63 24 19 29 28 40 43 19 100 19 13 15 16 16 14 22 14 14 12 12 13 13 12 12 13 13 12 13 14 15 35 12 13 13 12 12 13 14 20 13 14 13 12 13 16 13 11 13 14 13 12 13 14 13 12 13 14 13 12 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 13 13 13 12 12 13 12 12 12 13 13 12 13 13 12 12 13 13 13 12 13 13 12 12 13 13 13 12 13 13 12 12 13 13 13 12 13 13 13 12 13 14 13 13 14 14 13 13 15 21 16 14 17 24 16 32 18 18 15 21 17 15 51 57 37 24 23 73 31 18 14 16 14 14 14 13 13 13 13 13 13 14 13 13 13 13 13 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 13 13; 1HNMR: 99 98 d 1H J 13 | 88 88 d 1H J 13 | 70 69 s 1H | 43 43 s 4H | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc2ccccc2c1C1C=CCC1 | ir: 9 15 17 21 71 100 61 88 45 9 11 5 4 10 5 12 8 18 26 3 0 4 7 8 10 32 46 23 0 6 6 8 8 23 8 5 1 5 4 4 5 51 62 8 3 3 6 1 36 21 4 2 5 42 54 11 11 4 12 12 6 11 3 2 4 3 3 9 5 4 10 21 6 9 11 5 5 6 15 18 10 6 6 5 15 25 9 6 48 57 3 7 5 5 7 15 15 34 34 21 9 5 15 19 8 8 9 14 12 10 13 4 9 7 4 3 5 12 13 13 7 7 2 4 5 3 2 6 6 6 25 44 12 3 6 8 21 9 4 17 5 2 11 4 4 5 7 5 4 18 33 19 9 6 1 7 6 28 13 10 6 3 4 2 2 1 1 3 4 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 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 2 0 1 2 2 1 1 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 2 2 2 2 2 2 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 2 3 3 3 6 5 4 6 2 3 8 10 33 54 76 53 61 40 27 16 14 26 88 91 28 6 4 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 3 2 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 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; 1HNMR: 80 80 dd 1H J 15 76 | 79 78 m 1H | 78 78 d 1H J 91 | 75 74 m 2H | 69 68 m 2H | 62 61 ddp 1H J 9 66 75 | 58 58 dtdd 1H J 9 17 33 65 | 37 36 dtdt 1H J 11 20 52 62 | 25 24 m 1H | 24 23 ddddd 1H J 21 31 42 64 118 | 23 22 m 1H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCSc1ccc(Cl)cc1N(C(=O)OC(C)(C)C)n1cnc2cc(Br)c(C)cc2c1=O | ir: 8 7 10 11 24 12 5 7 5 6 11 10 4 3 3 9 4 4 4 2 2 2 6 2 2 2 2 5 2 1 1 2 6 6 5 4 2 2 1 3 18 3 2 3 3 5 22 13 31 11 6 2 4 3 16 6 8 3 4 1 2 4 2 3 2 8 8 29 34 15 4 5 4 3 2 1 2 2 2 1 2 1 1 1 1 2 2 2 1 2 5 26 5 5 3 4 5 35 8 4 30 3 3 6 6 2 3 3 9 2 2 5 7 4 2 2 3 13 7 13 7 3 4 2 5 4 5 4 2 48 5 10 0 12 88 8 5 1 2 8 24 2 1 8 4 2 3 16 15 8 100 13 14 31 39 5 4 2 4 41 17 1 2 17 3 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 5 4 3 3 2 3 3 3 2 2 3 3 6 7 11 13 6 9 86 16 12 6 3 3 3 2 2 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 s 1H | 79 79 m 2H | 76 76 s 1H | 72 72 d 1H J 83 | 71 71 dd 1H J 22 82 | 30 29 q 2H J 62 | 24 24 s 3H | 15 14 s 8H | 14 13 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccnc(C=Cc2ccccc2)n1 | ir: 0 1 1 0 1 0 1 2 2 1 4 2 1 1 1 3 6 3 3 1 0 0 0 0 0 1 1 1 3 3 4 10 5 3 7 17 9 3 3 21 32 33 6 15 15 3 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 5 3 4 6 7 3 2 4 7 2 4 12 37 26 16 8 6 2 3 1 1 1 1 0 0 0 0 0 0 1 3 1 1 1 1 1 1 2 2 1 2 10 2 1 1 1 1 0 0 0 0 1 1 1 2 3 1 1 2 1 2 2 1 1 2 1 1 2 2 13 10 5 3 10 26 17 3 1 3 3 3 11 12 55 13 19 100 27 30 3 5 10 1 4 9 40 29 15 1 1 2 1 1 0 1 9 6 0 1 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 1 2 6 3 4 25 23 28 8 33 4 5 2 1 0 2 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 49 | 75 75 ddt 2H J 14 42 62 | 74 73 m 3H | 73 72 m 1H | 70 70 dq 1H J 8 50 | 69 68 d 1H J 156 | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CN1C(=O)COc2cc(F)ccc21 | ir: 1 2 2 2 2 4 4 8 9 4 6 7 9 8 10 8 9 10 11 19 42 31 39 14 8 8 5 5 3 3 3 3 2 3 3 2 4 3 2 2 3 2 2 2 3 4 4 3 2 2 2 2 6 8 26 42 16 3 3 2 3 2 2 3 8 14 12 14 9 9 2 1 2 2 4 4 5 5 4 16 7 3 3 3 5 3 3 3 3 2 3 4 3 2 3 4 2 3 2 3 6 4 6 3 5 2 1 2 3 7 11 8 5 2 3 4 7 6 3 9 10 14 13 8 9 8 5 7 4 3 3 2 2 2 3 2 2 2 3 3 4 11 12 21 20 9 8 5 6 49 66 27 10 15 6 3 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 3 2 3 3 3 3 3 3 3 3 4 4 9 6 15 24 16 7 14 2 3 3 3 18 100 22 10 0 3 5 2 1 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 73 73 dd 1H J 46 87 | 70 69 ddd 1H J 22 87 102 | 67 66 dd 1H J 22 121 | 48 48 s 2H | 47 47 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1(COC(F)F)CCC1 | ir: 7 7 7 7 7 8 7 7 7 7 8 11 12 10 7 7 8 9 7 7 7 8 9 14 22 37 9 8 8 15 8 7 7 7 7 7 6 7 7 7 7 6 6 7 6 6 6 7 6 6 7 9 7 8 6 6 7 7 8 7 8 8 7 7 7 7 8 11 15 9 10 11 10 12 17 13 11 13 30 15 16 8 6 6 7 7 6 6 6 6 6 6 7 7 7 7 8 7 8 8 10 9 8 8 8 7 7 7 7 7 7 8 7 8 9 7 7 7 7 7 6 7 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 7 7 7 7 7 7 9 10 13 7 7 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 6 6 6 6 6 6 6 7 6 6 6 7 6 6 6 7 7 6 6 7 7 6 6 7 7 7 8 8 7 5 6 8 7 8 8 9 6 4 7 9 6 3 8 18 100 71 56 0 8 11 7 4 7 8 6 5 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 6 6 6 6 6 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 66 65 s 0H | 38 38 t 2H J 33 | 21 20 dt 2H J 77 127 | 19 18 ddd 2H J 72 79 124 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N(Cc2ncccc2C(F)F)c2ccccc2[C@]12COc1cc3c(cc12)OCCO3 | ir: 2 2 2 3 5 8 3 4 7 5 3 2 1 5 1 6 1 7 4 2 1 2 4 1 8 8 11 5 2 2 2 2 29 6 4 8 17 26 10 6 7 4 28 40 25 19 16 13 6 2 6 2 4 2 1 4 4 0 1 4 2 4 16 11 40 45 15 13 29 7 8 10 9 13 10 32 4 3 1 3 2 3 3 4 16 4 3 2 1 4 21 5 2 4 3 3 2 1 1 1 1 10 0 0 3 3 6 3 2 2 3 2 2 12 4 8 6 5 1 5 5 12 4 8 5 3 0 2 5 15 26 4 2 5 6 13 15 4 17 8 9 3 11 3 2 3 7 15 6 20 93 9 61 5 40 4 4 6 3 1 2 1 2 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 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 1 0 0 1 0 0 1 1 0 0 1 0 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 7 4 5 3 2 1 3 4 3 3 7 13 18 13 100 34 14 8 3 3 1 1 1 1 1 2 1 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 20 42 | 79 78 dqd 1H J 7 22 99 | 74 73 m 2H | 73 72 m 2H | 72 72 m 1H | 71 71 d 1H J 7 | 70 70 s 1H | 66 66 s 1H | 54 53 m 2H | 50 49 d 1H J 113 | 47 47 d 1H J 115 | 43 43 m 2H | 43 42 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cccc(Cc2cc(Cl)ccc2OCC(C)C)n1 | ir: 69 49 21 19 0 9 4 7 2 4 8 7 6 5 10 10 12 6 4 4 3 6 7 2 2 3 3 3 7 9 4 1 2 4 4 3 5 4 4 3 4 6 5 1 8 25 30 65 54 4 5 6 11 21 49 14 7 11 12 10 10 9 4 6 14 5 6 50 37 6 5 4 9 7 7 4 7 5 10 31 24 13 11 19 11 15 4 7 6 4 2 4 20 48 6 4 4 4 4 4 7 6 6 12 9 12 5 5 8 6 8 8 17 29 7 19 15 14 8 7 6 11 9 9 3 3 4 4 4 10 8 18 15 5 3 3 3 4 22 46 14 14 83 56 22 19 8 100 22 25 5 5 10 9 6 8 26 7 27 15 3 5 2 3 2 3 2 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 8 3 3 4 4 6 8 8 5 6 7 15 7 26 41 15 42 81 87 9 10 8 6 7 4 4 3 3 2 2 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 79 dd 1H J 12 78 | 78 78 t 1H J 77 | 73 73 dt 1H J 9 25 | 72 72 dd 1H J 24 90 | 71 71 dq 1H J 9 75 | 68 67 d 1H J 91 | 44 43 q 2H J 64 | 42 42 t 2H J 9 | 38 38 d 2H J 51 | 20 19 dtt 1H J 50 72 144 | 14 13 t 3H J 64 | 10 10 d 5H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC1(C=O)CCN(C(=O)OC(C)(C)C)C1 | ir: 3 4 2 5 7 18 5 5 4 11 13 16 5 1 1 2 4 3 1 2 4 4 2 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 3 2 2 2 7 9 2 1 1 2 2 1 2 8 5 6 5 3 3 2 3 2 2 3 3 2 1 1 2 2 1 1 1 3 2 1 2 2 1 1 1 2 1 1 3 5 10 15 2 2 2 4 3 2 2 6 8 2 2 3 3 13 2 5 6 6 13 8 6 3 7 5 3 6 3 53 8 11 5 5 4 7 7 6 6 6 6 5 4 5 2 8 17 8 28 15 1 2 3 1 0 2 2 1 1 2 2 0 0 4 4 1 32 100 10 6 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 2 3 3 2 3 2 3 2 2 2 3 4 14 32 6 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 96 96 h 1H J 9 | 39 38 dd 1H J 8 122 | 37 36 m 2H | 35 34 ddd 1H J 34 52 125 | 21 20 m 1H | 19 17 m 2H | 15 12 m 3H | 15 14 s 8H | 9 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCc1c(-c2ccccc2C(C)C)cnc2c1c(=O)n(CCCOC=O)c(=O)n2C | ir: 4 3 3 6 3 2 4 4 4 3 5 9 4 8 5 3 3 4 3 2 5 2 2 2 2 3 5 8 1 2 8 4 2 2 7 3 2 2 2 3 9 13 22 11 4 3 3 3 7 9 11 40 29 13 9 7 6 2 4 3 4 3 3 2 2 3 4 3 6 4 3 2 3 3 4 2 3 2 3 2 2 4 2 4 3 91 2 2 3 3 2 4 10 10 2 2 3 5 7 9 19 4 4 4 0 25 11 6 4 4 2 5 3 2 3 5 7 5 4 12 9 6 4 5 4 9 7 4 2 4 5 7 6 4 9 4 3 10 3 3 3 4 4 3 7 3 2 3 10 3 2 2 15 6 28 89 59 3 14 34 10 100 3 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 4 1 2 3 3 5 4 3 4 3 6 7 4 6 8 6 7 29 25 6 3 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1; 1HNMR: 84 84 s 1H | 81 80 d 1H J 9 | 78 77 m 1H | 74 74 ddd 1H J 36 57 81 | 74 73 m 2H | 42 41 td 2H J 9 66 | 39 39 t 2H J 66 | 38 37 s 2H | 37 36 hept 1H J 67 | 34 33 t 2H J 83 | 21 20 p 2H J 66 | 17 15 m 3H | 13 13 d 6H J 68 | 9 9 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCSC(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(OCC(OC)OC)c2C)cnn1C | ir: 16 7 5 7 10 7 4 7 7 10 6 21 10 5 2 5 20 8 2 12 8 4 1 4 6 2 1 13 6 1 4 6 5 1 1 7 6 0 1 51 13 5 4 7 19 13 16 18 7 1 4 9 5 9 8 8 11 4 7 7 4 2 7 8 6 14 7 100 34 5 19 10 6 3 5 7 3 1 7 9 2 1 16 29 7 4 65 5 2 3 5 4 1 2 6 14 10 8 7 6 19 18 20 19 46 50 34 7 6 9 3 4 2 4 5 6 11 11 17 17 7 16 7 10 7 12 6 4 4 11 21 7 7 8 12 4 24 6 6 32 6 12 9 13 17 3 4 9 4 4 13 9 5 4 4 4 67 6 3 3 3 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 2 2 4 3 3 7 10 7 2 3 7 6 3 3 7 5 5 12 32 21 31 16 22 37 7 4 5 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1; 1HNMR: 79 78 m 2H | 77 77 d 1H J 92 | 46 45 tp 1H J 15 42 | 44 43 d 2H J 39 | 37 37 s 3H | 34 33 d 7H J 14 | 33 32 s 3H | 30 29 q 2H J 64 | 24 24 s 3H | 13 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1Cl | ir: 5 6 3 8 2 3 4 3 3 3 3 3 8 3 3 3 4 5 4 2 2 3 3 3 3 3 7 3 3 3 7 13 5 3 4 23 4 4 3 2 3 4 25 2 3 3 3 2 4 11 3 2 3 3 3 18 3 3 3 2 3 3 3 3 3 3 3 2 7 7 3 4 6 12 7 4 4 1 71 1 5 4 2 3 10 3 2 2 3 3 2 3 3 4 3 3 0 5 100 5 50 6 3 3 5 3 2 3 14 11 2 3 4 3 1 3 4 3 2 12 26 4 3 3 3 3 3 3 4 5 2 3 4 3 4 12 4 3 3 3 8 9 4 5 6 6 5 15 8 3 3 16 5 2 2 4 4 2 31 4 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 2 2 3 3 2 2 3 3 2 3 4 4 8 9 8 20 98 18 5 4 3 3 6 3 3 3 3 3 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 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 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3; 1HNMR: 99 99 s 1H | 79 78 m 4H | 74 74 tt 1H J 17 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1[C@H](C(C)C)N1S(=O)c1ccc(C)cc1 | ir: 8 12 21 17 6 12 17 14 33 23 21 43 7 10 9 6 4 7 8 5 4 8 8 5 4 8 8 4 4 9 11 8 7 9 8 4 5 11 10 7 20 13 20 14 16 23 12 6 7 10 7 6 33 33 30 0 10 10 7 2 6 12 16 3 10 16 23 14 100 56 20 8 8 11 7 4 8 10 11 7 12 11 5 15 54 15 11 8 9 8 6 17 58 44 20 8 12 21 29 20 13 8 3 6 9 9 12 23 18 52 90 10 13 12 2 10 15 8 13 20 16 8 8 10 22 13 3 9 11 8 5 10 9 5 4 9 12 8 36 49 12 20 9 17 10 5 36 11 12 12 20 34 13 12 18 17 10 5 5 9 10 3 5 9 6 3 5 9 6 3 6 9 5 2 6 9 5 3 6 8 5 3 6 8 5 3 6 8 5 4 7 8 4 4 7 8 4 4 7 7 4 4 7 7 4 4 7 7 4 5 8 7 3 5 8 6 3 5 8 6 3 5 8 6 3 5 8 6 3 6 9 5 3 6 8 5 3 6 8 5 3 6 8 5 4 6 8 5 4 7 8 5 4 7 7 4 4 7 7 4 5 7 7 4 5 7 7 5 6 10 9 8 6 8 6 4 6 8 7 7 9 15 13 18 49 73 78 49 34 13 9 6 9 11 7 5 7 9 5 3 6 8 5 4 7 8 5 4 7 7 5 4 7 7 4 4 7 7 4 5 7 7 4 5 7 6 4 5 8 6 4 5 8 6 3 5 8 6 3 5 8 6 3 6 8 5 3 6 8 5 3 6 8 5 4 6 7 5 4 6 7 5 4 6 7 5 4 7 7 4 4 7 7 4 5 7 7 4 5 7 6 4 5 7 6 4 5 7 6 4 5 8 6 4 5 8 6 3 6 8; 1HNMR: 77 76 m 2H | 74 73 m 2H | 37 37 s 2H | 34 34 d 1H J 93 | 33 32 dddt 1H J 15 29 73 88 | 24 24 d 3H J 10 | 21 21 dp 1H J 51 74 | 9 9 dd 3H J 15 51 | 9 8 dd 3H J 15 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC[C@@H]1CC[C@@H](c2ccc(-c3ccc(C(=O)C(F)F)cc3)cc2)CC1 | ir: 7 4 2 3 16 5 2 4 9 3 7 7 8 5 3 5 6 9 9 6 8 4 4 6 11 18 10 7 11 5 2 5 6 7 15 7 14 7 15 13 6 5 8 7 15 8 8 5 3 3 3 1 11 100 68 16 7 3 8 13 29 5 3 4 2 1 7 6 3 5 8 7 5 15 4 6 4 25 9 7 4 1 3 3 1 1 3 3 2 2 3 10 5 1 4 8 4 3 10 3 1 2 4 5 5 18 11 4 2 11 7 7 9 12 11 6 2 5 10 12 4 6 7 11 5 10 9 25 4 5 5 3 3 3 7 3 1 4 3 3 7 45 22 4 11 32 33 1 13 9 12 15 5 11 6 3 3 3 3 1 2 4 2 1 3 3 2 0 2 3 1 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 2 2 1 1 2 2 0 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 3 4 4 5 8 7 3 2 4 4 4 12 6 14 22 10 74 74 39 15 7 7 6 4 6 4 3 1 2 2 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0; 1HNMR: 80 79 m 2H | 78 78 m 2H | 76 75 m 2H | 73 72 m 2H | 26 25 ddt 1H J 43 69 78 | 18 17 dtdd 2H J 44 55 82 137 | 16 13 m 8H | 13 11 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. |
C=CC(=O)Nc1ccc2ncn(-c3cncc(N[C@@H](C)c4ccccc4)n3)c2c1 | ir: 1 2 1 4 6 5 3 2 7 3 4 13 10 8 4 8 5 4 6 5 4 4 3 3 2 2 3 2 2 6 5 7 6 3 2 1 1 2 3 2 3 10 4 2 1 2 3 4 8 9 11 9 11 3 7 24 4 3 2 1 1 2 1 1 2 10 3 7 7 6 3 1 4 1 2 1 1 2 2 4 2 3 5 2 6 2 1 1 1 4 6 14 6 1 1 2 1 2 1 4 15 2 2 2 1 3 11 2 2 2 3 4 5 5 1 2 2 1 1 3 2 1 2 2 3 2 2 2 5 5 3 1 1 2 5 3 2 4 7 6 77 11 6 6 6 20 12 51 8 4 1 4 22 6 3 28 3 20 2 7 11 5 1 1 4 2 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 9 1 2 5 5 6 34 19 23 7 4 1 3 3 2 0 1 1 1 0 1 1 1 1 1 2 2 3 4 5 23 100 14 11 9 3 2 2 1 1 1 1 0 1 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 96 96 s 1H | 89 88 m 2H | 80 80 d 1H J 16 | 77 77 m 2H | 76 75 dd 1H J 20 79 | 74 74 m 2H | 73 72 m 3H | 64 63 dd 1H J 107 162 | 60 59 m 3H | 48 48 m 1H | 16 16 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(NC2=Nc3ccc(Cl)cc3CS2)cc1 | ir: 1 3 6 5 7 5 6 10 14 2 2 2 2 5 4 7 2 24 64 43 17 10 11 9 4 1 1 1 1 2 2 1 2 2 1 5 23 4 3 1 1 1 2 3 1 1 1 1 2 1 1 2 3 7 26 27 25 6 3 2 1 1 1 0 1 1 5 21 2 4 5 2 1 1 1 1 2 2 2 1 1 1 1 2 20 1 1 5 10 1 2 1 6 1 2 4 1 3 2 1 1 1 4 3 3 15 4 2 5 2 2 1 1 1 2 2 1 1 3 3 2 2 2 3 10 18 2 4 1 1 1 1 1 1 1 1 1 1 1 5 13 67 17 4 7 16 1 1 1 21 2 3 18 35 35 5 2 1 1 1 2 2 1 1 42 0 0 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 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 1 2 2 0 1 1 1 1 1 2 1 0 1 3 3 7 5 6 15 100 23 5 2 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 75 31 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 88 88 s 1H | 77 77 m 2H | 74 74 m 2H | 73 73 dd 1H J 24 88 | 72 72 d 1H J 87 | 70 70 dt 1H J 9 24 | 44 43 d 2H J 9 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(Cc1cccc(CCOC(=O)Nc2ccc(OC)cc2)c1)C(=O)O | ir: 5 4 3 4 3 3 2 3 3 5 4 5 5 6 7 8 5 5 4 3 3 23 14 13 5 4 5 4 5 6 13 9 5 10 7 3 2 4 3 2 3 2 3 2 3 5 3 5 3 2 3 2 4 12 13 7 7 3 2 4 4 3 4 5 3 6 3 7 3 5 3 4 8 3 4 5 5 11 34 41 9 3 4 2 2 3 4 4 7 3 4 3 4 2 2 4 3 3 4 6 3 2 4 13 6 3 5 2 2 2 3 2 4 3 3 2 2 2 3 3 2 4 3 3 2 3 5 3 2 2 2 2 2 2 2 2 2 2 3 6 7 6 26 41 3 3 3 4 4 10 8 21 10 13 6 8 4 2 2 2 2 2 2 5 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 3 2 2 2 3 2 3 4 4 8 0 19 21 9 9 5 3 3 3 4 6 9 100 18 4 3 2 2 2 2 2 2 2 3 3 13 20 20 4 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; 1HNMR: 94 94 s 1H | 75 75 m 2H | 74 74 s 1H | 72 71 m 1H | 71 70 ddtd 2H J 9 21 77 177 | 70 69 dp 1H J 10 31 | 69 68 m 2H | 44 43 t 2H J 62 | 42 41 t 1H J 64 | 38 38 s 2H | 38 37 dq 1H J 64 114 | 36 36 dq 1H J 64 115 | 31 30 ddt 1H J 9 64 138 | 29 29 tt 2H J 8 61 | 29 28 ddt 1H J 9 64 137 | 12 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCSc1nc2[nH]c(=O)ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1 | ir: 2 2 1 1 1 4 2 2 3 6 3 1 3 3 3 3 1 1 1 1 1 1 1 1 1 3 2 1 6 1 4 5 1 2 2 6 1 1 2 2 1 2 3 2 3 1 1 2 2 3 6 18 100 5 2 1 8 2 8 4 2 2 1 1 1 1 6 1 1 3 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 7 3 6 4 1 1 1 1 1 2 1 1 1 2 6 3 3 28 6 2 2 2 4 2 1 1 2 3 2 3 3 1 4 3 2 2 2 1 2 2 4 2 2 3 2 2 1 1 1 1 2 7 1 2 0 3 1 1 2 2 4 1 14 6 8 11 2 1 2 2 1 2 5 1 1 7 3 97 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 1 2 6 7 4 14 16 8 13 5 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 3 3 4 7 7 14 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 79 78 d 1H J 97 | 75 74 m 2H | 70 70 m 2H | 70 69 d 1H J 97 | 48 47 q 2H J 130 | 31 30 t 2H J 52 | 17 16 qt 2H J 52 73 | 10 10 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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