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CO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)OC(C)(C)C | ir: 7 8 13 9 12 3 3 2 1 9 11 6 7 3 2 13 4 2 4 5 4 4 4 1 2 7 6 3 16 45 18 18 11 24 13 43 8 10 9 9 6 57 19 26 1 2 2 1 3 1 4 3 1 2 1 2 3 0 3 2 2 6 14 8 3 1 1 2 6 2 2 3 1 1 2 2 1 1 2 3 3 4 2 3 5 4 9 8 9 5 9 2 2 1 2 4 6 6 12 5 2 1 2 1 1 5 10 2 3 3 1 2 2 2 2 7 6 19 15 27 14 21 7 6 1 5 3 5 4 6 2 3 3 2 4 1 0 27 6 50 8 2 3 15 87 87 12 4 8 100 22 6 3 2 1 1 1 1 4 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 2 2 1 2 3 2 4 5 8 8 6 27 16 16 16 49 10 2 4 2 1 1 1 2 2 6 4 2 1 1 1 1 1 1 3 6 4 8 6 60 22 15 3 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 2 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 71 m 5H | 56 55 d 1H J 73 | 52 51 m 1H | 45 44 dtq 1H J 15 40 55 | 34 33 d 3H J 16 | 31 30 dddd 1H J 7 17 39 156 | 29 28 ddd 1H J 8 58 156 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc[nH]c1=S | ir: 0 7 14 7 1 8 14 7 1 8 13 6 2 9 12 5 3 10 11 5 3 9 11 5 8 11 10 4 4 10 10 4 5 10 9 4 5 10 9 15 100 43 13 1 5 15 9 1 6 13 10 5 8 14 7 1 7 14 7 1 8 13 7 1 8 12 17 26 10 13 6 5 15 14 6 3 9 12 5 7 11 11 4 4 11 11 4 54 51 9 11 6 11 9 3 5 11 9 3 7 11 9 2 6 12 8 2 7 13 8 3 10 13 7 1 7 13 7 2 8 13 6 2 8 12 6 2 9 12 6 3 9 12 5 3 11 15 15 19 10 10 5 4 11 13 29 33 18 9 4 5 11 9 4 6 11 10 4 7 11 8 3 6 12 8 2 7 12 8 2 7 12 7 2 7 12 7 2 8 12 6 3 8 11 6 3 8 11 6 4 9 11 5 4 9 10 5 4 10 10 5 5 10 9 4 5 10 9 4 5 11 9 3 6 11 8 3 6 11 8 3 7 12 8 3 7 12 7 2 7 12 7 3 8 11 7 3 8 11 6 3 8 11 6 4 9 10 6 4 9 10 5 4 9 10 5 5 10 9 5 5 10 9 4 5 10 9 4 6 11 9 4 6 11 8 3 7 11 8 3 7 12 8 5 8 12 8 8 16 28 29 18 8 11 6 3 8 11 6 4 9 12 6 4 9 10 5 4 10 12 63 65 55 17 5 5 9 9 5 6 10 9 4 6 10 8 4 6 10 8 4 6 11 8 4 7 11 7 3 7 11 7 3 7 11 7 3 7 11 7 4 8 10 6 4 8 10 6 4 8 10 6 5 9 9 6 5 9 9 5 5 9 9 5 5 9 9 5 6 10 8 5 6 10 8 4 6 10 8 4 7 10 8 4 7 11 7 4 7 11; 1HNMR: 76 76 ddd 1H J 14 57 69 | 74 73 dp 1H J 14 71 | 68 67 m 1H | 22 22 d 4H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2ccc(Nc3ccc(-c4ccc(C(N)=O)c(F)c4)n4ncnc34)cc2)CC1 | ir: 5 5 7 6 8 7 17 7 13 17 11 15 11 9 4 15 4 6 1 5 5 3 3 2 2 2 2 6 3 4 5 3 1 2 3 3 1 2 2 2 1 2 2 2 2 11 3 6 5 1 2 2 2 6 10 22 93 10 7 10 10 9 1 2 26 3 15 30 28 11 4 2 1 2 1 2 1 3 15 13 16 2 2 5 6 16 10 4 4 1 1 2 2 2 3 4 4 8 3 7 2 4 3 4 5 5 5 2 3 3 7 7 5 3 4 3 5 12 7 8 3 11 13 15 5 5 4 9 8 9 10 6 7 2 3 4 3 3 4 1 3 2 1 1 4 4 1 4 4 8 4 7 20 19 38 47 64 29 16 3 2 3 7 7 4 3 3 1 1 1 0 1 1 1 1 5 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 0 1 0 1 1 0 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 2 2 4 2 1 1 8 5 5 5 4 3 5 5 5 11 25 17 48 53 76 39 7 4 5 3 4 3 1 2 1 1 1 1 1 2 1 20 5 2 2 4 3 11 16 10 3 6 7 90 100 9 7 3 1 1 2 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 3 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 85 84 s 1H | 80 79 m 2H | 79 79 d 1H J 86 | 79 78 dd 1H J 19 121 | 78 77 s 1H | 74 74 d 1H J 86 | 73 73 s 2H | 73 72 m 2H | 69 69 m 2H | 33 32 m 4H | 32 32 dt 2H J 48 114 | 29 28 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc(N2CCNCC2)nc(-n2ncc3cnc(-c4cncs4)cc32)c1 | ir: 5 4 3 5 4 6 6 5 8 5 4 4 4 7 4 11 6 3 4 4 4 4 4 5 7 4 6 20 6 11 4 4 7 5 11 6 4 3 4 9 3 3 4 4 4 16 9 19 12 5 13 10 10 6 5 13 9 4 3 5 10 15 4 3 4 4 9 15 20 9 4 6 3 4 3 4 3 3 4 6 15 5 18 5 23 16 4 3 3 4 5 4 4 4 4 10 14 5 6 4 6 4 7 12 5 4 2 3 6 5 4 5 21 17 20 47 14 8 12 5 3 4 5 5 5 19 18 17 9 9 6 6 5 7 20 6 7 5 36 11 8 8 5 4 3 4 3 3 3 6 13 5 3 3 4 5 17 100 34 11 3 0 3 96 1 8 3 1 3 4 3 1 3 4 3 2 3 4 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 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 3 3 3 2 3 4 3 3 4 4 3 3 3 3 4 4 7 15 12 6 10 12 27 7 7 8 3 3 3 3 3 3 3 3 3 3 3 3 4 4 22 42 9 5 3 3 3 3 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 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; 1HNMR: 95 94 d 1H J 18 | 88 88 d 1H J 18 | 82 82 d 1H J 16 | 82 81 d 1H J 17 | 80 79 s 1H | 79 78 dd 1H J 12 72 | 77 77 t 1H J 69 | 68 68 dd 1H J 12 67 | 36 36 m 4H | 27 27 m 4H | 19 19 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1ccc(-c2ccncc2)c[nH]1 | ir: 2 3 3 2 2 4 18 13 9 2 1 2 1 2 2 6 13 3 2 3 3 1 1 1 1 1 1 1 1 2 3 2 12 4 11 2 2 2 1 1 2 5 11 25 100 1 2 3 2 1 2 3 2 1 6 55 24 46 2 2 2 3 3 2 2 2 6 20 10 0 6 12 10 11 4 1 2 2 1 1 2 2 1 4 6 6 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 14 7 16 1 3 6 5 3 6 3 2 3 2 4 7 10 3 3 1 2 2 2 1 1 1 1 1 2 1 2 3 4 5 13 17 7 17 9 12 11 30 23 20 44 12 3 2 1 1 2 4 1 4 6 5 27 6 1 1 3 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 1 1 1 1 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 6 7 7 9 16 15 19 8 6 3 4 2 1 1 1 2 1 1 2 2 2 2 2 2 6 17 17 13 15 22 15 8 4 2 3 3 4 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 m 2H | 76 76 dd 1H J 13 99 | 75 75 dd 1H J 13 68 | 74 74 m 2H | 68 68 d 1H J 100 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 | ir: 3 3 3 3 4 4 8 5 5 13 13 6 2 5 10 11 3 5 9 12 23 21 5 4 4 5 3 2 2 1 1 1 1 1 1 1 1 2 1 1 3 3 1 1 1 1 2 2 1 2 1 1 1 2 1 3 7 7 3 1 2 2 2 2 2 2 6 8 3 1 1 2 1 1 2 2 2 4 15 14 12 3 1 2 3 2 2 2 2 2 2 5 2 2 1 2 2 1 1 2 3 2 3 4 7 2 2 5 5 13 11 4 6 4 2 2 3 3 5 4 5 6 5 5 4 4 2 5 2 4 6 7 5 3 5 4 1 1 1 1 2 2 1 1 27 20 5 2 1 5 36 100 5 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 2 4 6 4 6 8 3 1 1 1 1 1 2 1 0 1 6 68 58 2 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 44 43 ddd 1H J 18 51 70 | 38 37 dd 1H J 43 116 | 35 34 m 2H | 33 32 dd 1H J 49 110 | 32 32 s 3H | 25 24 m 3H | 21 20 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2ccc(NCCCc3ccccc3)cc2s1 | ir: 2 4 7 3 1 4 6 4 9 4 6 6 3 1 3 3 2 4 17 4 21 3 1 1 1 1 1 3 1 2 3 1 1 1 1 0 1 2 3 4 10 4 3 1 2 1 1 0 1 1 1 1 1 2 16 7 1 1 1 1 1 1 1 1 1 1 4 6 3 1 0 1 2 1 1 0 1 1 2 1 2 1 1 1 1 1 0 0 1 3 0 1 1 1 0 1 1 3 1 1 1 1 0 12 1 2 4 1 0 2 3 17 5 2 1 2 1 1 1 1 2 2 1 2 3 2 0 2 1 0 0 1 1 1 1 2 2 1 1 2 3 2 7 27 4 6 2 7 2 1 1 3 2 3 11 7 100 13 3 1 1 1 1 1 1 1 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 2 3 3 7 12 39 8 8 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 3 6 6 5 16 24 52 1 2 1 1 1 2 1 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 d 1H J 79 | 73 72 m 5H | 69 68 d 1H J 26 | 67 66 dd 1H J 27 80 | 53 52 t 1H J 46 | 33 33 td 2H J 45 55 | 27 27 tt 2H J 8 75 | 19 18 tt 2H J 54 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F | ir: 3 11 6 5 6 6 5 3 3 3 4 2 3 1 3 2 5 4 1 2 1 1 1 2 2 1 3 2 3 3 3 3 7 3 3 2 2 2 5 22 10 5 4 3 4 1 5 6 3 3 2 4 2 5 5 25 6 10 3 2 2 5 4 4 3 5 4 48 19 24 11 10 7 3 2 3 3 2 2 1 1 3 1 1 1 7 28 34 13 9 7 3 4 3 3 1 2 4 8 6 6 5 5 17 6 6 2 5 12 5 1 1 3 1 1 2 3 6 8 8 5 5 6 4 9 2 4 2 5 4 4 4 4 3 2 2 2 2 20 5 2 0 4 21 2 1 6 2 2 11 11 14 6 41 4 4 18 2 0 1 1 3 16 2 1 3 9 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 1 1 1 3 2 2 2 1 2 2 2 2 5 6 3 5 100 22 20 9 4 2 2 1 1 1 2 0 1 1 1 1 0 1 1 1 0 2 1 3 2 6 40 75 22 8 3 1 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 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; 1HNMR: 83 83 q 1H J 9 | 75 75 s 1H | 73 72 dd 1H J 22 88 | 72 72 d 1H J 21 | 72 71 m 1H | 70 69 m 3H | 61 60 s 1H | 42 41 q 2H J 64 | 34 34 d 3H J 11 | 33 32 q 2H J 87 | 15 14 t 3H J 63 | 14 13 t 3H J 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc(Nc2ncnc3c2CCNC3)cc1 | ir: 4 3 2 4 6 6 9 6 3 14 19 21 7 4 32 13 7 4 4 4 10 13 10 29 5 14 6 5 3 3 4 3 4 8 10 36 20 9 9 7 5 4 3 5 8 7 9 23 21 15 14 9 5 7 21 37 69 12 8 4 3 1 2 8 3 4 14 7 17 9 4 3 2 2 3 3 2 2 3 3 3 4 4 2 2 2 3 6 7 3 3 4 14 7 8 13 8 23 23 57 14 10 3 3 5 87 10 5 23 13 5 10 25 15 38 28 26 11 8 5 9 15 7 13 14 9 19 26 43 19 4 2 1 3 5 4 4 3 6 7 10 5 3 2 3 3 3 8 9 15 32 48 15 8 4 4 9 66 15 4 4 2 5 13 38 8 3 0 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 3 2 1 2 3 2 2 2 3 3 2 2 3 2 1 3 3 4 4 24 27 28 6 5 4 4 2 3 4 2 3 4 5 2 1 4 7 1 3 100 58 27 7 10 92 66 49 15 3 4 4 2 2 3 3 2 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 90 90 s 1H | 83 83 s 1H | 77 76 dq 2H J 13 72 | 74 73 m 2H | 42 42 d 2H J 44 | 32 31 q 2H J 50 | 29 28 m 2H | 25 24 p 1H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncnc2sccc12 | ir: 2 2 2 2 2 2 2 2 2 3 3 2 2 4 12 5 3 2 2 2 2 2 2 2 2 2 2 2 3 6 26 35 2 4 5 3 4 3 9 38 34 7 17 5 2 3 7 2 13 6 3 3 2 2 2 2 5 5 4 3 2 2 2 2 2 2 2 3 2 3 2 2 2 2 2 2 2 2 2 6 5 2 2 2 2 2 2 2 5 10 3 2 2 5 11 5 3 4 3 2 2 2 2 2 2 2 3 3 19 8 5 3 3 4 4 4 4 5 4 2 0 3 9 6 11 2 1 3 3 2 100 58 2 2 2 3 4 45 12 2 2 2 2 3 3 34 37 3 3 2 2 4 5 9 4 24 42 7 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 3 3 8 3 3 2 5 24 34 6 3 2 2 2 2 2 2 2 2 2 2 2 2 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 87 86 s 1H | 76 76 d 1H J 71 | 73 73 d 1H J 71 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)nc2cc(N(C)C)ccc12 | ir: 6 2 1 4 6 5 10 4 5 2 1 3 5 2 1 7 6 9 6 5 5 3 1 4 4 2 4 37 32 8 3 3 3 1 1 3 3 1 2 3 3 3 2 3 3 1 5 73 67 2 2 4 3 4 17 21 27 18 5 4 3 3 13 16 17 13 11 13 43 100 16 44 11 4 16 10 3 1 6 7 4 5 7 5 3 2 5 5 3 14 22 8 8 16 8 3 3 4 4 2 1 2 5 5 3 4 12 5 3 20 16 13 3 3 6 3 4 3 7 7 6 11 11 4 3 7 5 2 5 12 5 3 4 6 5 3 1 6 13 48 9 4 4 1 1 3 3 1 5 5 3 2 5 27 6 7 44 14 21 32 11 6 3 1 3 4 57 55 3 5 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 4 2 0 2 3 3 1 3 4 3 2 3 11 13 9 22 95 35 22 9 8 4 0 4 5 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0; 1HNMR: 78 77 d 1H J 80 | 74 73 d 1H J 22 | 71 71 d 1H J 7 | 69 68 dd 1H J 21 81 | 30 30 s 5H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1c(OCCO)cccc1OCCO | ir: 1 1 1 1 1 3 1 1 1 1 0 2 2 1 1 3 3 4 3 3 8 2 2 3 4 2 1 2 3 3 1 1 1 0 1 2 1 0 0 1 0 0 0 1 0 0 9 6 3 4 1 1 2 1 1 0 0 0 0 1 3 1 1 0 1 1 1 0 1 1 1 0 0 1 1 2 2 1 0 0 1 1 1 0 2 1 33 13 1 1 2 8 3 4 5 4 19 12 2 1 2 1 1 0 0 0 0 1 1 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 3 2 1 1 0 0 0 1 0 0 1 1 0 0 3 0 0 0 1 2 2 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 1 3 1 3 8 6 0 3 28 100 49 6 34 3 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; 1HNMR: 74 73 t 1H J 82 | 69 68 d 2H J 81 | 41 41 t 4H J 47 | 38 37 dt 5H J 47 62 | 34 34 t 2H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Oc2ccccc2)cc1S(N)(=O)=O | ir: 3 14 4 3 2 2 1 2 1 1 1 2 5 4 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 3 2 2 2 2 2 2 3 2 3 4 6 18 6 2 1 2 1 1 1 1 1 1 1 1 9 8 2 1 1 2 1 0 2 2 7 2 2 2 5 3 2 2 1 2 3 3 4 3 4 3 3 7 14 12 9 10 15 33 36 22 12 7 4 3 1 2 1 1 2 6 4 2 1 3 2 2 1 1 1 1 1 2 4 1 1 5 13 27 47 25 15 9 3 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 6 6 12 8 1 2 1 2 2 1 3 3 2 1 1 1 1 2 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 9 21 16 2 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 8 10 9 6 4 5 100 34 2 3 2 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 2H | 73 72 d 1H J 21 | 72 72 s 2H | 72 71 m 2H | 71 70 m 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OC2CCCCC2)cc1 | ir: 5 14 11 8 7 13 12 9 8 26 13 29 37 12 5 5 1 3 1 2 1 2 2 6 11 7 3 2 2 2 1 11 2 2 2 2 2 3 4 4 4 15 11 2 10 3 14 29 4 3 6 4 17 62 5 3 5 8 2 4 2 2 2 0 54 56 35 16 3 7 6 3 3 3 4 6 10 14 10 3 5 31 4 7 100 0 2 7 99 4 7 5 13 57 50 7 1 3 2 4 10 1 1 1 1 2 3 2 2 4 7 6 16 7 4 6 2 5 2 8 5 5 14 18 25 22 14 7 4 5 4 2 5 4 2 1 1 1 1 1 1 1 2 3 2 5 12 46 14 8 4 3 5 2 1 3 2 1 1 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 4 2 2 4 3 5 3 4 4 2 4 3 8 13 22 47 21 29 10 10 6 5 3 3 2 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 m 2H | 75 74 d 2H J 81 | 46 45 p 1H J 57 | 24 24 d 2H J 10 | 20 19 m 2H | 17 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCc2cc(N=C(c3ccccc3)c3ccccc3)cc(F)c21 | ir: 1 1 2 1 1 2 1 2 2 2 4 6 3 3 12 10 23 12 4 3 2 2 2 2 2 3 4 5 16 35 18 10 10 18 5 9 9 7 14 17 19 30 13 2 3 4 2 0 1 2 1 1 2 2 1 2 2 3 2 2 5 5 3 3 5 9 7 21 46 16 24 2 3 3 2 2 3 5 5 5 3 2 1 1 1 1 1 1 1 1 2 2 6 4 2 2 3 4 4 2 2 1 1 1 1 1 4 1 1 1 2 2 2 6 2 1 4 13 16 5 7 5 5 6 7 28 6 4 2 3 5 3 2 5 14 15 10 12 6 3 72 14 4 14 17 18 12 4 3 2 2 5 2 2 5 4 1 2 1 1 3 39 3 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 3 1 2 2 2 3 6 6 23 14 30 100 45 31 15 7 4 5 2 1 2 4 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; 1HNMR: 75 75 m 2H | 75 74 m 8H | 74 73 m 1H | 69 69 m 2H | 31 30 tt 2H J 9 55 | 20 20 t 2H J 56 | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1c2ccccc2C(C(F)(F)F)(C(F)(F)F)c2ccccc21 | ir: 2 6 5 2 1 1 1 1 0 0 1 0 0 1 1 1 2 4 2 3 3 1 1 0 0 1 1 0 0 1 1 1 0 1 4 0 1 3 3 5 1 3 4 77 57 5 2 1 2 1 1 0 3 2 1 1 11 4 8 3 1 3 5 1 1 1 0 0 1 1 0 2 2 5 4 4 4 2 2 2 3 1 1 0 1 1 0 2 8 16 2 1 1 1 1 23 19 11 2 4 7 2 1 3 14 11 2 1 2 3 2 1 1 1 1 13 5 17 1 2 2 1 0 1 1 1 0 1 0 1 1 1 1 1 1 2 3 14 14 4 1 1 11 3 1 1 1 1 3 2 25 55 5 11 2 4 9 4 1 1 4 1 1 4 2 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 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 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 1 5 4 17 100 55 22 4 3 3 2 1 1 2 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 73 72 m 7H | 70 70 m 2H | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)CCc1nc(-c2ccc(F)c(N)c2)no1 | ir: 15 20 14 12 9 6 4 6 2 4 5 7 6 6 7 6 6 4 1 7 0 6 4 5 3 4 2 2 2 4 2 1 1 2 1 2 1 2 2 2 2 4 4 3 4 1 2 2 1 2 2 2 2 8 4 5 2 2 1 0 1 2 1 2 2 4 4 14 11 4 2 3 2 2 4 2 3 2 4 6 2 1 1 1 1 2 2 4 3 3 3 4 4 4 4 4 3 4 3 4 3 5 2 3 2 2 1 1 1 2 2 3 6 3 3 4 12 10 11 12 7 5 3 6 10 22 14 9 2 1 0 2 2 1 2 2 3 1 4 8 13 7 6 4 3 1 0 3 4 56 67 2 3 5 2 4 12 43 31 6 1 2 3 6 6 3 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 0 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 2 2 2 2 3 3 5 3 4 3 2 3 3 2 6 7 10 12 6 24 12 6 3 2 2 1 1 2 1 1 1 1 1 1 1 2 2 12 27 10 1 1 1 0 2 2 1 3 24 100 73 20 5 2 1 2 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; 1HNMR: 75 74 m 2H | 74 73 dd 1H J 89 101 | 45 45 d 2H J 35 | 32 31 td 2H J 8 85 | 30 29 td 2H J 8 85 | 22 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(Cc1cccc(COC(=O)Nc2ccc(Cl)cc2Cl)c1)C(=O)OC | ir: 10 13 15 11 3 6 4 7 2 4 2 2 2 3 3 3 1 2 3 2 2 2 2 1 1 3 3 4 8 5 8 7 11 4 12 17 31 19 21 5 2 3 3 1 2 3 4 7 5 3 5 3 7 14 20 7 3 4 2 1 2 3 1 0 2 2 9 10 4 8 4 1 2 2 1 6 2 1 1 1 1 2 1 1 1 1 1 6 8 2 2 1 2 3 3 4 22 6 6 14 10 3 1 2 2 4 6 1 2 2 2 3 4 7 7 5 5 5 1 5 5 7 11 6 4 9 1 4 4 2 1 3 3 5 10 11 5 1 1 2 8 4 7 22 31 18 7 8 53 29 13 23 23 10 2 8 1 0 1 2 3 4 2 2 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 2 2 1 2 3 4 8 5 7 6 5 12 100 28 6 2 2 2 3 1 1 2 3 3 1 1 2 1 1 1 2 1 1 2 4 16 25 23 15 18 3 1 2 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 76 76 s 1H | 75 75 d 1H J 83 | 75 74 d 1H J 21 | 74 73 dd 1H J 20 82 | 73 72 ddq 1H J 10 22 79 | 72 72 t 1H J 80 | 72 71 m 2H | 52 52 d 2H J 9 | 39 38 t 1H J 82 | 37 37 s 5H | 33 33 dt 2H J 9 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(O)c(O)c(C(=O)OC)n1Cc1ccccc1 | ir: 2 5 13 9 13 5 5 6 4 3 5 5 4 9 8 9 5 7 7 4 2 1 2 8 4 1 1 1 2 2 9 11 3 1 6 6 2 2 2 9 10 3 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 0 1 1 1 1 1 1 1 2 1 1 1 1 3 3 5 3 2 3 5 7 2 3 1 1 2 1 2 5 25 13 5 3 2 3 3 6 2 6 1 1 5 4 2 8 12 2 1 0 0 1 0 1 1 0 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 2 1 3 2 1 1 1 2 4 5 11 5 1 1 0 0 1 2 1 1 1 2 20 2 1 1 1 1 0 0 1 0 0 0 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 3 5 3 4 7 2 2 5 4 28 100 59 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 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 72 m 7H | 56 55 t 2H J 8 | 39 39 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCCCn2c1cc1cc(O)ccc12 | ir: 7 4 0 4 6 3 1 4 10 8 3 6 6 3 1 5 6 3 2 11 12 6 7 6 5 3 2 6 7 4 3 5 5 6 11 9 6 3 11 66 45 40 5 7 15 5 10 8 5 1 6 12 16 8 13 29 5 4 4 5 3 1 3 6 2 1 6 10 10 3 6 6 2 1 4 5 2 2 4 6 15 31 100 14 9 4 4 4 2 3 5 6 2 3 4 3 2 4 8 4 1 2 5 3 11 3 4 3 5 31 12 17 3 4 6 4 4 5 18 12 7 8 16 6 13 28 51 7 2 5 5 2 2 4 5 9 18 15 5 2 2 4 4 2 2 6 6 2 2 5 26 8 6 9 16 19 54 8 6 1 2 5 3 4 3 5 3 1 3 5 3 0 2 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 3 1 3 4 4 2 3 4 5 2 4 5 4 2 3 9 10 3 37 28 23 14 13 6 5 6 69 9 24 3 3 4 2 1 4 4 3 2 4 5 3 2 5 36 28 12 8 8 2 3 6 5 2 3 4 3 2 3 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 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 81 81 s 1H | 72 72 m 2H | 72 71 t 1H J 21 | 68 67 dd 1H J 22 86 | 64 64 t 1H J 38 | 42 41 t 2H J 60 | 34 33 td 2H J 37 54 | 20 19 p 2H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)Oc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)c1ccccc1 | ir: 9 8 10 11 12 15 8 7 3 5 5 5 8 10 13 24 7 5 5 5 4 4 4 4 6 6 8 5 8 11 8 8 22 10 18 7 5 4 4 5 7 22 10 6 5 5 5 4 6 24 33 18 7 10 13 27 12 0 7 7 4 7 4 5 4 3 11 4 12 19 11 7 4 4 7 9 7 6 9 6 4 4 4 14 5 4 4 7 7 4 4 4 3 4 5 6 5 4 4 4 4 4 4 5 20 8 8 7 4 5 7 8 5 6 11 41 13 6 6 8 6 13 9 15 31 12 13 12 6 5 50 9 6 6 5 15 8 4 4 4 4 7 13 29 23 5 3 31 6 24 45 78 67 74 22 8 6 3 4 6 21 4 4 5 4 4 4 4 4 4 4 4 4 4 4 3 4 4 3 3 3 4 3 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 3 4 3 3 3 4 4 3 3 4 4 3 4 4 4 3 3 4 4 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 5 6 7 6 7 5 6 4 5 7 6 20 32 17 100 42 13 7 10 5 4 5 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 80 79 m 2H | 75 74 m 2H | 74 73 m 2H | 73 72 m 2H | 71 71 m 1H | 33 33 s 3H | 28 28 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1CNc2ccc(Br)cc2C1 | ir: 56 24 12 3 1 3 7 3 1 3 4 2 0 2 1 4 1 2 2 1 0 1 2 3 2 6 12 12 30 9 2 3 2 5 4 2 2 2 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 11 1 1 1 1 0 0 1 2 0 1 4 3 3 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 5 2 1 0 1 2 2 5 8 2 3 3 2 2 5 1 1 1 1 1 2 2 1 2 5 3 16 2 1 1 1 4 8 7 4 1 3 1 2 3 4 2 4 4 8 3 1 1 4 2 4 4 45 3 2 1 7 14 14 12 4 4 15 10 30 4 3 2 1 1 1 0 1 1 2 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 2 1 2 1 0 1 1 2 0 1 2 3 4 1 6 7 2 16 9 5 5 2 1 2 1 1 1 1 0 1 1 1 0 1 1 1 1 3 2 3 16 100 93 37 11 6 2 2 1 0 2 1 2 5 1 2 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 m 2H | 67 66 d 1H J 82 | 51 51 d 1H J 71 | 42 41 dddd 1H J 34 55 70 90 | 39 39 t 1H J 51 | 37 36 ddd 1H J 34 51 130 | 34 34 ddd 1H J 34 51 132 | 32 32 ddd 1H J 7 55 156 | 29 29 ddd 1H J 9 55 156 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1cnccn1)c1ccccc1Cl | ir: 1 2 3 3 2 2 26 15 1 5 14 20 6 4 5 3 3 5 4 1 1 4 5 3 1 2 4 1 1 2 2 1 2 4 4 1 3 7 10 5 11 16 72 17 8 5 2 2 2 3 2 1 2 4 2 1 3 5 2 0 2 4 3 0 11 12 7 5 4 5 4 41 6 3 4 2 2 2 1 1 3 8 4 2 4 2 2 4 6 3 1 2 2 2 1 1 2 2 2 2 3 3 2 2 3 3 3 5 4 3 2 16 44 2 2 2 3 2 2 3 4 9 9 4 16 13 2 3 3 2 2 3 4 2 4 11 7 4 9 12 10 100 73 8 7 5 4 2 12 5 2 3 5 3 1 2 2 2 3 14 2 1 2 3 2 1 1 3 2 1 1 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 3 3 3 2 1 2 3 2 5 8 5 15 15 36 9 5 4 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 86 85 d 1H J 35 | 85 85 q 1H J 10 | 83 83 dd 1H J 14 36 | 78 78 dd 1H J 17 75 | 75 75 dd 1H J 15 79 | 74 74 td 1H J 17 77 | 74 73 td 1H J 16 76 | 45 45 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(NC(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CCCC1 | ir: 2 2 2 5 3 6 5 6 4 12 2 2 1 6 5 6 5 8 5 4 10 21 8 6 10 16 25 18 12 6 10 8 1 2 2 0 1 3 9 16 26 31 36 9 5 2 2 1 10 16 3 1 3 2 10 17 22 34 5 2 1 2 4 10 1 1 3 4 1 10 13 3 5 6 4 2 3 10 18 11 3 2 1 2 8 6 6 11 5 2 3 2 2 1 1 3 2 3 2 2 0 12 10 9 7 3 3 5 4 4 16 7 15 12 13 6 14 13 27 12 0 3 6 9 2 6 4 7 24 52 7 3 3 1 3 1 3 2 35 68 10 12 100 47 55 57 33 42 11 2 3 4 3 2 8 3 4 6 20 21 2 0 1 1 1 1 1 18 1 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 1 1 4 5 6 5 3 2 2 2 2 13 39 13 20 64 41 10 2 1 1 0 1 1 1 1 2 2 2 2 2 3 3 3 4 2 3 4 24 87 79 26 9 1 2 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 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1; 1HNMR: 88 88 d 1H J 14 | 85 85 s 1H | 85 84 d 1H J 86 | 82 82 dd 1H J 15 86 | 78 78 s 1H | 42 41 q 2H J 60 | 25 24 m 2H | 22 21 m 2H | 20 19 ddtd 2H J 15 34 68 135 | 19 18 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. |
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1 | ir: 2 2 1 1 2 2 1 2 2 2 2 1 1 1 2 3 3 8 3 4 4 7 3 2 1 2 2 4 3 3 3 5 2 2 2 2 4 13 11 6 2 6 6 49 7 5 5 10 9 66 100 10 25 56 7 15 3 3 2 4 6 0 3 5 2 0 3 4 9 8 3 3 1 1 2 3 1 1 3 3 1 1 2 2 2 2 2 2 2 2 6 13 6 12 10 3 1 1 2 6 3 2 3 2 0 2 6 3 9 19 16 6 4 14 15 16 3 12 7 10 8 23 36 8 6 8 5 2 3 10 19 5 3 5 5 7 4 14 3 2 5 11 6 9 5 5 5 9 10 14 10 2 5 5 2 4 3 2 2 0 1 26 3 2 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 3 3 3 3 1 1 3 2 1 2 6 13 6 19 34 34 9 3 3 2 2 2 2 2 2 2 2 2 1 4 4 4 5 16 89 26 11 27 8 12 22 7 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: 82 82 dd 1H J 16 79 | 79 78 tt 1H J 9 22 | 78 77 m 1H | 77 76 m 3H | 75 75 t 1H J 81 | 74 73 ddq 1H J 10 20 79 | 41 41 t 2H J 9 | 37 36 m 4H | 30 30 m 4H | 23 22 p 1H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(=O)Nc2cc(Cl)ccc21 | ir: 6 5 5 5 5 6 5 7 17 35 13 7 8 5 5 5 6 6 6 6 6 5 5 6 5 5 6 6 8 9 6 5 100 10 7 6 11 7 6 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 18 7 5 6 5 5 6 7 5 7 8 23 32 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 13 6 7 10 6 6 5 6 6 5 9 8 6 5 5 6 10 6 5 6 5 0 10 4 5 6 5 5 5 5 6 5 6 16 6 8 9 8 6 5 5 5 5 6 9 8 5 6 17 7 5 5 5 5 5 5 5 5 5 6 7 6 5 5 6 6 9 10 8 6 7 18 66 9 9 6 5 6 10 10 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 6 6 5 5 5 5 5 5 5 5 6 6 6 7 15 7 9 32 12 6 5 6 5 6 6 6 5 5 5 6 5 5 6 6 6 6 5 10 7 7 21 48 19 12 13 8 6 5 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 90 90 s 1H | 76 75 d 1H J 78 | 73 72 d 1H J 19 | 72 72 dd 1H J 22 77 | 15 15 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N(CCCCCN)OCc1ccccc1 | ir: 0 6 1 2 1 1 2 1 1 2 4 3 16 6 3 4 1 1 1 0 1 1 1 1 1 1 1 2 2 7 5 3 2 1 2 2 1 3 4 3 5 3 3 2 2 3 3 7 2 3 5 1 12 3 5 29 11 17 19 14 9 7 2 2 3 5 12 6 9 9 11 11 3 3 3 2 1 2 3 5 3 8 3 3 1 1 1 1 2 10 2 1 1 1 1 1 2 4 3 1 0 1 1 1 1 2 4 1 1 1 1 2 1 1 3 3 2 3 7 7 4 10 6 8 2 14 6 7 8 6 12 6 7 7 22 26 7 6 3 2 2 7 10 18 13 1 1 3 2 0 3 100 2 3 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 1 1 1 1 1 1 2 1 2 1 1 2 1 5 6 6 6 10 11 15 8 1 1 1 1 1 1 1 2 2 3 7 11 7 6 8 6 4 1 3 9 23 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 5H | 49 48 d 2H J 9 | 34 33 t 2H J 64 | 27 27 tt 2H J 52 64 | 17 16 m 2H | 16 15 m 4H | 14 14 s 8H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1CCC(C2CCN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2)CC1 | ir: 4 3 2 3 3 3 3 3 9 4 7 8 10 9 8 7 6 8 8 15 54 40 36 21 14 22 7 7 4 2 3 3 4 4 5 5 6 42 21 5 8 3 4 3 3 2 2 5 5 3 4 4 5 3 6 13 18 9 5 8 4 7 14 6 4 14 4 5 3 6 3 4 8 6 6 6 16 7 19 20 15 8 4 5 5 29 28 14 4 8 4 4 3 4 16 22 4 6 8 5 5 7 3 3 4 7 6 5 7 6 5 5 6 5 9 4 5 7 5 4 5 4 5 5 4 5 4 4 8 9 8 16 20 7 3 3 4 4 6 6 5 8 11 14 17 8 10 37 12 5 3 4 4 6 9 10 7 4 3 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 6 5 3 2 4 4 4 5 8 5 13 15 21 16 25 22 6 4 4 5 5 0 100 51 16 5 3 2 3 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 82 81 dd 1H J 21 43 | 73 72 s 3H | 72 71 dd 1H J 43 80 | 71 70 dd 1H J 21 80 | 56 55 dd 1H J 25 53 | 46 46 dd 1H J 24 121 | 45 44 dd 1H J 53 121 | 36 36 s 2H | 28 26 m 4H | 21 20 p 1H J 67 | 19 18 ddt 2H J 62 86 128 | 18 17 m 3H | 17 14 m 8H | 13 12 ddt 2H J 60 86 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)OCC | ir: 8 8 5 6 14 9 14 15 7 12 8 7 5 6 7 9 6 4 3 4 7 7 20 4 5 9 4 5 4 2 6 7 8 4 8 13 3 5 5 3 8 14 25 6 28 31 14 8 9 13 7 7 9 7 8 9 10 6 24 46 28 20 12 17 6 17 28 76 29 8 13 16 15 16 25 51 14 12 31 18 11 12 90 31 11 10 24 1 49 10 4 3 7 6 9 6 4 11 6 13 7 6 11 40 9 4 7 12 10 14 27 10 15 14 25 39 11 7 2 4 5 8 7 10 15 11 6 4 9 12 9 11 21 16 5 26 5 2 1 3 4 1 1 29 75 13 4 4 3 2 2 3 3 17 3 3 2 1 3 27 3 2 2 2 2 1 2 2 2 2 2 3 2 1 2 3 2 2 2 3 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 2 2 2 1 2 3 2 1 2 2 2 2 2 3 2 2 2 2 2 1 2 2 2 1 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 3 2 2 3 2 3 4 2 2 2 3 2 2 3 2 3 4 4 3 3 4 3 6 3 5 6 11 3 4 11 26 25 20 94 73 24 6 5 9 2 20 100 20 8 2 0 3 7 3 10 26 15 35 30 16 9 7 3 3 3 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 3 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 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; 1HNMR: 77 76 d 2H J 9 | 72 71 s 1H | 70 70 s 2H | 42 41 m 2H | 38 37 dt 1H J 66 84 | 31 30 ddt 1H J 9 66 134 | 29 28 m 2H | 28 27 m 1H | 24 24 dt 1H J 40 81 | 13 12 t 3H J 63 | 12 11 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc2occc(=O)c2c1 | ir: 3 3 3 3 3 3 3 3 4 4 3 3 3 3 4 9 8 4 4 5 6 8 28 23 1 3 4 4 4 4 4 3 3 3 3 2 3 3 3 3 3 3 3 3 3 9 10 19 4 3 3 2 4 5 17 8 5 3 3 3 3 3 3 3 3 3 3 3 5 5 4 3 4 5 7 3 5 12 21 5 5 4 3 3 3 3 3 3 3 3 3 3 3 14 6 5 2 2 3 3 3 4 3 3 2 3 3 3 8 5 2 3 3 3 3 7 15 3 3 3 4 4 4 3 2 4 2 7 3 2 2 3 3 2 2 3 3 2 2 3 3 3 9 30 18 4 4 3 3 3 6 7 5 3 3 3 3 3 5 14 8 3 3 4 3 3 3 3 3 3 3 2 3 3 3 3 3 2 2 3 3 2 3 2 2 2 3 3 3 3 3 2 3 3 3 3 2 3 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 3 3 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 5 12 22 10 12 9 7 4 2 3 6 56 100 2 0 3 4 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 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 85 85 d 1H J 22 | 80 80 dd 1H J 20 86 | 78 77 d 1H J 79 | 73 72 d 1H J 86 | 64 64 d 1H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C1(O)c1cc2c(cc1O)CCO2 | ir: 19 7 1 3 2 2 4 3 2 2 1 2 2 1 2 3 3 2 2 3 2 5 4 7 5 3 5 7 6 6 16 11 20 5 3 6 1 8 13 7 11 6 11 22 5 0 2 2 1 1 1 4 2 1 6 3 2 5 1 2 1 1 1 4 2 1 4 5 4 15 2 2 2 2 3 4 1 1 2 5 7 25 9 4 3 1 2 2 0 4 4 4 22 7 8 10 4 5 2 1 1 2 2 7 11 9 10 5 4 2 2 2 10 3 2 2 2 2 2 2 3 2 2 2 3 2 2 1 1 3 2 2 2 2 2 16 13 4 3 1 12 10 3 5 10 6 2 4 2 3 8 12 3 9 3 1 1 1 1 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 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 7 10 9 25 33 25 17 17 12 5 15 100 5 1 2 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 75 75 dd 1H J 14 80 | 74 74 m 4H | 74 73 m 5H | 73 72 m 3H | 72 72 s 1H | 72 71 dd 1H J 11 79 | 68 68 s 1H | 67 66 t 1H J 9 | 63 63 d 1H J 9 | 50 50 s 1H | 45 44 t 2H J 42 | 31 31 td 2H J 8 42 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12 | ir: 8 9 9 14 5 22 11 3 30 18 10 8 12 8 4 20 19 5 3 5 6 9 5 4 4 3 2 3 5 3 2 2 7 5 11 2 10 7 8 4 7 13 14 5 4 10 20 12 9 5 4 24 55 13 5 6 3 3 2 2 2 2 3 2 4 5 2 2 1 3 3 4 10 6 6 2 9 10 5 2 2 12 4 1 3 1 2 2 14 51 100 5 3 3 3 28 76 14 22 11 2 1 2 5 12 4 5 1 1 2 4 27 15 2 1 20 1 4 4 3 1 3 10 4 1 2 2 1 2 4 3 2 2 1 1 6 15 2 3 3 7 8 2 6 12 87 36 27 2 4 10 9 19 10 6 0 2 4 9 1 2 2 1 0 1 2 2 2 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 3 2 2 2 2 2 1 3 6 4 2 7 40 25 11 7 4 3 9 57 8 3 3 1 1 2 2 2 2 2 2 2 2 3 15 65 25 7 8 4 2 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 93 93 s 1H | 81 81 m 1H | 78 77 m 1H | 76 76 m 2H | 76 75 ddd 1H J 13 69 80 | 75 75 d 1H J 68 | 47 46 hept 1H J 33 | 24 24 q 2H J 72 | 12 11 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(CN(CC(O)c2ccc(Cl)cc2)C(=O)c2cccc3cc[nH]c23)cc1 | ir: 20 18 4 6 5 6 2 7 4 5 2 7 4 8 10 6 10 4 7 9 5 4 7 17 14 17 8 2 2 2 2 2 4 15 4 5 4 6 23 19 24 9 2 14 4 5 12 9 30 8 7 4 13 26 63 5 8 4 5 6 3 0 8 2 2 1 2 2 5 5 4 4 4 1 2 4 2 2 2 4 4 4 4 4 5 5 19 7 12 10 36 54 9 11 11 5 5 4 8 38 7 4 4 3 2 3 5 2 3 5 4 3 4 8 3 3 3 3 5 6 3 9 34 14 8 8 5 8 9 9 7 4 6 5 8 12 2 6 3 6 5 9 12 5 2 4 10 100 5 17 9 4 11 4 17 6 3 2 3 15 7 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 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 3 2 3 2 2 2 2 2 3 2 2 3 4 6 2 9 11 23 61 47 43 13 29 6 6 9 46 13 2 4 3 1 1 2 2 2 1 2 2 1 2 2 4 13 14 6 6 5 5 5 3 1 2 2 2 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; 1HNMR: 78 77 dd 1H J 12 80 | 77 76 dt 1H J 13 78 | 75 75 t 1H J 78 | 74 73 m 4H | 73 72 m 5H | 72 72 q 1H J 10 | 68 68 dt 1H J 7 37 | 51 50 m 1H | 46 45 dt 1H J 9 126 | 45 44 dt 1H J 9 126 | 40 40 m 2H | 38 37 dd 1H J 49 125 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](C)Oc1ccc(F)c2[nH]c(=O)c(Cc3ccc(Cl)cc3Cl)c(C)c12 | ir: 16 8 6 7 9 6 7 4 6 13 6 11 12 12 7 10 11 28 7 6 10 4 5 6 11 20 7 14 19 16 38 12 8 7 7 7 7 14 76 30 14 4 9 11 26 63 19 15 19 41 12 10 27 22 64 28 23 9 9 7 5 5 7 8 5 6 23 26 10 15 10 12 9 7 11 13 6 5 6 12 22 8 6 5 5 3 11 7 6 4 6 5 19 33 9 15 11 11 7 24 21 7 7 5 4 6 13 6 5 5 8 6 4 8 8 16 13 9 12 16 5 9 16 30 16 9 8 13 6 7 8 5 3 9 6 4 4 7 8 4 18 20 15 15 94 15 12 11 24 39 54 59 100 23 7 4 4 5 4 10 38 42 38 0 5 5 4 3 3 5 4 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 3 4 3 3 4 4 3 3 4 4 3 2 4 4 3 3 4 4 2 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 4 3 3 5 3 3 3 4 3 3 3 4 3 3 4 5 3 3 4 4 3 3 4 4 3 2 4 4 3 3 4 4 2 3 4 4 3 3 4 4 3 6 8 4 4 5 5 6 6 6 8 9 4 9 25 45 34 43 100 49 20 7 12 7 6 6 5 7 3 4 4 3 3 4 4 4 6 8 8 5 13 19 67 63 24 17 22 20 9 6 4 3 4 4 4 3 4 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 95 95 d 1H J 46 | 74 73 d 1H J 19 | 72 71 m 3H | 70 69 dd 1H J 48 90 | 50 49 q 1H J 63 | 39 39 d 2H J 9 | 38 37 s 2H | 26 26 s 2H | 15 15 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC[C@@]1(C(=O)OC)CO[C@H](C(C)(C)C)N1C=O | ir: 21 10 9 16 15 8 9 5 16 10 12 14 4 2 4 2 3 3 10 8 5 10 7 2 3 3 3 2 3 9 3 1 2 4 5 6 4 5 5 3 14 12 4 1 2 4 3 1 1 4 2 0 2 4 6 4 6 6 6 9 11 5 10 16 10 3 2 1 3 5 4 12 13 7 9 5 9 5 6 10 17 52 24 4 5 5 8 24 7 4 5 5 3 5 1 3 4 4 3 6 3 4 3 5 5 5 13 10 61 40 14 11 11 10 10 10 20 9 18 32 31 15 14 13 14 11 9 6 6 4 7 10 6 2 1 4 3 3 4 5 6 3 4 7 31 100 24 5 5 1 1 2 2 0 1 4 9 28 30 14 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 4 4 4 6 5 3 7 3 3 5 4 6 20 27 21 33 7 1 3 4 2 1 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 81 80 d 1H J 16 | 49 49 tq 1H J 16 31 | 40 39 dd 1H J 18 102 | 38 38 d 1H J 102 | 37 37 s 2H | 21 20 dt 1H J 81 130 | 18 17 dt 1H J 80 130 | 16 15 dtt 1H J 67 81 136 | 14 13 m 3H | 10 10 d 9H J 14 | 9 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)COC(=O)OCI | ir: 9 18 4 4 7 2 5 4 5 3 4 2 2 4 1 1 1 0 0 1 1 2 2 2 2 3 9 3 2 1 1 1 0 5 1 0 0 1 4 1 1 1 1 2 0 1 1 1 3 9 2 1 1 0 0 0 0 1 1 1 1 4 9 7 1 0 1 1 0 0 1 1 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 2 1 1 0 1 8 1 0 1 2 3 1 1 0 2 2 2 22 8 2 4 2 24 22 4 5 1 3 4 4 4 5 5 4 5 2 1 1 0 0 1 1 0 0 2 1 1 7 11 100 10 3 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 1 2 5 1 1 1 6 3 1 1 1 1 2 5 10 22 7 2 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 0 0 0 0 0 0 0 0 0 0; 1HNMR: 54 54 s 2H | 48 47 s 2H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(OCC)c1cc(C)c(C(=O)OC)s1 | ir: 3 2 4 2 1 2 2 5 15 33 3 8 0 2 1 0 0 1 2 2 0 5 2 2 4 19 7 1 0 1 1 0 0 1 1 0 2 1 1 0 0 2 2 1 2 2 1 0 1 1 1 1 2 1 1 0 1 1 5 1 1 3 4 3 2 4 2 2 7 4 3 3 12 8 40 36 11 6 5 4 4 1 1 1 1 1 0 1 2 2 2 1 1 1 0 2 1 1 0 1 1 1 1 2 3 2 25 7 2 2 3 2 4 6 7 3 2 6 4 4 4 9 19 6 6 2 1 2 7 4 3 4 5 2 1 3 4 70 5 4 1 0 0 1 1 0 0 1 1 0 1 3 100 1 1 3 4 2 1 1 1 0 0 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 3 4 2 1 1 1 1 1 3 2 1 1 3 2 7 20 5 2 3 9 17 6 4 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 71 71 d 1H J 8 | 55 54 s 1H | 38 38 s 2H | 37 36 dq 2H J 61 112 | 36 35 dq 2H J 61 113 | 25 24 s 3H | 13 12 t 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1 | ir: 6 4 10 6 5 1 3 4 5 8 22 14 16 4 1 4 4 3 1 2 2 2 4 8 3 6 5 6 3 4 10 30 21 19 16 7 16 19 13 17 27 8 3 5 3 5 6 5 3 2 2 3 2 1 2 2 2 1 1 2 1 4 5 3 2 2 4 7 2 5 2 2 1 2 2 3 1 2 4 2 2 1 1 1 1 3 13 50 6 12 3 1 1 1 4 4 7 9 6 12 3 1 3 2 2 2 3 2 4 4 6 13 13 12 6 34 12 3 14 8 21 23 5 9 3 2 6 13 8 12 10 10 5 7 2 38 0 4 3 2 3 3 5 36 31 100 60 23 5 40 11 2 3 3 2 1 1 2 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 4 3 1 1 3 4 3 4 3 5 4 12 15 30 13 8 22 16 12 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 3 2 9 23 33 10 4 4 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 73 73 m 2H | 73 72 m 1H | 72 71 dq 2H J 10 71 | 48 48 d 1H J 85 | 44 43 dd 1H J 43 118 | 42 40 m 2H | 30 30 ddt 1H J 9 71 141 | 28 27 ddt 1H J 8 71 141 | 14 14 s 8H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CCN1CCc2[nH]cc(C)c2C1=O)C(=O)OC(C)(C)C | ir: 2 4 8 4 4 2 1 1 2 2 7 2 5 4 3 2 2 10 22 7 3 3 1 1 1 3 2 5 1 1 1 2 2 2 2 1 1 1 2 1 3 2 19 19 4 8 3 11 13 1 1 2 1 1 1 1 1 1 4 3 1 2 2 2 2 1 1 1 1 4 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 6 4 1 1 1 1 1 1 1 1 1 1 1 3 9 9 3 3 2 9 6 7 2 1 1 2 2 2 2 3 3 2 2 3 5 10 3 5 9 6 5 3 3 6 8 9 7 3 1 2 1 1 3 6 10 1 2 2 0 1 2 2 1 2 7 6 100 16 1 1 1 2 2 41 3 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 2 3 1 1 2 2 1 1 2 2 2 1 3 15 12 3 2 1 2 1 17 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 9 7 8 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; 1HNMR: 97 97 d 1H J 77 | 66 65 m 1H | 38 37 m 2H | 37 36 t 2H J 63 | 35 35 t 2H J 62 | 34 33 q 2H J 75 | 29 29 dd 2H J 36 44 | 25 24 d 3H J 7 | 15 14 s 8H | 12 12 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)Sc1ccc2ccccc2n1 | ir: 2 2 3 1 1 1 1 3 2 1 1 1 2 2 1 1 0 0 0 0 0 0 0 2 0 0 5 1 1 1 1 1 23 2 0 2 1 1 0 1 1 2 22 4 5 4 2 65 22 1 2 6 21 77 6 3 1 0 4 3 1 0 5 1 0 0 0 1 2 4 2 1 1 0 4 2 1 1 1 1 5 2 6 8 4 2 6 14 0 0 1 1 1 2 1 1 1 0 1 1 0 0 1 2 14 7 2 3 1 1 2 1 4 5 7 7 5 10 7 5 9 4 4 1 0 1 1 1 1 2 3 47 14 4 3 20 42 32 13 3 1 2 2 0 21 3 3 17 100 4 1 2 1 2 27 8 4 1 1 1 1 1 1 0 0 7 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 1 1 0 0 1 1 1 1 1 1 1 1 3 1 2 1 2 2 4 4 11 23 13 22 15 19 83 9 1 0 2 2 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 72 | 79 78 m 2H | 78 77 td 1H J 12 79 | 75 75 td 1H J 13 79 | 74 73 d 1H J 71 | 27 26 q 2H J 71 | 12 11 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCc2[nH]c(-c3ccccc3)cc21 | ir: 6 3 2 2 4 7 2 7 5 5 2 2 3 2 3 3 3 1 1 3 8 1 0 2 2 1 1 5 5 3 11 12 5 3 5 6 6 3 2 41 75 100 8 10 41 12 14 10 27 5 3 4 4 2 2 9 2 0 2 2 1 0 2 3 1 1 5 9 7 7 2 3 3 2 6 6 22 2 4 3 1 1 2 2 1 1 3 5 1 1 2 3 3 4 3 2 2 5 35 11 2 2 2 2 0 1 3 1 1 1 4 3 5 12 7 6 3 8 6 9 2 5 4 20 4 9 5 5 4 3 3 3 1 3 4 5 28 8 4 1 2 7 22 51 3 5 2 2 2 3 15 20 61 25 4 1 28 3 2 1 1 2 2 1 2 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 3 5 6 3 2 3 2 2 3 14 34 12 8 23 52 13 18 11 5 0 3 3 2 1 2 3 1 0 2 3 1 1 3 7 6 6 10 10 14 45 46 10 7 2 5 3 2 4 3 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 92 92 s 1H | 77 76 m 2H | 74 74 m 1H | 74 73 m 2H | 69 69 s 1H | 29 28 m 2H | 27 27 m 2H | 21 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(CCCN(C)C)CC3)cc1 | ir: 5 9 7 4 3 2 4 6 5 6 6 6 4 4 9 4 2 3 2 1 6 16 3 3 4 2 5 3 3 1 1 1 1 1 2 4 2 1 1 2 7 3 3 11 17 11 19 6 9 4 2 3 6 7 22 57 11 3 12 6 11 5 6 12 12 2 4 13 5 18 4 3 2 2 2 2 3 7 7 3 2 1 4 9 9 2 14 25 6 2 2 7 18 16 9 4 8 11 21 32 12 9 1 1 1 2 4 2 2 2 1 3 4 9 6 9 5 12 6 7 5 4 2 5 9 12 5 3 1 2 2 3 1 2 2 3 5 3 17 5 2 3 28 4 1 2 3 0 10 62 35 9 14 4 1 4 2 1 20 1 1 0 1 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 3 3 5 22 17 15 100 36 8 8 6 2 1 2 3 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 m 2H | 72 71 m 2H | 38 38 m 5H | 34 33 t 2H J 59 | 31 31 dt 1H J 47 159 | 29 28 dt 1H J 47 161 | 27 26 t 2H J 65 | 23 23 s 5H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(C(=O)O)c(Cl)c1 | ir: 2 6 8 5 2 6 7 5 1 4 7 3 2 5 6 5 4 10 7 22 11 21 15 3 2 5 4 2 3 7 5 2 2 5 4 2 6 3 3 1 2 4 3 0 2 4 3 0 2 4 2 0 3 6 6 2 3 5 2 0 2 4 2 0 2 4 2 1 3 5 2 1 3 9 4 2 5 18 13 9 8 8 2 2 5 4 1 1 3 3 1 1 5 4 2 2 4 3 0 1 4 3 0 2 12 4 10 2 4 2 0 2 4 2 0 2 4 2 0 4 8 4 5 3 4 2 0 4 4 3 1 3 5 2 3 4 4 1 1 3 3 1 1 3 3 1 3 6 5 3 3 4 7 1 15 46 7 40 5 5 3 3 3 7 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 3 1 1 3 3 1 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 4 3 1 3 4 4 5 4 5 4 2 6 4 2 1 2 3 2 6 7 11 4 1 3 3 1 1 5 6 7 6 3 3 2 2 2 2 3 5 17 100 87 30 8 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 0 2 4 2 1 2 3 2 2 3 4 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 77 77 d 1H J 83 | 71 70 d 1H J 22 | 66 66 dd 1H J 22 84 | 44 43 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCN1CCCC(F)(F)CC1 | ir: 10 11 1 2 8 2 6 7 6 3 1 2 1 1 1 3 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 2 1 3 1 2 2 2 2 6 8 10 13 8 3 3 4 7 19 19 34 45 23 20 25 4 7 12 14 7 11 12 6 11 13 11 7 12 15 20 64 68 26 7 6 5 2 16 37 38 22 20 2 3 9 12 11 1 3 5 3 1 2 5 4 3 3 4 9 8 7 18 12 8 6 2 1 2 1 3 16 8 4 10 7 6 5 7 9 13 12 18 8 12 6 5 7 17 34 41 74 60 36 30 15 14 6 2 4 2 3 1 1 1 1 1 1 1 1 0 0 2 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 6 4 6 2 2 2 5 2 4 14 16 11 2 1 1 1 1 0 2 2 2 1 2 4 5 3 8 51 100 34 17 4 10 10 6 20 97 9 1 1 2 1 1 0 1 1 0 0 1 1 1 1 1 0 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 28 26 m 9H | 21 19 m 4H | 17 16 m 2H | 15 14 t 2H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccn2cc(Br)cc2c1 | ir: 8 8 2 7 10 6 3 4 8 3 6 7 6 3 5 12 8 3 2 7 5 4 14 30 5 2 6 6 7 2 4 11 100 14 4 5 7 3 3 5 4 2 3 5 4 1 3 5 4 1 4 7 4 13 19 8 5 0 3 7 4 1 4 15 5 20 33 9 3 6 5 7 11 7 11 6 8 3 6 8 4 4 6 5 2 2 5 5 2 2 15 24 6 30 26 5 2 5 7 43 23 3 6 4 1 3 6 4 1 11 15 4 3 7 10 5 4 14 11 5 3 8 20 3 2 7 26 13 5 12 8 2 1 4 6 6 15 6 6 5 31 16 7 2 4 32 36 13 9 6 5 4 5 9 31 7 10 9 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 3 4 5 4 2 3 5 4 2 3 6 5 3 5 11 10 2 4 10 17 30 58 20 26 8 4 6 3 4 5 5 3 2 4 4 2 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 5 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1; 1HNMR: 93 92 d 1H J 68 | 82 81 m 1H | 76 76 dd 1H J 14 69 | 72 72 d 1H J 18 | 66 66 d 1H J 18 | 44 44 q 2H J 71 | 14 14 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(O)c(CN2CCCCC2)c(O)c2c(=O)cc(-c3ccccc3)oc12 | ir: 1 1 1 1 2 2 1 2 1 4 4 10 10 8 5 2 2 1 1 2 3 3 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 3 3 8 4 7 4 1 2 5 9 2 2 3 3 2 1 1 1 1 1 2 3 1 1 1 2 2 2 3 1 2 3 1 2 6 3 2 1 1 1 1 1 1 6 2 4 2 1 3 9 15 1 2 1 1 1 1 1 2 3 11 7 4 3 2 2 2 1 1 1 1 1 2 1 2 3 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 4 2 4 1 1 1 1 1 1 2 1 1 0 2 1 1 7 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 9 3 1 5 11 6 12 6 5 2 1 6 100 55 6 2 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 82 82 s 1H | 79 79 m 2H | 76 75 m 3H | 66 66 s 1H | 40 40 s 2H | 39 39 s 3H | 27 26 m 4H | 16 15 m 5H | 15 14 dddd 2H J 10 48 59 106 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Oc1ccc(N2CCC3(CCC(O)CC3)C2=O)cc1)C(F)(F)F | ir: 4 4 7 5 6 4 5 4 1 4 2 5 2 3 4 5 3 4 2 1 2 2 6 2 2 5 4 1 1 6 5 20 14 21 4 2 2 2 2 2 3 1 2 3 3 1 2 1 2 1 4 4 12 20 36 9 7 4 3 4 9 4 3 4 5 3 6 6 4 14 4 4 5 4 11 5 9 21 5 5 4 4 6 14 8 11 11 29 28 23 9 10 4 12 6 10 5 4 14 4 5 5 11 12 14 4 3 2 4 3 6 13 9 5 4 2 10 10 1 6 5 6 10 8 7 9 1 7 9 5 3 1 1 1 0 4 3 1 1 1 1 1 1 1 2 2 5 7 33 100 32 6 17 6 2 0 1 1 1 0 0 1 7 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 0 0 1 1 0 0 1 1 0 0 0 1 1 1 0 1 1 0 1 0 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 3 2 5 4 4 5 7 6 8 11 9 7 5 9 10 17 33 22 31 63 27 17 11 3 9 19 32 89 32 18 5 4 4 2 3 5 1 4 2 2 4 2 3 2 8 3 3 6 5 2 2 3 2 4 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2H | 70 69 m 2H | 48 47 qq 1H J 53 81 | 38 37 pd 1H J 43 53 | 37 37 m 2H | 30 30 d 1H J 44 | 20 19 m 4H | 19 18 dddd 2H J 52 68 95 139 | 18 17 ddd 2H J 68 95 134 | 16 15 dddd 2H J 53 69 93 139 | 13 13 dq 3H J 36 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)cc(Br)c12 | ir: 0 1 0 1 1 1 1 1 2 4 1 3 4 2 2 1 12 2 1 4 10 35 13 13 24 8 15 1 4 1 1 0 1 1 1 6 0 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 13 1 1 1 0 0 1 1 2 0 5 6 7 36 1 2 2 1 0 3 3 4 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 5 1 5 1 10 2 2 1 3 5 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 0 0 1 1 1 1 7 5 2 10 2 2 1 1 1 1 2 1 1 0 1 5 1 1 0 0 1 4 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 1 1 1 1 1 1 1 1 0 0 1 2 1 1 5 2 3 2 1 1 1 1 1 2 21 100 11 0 2 2 0 0 1 1 0 1 1 1 1 1 2 5 8 7 3 2 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 d 1H J 22 | 76 76 d 1H J 22 | 40 39 t 3H J 90 | 28 27 t 3H J 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCC(C)(C)C(=O)O | ir: 0 1 0 0 1 0 0 1 1 2 3 10 13 3 7 4 4 2 6 16 18 30 74 23 6 10 6 2 2 1 1 1 2 3 2 0 1 1 2 3 2 1 1 1 1 1 2 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 2 1 2 1 1 1 0 1 1 2 2 5 6 10 44 54 6 7 8 2 2 7 1 1 1 3 3 1 1 1 1 0 1 1 1 0 1 1 1 1 1 5 3 2 1 1 1 1 1 2 2 3 4 8 8 3 3 11 3 1 2 2 1 1 1 2 1 4 2 1 1 0 1 1 1 0 1 1 1 4 3 34 6 2 1 2 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 2 2 1 2 2 3 2 2 1 1 2 3 3 9 16 2 1 1 1 1 1 0 1 1 2 1 46 100 58 5 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 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; 1HNMR: 17 16 t 2H J 78 | 14 14 dq 2H J 71 82 | 13 12 m 15H | 12 12 s 5H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(Cc1ccc(C#N)cc1)C(=O)OC(C)(C)C | ir: 1 6 17 5 1 3 7 8 13 8 15 12 11 29 3 3 2 0 5 4 8 2 3 2 25 5 2 2 2 6 2 3 9 28 13 4 1 4 3 3 2 1 3 3 2 2 1 2 4 1 2 1 3 11 12 7 7 50 43 9 2 3 6 1 1 0 2 1 1 20 1 4 4 2 1 5 1 1 1 1 1 2 3 1 3 10 1 1 1 1 1 1 1 3 4 4 31 4 2 3 4 2 2 5 2 1 3 6 3 1 2 1 1 1 2 1 2 5 14 11 21 18 55 51 36 6 6 6 8 11 7 8 3 8 5 12 4 8 4 4 2 1 1 2 4 7 42 17 6 6 16 100 12 6 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 0 1 2 1 2 3 2 1 1 3 2 3 3 4 5 6 17 23 9 15 78 18 6 12 3 3 5 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 74 73 dt 2H J 9 85 | 43 43 d 2H J 9 | 40 39 dt 1H J 67 135 | 15 14 s 8H | 13 12 d 7H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(O)COc1ccc2cc(S(N)(=O)=O)oc2c1 | ir: 5 13 15 13 2 1 4 4 3 5 5 5 23 15 0 2 3 1 0 3 6 5 2 2 1 1 1 1 1 1 0 1 1 0 4 3 1 1 1 2 1 1 1 4 5 0 1 3 3 1 2 2 4 5 11 24 2 4 2 2 1 0 2 13 26 14 13 9 7 5 3 4 2 3 13 8 10 8 7 18 15 14 33 35 68 95 100 62 32 17 5 2 8 8 13 5 5 4 3 6 7 14 8 5 3 3 3 3 2 2 2 2 3 6 7 8 11 30 92 24 22 9 17 3 2 3 2 1 1 1 1 1 1 0 1 1 0 1 1 1 1 3 2 4 3 2 1 1 2 2 1 2 6 4 7 2 1 0 1 0 1 1 20 11 1 1 1 1 0 0 0 1 0 0 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 1 1 1 1 2 0 1 1 0 1 1 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 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 2 2 3 3 2 6 5 3 9 17 31 23 3 0 3 2 4 28 10 1 1 1 2 1 1 1 3 17 95 43 5 6 6 77 72 14 3 2 3 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 dd 1H J 22 82 | 76 76 s 2H | 74 74 d 1H J 25 | 72 71 d 1H J 22 | 69 68 dd 1H J 21 81 | 42 41 m 1H | 40 39 m 2H | 36 36 m 1H | 34 33 dd 1H J 53 115 | 34 34 s 3H | 33 32 d 1H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)cc(CN)c1 | ir: 1 1 0 1 1 1 0 1 1 1 1 3 1 1 1 1 1 1 1 1 2 2 3 3 1 1 1 1 1 2 6 3 1 1 1 1 2 1 1 3 2 4 4 9 6 13 16 71 69 2 2 5 5 1 2 6 3 1 5 4 19 9 4 13 7 6 9 35 13 17 21 89 47 22 7 14 7 4 4 4 12 5 3 2 2 2 2 1 2 2 2 4 17 46 31 6 3 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 4 4 17 8 6 5 14 16 7 19 40 25 32 26 47 93 22 8 7 8 5 3 9 3 2 2 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 6 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 1 2 2 2 2 2 4 5 3 6 33 35 6 11 3 8 5 7 9 4 8 6 11 7 14 11 37 78 25 14 18 13 16 0 80 100 3 4 7 5 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 70 69 dt 2H J 9 19 | 68 68 m 1H | 40 39 tt 2H J 9 62 | 30 30 t 2H J 62 | 23 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#C[C@]1(COC(C)=O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OS(C)(=O)=O | ir: 1 2 4 4 3 6 6 2 3 3 3 3 3 1 3 2 1 1 1 2 7 1 1 1 2 3 2 2 6 9 12 2 2 4 13 4 2 1 2 1 1 1 1 1 1 1 1 2 1 3 4 5 9 21 100 21 5 5 12 4 3 3 3 3 3 3 6 3 6 11 8 52 15 13 11 9 6 4 2 3 1 1 10 2 1 1 4 13 16 5 2 2 1 1 1 1 1 2 3 3 9 28 12 6 9 4 3 1 2 3 4 1 5 4 6 2 4 5 6 3 5 7 11 14 17 7 2 2 0 3 1 1 1 3 2 5 7 7 2 1 2 1 2 1 41 3 1 1 1 1 1 68 15 4 7 11 46 11 3 1 3 1 1 5 20 88 17 1 1 1 1 0 0 1 0 0 2 2 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 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 1 1 1 3 1 1 1 1 2 2 3 2 1 4 3 4 14 16 12 7 5 4 1 2 6 8 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 3 3 30 21 3 2 2 1 2 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0; 1HNMR: 100 99 s 1H | 75 74 p 1H J 16 | 64 63 ddt 1H J 16 46 64 | 52 51 ddd 1H J 13 51 66 | 47 46 d 1H J 121 | 44 44 d 1H J 119 | 31 30 s 3H | 28 28 dt 1H J 49 124 | 28 28 s 1H | 25 24 dt 1H J 67 125 | 21 20 s 3H | 19 18 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON(C)C(=O)c1cnc2ccc(Cl)cc2c1Cl | ir: 0 2 2 2 3 8 1 1 1 2 6 1 1 3 2 1 1 2 4 3 2 2 1 1 1 3 2 0 1 3 1 1 1 1 4 8 4 1 1 3 2 1 1 1 1 1 1 2 2 2 5 0 2 4 7 36 16 6 1 1 1 4 1 1 1 2 1 4 6 3 1 1 1 3 1 0 1 2 2 1 1 1 1 0 1 1 0 1 2 11 2 1 1 5 15 4 2 2 1 1 1 1 4 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 2 1 3 2 1 1 1 1 6 6 3 3 2 1 1 1 1 1 1 1 1 1 9 1 1 1 1 2 6 29 20 25 27 2 2 1 6 37 3 2 18 2 1 1 1 1 1 100 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 10 10 33 4 6 2 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 90 90 s 1H | 82 82 d 1H J 27 | 80 80 d 1H J 84 | 77 76 dd 1H J 25 83 | 36 35 s 3H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(CS(=O)c2cccc[n+]2[O-])c(C)c1 | ir: 5 2 8 11 1 2 3 1 1 2 4 2 2 3 4 2 4 2 3 1 1 3 4 3 3 5 4 4 76 8 2 3 3 2 2 1 1 1 1 1 1 4 3 0 1 2 3 1 3 4 5 0 1 2 1 0 1 2 1 1 10 7 4 2 2 3 26 10 10 13 12 2 3 8 8 5 2 2 1 10 1 2 1 2 3 2 1 1 2 2 1 1 2 3 3 10 17 7 1 1 3 2 0 2 5 45 12 6 8 7 4 3 2 1 1 2 3 3 2 3 4 1 1 2 3 2 3 4 5 7 10 2 4 3 2 2 2 2 3 10 35 8 1 4 2 19 5 22 9 1 1 2 1 1 3 3 3 1 1 26 6 15 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 1 2 2 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 0 1 1 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 1 2 2 2 11 6 3 3 4 4 7 9 14 15 66 100 35 14 5 2 3 3 2 1 3 5 1 0 1 2 1 1 2 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 68 68 s 2H | 47 47 s 2H | 45 44 dd 1H J 14 55 | 39 38 dd 1H J 15 49 | 31 31 td 1H J 15 51 | 29 28 td 1H J 16 50 | 22 22 s 3H | 22 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCNC(=O)C(CC1CCCCC1)C(=O)Nc1ccccc1 | ir: 1 2 2 2 2 3 1 4 4 3 2 2 1 2 1 6 1 1 1 1 1 1 2 3 5 6 8 19 16 11 18 12 7 12 6 4 6 7 24 10 23 19 26 68 16 8 8 8 5 0 1 2 2 1 3 6 4 5 4 2 1 1 1 1 2 1 5 5 5 3 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 0 1 1 0 0 1 3 12 3 0 1 2 2 0 1 1 4 2 6 20 7 5 4 4 4 3 5 3 3 4 4 3 7 5 2 7 10 7 7 2 4 5 3 2 2 1 2 4 9 8 10 9 4 2 2 4 5 4 12 15 53 30 87 100 22 5 9 4 5 4 4 1 1 1 0 6 3 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 2 1 2 3 2 2 3 4 6 2 4 7 8 12 7 19 10 5 3 3 2 1 2 1 1 1 1 1 1 1 1 2 2 3 2 9 14 22 29 16 25 21 5 3 2 2 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 97 s 1H | 77 77 t 1H J 38 | 76 75 m 2H | 75 74 m 2H | 72 71 tt 1H J 11 69 | 41 40 m 2H | 34 34 t 1H J 76 | 20 19 dt 1H J 79 148 | 19 17 tp 1H J 62 81 | 17 16 dt 1H J 79 148 | 16 12 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cnc(C2CCC3(CC2)OCCO3)s1 | ir: 1 2 3 2 1 4 3 2 13 5 4 10 16 5 4 10 18 7 11 44 100 27 21 28 11 13 4 3 2 2 2 0 2 3 3 1 1 1 1 0 0 1 1 1 1 2 2 2 1 1 1 0 1 1 1 1 2 1 2 1 3 11 10 6 2 4 2 1 2 3 4 3 3 3 6 27 14 13 6 6 5 4 4 6 10 8 6 4 5 5 1 4 2 1 2 2 1 2 3 1 1 1 1 1 2 3 2 5 3 5 15 9 6 6 8 4 6 4 2 3 11 16 14 4 7 4 5 3 3 2 2 2 1 4 2 5 4 2 1 1 2 2 3 6 5 55 88 9 5 4 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 3 2 2 2 1 1 2 2 2 3 7 3 3 2 1 1 1 1 1 1 1 4 38 62 16 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 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; 1HNMR: 84 83 s 1H | 39 39 s 3H | 33 32 p 1H J 51 | 22 21 dddd 2H J 51 75 99 148 | 21 20 ddd 2H J 76 100 145 | 20 19 ddd 2H J 75 100 145 | 18 17 dddd 2H J 51 74 99 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNC(=O)C1Oc2ccc(Cl)cc2C(C2CCCCC2)(C2CCCCC2)O1 | ir: 4 2 2 1 2 2 2 2 2 1 1 1 1 7 1 1 1 2 0 1 1 0 1 3 2 2 1 3 3 7 4 3 3 4 3 6 17 16 35 80 16 15 12 9 5 3 3 4 6 6 6 15 8 8 57 4 4 11 5 12 17 22 100 56 8 16 17 20 19 17 13 8 5 3 4 4 1 6 6 4 2 1 5 7 34 35 11 1 5 9 2 3 2 1 1 3 2 3 4 5 2 8 5 4 2 2 4 4 2 2 9 22 27 10 5 10 6 5 6 2 8 9 5 4 7 4 2 2 2 2 3 3 17 75 44 31 6 4 1 2 2 2 6 10 4 3 2 23 8 32 19 5 4 6 2 2 2 0 1 1 1 1 0 1 0 0 0 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 1 1 1 1 1 1 1 1 1 2 0 3 6 5 4 2 4 4 5 4 13 19 8 8 68 22 10 4 2 2 2 1 1 1 1 2 1 3 2 39 33 3 3 3 6 6 16 66 36 32 34 2 2 2 2 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 d 1H J 21 | 73 72 dd 1H J 22 82 | 70 69 d 1H J 82 | 66 65 t 1H J 41 | 57 56 s 1H | 48 47 d 2H J 40 | 22 21 p 2H J 65 | 18 17 m 4H | 17 16 m 1H | 16 16 m 3H | 16 15 m 1H | 15 14 m 6H | 15 14 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(Nc2cn3nc(Nc4cccc(F)c4)nc3cn2)c1 | ir: 1 2 3 9 2 2 1 6 12 4 4 2 4 2 2 2 2 1 1 2 2 2 2 2 2 1 2 3 4 3 4 1 1 1 1 2 2 3 1 1 1 1 1 1 1 3 5 22 18 0 3 2 1 0 1 2 1 0 2 1 1 1 1 1 2 2 4 12 6 12 2 2 15 4 5 2 2 1 2 3 4 5 4 1 1 1 1 1 1 1 1 2 4 3 2 1 1 1 2 2 10 5 2 3 7 6 1 1 1 11 7 1 1 1 1 2 1 1 3 2 4 2 5 4 2 2 3 2 2 1 1 1 1 1 1 1 1 1 1 3 8 16 3 3 7 2 2 1 1 1 2 3 20 13 2 16 10 2 2 2 2 1 8 5 16 3 1 0 1 9 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 7 18 32 100 32 10 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 3 4 12 14 40 3 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; 1HNMR: 95 95 s 1H | 92 92 s 1H | 90 90 s 1H | 78 77 dt 1H J 22 121 | 77 77 s 1H | 75 74 ddd 1H J 12 22 75 | 74 73 td 1H J 50 76 | 72 72 t 1H J 79 | 71 70 ddd 1H J 12 21 81 | 67 66 m 2H | 65 65 ddd 1H J 12 22 79 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(NS(=O)(=O)c2ccccc2)Cc2cc(-c3ccccc3)cnc2N1Cc1ccccc1 | ir: 5 4 3 2 3 3 3 3 7 10 9 5 6 5 3 2 2 3 4 5 3 3 8 10 3 3 3 4 4 9 30 11 8 6 4 3 13 9 24 8 26 67 7 2 6 10 16 5 4 2 3 3 3 16 8 4 5 17 10 4 2 1 5 5 5 16 9 7 13 16 5 3 4 11 3 5 5 8 9 3 3 3 2 3 26 15 30 4 3 8 4 3 3 3 3 2 2 5 8 4 4 4 5 14 5 6 4 8 17 57 7 10 11 4 5 8 19 15 7 5 9 4 3 4 4 3 1 9 4 4 2 3 5 5 14 17 18 4 3 3 3 3 5 14 6 4 3 8 42 0 100 3 4 6 32 3 2 4 3 2 2 2 2 6 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 2 3 3 5 3 3 6 13 21 54 22 6 5 4 3 2 3 4 3 3 2 2 2 2 2 2 2 2 2 8 16 25 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 83 d 1H J 18 | 80 79 tt 1H J 13 73 | 78 77 m 2H | 76 75 m 3H | 75 74 m 4H | 74 73 ddt 1H J 15 68 80 | 73 72 m 5H | 69 68 d 1H J 102 | 53 52 m 2H | 45 44 dt 1H J 80 102 | 34 33 ddd 1H J 7 79 152 | 31 30 ddd 1H J 9 80 154 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CC3CCOCC3)cc2)cc1 | ir: 3 3 2 2 4 9 5 12 3 3 7 5 4 3 11 14 6 8 4 1 1 2 1 1 1 1 3 3 1 2 1 1 1 3 2 1 1 1 1 2 3 5 6 3 4 2 1 1 1 2 2 3 6 5 28 1 3 3 3 1 2 2 1 6 16 6 4 3 2 11 4 2 2 4 3 4 4 2 2 2 2 2 5 20 100 9 4 8 11 6 6 3 3 2 2 1 2 2 5 15 3 5 5 6 4 4 2 4 4 4 2 3 5 2 4 6 6 3 3 5 9 5 13 17 6 3 4 2 2 2 1 2 2 1 3 4 2 1 1 1 1 2 5 7 24 34 1 6 3 2 4 3 9 2 2 1 1 0 1 2 1 1 1 1 4 0 1 1 1 0 1 1 1 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 1 1 1 0 1 1 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 1 1 1 1 1 2 1 2 2 2 3 3 11 4 2 1 2 4 2 5 16 14 26 46 17 5 2 4 2 1 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1; 1HNMR: 79 79 m 2H | 78 77 m 2H | 76 75 m 2H | 73 72 dt 2H J 9 82 | 37 37 ddd 2H J 30 58 110 | 35 34 ddd 2H J 29 57 110 | 33 32 d 2H J 90 | 29 28 m 4H | 28 27 m 1H | 28 27 m 1H | 26 26 m 1H | 23 21 tp 1H J 73 90 | 19 18 dddd 2H J 29 57 73 130 | 18 16 m 5H | 16 15 ddt 1H J 50 65 117 | 11 10 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(-c2csc(C=P(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1 | ir: 4 7 10 7 4 9 11 7 18 10 11 12 33 32 100 77 18 13 11 6 4 8 9 5 4 9 10 6 6 18 43 0 56 10 9 13 9 7 36 9 70 18 50 12 16 18 11 44 10 10 7 4 10 12 15 8 9 17 7 7 23 11 7 10 8 10 7 4 9 17 11 13 12 10 13 14 17 14 10 7 11 10 9 7 11 28 97 36 13 16 8 7 9 9 7 38 8 10 10 17 35 19 15 23 11 10 5 7 9 7 4 6 9 7 5 7 10 8 7 8 14 25 41 26 53 21 8 9 13 7 6 9 9 9 25 69 10 8 7 9 12 7 9 30 10 10 13 12 9 15 19 11 11 7 32 24 8 6 11 16 9 5 6 8 7 5 6 9 7 4 7 9 7 5 7 9 6 5 7 9 6 5 7 8 6 5 7 8 6 5 7 8 6 5 8 8 6 6 7 8 5 6 8 8 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 9 7 4 7 9 7 5 7 9 6 5 7 8 6 5 7 8 6 5 7 8 6 5 7 8 6 5 8 8 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 9 7 5 7 10 8 9 16 56 30 61 40 33 15 9 8 9 8 7 8 9 7 6 7 7 6 5 7 8 6 6 7 8 6 6 7 7 6 6 7 7 6 6 8 7 6 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 7 8 7 5 7 8 6 5 7 8 6 5 7 8 6 5 7 8 6 5 7 8 6 5 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 7 8; 1HNMR: 79 79 s 1H | 76 75 m 11H | 75 74 m 6H | 71 71 m 2H | 65 64 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCc2ccc(N)cc2CC1 | ir: 17 11 4 12 9 5 4 2 3 3 4 2 1 2 2 3 1 2 1 1 2 3 1 2 4 1 1 1 1 2 1 1 2 2 2 1 1 1 1 0 1 1 2 2 1 0 1 2 1 2 1 1 1 9 6 3 1 1 3 1 1 0 1 0 2 6 3 2 4 2 1 1 2 1 1 1 0 1 5 28 9 2 2 2 2 2 1 4 4 1 2 2 1 3 4 5 4 1 1 1 1 1 1 1 1 1 1 2 2 1 1 0 0 1 1 1 1 1 0 1 0 1 1 1 1 0 1 1 0 1 1 0 0 1 0 1 0 0 0 0 0 0 2 1 0 1 1 0 1 0 1 1 2 8 11 27 8 2 1 1 1 0 1 100 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 1 1 1 4 5 5 5 6 9 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 0 0 0 0 0 0 0 1 10 39 6 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 68 d 1H J 82 | 66 65 m 2H | 37 37 s 2H | 28 27 m 4H | 28 27 s 4H | 26 26 q 2H J 70 | 11 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ncnc(Cn2cc(C(=O)NCC3CC3)c3ncc(C)cc32)c1C | ir: 4 3 1 2 5 4 1 3 3 2 3 5 9 4 3 3 12 5 3 3 3 1 1 5 5 1 9 5 3 3 6 6 8 6 14 17 11 16 43 61 14 38 44 74 87 7 16 8 3 2 5 5 6 2 4 6 7 1 3 4 2 2 2 9 4 4 11 6 5 3 4 6 4 2 3 3 2 1 3 7 3 7 5 3 2 4 5 4 2 3 4 5 3 5 13 33 7 10 7 12 2 4 15 7 3 3 4 4 6 3 5 4 2 2 4 3 0 6 10 7 4 8 19 5 4 5 17 6 2 21 7 16 8 4 4 3 2 7 3 3 3 3 8 12 6 6 7 13 49 47 20 19 51 3 9 44 100 25 7 1 3 6 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 3 2 2 3 3 1 3 4 4 2 3 4 3 2 5 7 14 7 8 21 11 4 12 12 11 3 3 3 2 1 2 3 2 1 2 4 2 1 4 4 10 13 18 15 18 17 7 6 3 2 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1; 1HNMR: 84 84 q 1H J 10 | 83 83 s 1H | 82 81 d 1H J 9 | 79 79 t 1H J 53 | 77 76 m 1H | 54 54 d 2H J 7 | 40 39 s 3H | 32 32 dd 2H J 40 53 | 24 24 d 3H J 9 | 22 21 s 3H | 11 10 pt 1H J 39 57 | 5 4 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCn1c(CO)nn(Cc2ccc(C)cc2)c1=O | ir: 5 6 3 2 3 3 5 9 3 3 3 3 6 6 12 4 5 2 2 4 8 6 3 8 7 6 5 3 4 7 6 19 7 1 10 12 5 8 6 8 8 44 43 7 12 15 4 17 13 5 8 12 13 58 16 12 9 3 2 3 2 2 2 5 4 2 3 6 10 6 2 1 2 2 3 2 1 1 1 3 1 3 5 8 20 32 55 50 86 36 19 14 14 10 13 93 17 6 1 7 2 2 2 2 2 4 2 4 10 17 16 7 5 6 3 8 9 10 21 12 11 15 12 20 16 16 4 5 4 4 5 9 14 9 2 4 21 13 7 3 2 1 2 2 3 18 30 23 25 11 4 4 10 5 2 2 47 12 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 2 1 2 1 3 2 3 3 4 6 7 9 5 2 3 3 10 6 11 33 29 100 32 16 8 7 8 9 15 5 99 19 0 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 dt 2H J 10 79 | 72 71 m 2H | 52 52 d 2H J 10 | 45 44 d 2H J 60 | 37 36 t 2H J 61 | 32 32 t 1H J 60 | 24 23 d 2H J 11 | 16 15 m 2H | 13 12 m 9H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C1CCCN(CC2COc3ccccc3O2)C1 | ir: 18 9 2 1 1 2 0 1 3 1 0 1 1 1 2 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 0 4 1 1 3 2 7 4 5 21 53 5 2 1 1 3 3 1 1 2 3 7 2 5 0 5 1 1 0 1 2 1 1 1 0 4 11 3 7 3 2 14 50 6 1 1 1 12 20 4 5 4 5 17 3 2 1 1 4 1 1 0 1 1 1 1 3 3 3 3 1 4 3 1 2 2 2 2 2 3 2 2 1 1 2 2 2 1 1 0 1 3 1 1 1 1 2 1 1 1 1 1 2 3 31 11 5 2 5 35 4 13 2 0 2 3 100 10 1 0 1 1 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 2 2 2 1 5 8 5 52 23 11 9 2 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 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 m 2H | 72 71 m 1H | 69 68 m 5H | 47 46 p 1H J 46 | 44 43 dd 1H J 44 117 | 42 41 dd 1H J 44 117 | 38 38 s 2H | 33 32 dd 1H J 48 121 | 31 30 m 3H | 28 28 m 1H | 27 26 m 1H | 26 26 m 1H | 20 19 m 1H | 18 17 m 2H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(CCCCCc1ccccc1)N1CCc2occc2C1 | ir: 12 18 38 35 25 14 60 11 4 14 14 8 23 15 7 2 1 2 3 2 4 4 4 2 2 3 3 2 2 4 13 18 1 5 3 3 2 9 6 48 69 14 29 9 8 4 4 1 3 2 3 5 5 5 2 1 2 6 8 0 8 3 4 3 4 8 10 5 55 23 11 13 8 12 17 5 5 41 66 8 6 5 17 49 48 8 40 85 50 35 13 30 29 22 11 7 2 12 13 18 16 20 25 36 18 13 5 8 5 6 1 4 4 4 6 7 13 19 7 6 21 9 6 4 4 6 3 7 5 10 5 6 10 98 53 26 15 11 3 5 7 7 10 71 49 24 9 6 6 3 3 10 13 7 5 4 2 1 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 0 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 3 12 11 7 12 5 5 4 3 10 9 14 72 44 100 90 63 45 80 9 32 9 3 2 4 3 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 72 m 4H | 72 71 ddt 2H J 9 17 78 | 63 63 dt 1H J 8 18 | 41 41 d 2H J 10 | 35 34 m 2H | 32 31 t 2H J 97 | 29 28 m 2H | 26 26 tt 2H J 9 81 | 18 17 tt 2H J 81 96 | 16 15 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1ccc(N2CCN(c3ccncc3)CC2)cc1 | ir: 3 5 4 3 5 3 4 4 2 2 3 3 6 5 9 4 7 5 4 3 3 3 3 3 4 4 4 5 5 6 4 9 13 7 5 2 3 6 6 2 2 3 7 7 17 3 3 2 2 4 4 2 4 9 43 17 9 6 3 5 6 8 11 0 59 14 8 11 9 31 24 50 41 11 7 3 15 3 5 5 11 15 11 9 19 2 8 14 4 4 4 6 7 4 3 3 5 4 6 10 20 10 3 5 4 3 2 3 3 3 3 20 2 3 3 3 2 6 4 4 5 2 3 3 3 3 2 3 2 2 3 2 2 3 3 3 4 6 4 3 3 3 2 3 3 2 3 10 19 42 18 12 10 11 4 3 2 4 5 4 10 59 20 11 4 1 2 4 2 1 2 3 2 1 2 3 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 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 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 4 4 4 3 5 15 13 9 24 100 53 17 10 8 4 7 6 2 3 4 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 82 82 m 2H | 68 68 s 4H | 66 66 m 2H | 61 60 ddt 1H J 56 114 170 | 54 53 m 1H | 53 52 ddt 1H J 13 24 169 | 46 45 dt 2H J 13 55 | 33 32 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(C(=O)n1ccnc1)c1ccccc1Cl | ir: 7 6 6 8 10 5 2 2 5 3 1 4 5 2 1 3 3 2 1 2 2 2 1 3 3 1 2 3 4 3 2 6 9 20 30 26 29 13 16 11 17 18 77 66 9 4 2 5 3 2 4 3 2 1 2 4 5 5 2 4 3 8 6 2 2 1 4 4 5 5 5 4 2 4 11 4 4 1 4 4 2 12 8 5 11 9 6 8 8 3 4 4 2 7 10 14 27 28 6 6 9 15 29 11 6 5 8 7 5 19 7 10 9 7 6 10 25 10 27 15 1 14 9 4 2 4 8 4 1 3 3 2 3 3 3 6 48 36 6 3 1 3 6 8 23 10 5 34 11 4 2 1 1 3 3 0 1 2 4 1 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 4 7 5 6 4 5 5 7 3 4 8 6 5 13 20 14 25 19 79 59 100 44 26 10 1 3 4 2 2 2 3 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 82 82 t 1H J 17 | 77 77 dd 1H J 17 43 | 75 74 dd 1H J 14 74 | 74 73 m 2H | 72 72 dd 1H J 16 42 | 71 71 m 1H | 38 38 t 2H J 62 | 18 17 qt 2H J 62 77 | 11 10 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)c1ccc2c(c1)CCCCO2 | ir: 18 8 10 6 0 9 12 9 3 7 8 4 3 6 5 3 2 6 7 2 1 4 5 8 12 13 8 4 2 4 4 2 3 6 5 10 9 8 4 2 3 4 4 2 2 4 3 1 3 5 4 3 3 10 22 38 23 7 3 2 4 8 4 1 4 15 23 30 28 3 5 6 9 9 7 9 4 4 4 3 5 6 4 7 11 30 100 86 69 68 14 3 14 6 1 5 10 6 2 4 4 5 3 3 5 3 1 3 5 5 4 12 21 8 13 19 19 12 15 19 14 3 0 4 7 6 2 7 6 13 8 4 6 3 1 3 4 1 1 3 4 0 1 14 20 1 1 5 6 77 24 2 2 7 7 3 2 2 2 2 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 2 2 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 3 2 1 1 3 2 2 2 3 3 2 2 3 4 4 3 6 8 9 10 6 5 6 4 4 6 20 21 20 34 61 24 8 7 2 5 6 6 42 47 5 3 2 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 3 4 4 3 4 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 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 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3; 1HNMR: 72 71 dt 1H J 9 81 | 71 71 p 1H J 9 | 68 68 d 1H J 79 | 49 48 m 1H | 40 39 t 2H J 60 | 28 27 td 2H J 10 84 | 24 23 d 1H J 51 | 18 16 m 4H | 15 14 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(CCI)COC(C)(C)O1 | ir: 5 4 4 6 9 7 1 2 3 2 1 3 5 16 17 11 6 5 19 21 5 2 1 2 3 1 1 3 3 1 1 6 5 2 3 12 5 2 3 4 3 9 18 3 2 1 2 3 3 1 3 6 2 1 2 4 4 3 7 14 6 3 9 17 6 3 6 11 19 5 3 4 2 1 2 3 1 1 2 2 1 1 3 3 3 3 4 4 2 2 4 6 10 3 6 8 10 11 14 22 17 18 28 30 28 27 26 9 3 5 6 5 2 5 6 8 13 24 35 20 11 9 9 8 10 10 29 36 39 38 15 6 3 6 5 2 1 3 3 1 1 3 3 1 1 3 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 2 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 3 3 2 2 3 4 5 6 14 5 7 9 13 10 3 2 8 5 6 19 61 100 22 6 6 4 3 3 4 3 1 3 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0; 1HNMR: 39 39 d 1H J 115 | 37 36 d 1H J 115 | 33 32 m 1H | 31 31 dt 1H J 58 112 | 22 22 dt 1H J 59 130 | 20 19 dt 1H J 57 130 | 15 14 s 3H | 14 13 s 3H | 13 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(CCC)C1CCc2cn(C)cc2C1 | ir: 3 2 6 17 18 12 27 26 7 4 3 2 2 2 12 6 10 4 11 25 7 4 1 2 2 1 1 2 3 13 11 3 2 1 1 3 2 1 1 3 8 4 5 3 2 2 2 3 2 1 3 5 8 4 8 14 6 13 12 22 7 2 6 26 81 23 20 20 33 15 8 5 15 11 9 12 6 1 3 5 4 7 14 7 19 100 32 8 14 35 28 21 21 4 7 14 18 14 33 29 13 5 6 8 7 9 3 4 6 13 19 6 5 7 7 14 5 18 27 11 5 8 24 9 7 8 8 14 7 6 6 3 2 4 3 3 5 6 6 14 17 4 6 3 4 2 2 2 2 1 2 2 2 8 53 31 5 8 5 1 1 3 2 0 1 3 1 0 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 3 5 5 5 5 7 5 9 9 5 7 18 12 15 10 11 42 14 6 14 43 85 41 62 32 10 7 4 3 3 2 3 1 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 63 62 ddt 2H J 8 15 112 | 35 35 s 3H | 30 29 ddd 1H J 8 59 130 | 29 27 m 2H | 27 26 m 4H | 26 25 dt 2H J 66 121 | 21 20 dddd 1H J 49 61 75 125 | 19 18 dddd 1H J 49 61 75 125 | 16 14 m 4H | 10 9 t 6H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(C)(C)S(=O)(=O)c1ccc(Br)cc1 | ir: 12 7 3 4 6 7 7 1 4 2 11 11 37 58 48 3 1 13 19 2 1 1 1 1 1 2 1 1 1 2 5 2 32 31 3 3 1 1 1 1 1 2 10 2 1 1 1 2 2 13 48 14 4 58 92 24 10 7 3 1 6 5 5 16 20 46 68 12 5 11 3 3 1 1 4 5 5 9 5 20 12 4 24 100 15 8 5 75 9 62 45 32 33 6 1 3 5 3 4 2 48 6 1 2 2 2 1 1 3 2 1 2 2 1 0 1 4 4 4 7 8 17 42 42 5 5 2 2 3 2 5 5 13 7 2 2 2 1 0 2 2 0 4 6 25 66 67 13 7 4 2 2 26 2 2 1 1 3 1 2 4 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 2 1 1 2 2 2 2 3 4 4 11 21 24 11 52 68 17 15 9 13 6 6 4 2 5 3 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 m 2H | 77 77 m 2H | 23 22 dddd 1H J 15 30 86 101 | 13 12 d 6H J 15 | 11 10 d 6H J 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc(Cl)n1 | ir: 0 2 6 4 1 5 5 2 2 5 13 10 10 6 4 2 5 2 2 2 2 2 3 3 3 4 4 2 2 2 3 3 7 5 17 34 10 5 8 39 100 48 10 2 3 5 6 1 4 7 7 3 2 4 2 1 4 9 3 1 2 6 5 5 8 33 36 8 14 6 8 1 3 3 1 1 3 4 1 1 3 4 2 1 4 3 2 1 3 3 3 8 14 6 2 1 3 2 1 3 4 10 1 2 3 2 1 1 3 2 1 2 4 2 1 2 3 8 10 34 28 44 9 7 5 7 5 3 4 2 3 2 64 32 33 12 8 6 8 4 7 14 9 13 8 3 1 3 3 3 4 9 10 41 58 54 15 11 34 30 6 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 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 3 2 1 1 3 2 1 2 3 5 2 2 3 2 1 2 5 3 0 10 41 51 33 19 13 8 9 3 4 2 2 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 1 2 2 1 1 2 2 1 1 2 2 1 2 3; 1HNMR: 79 78 dd 2H J 32 51 | 77 77 dd 2H J 31 50 | 72 72 d 1H J 21 | 71 71 dt 1H J 9 20 | 49 49 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1c(NC(=O)CC2CCCCC2)nn2cccnc12 | ir: 3 2 2 1 1 1 1 1 1 5 3 2 3 3 1 1 1 1 5 2 2 2 4 6 4 8 5 3 3 29 1 3 2 2 2 2 2 4 4 4 4 5 5 7 14 31 31 15 21 34 38 9 5 7 3 7 2 2 4 6 4 3 2 2 1 0 1 2 7 8 1 1 1 1 3 2 1 3 2 1 1 0 1 1 0 1 4 16 4 2 1 1 1 1 2 2 6 4 2 3 1 1 2 2 1 7 17 9 3 2 2 4 4 3 3 5 2 2 3 9 4 3 4 5 5 3 3 4 3 4 2 3 2 2 1 3 5 2 11 1 1 1 1 2 2 10 4 4 6 15 5 5 100 3 77 10 2 46 1 2 1 1 1 0 1 1 1 0 1 2 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 2 3 2 1 5 4 2 1 1 2 3 4 3 12 15 12 4 5 8 7 20 10 3 1 1 1 2 1 1 1 1 0 1 2 1 0 2 2 0 0 10 29 65 24 8 3 5 1 1 1 2 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 92 s 1H | 90 89 dd 1H J 13 66 | 86 86 dd 1H J 14 70 | 70 70 t 1H J 69 | 25 25 d 2H J 73 | 20 19 tp 1H J 61 74 | 16 13 m 10H | 15 15 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cc(Oc2ccnc3ncc(=O)[nH]c23)ccc1N | ir: 3 3 6 8 11 23 9 11 15 4 7 3 4 2 2 3 2 2 5 5 6 1 1 12 9 2 1 1 1 2 2 1 3 2 6 7 8 2 2 1 3 2 2 2 1 1 1 1 8 1 4 3 2 2 8 6 3 1 1 1 1 1 1 1 1 1 1 1 2 4 2 1 10 3 2 4 6 2 4 1 1 1 1 1 1 2 1 1 1 5 2 3 4 2 1 1 2 4 3 6 1 2 7 2 1 1 2 3 1 1 1 1 0 1 2 2 5 7 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 8 4 13 6 3 1 1 4 4 8 5 4 5 5 35 37 16 8 3 6 2 1 14 9 1 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 5 24 17 4 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 6 8 2 4 2 2 2 22 10 2 4 7 12 100 3 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 83 83 d 1H J 42 | 82 81 s 1H | 72 72 d 1H J 42 | 68 68 m 1H | 67 67 dq 2H J 24 45 | 42 42 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(OC(=O)CC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 | ir: 29 22 14 16 12 7 23 9 3 7 12 12 8 15 8 11 10 8 11 7 10 10 9 12 36 19 35 18 7 12 14 1 7 11 6 2 2 5 2 1 1 15 2 5 4 3 2 1 2 4 2 5 3 5 3 2 2 4 2 5 4 4 4 1 3 9 11 2 2 2 1 1 1 4 4 2 2 5 3 1 1 2 1 1 1 1 4 4 8 7 21 3 6 4 21 12 5 4 1 3 3 8 7 1 7 14 12 3 4 6 2 3 6 8 1 3 5 7 14 9 67 19 27 18 16 29 46 20 26 28 16 27 14 17 31 100 57 29 31 9 7 5 12 61 83 54 14 4 1 4 2 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 2 1 1 1 3 5 7 3 4 2 6 10 3 2 2 6 7 13 11 46 17 10 4 2 1 2 2 2 1 2 4 3 5 8 7 7 5 8 19 46 58 59 93 74 23 11 9 4 2 4 1 3 2 1 1 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 52 51 p 2H J 50 | 34 34 s 2H | 18 18 dd 5H J 51 139 | 16 15 dd 5H J 50 138 | 14 14 s 2H | 13 12 s 11H | 12 11 s 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncnc2c1c(NCc1cnccc1C(F)(F)F)cc(=O)n2OCc1ccccc1 | ir: 4 5 7 9 10 5 13 7 16 3 7 2 10 2 1 2 2 4 8 5 4 14 1 1 3 1 1 2 2 2 2 2 10 3 3 2 3 2 14 11 18 4 15 19 3 15 3 2 1 3 2 1 2 2 2 3 2 2 1 0 2 2 1 0 2 19 19 3 17 32 5 3 2 8 8 2 2 1 2 1 1 1 1 1 1 1 3 2 4 6 2 2 3 4 2 3 4 40 8 12 2 3 2 1 0 1 27 26 3 2 2 14 4 22 4 4 4 6 1 10 8 6 12 13 4 3 6 13 7 1 4 1 1 3 7 35 6 2 1 2 4 31 4 11 2 4 5 1 4 2 2 0 2 3 5 2 100 2 1 3 11 1 3 11 42 4 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 2 6 14 9 31 7 18 5 2 2 1 1 1 1 1 1 1 1 1 3 1 1 1 4 6 4 3 10 6 24 15 33 18 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 87 86 q 1H J 9 | 86 85 m 2H | 78 77 t 1H J 58 | 75 74 dq 1H J 21 42 | 74 73 m 6H | 61 61 s 1H | 51 50 t 2H J 9 | 49 49 dd 2H J 8 58 | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=NC(=O)C(C)(C)C)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1 | ir: 3 3 4 7 5 6 3 7 7 2 4 4 1 2 2 2 4 2 3 2 3 8 4 2 2 4 3 5 4 11 3 3 2 1 2 1 3 2 2 1 2 3 9 2 2 2 1 1 1 2 2 3 2 4 18 43 4 10 9 0 7 2 12 3 2 2 2 6 4 2 2 2 2 2 1 1 2 4 8 2 2 2 6 2 2 3 4 5 4 2 2 6 4 2 10 7 3 3 1 13 2 2 2 3 2 4 4 15 3 3 9 6 2 3 2 8 10 6 12 4 9 23 4 8 4 5 3 19 6 12 26 4 3 2 1 5 33 2 4 12 14 2 1 5 100 9 11 3 2 6 7 2 15 5 2 2 1 2 1 1 1 1 4 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 2 3 2 2 2 2 2 2 2 2 2 3 7 5 4 17 38 5 34 56 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 1H | 72 71 m 2H | 40 40 s 3H | 33 32 m 1H | 31 30 p 1H J 37 | 23 21 m 4H | 21 18 m 4H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2ccccc2c(-c2cccc(I)c2)n1 | ir: 1 1 0 2 1 1 1 1 1 1 2 3 2 4 6 3 6 5 2 2 4 7 100 38 6 2 2 3 5 5 15 10 12 2 1 2 2 1 1 2 2 2 10 3 1 0 3 15 3 1 1 1 6 1 6 1 1 0 1 1 2 1 2 2 1 2 5 10 23 5 3 4 1 2 4 5 4 4 26 8 2 4 3 17 6 4 3 3 3 4 3 1 1 4 1 1 0 1 2 2 0 1 1 1 0 1 2 2 1 1 3 12 1 1 1 2 10 2 2 1 3 8 5 12 7 1 1 1 1 1 1 26 26 6 4 1 1 5 5 9 2 13 6 3 6 23 3 3 8 2 16 9 2 6 2 1 1 2 2 1 2 1 1 0 1 1 1 7 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 3 3 3 6 18 60 36 10 5 3 4 2 3 1 3 22 5 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 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 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; 1HNMR: 86 85 d 1H J 21 | 82 81 t 1H J 22 | 81 80 dd 1H J 13 88 | 79 79 m 1H | 78 78 ddd 1H J 13 22 82 | 77 77 ddd 1H J 12 71 84 | 76 75 td 1H J 13 74 | 75 74 ddd 1H J 13 21 75 | 74 73 dd 1H J 74 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(C)(C)C1=C(O)C(=O)c2ccccc2C1=O | ir: 9 9 6 5 5 6 6 7 11 12 19 17 10 20 23 20 36 22 10 7 10 8 6 5 6 5 5 5 5 5 11 5 10 6 5 6 9 10 100 14 7 6 5 5 5 6 5 4 4 5 5 5 5 5 8 5 5 5 5 5 6 6 6 6 6 7 6 5 5 12 8 15 15 9 5 7 7 7 5 5 6 7 9 6 8 14 9 12 5 5 6 5 4 4 6 8 6 26 6 8 8 6 7 8 8 7 9 6 5 5 5 5 5 5 4 5 5 6 7 5 9 6 12 13 5 5 5 5 7 5 5 5 5 5 5 12 11 6 13 10 11 4 7 6 7 0 35 5 5 15 5 4 4 5 5 5 5 5 5 5 6 6 5 5 5 5 5 5 5 5 5 4 4 4 4 5 4 4 4 5 5 4 5 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 5 4 5 5 5 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 5 4 5 5 6 5 5 5 4 5 5 5 4 15 6 5 7 10 18 20 35 33 11 9 8 15 9 61 18 6 5 5 5 5 5 5 5 5 5 5 4 5 5 4 5 4 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5; 1HNMR: 88 87 s 1H | 82 81 m 1H | 81 80 m 1H | 78 77 m 2H | 61 60 dddt 1H J 11 20 117 172 | 52 51 dd 1H J 24 170 | 51 50 dd 1H J 24 117 | 15 14 d 6H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(OCC)c1nc2ccccc2n1C1CC1 | ir: 0 2 4 13 2 2 2 2 1 2 2 2 4 3 1 2 8 3 2 3 6 5 6 8 2 4 2 1 4 3 3 7 1 3 3 2 3 28 24 7 15 15 76 10 3 4 4 3 4 5 8 2 4 14 14 5 5 5 9 2 3 3 4 3 2 3 2 0 7 12 16 9 28 8 25 4 5 10 21 56 24 3 7 2 8 6 3 19 2 3 1 2 4 37 3 6 7 9 2 2 4 1 1 2 2 2 20 6 3 3 2 6 14 7 5 8 6 5 4 1 2 2 2 2 1 3 1 8 24 5 4 3 4 5 17 11 17 14 0 4 3 2 2 23 15 6 4 9 9 32 47 16 4 1 3 4 2 1 2 3 3 7 2 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 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 3 4 1 1 3 2 1 3 2 3 8 3 20 16 10 24 22 38 42 100 13 12 12 5 3 3 2 3 2 2 2 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 75 m 1H | 75 74 m 1H | 72 72 m 2H | 60 60 s 1H | 46 45 p 1H J 40 | 38 37 dq 2H J 61 113 | 37 36 dq 2H J 61 113 | 17 16 m 2H | 14 13 m 2H | 13 12 t 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(Br)cc(C#N)c1 | ir: 2 1 1 3 1 3 1 3 4 3 3 2 2 2 1 1 2 1 1 2 2 2 5 5 4 2 2 2 2 1 1 1 2 2 5 15 13 2 2 2 2 1 1 2 1 1 1 2 1 1 2 3 1 1 2 3 3 2 2 2 2 1 2 7 3 3 35 18 25 9 3 4 5 12 4 7 4 3 3 2 2 1 2 2 1 2 3 3 2 3 10 9 6 2 2 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 3 1 5 8 2 5 3 4 3 2 3 2 1 11 9 6 25 7 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 20 31 10 38 73 7 3 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 2 2 1 2 2 2 2 2 3 4 4 8 15 33 100 59 6 7 5 5 3 3 3 1 1 2 2 1 1 2 2 1 1 1 2 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 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; 1HNMR: 77 76 t 1H J 22 | 73 72 t 1H J 22 | 72 72 t 1H J 21 | 41 41 q 2H J 68 | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC(C)CN(Cc2ccc(NC(=O)C#Cc3ccc(-c4ccc(Cl)cc4)cc3)cc2)C1 | ir: 1 6 3 5 1 3 4 3 1 6 7 8 4 3 5 3 2 2 3 3 2 3 4 3 1 4 6 3 5 6 5 6 7 6 6 10 4 4 3 3 3 4 4 10 10 18 13 9 16 12 5 12 6 16 16 0 24 3 16 3 3 6 8 4 2 2 3 1 7 5 2 2 4 3 2 2 3 3 8 4 6 10 21 7 4 4 5 10 13 14 22 5 6 5 3 5 5 6 3 5 6 5 4 30 19 5 3 2 2 4 4 3 3 3 2 3 3 4 4 5 6 7 1 5 5 6 9 6 3 4 5 3 3 3 2 4 3 3 3 3 3 4 4 15 52 59 14 6 4 11 42 74 21 21 13 6 4 2 3 4 2 2 4 7 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 5 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 3 2 2 2 3 2 1 3 4 3 5 4 4 4 6 12 21 51 100 42 8 11 4 5 3 4 3 3 3 2 2 2 3 2 2 3 2 2 3 5 6 28 50 25 7 2 2 3 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 95 95 s 1H | 77 76 m 2H | 76 75 m 4H | 75 75 d 4H J 8 | 73 73 dt 2H J 9 81 | 36 35 m 2H | 28 28 dd 2H J 42 111 | 25 25 dd 2H J 42 112 | 18 17 ht 2H J 42 70 | 16 15 dt 1H J 71 130 | 14 13 dt 1H J 70 128 | 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. |
OCc1c(C(F)(F)F)cc(-c2ccc(OC(F)(F)F)cc2)nc1CC1CC1 | ir: 4 11 2 1 3 2 3 3 1 3 3 2 1 4 4 3 5 6 2 3 3 4 6 11 14 9 8 5 5 4 3 2 2 4 5 3 7 1 1 1 14 9 21 12 2 2 7 4 7 4 3 2 5 19 7 36 28 11 5 3 3 3 2 5 4 19 14 3 2 9 2 1 1 2 3 3 2 2 2 2 3 4 5 6 20 6 6 13 60 23 16 4 12 11 32 8 6 5 45 94 27 100 12 4 5 3 0 1 4 14 19 7 3 2 2 13 14 4 17 10 12 22 19 6 9 12 6 9 5 3 3 2 2 1 2 4 20 11 2 1 1 1 0 1 2 4 13 4 16 11 16 14 14 6 4 2 1 1 2 4 2 4 1 3 8 4 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 1 1 1 1 3 1 1 0 2 7 4 2 8 14 16 36 22 9 9 8 4 2 8 28 2 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 80 79 m 2H | 78 77 q 1H J 21 | 74 73 m 2H | 47 47 d 2H J 60 | 37 37 t 1H J 61 | 29 29 d 2H J 63 | 16 15 hept 1H J 63 | 7 7 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)(Cc1ccc(OCc2ccccc2)cc1)Oc1ccc(OC(F)(F)F)cc1 | ir: 3 5 4 7 3 4 8 4 6 5 6 11 6 7 4 5 1 5 4 1 3 1 1 2 1 1 1 0 2 2 3 2 2 3 2 2 3 2 7 31 24 5 6 1 1 4 1 1 1 2 1 1 2 5 9 7 35 5 5 1 3 2 2 3 3 8 5 1 4 17 2 1 1 2 2 1 1 2 2 2 1 4 10 2 3 1 4 4 6 9 2 3 2 4 8 4 3 60 17 23 26 20 9 3 2 1 0 2 2 2 1 2 3 2 1 2 2 2 2 2 3 4 2 3 4 4 3 3 1 6 4 3 1 2 4 5 7 1 1 1 1 3 6 19 3 22 5 4 35 11 4 5 26 2 1 2 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 1 2 3 10 5 7 25 100 29 14 7 2 4 4 3 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 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; 1HNMR: 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 72 71 m 2H | 70 70 dq 2H J 9 79 | 70 69 m 2H | 69 68 m 2H | 51 50 d 2H J 9 | 43 42 m 2H | 34 33 dt 1H J 9 139 | 31 31 dt 1H J 8 141 | 16 15 s 2H | 13 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc2c(C(F)(F)F)cc(-c3ccco3)cn2c1Cl | ir: 13 4 6 4 2 9 16 13 3 9 11 39 4 6 5 3 6 3 4 2 2 3 3 1 1 4 4 24 11 4 3 2 6 9 5 2 13 45 38 8 3 3 2 1 2 3 3 2 16 4 3 2 2 4 5 2 3 3 2 2 2 6 8 16 62 27 5 2 6 4 7 6 20 6 8 9 7 5 2 2 4 5 1 1 7 18 2 2 5 8 25 4 8 8 10 16 15 7 40 69 9 5 0 2 4 2 1 2 4 5 1 4 6 4 2 4 14 10 17 7 4 4 0 10 8 3 1 3 8 8 2 4 7 34 100 7 17 12 3 3 3 7 2 17 4 6 6 87 10 6 3 4 4 31 13 5 3 2 2 3 2 2 2 3 2 1 2 4 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 4 3 1 2 3 2 1 2 3 2 2 3 4 2 8 6 4 4 8 8 7 62 31 6 7 5 2 3 4 2 2 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 2 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 91 90 d 1H J 13 | 76 75 dt 2H J 14 26 | 68 67 dd 1H J 17 52 | 67 66 dd 1H J 16 53 | 45 44 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1 | ir: 0 24 18 16 18 18 20 22 24 26 36 22 18 33 16 17 22 18 19 18 18 18 19 16 19 30 54 17 16 16 16 16 17 16 16 17 19 18 16 16 18 20 17 17 18 23 17 30 24 25 20 20 28 19 66 49 28 31 21 21 18 16 22 17 22 33 19 24 21 43 21 18 20 20 19 16 18 16 20 35 43 34 27 23 44 100 26 42 26 18 19 26 18 17 28 27 21 37 27 43 32 40 28 19 17 17 17 18 16 33 47 23 23 25 39 22 26 19 21 39 24 18 22 19 22 23 18 18 16 25 27 26 41 24 31 23 19 17 17 17 17 17 16 17 18 17 19 24 94 39 20 17 42 20 18 17 17 16 16 15 16 17 16 16 16 15 16 16 16 15 16 16 16 16 16 16 16 16 16 16 16 15 16 16 16 15 16 16 16 16 16 16 16 16 16 16 16 15 16 16 16 16 16 16 16 15 16 16 15 15 16 16 16 16 16 16 15 16 16 16 16 16 16 16 15 16 16 16 15 16 16 16 16 16 16 16 15 16 16 16 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 16 17 18 18 22 22 19 23 17 18 18 18 20 31 53 28 54 45 43 26 19 20 17 21 18 16 17 17 16 16 16 16 16 15 16 16 16 15 16 16 16 16 16 16 16 16 16 16 15 15 16 16 15 15 16 16 15 15 16 16 15 16 16 16 15 16 16 16 15 16 16 16 15 16 16 16 15 16 16 15 15 16 16 15 15 16 16 15 15 16 16 15 15 16 16 15 15 16 16 15 15 16 16 15 15 16 16 15 15 16 16 15 15 16 16 15 16 16 16 15 16 16 16 15 16 16 16 15 16 16; 1HNMR: 72 72 dt 2H J 9 89 | 69 68 m 2H | 40 40 t 2H J 65 | 36 35 d 2H J 11 | 26 25 t 2H J 65 | 25 25 m 4H | 24 23 m 4H | 19 18 p 2H J 65 | 16 15 m 8H | 15 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O)c(F)c5)ccc(F)c43)ccc21 | ir: 1 5 4 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 3 2 2 2 2 2 2 1 3 1 1 1 1 1 1 2 3 2 1 1 2 2 1 1 1 1 1 3 2 2 2 1 5 3 13 30 17 29 4 6 7 7 9 4 8 5 3 1 17 34 18 11 1 2 3 1 2 2 6 2 3 34 11 2 5 4 2 4 5 4 3 4 4 6 10 30 10 3 2 3 3 6 2 14 3 2 2 14 4 2 3 3 2 4 1 1 2 1 1 3 2 2 4 6 5 6 1 2 2 3 1 1 2 2 2 2 1 2 1 1 1 1 2 6 19 45 26 10 3 4 2 10 29 13 19 14 4 1 0 2 1 8 2 55 4 1 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 1 1 1 0 1 0 0 0 0 0 0 1 1 2 2 5 3 2 2 2 2 2 4 4 23 14 18 66 83 19 6 5 4 5 11 100 21 4 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 dd 1H J 8 89 | 71 70 dd 1H J 91 101 | 69 68 dd 1H J 48 101 | 68 67 dd 1H J 22 101 | 67 66 m 3H | 66 65 d 1H J 24 | 59 59 d 1H J 35 | 58 57 tdd 1H J 18 29 48 | 44 43 dd 1H J 35 113 | 42 41 dd 1H J 51 113 | 37 36 m 1H | 36 35 s 2H | 32 31 dddd 1H J 17 58 75 157 | 30 30 ddd 1H J 58 76 157 | 29 28 dd 1H J 82 167 | 27 26 dd 1H J 84 166 | 25 24 dddd 1H J 29 57 77 132 | 23 22 dddd 1H J 48 57 75 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)Nc2ncnc3nc[nH]c23)cc1 | ir: 6 4 0 18 3 4 4 4 5 4 3 4 6 5 7 5 9 4 5 5 5 4 5 5 5 3 4 7 11 22 6 6 9 3 4 5 4 4 5 8 15 14 35 12 100 29 22 8 4 6 6 17 7 3 5 10 11 4 5 6 5 4 6 8 4 4 5 5 4 3 10 5 4 3 4 4 4 8 4 5 9 2 4 4 3 3 10 11 8 4 5 4 3 3 6 5 4 5 5 5 3 7 19 14 3 5 6 4 3 4 5 5 4 4 5 5 3 4 5 4 4 6 5 5 5 8 5 5 6 5 4 4 4 4 6 5 5 2 2 12 81 87 45 18 3 14 7 3 5 12 12 22 54 11 22 36 6 11 6 58 6 5 6 21 4 5 4 2 4 5 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 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 5 4 3 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 6 5 4 14 66 8 7 7 6 4 4 4 5 4 3 5 5 4 4 4 5 4 5 6 6 5 4 9 24 30 54 13 8 4 3 7 6 3 4 5 5 4 4 6 4 3 4 5 4 3 3 5 4 2 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 5 4 3; 1HNMR: 91 91 s 1H | 84 84 s 1H | 79 79 m 4H | 70 70 m 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CCOc1ccc(C2(C#N)CCOCC2)cc1)N1CCCC1 | ir: 11 9 5 4 14 5 5 4 2 4 13 27 21 28 24 14 8 4 6 3 3 5 2 4 14 5 8 7 6 6 5 6 5 5 21 8 3 4 4 2 3 5 4 6 13 12 14 6 6 7 4 5 9 66 47 26 62 15 9 18 12 5 7 12 17 24 16 14 10 24 75 24 17 95 28 17 7 5 7 7 6 13 87 20 33 20 18 28 45 13 4 5 28 26 13 7 11 5 3 3 5 15 10 9 9 12 25 22 16 7 14 19 18 18 32 55 29 31 4 11 11 7 5 17 33 28 7 6 20 16 28 78 36 27 4 6 4 3 4 4 5 4 2 4 4 3 4 4 36 43 34 38 36 16 17 9 8 5 4 4 2 2 4 6 3 1 2 3 3 2 3 3 2 2 3 3 2 3 3 30 29 0 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 2 2 3 3 2 2 3 2 1 2 3 3 1 2 3 2 1 2 4 2 1 3 3 2 1 2 3 2 1 2 4 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 3 5 7 3 3 21 26 41 9 29 8 4 6 14 16 40 78 23 35 100 71 7 10 7 6 2 3 4 5 4 4 3 3 2 3 2 3 3 3 3 3 3 3 2 3 3 2 3 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 73 73 m 2H | 69 69 m 2H | 42 41 dt 1H J 67 115 | 40 40 m 3H | 39 39 ddd 2H J 36 63 108 | 29 28 m 2H | 29 28 m 1H | 26 26 m 2H | 24 23 ddd 2H J 37 63 139 | 21 20 ddd 2H J 37 63 139 | 21 20 dq 1H J 67 133 | 18 17 m 1H | 18 17 m 4H | 11 11 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CCOc1ccc(S(=O)(=O)C(CCCCCC#N)C(=O)OCC)cc1 | ir: 2 5 4 6 2 5 11 6 22 14 15 10 9 5 9 11 2 26 9 3 2 3 7 5 2 4 3 1 2 4 3 3 2 7 4 2 5 33 4 4 3 4 3 1 4 12 4 1 3 4 2 2 4 5 9 48 6 10 4 7 9 9 5 6 5 11 21 10 3 8 3 3 4 2 5 3 27 6 3 3 2 4 78 100 12 4 0 2 5 3 2 2 9 5 4 4 4 5 28 18 5 2 3 4 5 25 6 9 31 14 6 6 8 9 8 8 17 13 21 18 20 7 7 6 12 14 5 7 7 8 1 4 5 3 1 2 3 2 2 3 4 2 2 19 13 2 4 6 22 4 8 3 4 3 3 3 2 0 1 3 4 7 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 23 2 1 2 3 1 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 2 2 5 4 2 3 6 9 4 5 6 3 2 9 6 13 11 15 7 15 31 16 7 3 5 3 4 2 1 2 4 2 2 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3; 1HNMR: 78 78 m 2H | 71 70 m 2H | 48 47 q 2H J 25 | 46 45 t 1H J 94 | 43 42 m 2H | 24 23 t 2H J 59 | 23 22 dq 1H J 90 142 | 20 19 dq 1H J 90 143 | 19 18 t 3H J 25 | 17 16 p 2H J 59 | 16 15 dddd 1H J 26 65 90 129 | 16 13 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
PCCCC(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 | ir: 6 2 3 2 1 2 6 2 3 8 16 6 4 5 3 8 20 14 67 22 11 94 60 15 6 4 7 5 2 9 11 4 6 13 16 15 4 23 45 56 5 5 6 10 5 7 13 4 4 5 5 7 4 4 12 6 26 27 54 47 3 7 16 7 3 8 2 5 5 3 1 0 2 4 2 10 4 6 1 0 2 2 1 1 3 3 2 5 3 5 6 5 4 8 18 2 6 5 2 8 9 6 8 5 9 13 11 24 49 100 47 45 12 42 6 17 2 3 3 8 12 12 5 13 16 5 9 14 10 18 7 15 7 5 4 5 5 5 7 4 4 3 3 2 4 1 2 5 3 4 2 2 2 1 1 2 2 1 1 2 2 1 1 3 1 1 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 1 2 3 1 2 3 2 1 2 3 3 20 22 10 3 3 2 3 3 2 2 3 3 3 2 3 4 6 5 12 12 25 22 34 22 15 19 28 26 67 68 43 20 20 20 9 10 4 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 31 30 m 2H | 21 20 pt 6H J 43 56 | 18 17 dt 6H J 54 128 | 16 15 m 18H | 15 14 m 4H | 14 13 m 2H | 12 12 t 1H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC=CCCc1cc(O)nc(N2CCCC2c2cc(-c3ccccn3)no2)n1 | ir: 2 1 1 1 2 7 1 3 2 2 3 2 3 1 1 2 3 4 3 2 1 2 2 1 7 2 1 2 1 1 1 2 1 2 5 5 18 16 11 25 4 1 2 1 1 1 1 0 1 1 1 1 1 2 1 5 3 3 2 2 1 1 1 3 9 3 8 2 3 3 2 5 6 2 2 1 1 1 4 4 3 3 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 4 0 1 0 1 2 1 1 2 2 2 1 1 1 1 1 1 0 3 2 2 2 2 1 3 5 6 3 3 2 2 2 1 1 1 4 2 1 1 1 0 0 2 4 4 24 3 1 1 2 1 1 0 5 2 2 25 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 6 6 14 11 3 6 2 1 1 0 0 2 100 8 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 17 41 | 81 80 dd 1H J 14 83 | 78 77 m 1H | 73 73 ddd 1H J 13 40 71 | 70 70 d 1H J 7 | 59 59 d 1H J 9 | 56 55 dqt 1H J 14 55 138 | 55 54 m 1H | 51 50 td 1H J 7 60 | 39 38 ddd 1H J 45 64 150 | 38 37 ddd 1H J 46 64 150 | 28 27 tt 2H J 10 78 | 26 25 ddt 1H J 59 77 135 | 24 24 tdt 2H J 12 66 77 | 23 22 ddt 1H J 60 79 135 | 21 20 ddtd 1H J 47 62 79 123 | 20 19 ddtd 1H J 48 62 79 125 | 17 16 dq 3H J 12 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccccc1OCCCN1CCC(O)(c2cnc3ccccc3c2)CC1 | ir: 2 3 4 5 5 5 2 1 2 2 1 3 3 1 1 1 2 1 1 1 3 2 9 2 1 1 2 4 8 2 1 1 4 3 0 3 2 3 3 3 2 12 80 8 5 5 15 26 21 9 3 1 1 2 2 0 4 3 2 5 14 5 4 7 5 5 5 3 2 10 7 6 4 11 6 10 4 2 18 24 24 13 14 17 26 14 2 4 11 17 14 6 9 6 2 2 15 8 2 3 12 9 6 3 4 3 5 2 7 4 3 4 3 2 4 4 4 5 10 3 3 4 2 16 12 2 2 1 3 6 4 7 11 2 7 13 12 19 17 3 2 2 2 4 6 2 7 15 8 2 17 6 2 17 11 3 16 4 18 5 3 2 1 1 0 1 2 4 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 1 1 3 2 3 3 3 7 8 8 3 4 6 4 6 23 12 15 33 44 9 6 4 5 4 9 100 22 3 3 1 1 1 0 1 1 1 1 0 1 1 1 2 3 3 4 5 2 1 1 1 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 d 1H J 16 | 84 83 t 1H J 20 | 81 81 dd 1H J 14 77 | 79 78 m 1H | 77 77 td 1H J 11 75 | 76 75 m 1H | 73 73 dd 1H J 14 77 | 72 72 td 1H J 13 71 | 70 70 td 1H J 11 73 | 69 68 dd 1H J 12 71 | 41 40 t 2H J 65 | 33 33 s 1H | 31 30 ddd 2H J 37 64 123 | 30 29 ddd 2H J 38 64 123 | 28 27 t 2H J 65 | 24 23 ddd 2H J 38 65 135 | 21 20 ddd 2H J 38 65 135 | 19 19 p 2H J 66 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1Cc2cc(-c3ccccc3)ccc2N(c2ccccc2)CCO1 | ir: 4 3 2 4 5 3 4 3 3 6 1 3 2 2 3 5 4 2 3 5 2 2 2 2 2 1 3 2 3 2 14 13 3 2 2 3 4 2 1 6 22 99 52 0 4 11 6 1 7 3 2 1 2 3 5 3 6 33 3 2 2 3 2 3 3 2 4 22 6 4 8 7 28 16 9 5 16 6 4 9 8 17 3 4 4 2 5 2 2 2 1 3 4 3 5 7 2 2 2 3 2 1 1 2 2 2 4 2 2 2 1 2 2 2 2 2 2 4 10 3 1 2 6 5 3 3 2 2 2 2 2 2 2 10 4 20 4 3 4 1 0 10 100 10 27 11 13 6 5 12 4 11 5 16 10 3 2 1 2 3 2 6 11 3 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 3 2 5 4 3 2 2 2 3 3 11 11 13 40 68 41 9 5 4 4 9 2 2 2 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 m 2H | 75 75 dd 1H J 22 77 | 75 74 m 2H | 74 73 m 2H | 73 72 m 2H | 71 70 m 2H | 70 69 m 2H | 40 39 m 1H | 39 38 m 1H | 38 37 m 3H | 32 31 ddd 1H J 9 66 148 | 29 28 ddd 1H J 7 66 148 | 14 13 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(N2CCN(Cc3ccccc3)CC2)c2nccc(C)c2c1 | ir: 1 2 1 1 1 1 1 1 11 1 2 1 2 2 2 3 1 8 7 4 2 4 1 1 1 1 2 2 1 2 6 1 3 1 1 1 1 2 4 13 2 5 7 2 3 1 5 7 1 1 5 3 19 8 4 3 4 0 1 2 2 1 1 1 1 0 6 18 26 16 2 2 8 15 12 3 2 2 4 5 6 3 2 1 1 2 10 16 2 17 3 2 1 1 4 5 9 12 8 12 6 4 1 1 1 1 2 6 2 1 2 2 1 3 2 6 3 4 3 2 4 2 1 1 1 1 4 2 2 2 2 3 2 2 2 18 3 2 5 1 1 2 10 30 6 1 2 2 1 2 39 4 2 1 1 2 2 95 3 1 1 1 1 0 1 1 5 2 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 3 9 5 3 16 100 15 9 2 1 1 2 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 49 | 73 72 m 5H | 72 71 dt 1H J 8 50 | 71 71 d 1H J 22 | 68 68 d 1H J 22 | 38 38 s 2H | 37 37 d 2H J 8 | 34 33 m 4H | 31 31 m 4H | 27 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc2c(c1)CCC(=O)N2CCCN1CCCCC1 | ir: 5 11 8 19 10 5 12 6 9 5 2 4 2 2 6 4 2 2 1 2 3 4 2 2 2 1 1 7 4 1 2 2 2 1 2 2 2 3 2 9 3 6 4 2 2 1 2 2 4 2 1 2 1 3 21 2 2 3 2 2 2 1 4 1 3 10 3 2 5 3 2 1 5 2 2 2 2 2 1 0 27 1 43 4 17 1 3 3 2 1 2 4 2 3 2 2 1 2 3 2 2 3 2 3 1 2 2 5 2 4 6 3 1 4 2 2 2 2 3 3 2 2 2 3 4 4 6 4 2 3 2 2 2 2 1 1 2 2 1 1 1 2 1 1 3 1 1 1 3 5 15 7 2 4 3 21 27 29 18 2 2 2 2 1 6 2 2 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 4 2 2 1 2 2 2 2 5 10 3 5 10 11 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 10 23 2 1 1 2 1 1 1 3 3 3 43 100 7 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 70 69 d 1H J 88 | 67 66 dd 1H J 21 87 | 66 66 dt 1H J 8 19 | 47 46 s 2H | 40 39 t 2H J 66 | 28 28 m 2H | 26 26 m 4H | 26 25 m 4H | 19 18 p 2H J 65 | 16 16 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCc1cc(C(=O)O)c(C)o1 | ir: 1 1 1 1 1 1 1 1 1 1 4 2 2 2 4 15 18 11 2 6 7 45 52 39 13 5 6 4 4 18 24 34 6 3 2 3 2 1 2 3 2 1 1 1 2 1 2 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 1 2 1 3 3 2 2 3 3 12 5 10 15 11 10 100 89 13 2 4 1 0 1 1 1 1 2 2 3 2 1 1 0 1 2 1 2 2 2 1 1 1 2 1 3 3 2 2 5 3 2 3 4 4 6 3 7 4 3 2 2 1 4 7 3 2 1 3 8 4 4 2 1 1 1 1 1 1 1 0 0 1 2 1 17 19 37 39 7 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 1 4 0 0 0 0 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 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 1 1 2 1 2 3 3 5 2 1 2 1 2 3 9 9 8 2 2 0 2 8 8 2 2 2 1 0 12 57 26 2 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 64 64 t 1H J 9 | 27 26 td 2H J 8 71 | 25 25 s 2H | 17 16 tt 2H J 72 85 | 14 13 m 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1ccc(SC2(O)CCOCC2)c(OCOC)c1 | ir: 1 20 3 11 25 25 17 33 8 11 8 4 6 2 1 8 26 13 3 16 3 1 2 2 4 7 3 2 1 1 1 1 1 2 2 2 3 1 2 3 3 9 3 3 2 2 4 5 8 9 3 5 8 4 18 6 21 5 6 4 8 10 6 2 7 5 10 15 20 39 20 40 35 10 31 9 12 10 9 3 1 4 3 3 2 2 2 3 4 5 7 100 90 23 8 2 3 5 2 3 1 1 2 4 7 9 5 1 1 1 1 1 3 7 6 5 2 3 3 4 8 12 5 8 5 2 2 4 5 6 6 7 3 1 1 1 1 1 1 2 8 2 1 1 1 1 1 2 16 5 6 2 2 13 13 2 1 0 1 3 2 32 2 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 0 1 1 1 1 0 1 1 1 1 2 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 3 3 2 3 3 5 3 5 16 33 19 11 88 40 8 5 3 3 4 38 14 1 2 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 d 1H J 76 | 67 67 dd 1H J 23 76 | 65 65 d 1H J 24 | 53 53 s 1H | 51 51 s 2H | 50 49 s 2H | 38 38 ddd 2H J 32 59 114 | 37 36 ddd 2H J 33 60 115 | 35 35 s 6H | 24 23 ddd 2H J 31 59 136 | 21 21 ddd 2H J 33 60 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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