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C[C@@H]1CNCCN1CCNc1ncc(Cl)c(-c2cc3c(C(=O)NC4CC4)cccc3s2)n1 | ir: 2 6 8 8 3 9 6 2 3 4 6 7 8 4 5 6 4 6 4 2 3 11 10 1 5 4 3 2 2 3 5 7 7 2 8 6 18 14 8 4 27 11 19 4 6 5 19 18 13 6 7 4 19 21 100 34 17 4 10 17 3 4 5 5 7 4 1 2 3 2 3 2 4 3 1 3 0 1 0 1 1 1 2 5 7 8 3 9 8 14 3 4 2 2 7 8 5 2 3 7 2 2 2 2 6 15 14 8 8 9 16 15 24 7 4 7 4 3 1 3 2 3 0 3 6 4 17 8 3 18 12 6 4 7 3 15 56 8 6 13 16 5 2 3 17 98 68 63 46 1 6 9 10 6 1 9 19 7 3 3 1 0 6 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 3 5 3 9 7 7 10 7 6 5 3 2 2 1 0 1 1 1 0 1 2 2 1 1 3 11 19 10 16 19 23 36 53 21 10 6 1 1 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 80 79 dt 1H J 8 68 | 79 79 dd 1H J 13 74 | 79 78 s 1H | 76 75 dd 1H J 68 75 | 72 71 d 1H J 73 | 61 60 t 1H J 45 | 37 35 m 2H | 31 27 m 11H | 20 19 tt 1H J 33 44 | 12 11 m 3H | 10 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oc(-c2ccccc2)nc1CO[C@H]1CCC[C@@H](O)C1 | ir: 20 13 0 36 45 27 31 39 44 36 12 33 10 10 8 8 8 7 2 5 7 5 4 7 4 8 11 5 7 31 68 59 4 16 6 7 7 10 17 14 23 100 6 13 5 2 3 7 6 4 13 7 8 7 5 11 5 3 5 3 5 6 6 10 7 6 6 15 27 19 8 8 13 11 18 17 19 22 30 2 5 16 5 6 4 11 11 42 83 25 13 8 5 5 10 11 8 5 3 4 3 3 5 4 4 9 7 10 9 17 10 13 12 20 14 17 10 19 8 5 7 6 18 37 31 20 13 10 12 21 17 16 8 6 45 25 5 5 3 4 3 3 23 18 4 3 6 26 5 4 2 3 25 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 3 2 2 2 2 3 6 5 3 5 5 9 14 11 13 9 6 5 9 10 11 34 20 27 75 51 16 8 10 16 25 59 12 6 7 2 3 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 79 m 2H | 75 74 m 3H | 47 47 d 1H J 148 | 46 45 d 1H J 148 | 40 39 dddd 1H J 27 45 53 101 | 38 37 dtddd 1H J 25 38 49 63 76 | 30 30 d 1H J 62 | 24 23 s 3H | 20 19 dt 1H J 49 141 | 18 16 m 4H | 16 15 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(NC(=O)CCCC(=O)O)ccc1N=Nc1cccnc1 | ir: 1 3 3 1 2 3 2 3 3 5 6 11 10 13 8 7 5 4 5 8 15 15 17 3 7 6 5 3 2 1 2 4 3 2 5 4 4 6 7 20 7 13 4 3 6 6 7 7 5 4 2 15 6 8 7 6 4 8 2 1 2 4 5 1 1 1 1 1 1 1 1 0 1 2 1 2 3 6 9 27 14 1 3 3 2 1 2 2 1 1 2 2 1 3 4 11 4 3 2 1 1 1 1 1 2 1 1 1 1 1 1 2 9 2 3 2 2 2 1 2 2 5 2 1 1 2 1 2 2 1 1 2 1 1 1 1 2 3 2 2 5 2 3 8 5 23 32 6 30 9 9 11 8 53 33 9 1 2 1 13 8 2 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 4 1 6 16 6 4 4 1 2 3 2 5 100 66 47 14 3 2 2 3 2 3 20 2 2 1 1 10 3 3 2 2 1 4 82 4 2 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 89 88 t 1H J 16 | 87 87 ddd 1H J 14 21 36 | 81 80 d 1H J 81 | 78 78 dt 1H J 19 71 | 75 74 m 2H | 62 61 s 2H | 26 25 t 2H J 85 | 25 24 t 2H J 90 | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1c1ccsc1 | ir: 13 4 2 4 8 5 2 5 7 3 2 3 7 7 4 8 4 3 6 10 8 4 4 2 2 1 1 2 2 2 2 3 2 1 1 2 3 0 1 4 5 3 3 24 16 8 4 15 16 3 3 5 10 9 29 37 17 7 7 7 2 4 6 5 14 9 41 38 9 11 21 5 4 2 8 8 12 9 7 7 17 30 6 7 12 13 49 70 100 58 53 31 32 33 6 13 22 17 9 6 9 21 12 15 8 3 4 3 1 2 3 2 2 3 4 3 1 3 6 7 7 5 3 2 4 2 3 2 5 8 6 14 26 29 8 2 1 2 2 1 4 6 1 1 1 2 3 7 16 5 6 4 10 32 17 2 2 3 3 4 3 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 2 2 2 1 2 2 2 2 2 3 4 2 3 3 3 3 9 10 6 9 30 64 82 68 60 46 6 16 74 45 3 2 3 3 1 0 2 2 1 0 2 2 1 0 2 2 0 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 d 1H J 21 | 73 73 m 2H | 73 72 dd 1H J 21 85 | 71 70 m 1H | 70 69 m 1H | 38 37 m 3H | 36 35 dtd 1H J 18 57 113 | 31 30 m 2H | 30 29 t 1H J 58 | 29 28 m 2H | 27 26 ddd 1H J 17 47 110 | 23 22 dtdd 1H J 13 26 54 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCN(C)c1cc(C(=O)O)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc12 | ir: 1 1 1 1 1 1 1 1 0 4 4 3 8 5 1 2 1 1 12 8 61 24 7 5 3 1 4 3 2 32 13 6 2 2 4 9 17 2 1 0 1 1 1 1 1 1 1 2 6 0 1 0 1 1 2 5 2 1 1 1 1 3 2 1 2 2 4 5 5 3 2 1 1 7 2 4 7 4 9 10 5 4 9 6 10 28 7 4 4 4 15 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 3 3 1 1 1 5 2 1 4 2 1 1 1 1 3 2 2 5 3 3 3 4 1 2 22 15 3 4 2 3 5 13 2 13 3 20 2 1 5 5 2 1 3 0 6 23 6 1 20 1 1 1 3 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 2 1 1 0 1 1 2 0 4 2 3 11 8 1 1 1 1 2 5 100 13 12 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 s 1H | 76 75 ddd 1H J 13 22 84 | 74 73 t 1H J 84 | 71 71 s 1H | 70 69 t 1H J 22 | 69 68 ddd 1H J 11 21 82 | 39 38 ddd 4H J 8 52 60 | 38 37 ddd 4H J 8 52 59 | 37 36 t 2H J 64 | 35 35 t 2H J 63 | 34 33 s 3H | 32 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc(Cl)cc1N1CCC(O)C1C=O | ir: 2 2 2 1 1 4 2 0 0 1 1 1 0 0 1 0 0 2 1 1 1 1 1 1 1 0 2 2 1 1 1 2 1 1 1 0 0 1 1 1 1 2 1 0 1 2 2 5 3 3 2 1 3 2 3 3 1 2 1 4 3 1 1 1 1 2 6 12 5 2 5 2 6 10 6 2 2 3 4 5 1 1 2 3 5 13 7 3 5 3 7 5 3 7 6 2 3 3 1 1 1 1 2 3 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3 2 0 1 1 2 1 1 2 1 1 6 15 22 7 1 1 1 1 1 1 0 0 1 1 1 0 1 4 11 2 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 1 1 5 5 0 1 6 4 2 1 1 1 3 10 47 22 4 2 2 4 7 15 4 2 1 1 1 2 100 68 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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: 97 97 dd 1H J 18 73 | 71 70 m 2H | 69 68 d 1H J 20 | 44 44 dddd 1H J 18 38 57 84 | 43 43 dd 1H J 55 73 | 41 41 d 1H J 45 | 40 39 td 2H J 8 66 | 38 37 ddd 1H J 55 73 117 | 37 36 ddd 1H J 56 74 119 | 22 21 dddd 1H J 38 56 73 129 | 19 18 dddd 1H J 38 56 73 126 | 15 15 t 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc2c(c1)C(=O)c1cc(-c3ccccc3)c(=O)[nH]c1C2=O | ir: 11 5 1 6 8 5 3 16 7 8 20 29 12 8 1 6 9 3 2 7 8 36 12 9 8 3 4 13 9 3 5 10 11 8 7 23 56 48 39 29 16 40 51 21 8 4 5 9 7 5 32 26 7 6 16 58 57 17 13 11 6 4 7 9 6 3 9 16 15 29 26 12 7 2 7 15 10 4 8 11 8 4 7 8 4 4 10 13 6 11 15 7 3 4 8 6 4 5 8 7 5 10 17 41 50 12 10 6 2 5 8 6 9 11 24 18 19 17 14 9 0 15 32 12 6 15 17 8 8 9 9 8 6 20 20 28 16 20 9 4 4 12 20 23 64 83 98 15 6 11 10 11 27 54 41 7 6 9 7 9 11 14 20 5 12 30 15 1 5 9 5 1 5 8 5 1 5 8 4 2 5 7 4 2 5 7 4 2 6 7 4 3 6 7 3 3 6 6 3 3 6 6 3 3 6 6 3 3 7 6 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 3 5 7 4 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 4 7 6 3 4 7 5 3 5 8 7 3 5 8 6 3 9 9 13 11 26 100 38 38 47 15 8 6 6 7 6 5 6 9 4 3 6 7 7 6 8 9 7 8 33 54 92 52 29 14 11 6 7 6 4 4 7 6 3 4 7 6 3 4 7 5 3 4 7 5 3 4 7 5 2 5 7 5 2 5 7 4 2 5 7 4 3 5 6 4 3 5 6 4 3 5 6 4 3 6 6 4 3 6 6 3 3 6 6 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 5 7 5 2; 1HNMR: 87 86 m 1H | 86 86 s 1H | 83 83 d 1H J 16 | 79 78 m 2H | 74 74 m 4H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CC(O)c1ccc(O)c(OC)c1 | ir: 3 5 18 7 13 15 13 17 47 29 4 6 1 2 3 2 8 6 1 2 2 1 2 3 2 0 1 1 1 0 1 1 1 1 1 2 2 3 5 3 2 2 2 1 2 1 1 1 2 0 1 4 3 7 17 6 5 1 1 2 2 4 8 6 4 4 5 5 5 1 4 3 2 3 3 6 6 6 12 17 14 16 10 11 36 29 7 12 12 11 4 5 8 35 15 5 2 1 2 2 11 4 2 1 1 1 1 1 0 1 2 2 0 1 1 1 0 1 3 3 3 3 2 1 1 1 3 2 1 4 1 1 0 0 1 0 0 1 1 0 0 1 2 1 8 2 1 0 0 1 8 1 1 1 8 2 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 3 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 3 3 5 10 3 14 30 9 7 3 4 5 5 34 72 100 28 4 2 2 1 4 9 8 2 2 4 2 2 3 2 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 75 74 s 1H | 72 71 m 1H | 70 70 dd 1H J 7 19 | 69 68 d 1H J 76 | 54 54 ddd 1H J 14 29 35 | 39 38 s 3H | 27 27 d 1H J 46 | 27 26 d 1H J 29 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-] | ir: 29 14 4 6 4 1 1 1 2 1 3 2 15 4 6 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 0 2 6 34 5 1 1 1 1 3 3 4 6 4 31 30 20 26 45 78 53 17 45 12 18 5 3 14 8 2 2 3 2 2 1 1 3 2 1 1 2 1 1 2 2 14 3 5 2 1 5 8 24 92 21 12 10 3 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 13 3 1 1 3 4 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 1 1 0 1 0 0 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 9 28 2 1 0 1 0 0 1 1 0 0 1 1 0 0 1 2 1 29 35 12 9 6 5 100 9 3 5 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1; 1HNMR: 88 87 s 1H | 83 83 s 1H | 67 67 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1ccn(-c2cccnc2)n1 | ir: 4 7 12 6 3 6 11 5 2 8 10 11 1 12 10 5 14 12 9 4 7 14 10 4 4 13 22 15 25 48 16 8 7 17 16 6 6 10 9 5 11 17 11 98 100 19 7 15 9 37 49 13 11 13 7 4 11 10 5 6 5 11 34 3 9 11 5 4 15 17 6 2 6 9 3 5 9 9 6 3 6 8 2 2 10 8 6 3 8 7 3 5 10 16 6 22 20 9 2 5 8 6 0 3 9 5 0 6 11 8 8 12 12 10 3 6 9 7 4 5 12 9 6 7 10 5 6 15 26 22 5 9 19 20 20 10 10 6 14 23 27 15 12 28 45 11 16 54 21 14 8 13 15 12 34 12 6 1 3 9 7 8 5 9 5 1 4 8 4 1 4 8 4 0 4 8 4 1 4 7 4 2 50 8 3 1 5 7 3 2 5 7 3 2 6 6 2 2 6 6 2 2 6 6 2 3 6 5 2 3 7 5 1 3 7 5 1 3 7 5 1 4 7 4 1 4 8 4 0 4 8 4 1 4 7 4 1 5 7 3 1 5 7 3 2 5 6 3 2 5 6 3 2 6 6 2 2 6 6 3 3 6 5 2 3 6 5 2 3 7 6 3 4 7 6 4 4 7 5 3 5 9 8 5 12 12 18 68 42 54 37 20 16 23 8 2 6 8 4 2 5 7 4 2 6 6 4 6 12 9 14 17 13 8 4 3 6 6 2 3 6 5 2 3 6 5 2 3 7 5 1 3 7 4 1 4 7 4 1 4 7 4 1 4 7 4 1 4 7 4 1 4 6 3 2 5 6 3 2 5 6 3 2 5 6 3 2 5 6 3 3 5 5 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 5 2 4 6 4 1 4 7 4 1 4 7; 1HNMR: 90 89 t 1H J 17 | 85 84 ddd 1H J 14 21 35 | 81 80 d 1H J 35 | 79 78 dt 1H J 21 73 | 78 78 m 2H | 77 76 m 2H | 76 75 dd 1H J 37 72 | 74 73 m 2H | 67 66 d 1H J 37 | 42 41 ddd 1H J 8 37 124 | 41 40 m 1H | 39 39 ddd 1H J 9 39 126 | 13 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3ccccn3)CC2)cc1 | ir: 6 5 5 6 11 3 5 2 3 3 3 1 1 2 3 1 1 1 2 1 5 8 3 5 4 4 3 7 1 8 3 4 10 10 10 7 21 24 17 14 7 6 3 5 7 2 23 3 6 3 3 1 2 8 25 20 40 16 6 0 5 4 2 1 3 7 5 9 9 29 14 6 14 2 4 0 5 11 3 19 53 37 28 41 6 6 13 11 7 4 2 1 3 7 6 1 5 5 4 11 4 3 6 6 16 8 3 3 5 4 10 5 3 7 6 9 8 4 2 3 3 2 3 2 8 5 3 6 30 3 2 3 3 2 2 12 24 14 3 5 12 8 2 5 4 5 64 6 5 5 4 6 4 11 2 9 4 24 5 1 5 7 1 2 1 1 1 2 2 1 1 2 1 0 1 2 1 1 1 1 1 1 20 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 3 1 3 3 2 1 6 5 3 4 5 6 3 9 11 10 7 24 13 55 95 87 3 6 12 18 29 13 100 50 17 21 4 7 5 4 2 4 4 3 2 7 6 4 6 7 4 3 2 3 4 2 1 3 3 1 1 1 2 1 2 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 dd 1H J 16 33 | 76 76 m 2H | 76 75 ddd 1H J 18 69 77 | 74 74 dd 1H J 14 75 | 74 73 td 1H J 50 75 | 73 72 m 2H | 71 70 m 3H | 70 69 dt 1H J 21 121 | 42 41 s 1H | 40 40 t 2H J 65 | 30 29 ddd 2H J 54 80 119 | 29 28 ddd 2H J 53 81 119 | 28 27 t 2H J 65 | 25 25 p 1H J 64 | 21 20 dddd 2H J 54 64 81 127 | 19 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1cccc(F)c1I | ir: 7 5 3 4 2 3 1 2 4 4 2 3 4 3 1 4 2 1 1 2 2 1 2 8 2 1 2 4 13 2 2 1 1 2 1 4 17 4 2 3 3 2 4 7 14 14 34 59 77 49 6 11 3 2 2 2 1 0 2 2 2 5 4 4 18 7 2 2 1 0 1 2 9 1 2 4 2 1 1 2 1 5 6 4 7 2 3 3 2 5 17 5 3 6 5 3 4 4 5 3 3 4 11 34 26 4 2 9 2 1 2 2 1 2 3 1 2 5 8 10 44 19 9 3 2 5 7 5 3 11 11 7 10 5 3 2 2 3 17 41 33 10 15 31 59 23 10 5 0 3 2 0 1 3 3 100 7 13 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 2 2 3 6 7 2 2 3 7 8 11 18 11 14 74 65 4 5 6 3 0 3 4 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 td 1H J 52 76 | 72 71 dq 1H J 10 75 | 70 70 ddd 1H J 13 79 102 | 38 37 d 2H J 9 | 37 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1CCC1c1c(F)cccc1F | ir: 2 3 3 2 2 2 2 2 3 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 3 5 2 2 2 2 2 6 2 3 13 4 3 4 4 43 12 10 4 6 3 3 2 2 3 5 9 2 6 12 9 9 6 8 12 4 5 3 2 2 2 3 4 3 3 3 4 5 3 4 3 3 3 6 6 3 2 2 2 2 3 4 2 4 5 5 2 2 3 4 6 2 3 2 2 4 4 2 2 2 2 2 2 2 2 2 2 2 3 2 3 4 4 12 6 3 3 2 3 3 6 10 15 24 14 11 8 11 6 9 2 2 2 2 3 2 2 2 2 2 2 2 2 0 16 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 3 3 3 2 2 3 16 70 9 5 3 2 2 4 2 2 2 2 2 3 3 19 14 10 8 7 5 4 1 100 50 2 4 3 2 2 3 3 1 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 74 73 tt 1H J 51 79 | 70 70 m 2H | 35 35 qt 1H J 36 48 | 33 32 m 1H | 23 22 m 1H | 20 19 m 2H | 18 18 d 2H J 46 | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)CCCCC(O)c1ccc(-c2ccc(Cl)cc2)cc1 | ir: 2 2 2 2 2 3 2 3 3 4 4 4 2 4 7 3 3 5 6 4 3 3 2 3 2 4 3 4 6 4 6 5 4 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 4 5 20 10 5 4 4 2 2 2 2 2 2 2 1 3 2 4 4 4 3 2 2 2 3 6 2 2 2 2 1 2 2 2 7 12 7 6 3 9 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 2 2 1 2 2 3 3 3 3 2 2 3 3 3 2 2 5 2 1 2 2 2 1 2 2 2 1 2 2 2 2 5 47 4 3 3 2 1 1 6 6 2 5 19 19 13 100 25 7 11 4 0 1 4 2 0 1 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 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2 2 2 2 3 2 3 5 3 2 2 2 2 5 2 8 15 8 4 3 3 2 2 3 15 3 2 2 2 2 2 3 5 9 8 3 2 2 2 2 2 2 2 2 3 2 4 32 28 4 3 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 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 1 1 2 1 1; 1HNMR: 76 76 m 2H | 75 75 d 4H J 8 | 73 73 m 2H | 61 60 s 2H | 45 45 td 1H J 56 65 | 29 29 d 1H J 55 | 22 22 t 2H J 80 | 20 19 dtd 1H J 62 88 141 | 17 16 m 3H | 16 14 dqd 1H J 78 87 135 | 14 12 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCc1c(F)ccc(F)c1F | ir: 2 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 1 2 4 5 30 49 5 2 2 2 1 1 1 1 0 1 2 2 1 1 2 1 1 3 2 2 0 1 4 1 2 4 4 3 4 6 10 28 37 22 33 7 11 6 7 4 5 4 3 2 1 2 2 2 1 1 1 0 1 3 3 2 1 2 1 1 1 1 1 1 1 1 1 4 2 1 2 4 1 1 0 1 1 3 1 1 1 1 1 1 2 23 8 2 1 1 1 2 1 1 0 1 3 3 1 1 0 1 1 4 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 3 4 1 4 3 2 3 1 5 6 4 7 5 8 41 19 10 4 4 6 4 28 100 32 6 3 2 3 1 2 1 2 2 1 2 2 2 4 4 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 ddt 1H J 48 88 99 | 70 69 ddd 1H J 47 88 101 | 39 38 m 2H | 30 29 m 2H | 21 20 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccccc1)N(CCO)CCO | ir: 10 3 4 5 4 3 4 12 4 17 7 10 2 5 5 6 5 7 5 5 5 7 4 3 5 4 5 2 5 3 6 3 2 1 2 2 3 5 4 17 8 6 13 19 100 37 17 13 4 3 5 5 2 2 1 1 1 2 1 2 1 2 1 3 4 3 2 3 11 3 1 1 1 1 3 1 2 3 3 3 3 2 1 3 6 15 4 5 11 29 53 26 21 8 15 33 20 11 6 8 6 4 5 5 20 9 3 1 1 1 1 1 4 3 2 2 1 2 3 2 1 1 2 1 1 1 3 1 1 2 2 2 4 2 3 9 3 1 1 1 1 2 4 1 2 5 6 10 27 7 5 13 45 42 28 3 5 1 1 3 9 16 4 0 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 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 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 2 2 2 3 2 2 3 2 1 2 9 9 7 12 46 11 20 8 14 20 17 21 92 51 9 6 5 4 7 5 3 3 3 2 2 5 17 19 10 36 14 8 6 4 5 2 1 2 2 2 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 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; 1HNMR: 82 81 s 1H | 75 74 m 2H | 73 72 m 2H | 70 70 tt 1H J 11 68 | 38 37 dd 2H J 54 70 | 37 37 dt 4H J 53 62 | 35 34 t 4H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc2c(n1)CCCC2 | ir: 26 11 0 11 20 11 2 13 19 8 1 12 18 8 3 14 18 7 2 13 17 5 4 17 16 6 7 27 33 19 6 18 15 3 9 21 18 7 8 18 13 2 7 18 13 2 22 21 31 3 11 30 31 28 27 53 17 19 14 22 9 1 11 20 13 3 12 18 9 3 12 17 7 3 13 16 6 4 14 16 6 4 14 15 9 6 16 24 10 10 16 14 4 8 21 16 5 7 17 12 3 7 17 11 2 8 17 11 1 11 20 12 0 21 28 21 2 12 22 12 2 12 19 10 4 13 18 8 4 14 16 7 5 14 18 100 28 38 21 8 5 14 15 6 7 47 25 15 8 21 62 36 10 16 13 4 10 24 25 3 8 17 11 2 8 18 10 1 9 18 10 1 10 18 9 1 10 17 8 2 11 17 8 3 11 16 7 3 12 15 7 4 13 15 6 5 13 14 6 6 14 14 5 6 14 13 4 6 15 12 4 7 16 12 3 8 16 11 3 8 17 11 2 9 17 10 2 9 18 9 2 10 17 9 2 11 16 8 3 11 16 8 4 12 15 7 4 12 15 7 5 13 14 6 5 13 13 6 6 14 13 5 7 15 13 5 7 15 12 5 8 16 12 5 11 19 15 6 10 17 12 3 11 25 21 17 20 41 34 14 14 21 10 4 11 16 8 5 12 15 8 4 12 14 7 5 12 14 7 5 13 13 6 6 13 13 6 7 13 12 5 7 14 12 5 8 14 11 4 8 15 11 4 9 15 10 4 9 16 10 3 9 16 9 3 10 16 9 4 10 15 9 4 11 15 8 5 11 14 8 5 12 14 7 6 12 13 7 6 12 13 6 7 13 12 6 7 13 12 6 8 14 11 5 8 14 11 5 8 14 10 4 9 15 10 4 9 15 10 4; 1HNMR: 78 77 dt 1H J 9 81 | 74 73 d 1H J 82 | 28 27 m 4H | 19 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(NCc2cccc(Cl)c2)nc2nc[nH]c12 | ir: 3 6 5 11 9 3 16 7 6 6 3 9 2 4 6 10 6 15 7 3 1 3 3 5 5 8 6 4 4 3 6 3 2 4 3 1 3 2 3 8 4 27 88 12 5 9 13 33 4 5 2 4 2 3 1 2 1 3 4 3 3 2 3 2 2 2 1 10 2 1 2 2 2 3 2 2 3 3 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 3 3 2 3 4 2 1 1 1 1 1 1 2 1 4 5 3 2 1 1 1 2 2 7 5 2 3 3 2 2 1 0 1 2 12 4 1 1 1 2 12 9 24 13 11 2 3 6 14 17 10 26 5 3 3 6 100 7 8 3 2 5 14 3 0 1 2 1 0 1 1 1 0 1 1 0 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 4 30 3 3 1 1 1 1 2 2 3 2 2 1 1 2 1 1 6 11 13 3 5 3 3 1 37 47 14 11 5 29 10 3 1 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 d 1H J 82 | 74 73 ddd 1H J 14 21 78 | 73 72 m 4H | 69 69 s 2H | 66 66 t 1H J 52 | 48 48 dt 2H J 8 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)N(NC(=O)c1c(C)c(=O)[nH]c2ccccc12)c1ccccc1 | ir: 4 1 0 18 9 10 5 4 0 5 21 7 1 2 2 2 6 3 2 4 1 1 2 12 2 4 11 12 16 3 10 7 5 21 1 2 7 10 7 28 53 18 17 44 24 14 13 2 1 1 4 2 2 3 2 4 7 1 0 1 1 3 2 2 1 0 1 5 7 2 9 2 2 1 1 2 7 3 4 1 1 0 1 2 0 0 1 1 1 8 13 2 2 1 7 7 4 2 4 4 1 1 2 11 9 2 1 2 1 1 22 17 6 1 0 1 1 1 1 4 2 2 3 1 2 4 7 1 2 9 12 11 2 2 4 26 5 10 4 4 3 4 5 11 48 43 18 100 7 48 39 8 9 23 64 43 71 3 2 21 10 1 2 3 3 21 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 1 3 4 10 9 9 9 62 11 12 8 4 2 3 2 2 1 1 1 1 1 2 3 1 2 2 3 7 7 15 12 38 78 37 19 7 2 3 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 dd 1H J 17 82 | 76 75 dd 1H J 16 79 | 75 75 m 3H | 74 74 m 3H | 73 73 m 3H | 72 72 dd 1H J 15 81 | 38 38 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)O | ir: 5 4 3 2 1 1 1 2 2 4 2 1 1 2 5 3 2 2 2 6 9 27 9 7 3 2 2 7 5 7 14 7 4 3 2 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 2 3 1 1 0 1 1 0 1 1 1 1 1 1 3 8 8 8 3 1 1 1 1 1 2 1 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 2 1 1 1 4 3 11 5 5 3 3 1 1 1 2 3 2 2 1 1 1 0 1 1 1 1 1 4 6 26 16 13 4 5 2 11 4 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 1 0 0 1 1 1 3 3 2 1 2 6 2 1 1 1 1 1 0 1 2 1 1 59 100 4 1 1 0 1 1 1 0 1 1 1 2 3 5 14 10 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 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: 69 68 d 1H J 88 | 48 48 d 1H J 88 | 43 42 p 2H J 63 | 14 14 s 8H | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1 | ir: 2 1 2 1 3 4 2 2 5 3 2 8 15 6 7 3 9 5 4 9 7 26 100 3 5 14 5 40 16 14 8 3 7 7 5 2 1 6 8 32 82 47 56 29 8 6 6 6 2 0 2 3 2 0 4 3 3 3 6 3 1 1 2 2 2 1 9 3 3 9 3 14 1 3 2 4 2 13 81 32 3 3 3 5 3 3 3 3 7 61 3 2 1 2 2 4 2 11 2 3 2 1 2 1 1 3 3 1 3 5 3 1 1 2 3 14 2 4 2 4 3 5 8 3 4 3 2 2 1 6 3 2 1 3 7 53 3 3 4 1 5 11 30 46 12 19 16 49 7 72 2 18 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 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 1 1 4 3 4 3 3 11 15 19 26 26 8 5 4 3 3 3 4 14 60 4 0 2 2 1 1 1 1 1 1 2 2 4 19 27 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 95 s 1H | 74 72 m 11H | 68 67 d 1H J 91 | 51 51 s 2H | 43 42 dt 1H J 69 91 | 32 31 ddt 1H J 9 69 141 | 29 28 ddt 1H J 9 69 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)N[C@H]1CCc2ccc(OC)cc2[C@H]1Cc1cccc(Cl)c1 | ir: 6 2 2 5 7 4 5 5 5 2 3 3 5 4 1 3 4 3 3 5 6 5 5 5 10 12 11 12 6 8 10 14 19 16 16 21 18 14 7 7 8 7 7 6 7 9 17 34 7 1 6 8 6 8 13 5 4 2 5 6 8 1 5 9 7 16 18 25 10 20 14 9 5 1 4 6 3 3 4 4 2 2 3 3 2 4 14 19 3 3 6 5 6 4 8 12 7 7 6 6 2 4 10 7 3 3 8 4 1 3 8 4 1 9 17 10 15 18 7 15 5 10 5 10 9 11 8 4 2 4 5 2 1 4 4 2 0 5 8 22 11 10 11 10 28 73 100 21 8 4 7 28 13 4 11 5 4 5 3 5 2 5 4 11 6 5 3 1 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 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 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 3 2 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 4 1 2 5 3 4 5 7 7 6 5 5 6 5 13 16 18 14 22 55 27 20 13 7 5 5 5 8 2 1 3 3 2 1 4 5 3 3 5 8 17 13 19 15 25 19 6 5 2 2 4 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 4 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 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; 1HNMR: 73 73 m 2H | 73 72 tt 1H J 9 22 | 72 71 dddd 1H J 8 20 29 73 | 70 69 dt 1H J 9 84 | 67 67 m 2H | 59 58 d 1H J 88 | 39 38 dddd 1H J 34 50 62 86 | 38 38 s 2H | 35 34 tdd 1H J 7 49 79 | 32 31 ddt 1H J 9 79 139 | 30 29 dddd 1H J 8 61 88 150 | 29 28 m 2H | 23 22 m 2H | 22 21 m 1H | 19 18 ddt 1H J 61 88 137 | 11 10 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=NC2(NC1=S)c1cc(Br)ccc1CC21CCOCC1 | ir: 2 2 2 6 1 12 2 1 0 1 2 1 1 2 5 1 1 6 2 1 1 4 2 1 1 1 1 1 1 3 1 8 3 1 3 6 37 5 2 0 1 2 1 0 2 2 1 3 2 7 20 11 2 5 6 68 12 32 5 6 6 12 5 3 12 33 10 23 3 10 15 5 3 11 10 4 6 8 5 11 34 6 4 1 3 2 1 1 4 14 43 10 84 33 35 41 16 31 1 3 7 47 4 3 2 7 24 13 6 8 3 5 14 9 23 32 37 57 65 26 100 17 12 7 14 14 24 37 27 5 9 5 4 3 2 2 30 21 4 3 3 5 6 16 2 2 6 1 1 13 0 4 4 4 2 1 1 1 1 2 2 0 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 2 2 1 2 8 10 9 3 12 21 20 20 18 9 7 9 12 15 24 48 61 63 43 56 6 6 5 5 1 3 2 10 25 72 71 10 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 s 1H | 76 76 d 1H J 21 | 74 74 dd 1H J 22 75 | 72 72 dt 1H J 8 75 | 38 38 ddd 2H J 24 51 112 | 37 36 ddd 2H J 25 51 114 | 28 28 d 2H J 7 | 24 24 s 2H | 22 21 ddd 2H J 24 51 146 | 19 19 ddd 2H J 24 50 147 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C(=O)OC(C)(C)C)c1ccc(Br)cn1 | ir: 9 23 7 11 12 5 4 6 1 3 7 3 4 6 2 2 16 1 1 1 1 1 2 2 3 7 3 3 1 1 1 1 1 1 7 9 4 20 10 1 1 1 1 1 2 2 1 3 1 1 7 11 9 2 1 13 2 2 2 2 1 2 1 2 1 0 1 1 0 64 3 1 1 1 2 1 1 1 1 14 3 0 1 1 5 1 1 1 1 8 1 1 0 1 1 1 1 1 1 1 15 0 5 8 1 1 1 1 0 1 3 4 18 2 2 3 3 3 3 18 6 10 13 28 11 20 4 7 10 16 4 6 4 4 5 4 51 16 6 1 2 2 1 2 1 1 2 4 9 1 100 6 28 1 3 3 3 3 10 43 10 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 2 3 3 2 0 2 2 1 1 2 1 2 2 5 16 13 6 6 13 32 8 1 1 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; 1HNMR: 83 83 d 1H J 19 | 77 77 dd 1H J 19 87 | 74 73 d 1H J 87 | 40 39 q 2H J 81 | 14 14 s 8H | 14 13 t 3H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=Cc2cc(Cl)c(O)c(Cl)c2OC1C(F)(F)F | ir: 3 4 2 2 2 2 2 5 1 2 2 2 2 6 2 2 1 2 2 2 1 3 8 2 11 1 2 4 4 3 5 2 2 2 2 4 2 2 2 2 2 3 3 0 23 3 2 2 3 2 2 2 2 2 4 2 2 2 6 2 2 1 3 3 2 2 2 3 3 5 4 4 2 7 4 2 3 3 2 2 2 2 4 10 4 2 5 7 14 9 3 2 2 2 2 2 2 2 2 6 2 9 12 3 1 2 2 2 3 2 5 24 7 4 4 4 5 6 2 3 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 2 9 2 2 2 2 2 2 2 13 1 13 1 2 2 2 13 2 2 3 6 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 1 2 2 2 1 2 2 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 3 2 2 2 2 5 2 4 29 6 3 2 1 2 3 2 100 2 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 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 79 79 d 1H J 18 | 75 74 s 1H | 70 70 s 1H | 53 52 qd 1H J 17 115 | 43 42 q 2H J 71 | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1[nH]n(C2CCCC2)c2nc(=S)[nH]c(=O)c1-2 | ir: 11 10 11 10 11 12 12 19 15 12 9 11 11 10 10 12 14 11 14 12 12 10 10 12 11 10 10 11 11 9 10 12 12 10 10 10 10 9 9 10 10 10 11 11 10 12 10 9 10 14 11 4 12 28 100 100 13 0 12 17 11 5 11 14 9 6 11 14 9 8 11 12 9 8 11 12 9 8 10 11 9 8 11 11 9 8 11 11 9 9 11 11 10 11 11 10 8 10 10 32 8 9 12 10 8 12 18 12 12 12 14 13 14 17 16 15 12 14 14 13 8 11 13 10 8 11 11 9 8 10 17 26 16 11 11 9 8 10 11 9 9 12 13 15 23 11 10 9 9 11 13 15 10 12 17 22 10 11 12 14 31 76 14 7 10 12 10 8 10 12 10 7 10 12 9 8 10 11 9 8 10 11 9 8 10 11 9 8 10 11 9 8 10 11 9 8 10 10 9 9 10 10 9 9 11 10 8 9 11 10 8 9 11 10 9 9 11 10 8 9 11 10 8 9 11 10 8 10 11 9 8 10 11 9 8 10 11 9 8 10 11 9 8 10 11 9 8 10 11 9 9 10 10 9 9 10 10 9 9 10 10 9 9 11 10 9 9 11 11 9 10 11 12 10 11 15 12 11 12 13 12 10 11 17 15 11 11 13 10 8 10 11 9 8 10 11 9 8 10 11 9 9 10 10 10 9 11 13 10 11 24 13 75 34 30 17 11 11 12 14 9 10 11 10 9 9 11 10 8 9 11 10 8 9 11 10 8 10 11 10 8 10 11 9 8 10 11 9 8 10 11 9 8 10 11 9 8 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 11 10 8 9 11 10 8 9 11 10 8; 1HNMR: 81 80 s 1H | 41 40 p 1H J 46 | 29 28 q 2H J 74 | 22 21 m 2H | 19 18 m 1H | 18 17 m 2H | 17 16 m 2H | 12 11 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NC1(C(=O)OC)CC1 | ir: 2 18 9 10 7 4 17 8 5 3 4 3 5 6 9 3 3 2 1 1 2 1 2 4 5 3 6 6 20 39 51 8 53 21 21 9 8 6 2 4 1 2 1 1 13 3 2 4 1 2 2 1 2 0 4 1 1 1 1 4 2 1 1 2 8 8 1 1 0 0 1 1 0 0 2 23 2 2 3 7 1 0 1 1 1 3 3 2 6 3 0 0 1 1 7 34 19 6 4 2 0 1 1 1 2 1 1 2 0 1 1 1 0 1 3 9 0 3 3 3 3 2 2 4 3 8 4 3 3 3 2 1 1 1 1 1 1 2 4 3 9 21 51 48 26 19 32 14 10 62 9 15 16 4 6 2 1 1 1 1 3 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 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 5 8 1 5 1 1 2 3 5 26 8 3 5 1 1 1 0 1 0 1 2 2 2 3 1 2 2 5 4 5 31 100 7 7 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; 1HNMR: 53 53 s 1H | 37 37 s 3H | 37 37 s 3H | 19 18 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc(F)cc(F)c2)S1 | ir: 2 2 2 2 2 2 4 3 2 3 3 9 2 2 2 2 4 3 2 3 2 3 2 3 3 2 2 2 2 4 3 11 6 15 7 4 12 4 4 9 6 12 27 36 19 7 5 29 12 42 16 4 3 4 8 8 6 4 5 0 2 2 2 3 3 4 19 23 12 14 2 3 2 2 2 2 8 8 3 2 6 5 6 2 2 2 4 2 2 2 2 2 2 2 3 2 22 1 2 2 5 5 1 13 4 2 1 3 3 3 2 3 2 2 2 5 2 2 3 3 7 3 15 10 5 11 7 5 3 2 10 8 3 3 6 5 2 2 1 2 2 2 24 26 18 6 4 2 2 3 2 17 2 3 2 1 3 9 25 49 47 0 2 5 3 0 1 3 2 0 1 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 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 4 2 9 26 16 14 100 16 4 9 8 5 3 2 2 2 2 2 2 2 2 2 1 2 2 2 2 15 3 1 52 26 1 4 3 1 2 2 2 1 1 2 2 3 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 90 90 s 1H | 87 87 s 1H | 78 78 m 3H | 75 74 m 5H | 70 69 tt 1H J 22 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)NC(=O)C1c2ccccc2Oc2ccccc21 | ir: 2 1 1 2 4 1 1 2 2 2 4 2 2 2 4 5 5 2 4 4 2 1 1 3 5 4 2 2 1 2 1 3 6 4 2 4 3 16 2 5 25 6 49 87 5 3 5 2 4 2 5 7 9 40 26 7 17 22 37 19 13 9 7 1 2 2 2 2 2 12 8 4 2 2 2 7 3 1 1 1 1 1 1 1 5 2 1 1 2 6 10 2 2 1 1 1 2 1 1 3 0 1 1 1 1 1 1 1 1 1 2 2 1 5 4 3 1 3 4 2 2 1 1 1 2 1 1 1 1 1 1 3 2 1 1 2 32 16 3 2 8 1 4 3 4 5 4 14 38 32 63 31 9 6 6 3 2 3 2 0 3 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 2 3 2 2 4 8 6 4 9 100 49 4 2 3 1 0 2 3 1 0 1 1 1 1 1 1 1 0 2 5 1 10 8 8 27 7 3 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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: 95 95 s 1H | 75 74 ddd 1H J 6 14 79 | 74 73 ddd 1H J 7 15 78 | 74 73 ddd 2H J 13 73 80 | 72 71 td 2H J 12 76 | 70 70 dd 2H J 12 81 | 50 49 d 1H J 9 | 23 22 t 2H J 64 | 16 15 qt 2H J 64 76 | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1ccc(CCC2(Cn3ccnc3)OCC(CCCC)O2)cc1 | ir: 3 1 1 3 4 2 2 3 3 2 1 5 7 5 4 2 3 1 1 2 4 2 3 5 3 1 1 2 2 1 3 3 3 3 4 8 6 4 5 6 12 20 5 3 5 5 7 10 4 5 9 11 7 3 5 11 35 12 4 3 2 1 2 3 16 6 7 10 5 3 4 5 7 6 3 3 5 2 2 2 2 2 4 14 8 7 11 20 14 4 7 4 15 26 11 6 7 13 15 7 2 4 7 10 9 25 23 21 35 19 21 7 9 6 28 20 24 25 15 9 14 14 12 10 8 5 7 12 5 3 4 5 4 7 7 6 7 3 3 1 1 2 3 1 1 3 3 9 28 15 4 2 9 4 2 1 2 2 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 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 3 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 0 1 3 4 4 5 8 9 11 27 16 10 5 10 15 11 6 8 41 51 17 26 100 25 12 7 21 17 20 21 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1; 1HNMR: 77 76 dp 1H J 8 18 | 71 71 ddt 1H J 8 17 27 | 71 70 m 3H | 68 68 m 2H | 44 43 dt 1H J 9 140 | 41 40 m 2H | 40 40 m 3H | 38 37 dd 1H J 41 115 | 29 28 m 1H | 27 26 m 1H | 23 22 dt 1H J 73 146 | 20 19 dt 1H J 72 145 | 18 17 m 3H | 16 14 m 4H | 14 13 m 3H | 10 9 t 3H J 70 | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1nn(C2CCCNC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 | ir: 9 5 3 9 9 11 3 9 11 6 14 8 6 9 3 4 6 12 8 15 31 20 2 4 4 2 3 6 9 3 1 3 3 2 2 4 4 2 3 4 5 9 23 30 7 4 10 9 4 3 4 7 11 9 3 7 3 1 4 9 10 9 6 6 6 22 7 4 4 4 5 6 5 16 6 6 4 4 4 4 3 4 10 11 100 8 9 4 2 3 7 6 2 2 6 4 3 4 7 13 4 3 7 5 1 4 5 5 12 4 5 5 6 13 11 11 13 30 14 5 0 7 10 9 14 13 17 8 4 4 4 2 3 5 7 4 13 6 18 6 1 3 6 2 1 4 8 1 3 7 4 4 2 3 3 1 9 3 2 1 2 5 2 1 2 3 2 1 2 4 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 2 3 1 1 3 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 1 1 2 3 1 1 2 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 3 2 4 7 12 3 3 4 3 3 5 8 11 12 10 47 12 7 4 4 2 2 3 4 2 1 3 3 2 1 3 3 2 7 22 65 4 4 3 3 2 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 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 84 83 dd 1H J 14 82 | 80 80 dd 1H J 13 70 | 76 76 m 1H | 76 75 ddd 1H J 13 75 88 | 50 49 s 2H | 48 47 tt 1H J 17 34 | 38 37 m 8H | 34 33 ddd 1H J 18 44 134 | 31 30 ddd 1H J 17 43 134 | 30 29 tt 1H J 34 44 | 29 28 dddd 1H J 25 34 50 135 | 28 28 dddd 1H J 24 33 49 134 | 21 20 dddd 1H J 34 53 77 144 | 20 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn2ccc(NC(=O)c3cc4cc(F)ccc4n3Cc3cccc(F)c3)cc2n1 | ir: 4 6 4 3 2 2 6 3 2 1 1 2 1 1 1 3 2 1 0 1 2 2 1 1 2 1 1 1 1 1 1 12 1 1 1 5 3 2 2 4 11 9 2 2 3 1 20 17 10 4 4 25 2 2 19 4 2 3 5 5 4 1 2 2 1 2 6 9 7 5 2 2 10 3 2 19 3 11 4 3 1 3 3 1 1 1 1 5 4 10 14 5 6 9 14 5 2 4 8 7 2 1 2 2 2 1 9 8 6 4 5 12 16 4 1 1 2 4 2 2 0 7 2 6 9 2 3 2 4 1 2 2 2 5 2 2 3 3 7 4 16 3 5 34 24 2 1 6 1 2 13 2 25 0 5 2 1 1 0 1 3 0 0 2 1 0 1 1 1 5 3 2 1 5 3 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 3 6 1 1 1 2 2 3 2 3 0 1 2 6 7 9 31 19 100 52 7 16 4 2 2 1 2 1 1 1 1 1 0 1 1 1 1 1 1 2 4 14 4 10 3 1 2 2 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; 1HNMR: 91 90 d 1H J 77 | 78 77 t 1H J 8 | 76 76 d 1H J 17 | 75 75 m 2H | 73 72 m 2H | 72 71 m 2H | 71 70 m 4H | 57 57 t 2H J 8 | 24 23 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)c1ccc(F)cc1 | ir: 7 2 3 4 5 2 1 5 4 6 4 4 46 25 25 9 5 2 1 6 7 1 1 1 2 1 0 2 2 0 1 3 7 2 8 3 2 1 1 2 2 2 1 2 1 2 2 2 2 0 5 5 4 15 100 86 83 22 4 10 5 2 4 4 1 0 1 2 1 2 3 2 1 1 1 2 1 1 2 2 1 0 1 2 0 1 6 5 6 2 2 2 1 1 2 2 1 3 4 2 0 2 3 4 0 1 2 1 0 1 3 1 0 2 3 4 5 23 29 5 5 4 6 5 25 19 26 10 12 16 13 8 7 2 2 2 1 1 1 2 3 4 25 19 40 6 3 4 12 21 11 13 4 4 2 1 1 2 1 0 1 2 2 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 4 4 3 2 1 2 1 1 2 4 4 4 6 18 17 23 89 88 67 12 3 3 3 3 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 m 2H | 72 72 m 2H | 16 16 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cnc(N2CCN(C(=O)c3ccc(N4CCN(C)C4=O)cc3F)CC2)c(C)c1 | ir: 3 4 6 3 2 7 5 4 1 3 3 5 2 3 3 3 1 4 6 6 2 5 3 3 2 3 4 3 3 3 4 3 4 4 9 7 62 16 25 11 5 7 3 4 2 6 4 1 3 6 3 1 3 6 13 1 5 4 4 2 3 4 3 4 5 7 5 4 3 5 4 2 5 3 2 4 5 4 2 1 2 3 2 1 6 5 6 8 10 10 5 5 5 5 6 8 10 4 3 3 3 4 2 4 8 5 9 4 5 2 3 11 12 5 5 6 4 7 4 19 24 8 3 5 7 10 18 7 10 6 4 4 4 23 4 13 8 5 9 68 24 4 1 5 4 5 6 16 8 6 8 7 7 10 25 19 4 3 2 4 6 7 100 8 3 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 2 3 4 3 2 3 5 4 6 12 7 14 51 12 7 4 2 2 3 2 1 2 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 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; 1HNMR: 79 79 dt 1H J 8 18 | 77 76 dd 1H J 49 82 | 75 74 m 2H | 72 71 m 1H | 39 39 m 2H | 37 37 m 4H | 37 36 m 6H | 30 30 s 2H | 28 27 qt 2H J 9 77 | 22 22 s 2H | 14 13 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C#C/C=C/c2ccc(C=O)cc2)cc1 | ir: 7 4 4 7 5 5 0 8 19 11 2 26 51 37 27 23 9 2 2 2 1 1 2 1 1 1 1 1 1 5 9 24 6 2 6 3 1 1 1 2 15 8 5 3 3 3 4 10 2 8 4 39 98 14 7 4 18 33 18 5 4 2 3 2 2 0 2 4 4 43 4 17 29 30 23 5 3 6 2 2 2 1 2 1 2 2 10 12 9 2 1 1 1 1 1 2 7 11 48 41 13 8 4 4 41 29 3 2 0 2 3 1 0 2 10 48 26 5 14 10 17 4 1 5 19 39 6 9 1 3 60 3 2 1 1 2 2 4 3 3 5 24 19 100 19 34 9 41 22 7 12 7 8 7 4 1 4 2 1 3 2 1 2 0 1 6 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 4 1 1 1 1 3 2 1 2 3 3 2 5 8 28 39 79 95 38 17 36 6 5 2 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 100 99 s 1H | 80 80 m 2H | 79 78 m 2H | 76 75 m 4H | 69 68 dd 1H J 9 135 | 65 64 d 1H J 136 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2cc(OCC3CCCNC3)c3c(Br)cnn3c2)cn1 | ir: 0 2 5 4 0 5 8 12 6 8 16 42 100 22 11 6 5 4 3 5 8 8 6 6 7 7 7 11 4 5 8 9 10 10 5 20 3 6 9 6 4 6 4 3 3 1 7 7 8 14 8 4 5 7 8 8 8 6 3 13 7 22 9 72 28 9 7 9 5 4 9 19 5 18 12 3 3 7 8 20 18 8 3 2 2 2 2 1 1 2 4 7 13 2 3 3 12 68 6 2 1 5 37 11 5 6 6 7 10 14 18 22 15 25 17 38 32 27 14 30 21 20 13 15 3 13 15 22 5 8 7 6 14 6 6 7 3 4 3 2 4 4 1 1 1 1 2 3 6 74 10 24 22 5 3 1 4 5 1 11 1 3 1 0 1 3 3 8 5 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 0 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 2 2 4 2 2 4 6 4 3 3 4 4 3 4 5 9 7 3 7 8 22 39 18 12 6 6 4 3 3 3 2 2 3 2 4 5 21 55 29 28 23 4 2 2 1 1 1 1 1 0 1 1 1 1 0 0 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0; 1HNMR: 86 86 d 1H J 13 | 81 81 s 1H | 79 79 s 1H | 74 74 s 1H | 72 71 d 1H J 15 | 43 42 dd 1H J 51 112 | 41 40 dd 1H J 51 112 | 40 39 s 3H | 37 37 tt 1H J 40 48 | 31 30 dt 1H J 47 125 | 29 27 m 3H | 22 21 tp 1H J 49 62 | 18 17 dddd 1H J 56 63 82 138 | 17 16 dqd 1H J 28 56 137 | 16 15 dqd 1H J 28 55 137 | 15 14 dddd 1H J 56 63 82 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC(OCCCC)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C | ir: 3 2 1 3 2 3 4 4 2 4 5 5 5 4 6 3 5 12 11 10 15 21 10 7 6 4 5 3 4 5 1 1 2 2 2 3 5 5 8 6 6 12 8 5 5 2 5 4 4 3 6 4 5 1 2 2 3 10 6 4 9 3 4 6 2 1 4 4 9 6 2 5 3 4 5 3 3 4 4 25 29 10 7 4 3 2 2 1 1 1 2 2 2 3 3 4 3 2 6 8 3 3 2 1 1 1 4 3 4 3 5 15 11 4 8 12 8 6 9 7 7 5 4 4 3 4 13 8 4 7 6 9 13 13 14 5 2 1 1 1 3 2 4 10 13 33 14 11 6 2 1 1 1 1 1 1 0 1 1 1 1 2 1 1 1 3 2 2 3 16 37 46 18 1 2 3 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 1 0 0 0 1 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 0 0 1 1 0 1 1 2 1 1 0 2 2 2 3 2 1 2 2 2 2 8 2 2 1 2 1 1 4 12 7 2 2 2 1 4 9 16 28 100 29 19 5 6 3 6 24 43 14 40 20 9 2 1 1 1 0 1 1 0 1 1 0 0 0 1 1 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 t 1H J 37 | 68 68 s 1H | 67 66 d 1H J 97 | 63 63 s 2H | 49 49 d 2H J 54 | 45 45 d 1H J 53 | 38 37 p 1H J 56 | 37 36 m 1H | 37 36 m 2H | 35 35 dt 2H J 69 112 | 32 31 m 2H | 18 13 m 16H | 10 9 d 3H J 69 | 9 8 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCNC2)c1 | ir: 4 4 4 6 6 2 2 0 2 6 4 2 1 1 0 1 0 1 1 1 1 1 2 4 4 2 6 4 2 4 2 3 6 3 5 17 13 2 4 8 14 24 9 18 11 22 5 22 89 33 15 10 24 9 31 16 11 6 3 5 6 7 19 6 4 6 7 2 6 12 12 4 4 4 7 6 9 2 6 1 1 1 1 1 1 1 8 3 2 3 6 3 2 2 3 5 8 4 2 2 2 4 2 5 5 5 20 31 12 8 5 5 3 6 16 7 2 2 14 7 6 3 3 3 5 3 1 2 3 4 3 2 5 2 1 1 14 10 10 22 3 1 1 6 3 30 8 6 28 33 22 12 13 5 55 12 27 6 3 12 18 8 10 4 6 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 0 1 1 1 1 2 2 2 2 2 9 2 13 100 18 23 6 2 2 1 2 1 1 1 0 1 1 1 1 3 2 5 30 12 3 3 5 60 64 19 5 4 1 2 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 96 s 1H | 91 91 d 1H J 79 | 88 88 dd 1H J 13 80 | 86 86 d 1H J 19 | 79 79 d 1H J 85 | 78 78 dd 1H J 15 82 | 77 76 m 2H | 72 71 m 2H | 70 69 dd 1H J 9 20 | 47 46 tt 1H J 18 38 | 33 32 m 1H | 31 30 m 1H | 30 29 m 4H | 24 23 tt 1H J 28 38 | 23 22 dtd 1H J 24 41 138 | 20 19 m 1H | 13 12 dd 6H J 7 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(N2CCN(C(=O)c3ccc(Br)cc3F)CC2)c(C)c1 | ir: 14 16 12 5 2 5 9 6 4 3 7 4 2 11 7 3 11 16 8 6 4 2 17 2 1 2 2 1 2 3 4 2 8 10 23 14 19 76 29 19 37 24 4 1 3 3 2 4 2 4 2 0 2 19 14 56 10 5 7 5 22 6 3 6 5 15 31 43 8 15 6 1 4 4 2 2 2 4 1 16 5 4 14 37 22 8 25 15 7 8 7 2 17 2 2 3 7 30 7 5 8 8 9 8 8 21 11 8 4 7 48 3 5 13 9 6 11 14 17 8 9 11 8 31 49 21 15 21 14 23 20 12 23 18 6 6 7 6 30 100 14 6 8 2 7 9 18 41 13 8 72 15 30 21 59 8 4 2 2 5 48 5 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 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 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 5 3 4 8 5 2 7 8 7 2 4 3 5 8 9 6 25 56 22 5 6 5 4 5 2 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 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 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 78 78 q 1H J 10 | 77 77 dd 1H J 51 84 | 75 74 m 2H | 71 71 m 1H | 37 37 m 4H | 37 36 m 4H | 24 23 d 3H J 8 | 22 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(NC(=O)CN(CC(=O)NCC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C)C(C)C | ir: 8 7 4 16 4 6 5 2 5 7 9 13 16 17 7 6 4 3 3 2 7 9 10 12 8 9 19 9 16 11 20 10 28 25 28 16 36 23 24 14 6 6 3 8 5 4 3 2 3 4 4 4 10 6 40 19 11 10 4 2 2 1 3 2 1 4 8 3 3 7 1 1 1 2 1 2 3 1 1 1 2 1 1 4 3 3 1 2 1 1 1 1 1 1 2 3 2 4 5 2 4 3 1 3 6 8 2 2 5 3 6 6 3 2 1 4 4 9 5 12 28 29 37 28 10 21 17 22 15 10 17 27 10 3 1 2 3 2 3 9 22 32 8 15 11 30 61 100 75 23 9 21 3 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 2 2 2 1 3 4 6 3 2 4 5 4 8 19 22 11 17 25 17 9 9 3 2 2 2 1 1 1 0 0 1 1 1 1 1 2 4 6 9 10 29 25 60 37 5 4 4 3 2 1 1 1 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 76 76 m 2H | 74 74 d 1H J 97 | 72 71 t 1H J 59 | 48 47 d 2H J 58 | 43 42 ddp 1H J 15 70 99 | 40 39 d 1H J 145 | 39 39 m 3H | 35 35 s 3H | 22 20 dq 1H J 68 135 | 15 14 s 8H | 10 9 ddd 7H J 16 67 107 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCC=NC=C(C)C | ir: 4 3 2 5 7 2 2 4 9 12 7 9 43 19 19 10 6 3 2 3 3 2 2 7 3 2 2 8 7 5 10 4 4 2 2 3 5 3 5 9 14 4 4 3 2 3 4 5 5 3 2 3 2 1 1 4 4 0 2 3 2 1 4 7 3 8 6 4 11 18 10 11 6 9 17 10 11 11 8 5 3 4 13 63 15 15 2 3 1 1 4 3 2 3 3 4 2 5 11 26 16 8 9 7 24 68 25 6 18 24 41 47 42 6 3 11 13 14 8 18 23 9 13 9 9 6 5 3 8 4 4 3 3 3 4 4 3 2 5 2 2 2 3 1 1 3 5 1 37 30 37 9 3 2 1 1 2 3 2 4 4 6 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 7 11 5 9 7 18 6 11 5 5 9 7 10 9 100 59 13 14 9 5 4 6 4 3 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 71 70 tq 1H J 10 68 | 64 64 m 1H J 14 | 24 23 td 2H J 68 82 | 18 17 d 6H J 14 | 16 15 ttd 2H J 9 64 82 | 14 13 m 2H | 13 12 m 4H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cc(N)on1 | ir: 2 3 1 4 3 3 3 1 2 2 3 6 13 9 4 3 2 4 1 6 5 2 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 0 1 2 2 2 15 10 13 4 2 1 1 2 14 3 1 2 1 1 1 1 1 1 0 0 1 1 1 1 1 2 1 1 1 1 0 1 1 0 0 1 1 1 0 2 1 1 1 1 1 1 0 1 1 2 1 3 2 1 0 1 2 1 1 7 3 5 2 1 1 1 1 1 1 12 1 1 1 1 1 1 1 1 1 1 3 6 16 15 3 1 2 4 23 46 5 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 2 4 4 2 3 2 5 8 9 3 1 1 1 1 0 0 0 1 0 0 1 0 2 7 15 4 0 0 1 1 0 0 1 2 1 63 100 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 0 0 1 1 1 0 0 1 1 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 59 59 s 1H | 55 55 s 2H | 13 13 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCc1ccc(O)c(OC)c1 | ir: 3 3 7 11 1 4 4 3 1 1 1 1 1 1 2 2 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 5 11 14 7 5 4 4 2 2 3 14 4 5 9 11 4 3 3 1 1 2 1 1 0 2 2 2 5 3 1 1 1 1 3 3 3 4 2 11 33 4 1 1 1 1 1 3 2 1 1 1 4 15 16 4 1 1 1 0 1 2 2 2 1 1 1 0 1 1 1 1 6 12 5 8 5 1 2 3 1 1 1 2 2 1 1 2 2 2 1 2 4 7 9 4 2 0 1 1 1 1 0 1 2 5 0 0 0 1 2 3 1 0 2 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 9 11 4 1 2 2 2 2 3 100 93 4 2 1 2 1 0 2 3 10 22 31 11 2 3 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 68 m 2H | 68 67 d 1H J 83 | 66 66 s 1H | 40 40 dt 2H J 9 52 | 39 38 s 3H | 36 36 h 1H J 50 | 25 25 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCCCCCOCCc1ccc2ccccc2n1 | ir: 3 18 3 2 2 1 3 3 4 3 3 5 2 4 2 1 2 2 1 1 1 1 1 2 3 4 5 2 2 1 4 16 1 1 2 2 2 2 2 6 10 23 77 14 6 10 18 67 27 9 3 7 27 100 33 13 3 1 3 3 2 2 11 7 4 1 7 8 5 28 8 6 3 2 19 9 3 1 2 2 1 1 2 12 5 1 1 5 12 8 2 2 2 4 3 9 1 5 3 2 1 1 2 4 6 9 17 12 5 5 7 5 0 5 5 2 5 4 6 21 7 4 3 2 5 2 2 2 3 2 2 4 3 3 12 34 15 13 7 3 1 2 3 3 12 4 5 14 14 52 5 3 2 2 7 21 41 8 2 1 1 2 1 0 2 8 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 3 0 8 6 3 3 2 2 3 2 3 9 35 15 26 57 45 23 11 4 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 81 81 d 1H J 80 | 81 80 m 1H | 79 79 m 1H | 78 77 td 1H J 12 76 | 76 75 m 1H | 74 73 dq 1H J 8 80 | 37 37 t 2H J 59 | 35 34 m 4H | 30 29 td 2H J 9 59 | 18 17 m 2H | 17 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CCOC(=O)c1ccncc1)c1ccc(-c2ccccc2)c(F)c1 | ir: 5 2 3 5 4 4 4 3 4 3 2 9 8 30 67 100 6 10 3 4 4 3 5 3 3 2 3 6 5 10 14 10 4 2 7 6 8 5 4 4 2 7 16 3 4 3 1 1 2 2 2 2 2 10 18 24 3 5 2 2 2 2 4 14 10 6 43 39 48 23 26 32 11 25 9 6 9 5 4 3 3 1 3 3 1 1 3 3 2 5 9 3 2 2 5 4 3 2 2 2 1 1 2 2 2 2 2 8 7 4 7 64 4 21 12 9 13 18 0 7 4 10 4 37 8 6 7 3 3 2 3 6 5 8 10 4 3 3 3 10 24 12 86 24 43 13 9 4 4 4 17 8 8 6 3 3 3 1 4 1 3 32 6 5 2 2 2 2 1 1 1 1 1 1 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 3 3 3 2 2 3 3 8 8 14 18 35 69 56 14 17 5 7 2 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 87 m 2H | 80 79 m 2H | 76 75 dd 1H J 50 81 | 75 74 m 4H | 74 73 m 1H | 72 71 m 1H | 70 69 ddd 1H J 7 21 120 | 44 43 dt 1H J 64 114 | 43 42 dt 1H J 64 114 | 29 28 m 1H | 22 21 dq 1H J 65 143 | 20 19 dq 1H J 64 141 | 13 12 d 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cnc(-c2cc(C#N)ccn2)c1-c1ccc(F)c(OCC(F)(F)F)c1 | ir: 4 11 1 7 8 4 10 6 4 2 2 2 2 3 2 2 5 8 2 3 3 4 7 2 3 1 3 2 4 9 4 21 11 24 30 11 9 14 1 3 2 2 15 2 1 0 2 2 1 2 2 3 2 6 28 7 2 1 1 2 5 3 2 9 4 6 5 20 37 21 22 3 7 5 8 3 1 1 2 6 1 1 1 2 1 1 1 4 4 15 5 2 2 4 8 3 1 3 2 12 12 19 17 3 17 14 9 8 41 6 3 2 0 2 2 2 1 2 5 9 8 14 27 26 13 7 6 11 4 2 1 1 1 2 14 2 1 1 1 1 1 9 6 4 3 12 9 7 20 12 9 15 13 32 5 1 1 1 10 30 9 4 3 3 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 2 7 2 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 0 1 5 6 1 1 1 1 2 4 7 20 12 15 100 38 12 9 5 2 1 3 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 88 88 d 1H J 45 | 82 82 d 1H J 22 | 76 76 s 1H | 76 75 dd 1H J 22 44 | 74 73 ddd 1H J 17 39 77 | 72 71 m 2H | 48 47 q 2H J 130 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC1CC1c1ccc(O)c(F)c1F | ir: 8 8 5 4 0 3 3 4 3 2 2 1 2 2 2 1 1 1 2 1 3 2 3 3 2 3 2 4 4 6 3 5 2 2 4 4 4 3 12 7 16 5 7 1 2 4 2 2 4 4 5 2 7 37 71 35 9 1 2 2 1 0 2 6 3 1 3 11 4 2 2 1 3 7 4 5 4 5 1 2 2 3 2 3 8 24 100 70 5 11 9 3 3 2 2 3 9 16 12 13 8 4 3 2 3 3 29 6 2 2 1 2 8 3 8 2 4 3 7 5 9 12 11 11 4 13 4 4 11 4 2 2 1 2 2 1 1 3 3 3 3 8 14 19 58 15 4 4 4 4 6 5 17 2 1 2 1 0 3 1 1 0 2 3 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 1 0 1 0 0 1 1 0 1 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 0 0 1 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 2 2 1 1 2 0 1 2 1 1 1 1 1 1 1 2 1 1 3 5 3 3 1 2 2 7 12 10 16 9 20 38 16 10 8 8 2 2 16 63 45 20 4 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 2 1 2 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 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: 70 69 m 1H | 67 67 dd 1H J 48 95 | 56 55 d 1H J 46 | 42 41 q 2H J 65 | 30 29 m 1H | 27 26 dd 1H J 70 159 | 24 23 m 2H | 13 12 t 3H J 66 | 12 12 m 1H | 11 10 ddd 1H J 62 69 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C=C(c2cccs2)CCC1 | ir: 0 7 13 6 0 7 13 6 3 12 15 8 2 9 12 5 2 9 11 5 2 9 11 4 3 10 10 4 5 10 10 3 4 10 9 3 4 12 14 10 100 31 16 3 5 12 8 1 6 12 8 6 10 12 8 1 7 13 7 0 7 13 10 3 13 12 7 6 18 15 10 3 8 11 5 3 10 16 21 8 11 10 4 4 9 10 4 4 10 9 4 7 13 10 4 5 11 9 2 5 11 10 2 7 12 8 2 6 13 10 4 12 17 9 5 13 20 12 6 9 15 8 3 8 14 7 3 9 13 6 16 15 18 6 4 9 10 4 24 9 21 4 4 10 11 24 7 26 9 3 5 14 29 11 27 12 8 3 6 10 8 21 6 35 8 2 6 11 7 2 6 12 7 2 7 11 6 2 7 11 6 2 8 11 5 3 8 10 5 3 8 10 5 4 9 10 4 4 9 9 4 4 9 9 4 5 10 9 3 5 10 8 3 5 10 8 3 6 11 8 2 6 11 7 2 6 11 7 2 7 11 6 2 7 11 6 3 7 10 6 3 8 10 5 3 8 10 5 4 8 9 5 4 9 9 4 4 9 9 4 5 9 9 4 5 10 8 4 6 10 8 4 6 11 10 5 8 12 10 4 7 15 11 9 16 21 10 5 32 28 33 7 17 13 6 3 8 10 6 3 8 10 5 4 8 10 5 4 8 9 5 4 9 9 4 5 9 8 4 5 9 8 4 5 9 8 4 6 10 8 3 6 10 7 3 6 10 7 3 6 10 7 3 7 10 6 3 7 10 6 3 7 10 6 4 7 9 6 4 8 9 5 4 8 9 5 4 8 9 5 5 8 8 5 5 9 8 4 5 9 8 4 6 9 8 4 6 9 7 4 6 10 7 3 6 10 7 3 7 10; 1HNMR: 75 74 dd 1H J 16 53 | 74 73 dd 1H J 16 64 | 72 71 dd 1H J 54 65 | 65 64 p 1H J 10 | 30 29 m 2H | 26 25 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2c1ccn2CC(C)O | ir: 4 3 1 3 3 2 4 1 1 1 1 0 1 1 1 1 2 2 1 1 0 1 1 1 1 0 0 1 1 2 1 1 2 1 1 1 2 2 3 8 1 0 2 1 1 6 3 4 3 1 0 1 0 0 0 1 1 1 1 1 1 3 1 0 0 0 1 1 1 1 1 2 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 12 11 7 12 9 1 2 1 1 1 1 1 1 1 3 2 3 3 2 2 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 0 0 1 0 1 3 2 0 0 1 1 3 6 2 2 1 0 0 0 0 1 5 2 1 1 2 1 2 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 3 6 11 9 18 12 4 2 3 7 100 81 20 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 1H | 72 71 m 2H | 72 71 dt 1H J 9 53 | 66 65 d 1H J 53 | 41 40 qq 1H J 46 63 | 39 39 ddd 1H J 9 46 128 | 37 37 ddd 1H J 8 44 128 | 32 32 d 1H J 49 | 25 25 s 3H | 13 12 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)Oc1ccccc1-c1ccsc1-2 | ir: 6 4 2 3 5 3 2 4 5 3 1 4 4 3 2 6 7 6 2 4 7 5 8 6 5 3 3 8 9 10 8 5 4 3 4 11 9 2 3 6 7 3 100 69 67 52 13 15 15 1 3 7 29 1 81 7 23 9 6 9 6 5 3 5 13 19 38 27 71 20 10 9 7 3 17 22 4 2 6 9 11 7 6 8 13 8 17 6 6 9 7 12 25 7 11 5 8 5 4 3 1 2 5 4 4 5 8 3 2 4 5 5 13 10 6 4 1 4 6 5 2 6 6 4 2 11 17 4 3 5 7 53 25 16 6 13 34 8 6 4 3 12 31 39 3 15 8 0 44 39 25 31 28 29 27 13 23 3 3 5 4 4 28 27 3 6 3 0 2 5 3 1 3 5 3 1 3 4 3 2 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 4 4 2 2 3 3 2 2 4 3 2 2 3 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 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 4 4 3 3 4 3 2 3 4 3 2 3 5 4 3 7 6 10 13 80 39 50 62 85 56 19 12 4 5 3 3 6 5 3 2 3 4 2 2 4 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1; 1HNMR: 77 76 m 2H | 75 75 td 1H J 13 76 | 74 74 d 1H J 53 | 73 73 td 1H J 11 76 | 72 71 dd 1H J 12 77 | 71 71 d 1H J 53 | 68 68 dd 1H J 23 80 | 66 65 d 1H J 22 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNc1nc(Cl)c2ccn(C)c2n1 | ir: 25 31 22 10 4 3 2 4 2 5 4 2 1 2 2 6 3 2 1 2 3 1 1 1 2 2 4 10 8 6 1 1 2 1 4 3 4 0 1 1 1 1 1 3 4 4 1 2 3 2 4 9 27 31 12 10 6 7 4 3 3 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 0 0 1 1 0 0 2 5 1 1 2 3 2 1 1 3 2 3 1 1 0 0 1 1 3 6 5 9 3 3 5 2 2 5 5 1 1 2 5 3 2 2 1 1 3 5 6 4 1 1 1 0 1 6 7 4 10 5 6 3 1 7 16 9 6 52 87 86 100 1 2 15 10 6 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 2 6 3 2 2 1 5 7 9 3 4 2 1 2 1 0 1 1 1 0 1 1 1 1 1 1 3 2 3 7 18 30 12 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 dd 1H J 9 70 | 65 65 d 1H J 70 | 54 53 t 1H J 45 | 39 38 s 2H | 36 35 td 2H J 45 60 | 18 17 qt 2H J 61 71 | 10 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCNC(=O)c1ccccc1 | ir: 4 4 5 5 6 6 5 4 4 4 4 4 5 5 4 4 4 4 4 4 5 5 5 4 4 4 5 4 4 5 5 3 3 7 8 12 100 0 2 7 5 3 5 6 5 5 5 7 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 5 4 4 5 5 5 7 5 4 4 4 4 4 5 7 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 5 7 8 6 4 4 5 5 4 4 4 5 5 5 5 6 6 6 4 4 5 5 4 4 4 4 7 9 5 4 4 5 4 8 14 24 12 9 21 44 14 5 5 4 4 4 5 5 4 4 4 4 4 5 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 4 4 4 4 5 7 6 7 14 25 20 8 6 5 4 4 4 4 4 4 4 5 4 4 5 5 4 4 4 4 4 4 10 52 19 9 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 77 77 m 2H | 75 75 m 1H | 75 74 m 2H | 73 72 t 1H J 50 | 34 33 td 2H J 49 57 | 16 15 p 2H J 61 | 14 13 h 2H J 66 | 10 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C1C[C@H]2[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 | ir: 5 4 5 4 3 1 11 2 2 4 4 8 7 3 19 5 4 11 5 3 11 8 2 9 8 42 24 20 24 16 3 4 6 1 2 2 2 1 2 2 2 1 2 3 10 2 4 9 9 3 3 6 5 1 2 2 3 5 3 8 6 15 16 6 11 1 2 29 8 37 15 7 11 39 32 6 14 24 26 8 6 6 2 2 2 1 4 10 5 3 4 4 3 3 3 3 2 3 4 12 31 75 23 12 12 25 10 5 14 11 7 8 3 3 36 29 10 16 18 9 16 20 25 35 7 20 18 5 9 13 12 12 4 7 9 10 5 4 6 23 37 28 6 3 100 32 2 3 3 2 1 2 2 1 2 3 10 16 3 1 6 37 35 4 2 0 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 2 3 2 3 7 10 2 8 30 13 13 10 12 48 25 7 17 50 46 16 18 14 7 3 17 43 11 6 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 61 61 t 1H J 9 | 51 50 dq 2H J 10 90 | 46 46 ddt 1H J 16 33 51 | 26 25 dddd 1H J 8 61 86 148 | 25 24 m 2H | 21 20 ddd 1H J 61 88 128 | 20 20 s 2H | 20 19 ddt 1H J 10 60 128 | 19 15 m 8H | 15 14 m 2H | 13 12 m 2H | 12 11 m 1H | 11 11 s 3H | 8 8 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCCOS(N)(=O)=O | ir: 0 2 4 3 6 20 6 2 4 3 5 8 4 4 3 1 1 1 1 1 1 1 1 1 2 1 3 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 1 2 4 2 1 2 1 1 1 1 2 1 1 1 2 2 1 2 5 2 2 14 15 18 16 20 26 6 4 4 13 20 5 19 7 39 13 18 17 9 19 38 42 44 40 30 9 25 10 9 8 4 6 7 3 3 3 2 3 5 3 2 5 6 6 11 8 2 8 16 47 37 26 31 8 12 6 4 5 2 1 1 2 3 2 0 3 2 1 5 3 5 3 3 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 3 8 3 4 6 6 5 6 3 2 3 3 5 4 3 3 2 1 0 1 2 1 1 3 3 3 3 44 53 20 6 24 79 100 29 7 3 3 1 1 1 2 1 1 1 0 1 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 67 67 s 2H | 58 57 m 1H | 51 50 m 1H | 50 49 ddt 1H J 13 24 172 | 41 40 t 2H J 74 | 22 21 tdt 2H J 14 68 82 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2[nH]c(-c3cccnc3C)nc2c1)c1ccccc1 | ir: 0 3 5 4 1 11 15 3 3 4 4 3 3 26 5 6 5 6 11 8 7 8 5 7 7 100 13 16 7 17 12 28 21 28 32 56 25 30 13 4 15 17 6 5 4 8 13 3 4 9 13 7 12 71 40 23 10 5 3 1 4 6 17 11 4 6 3 3 11 16 10 22 5 5 2 2 5 7 4 6 3 4 1 1 5 7 8 11 6 13 17 9 6 4 5 8 8 13 5 16 14 25 5 2 4 2 4 8 3 3 2 4 4 5 7 7 3 10 2 12 9 13 6 6 12 6 4 7 17 7 6 5 8 29 6 28 30 13 9 11 21 34 21 15 13 42 26 38 38 6 4 6 7 18 35 11 5 3 4 84 6 3 2 8 3 0 2 4 2 0 2 3 2 0 2 4 2 0 2 3 1 0 2 3 1 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 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 1 2 3 1 0 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 2 3 2 1 2 4 5 1 2 4 4 3 4 4 4 2 5 8 7 2 17 18 41 79 32 15 17 11 6 4 5 2 3 3 2 1 2 5 2 4 3 5 2 4 9 7 18 32 19 78 51 10 5 5 3 2 3 3 1 2 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 1 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 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 2 1 2 3; 1HNMR: 85 84 dd 1H J 22 42 | 81 81 dd 1H J 22 84 | 77 77 dq 1H J 9 17 | 74 73 m 7H | 73 72 m 6H | 69 68 d 1H J 80 | 62 61 m 1H | 37 36 m 2H | 26 26 s 2H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2cc3c(cc2[nH]1)OCO3 | ir: 10 18 8 5 5 6 6 6 8 7 6 5 4 6 7 5 10 56 0 6 7 6 4 6 6 4 9 6 5 5 5 5 5 20 5 12 17 5 5 7 5 5 5 5 5 5 5 6 6 7 7 5 5 5 5 5 5 5 5 7 6 16 6 5 8 25 31 47 100 2 5 6 5 5 5 6 5 5 5 5 5 5 5 6 6 5 5 6 5 5 5 5 5 5 5 5 5 6 8 18 12 6 6 6 4 6 20 36 8 9 6 5 10 12 3 13 37 6 6 11 8 10 28 13 7 0 49 7 12 6 6 5 5 5 5 5 5 5 8 7 9 9 8 17 15 39 9 5 5 6 6 17 32 7 5 5 5 5 5 14 29 9 6 4 6 6 5 4 5 6 5 4 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 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 6 5 5 5 5 5 5 5 8 7 11 28 14 21 9 6 6 5 6 6 5 5 6 7 6 5 5 6 6 5 6 6 5 10 29 15 7 22 10 62 35 24 10 6 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 96 96 s 1H | 75 74 d 1H J 21 | 72 72 d 1H J 21 | 71 71 s 1H | 61 60 s 2H | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCC(c2ccccn2)O1 | ir: 5 4 3 9 16 10 15 17 20 6 12 5 6 4 4 3 4 2 2 3 3 3 2 6 7 5 4 6 4 3 3 3 4 4 6 6 9 27 79 100 16 11 14 13 7 3 5 7 5 1 4 5 5 22 30 27 5 0 5 7 4 3 3 13 8 3 6 10 7 4 12 7 6 11 11 6 2 2 5 9 6 5 6 4 1 2 4 4 2 5 8 4 1 2 4 3 1 2 4 4 2 3 8 4 1 3 5 7 12 3 4 5 8 5 3 5 12 23 22 8 17 21 13 8 12 16 16 7 10 14 26 4 2 5 12 14 21 19 13 3 2 4 4 2 2 5 4 3 5 6 7 4 7 13 49 54 45 42 36 2 3 6 3 0 3 5 3 0 2 5 2 0 3 5 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 4 9 6 5 8 8 6 6 9 59 21 5 5 5 4 1 3 4 4 3 4 5 3 4 5 5 3 2 4 4 2 3 9 28 21 6 4 4 4 7 6 4 2 2 4 3 1 2 4 3 2 3 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1; 1HNMR: 88 87 dd 1H J 16 44 | 78 78 td 1H J 16 73 | 76 75 m 2H | 70 69 t 1H J 54 | 58 57 m 1H | 42 41 ddd 1H J 19 54 148 | 39 38 ddd 1H J 20 55 146 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nc(-c2ccc(I)c3c2OC(F)(F)O3)c(F)c(N)c1Cl | ir: 30 10 6 38 13 24 10 15 3 5 2 2 2 2 5 1 1 2 3 1 2 4 2 3 1 3 4 3 3 2 3 2 2 2 2 2 3 4 3 4 2 4 17 47 14 5 2 3 3 4 2 3 5 3 5 39 4 0 2 1 2 1 1 2 1 1 3 4 2 1 1 1 1 3 3 2 1 1 1 2 3 1 2 3 2 2 10 34 3 2 1 1 1 1 4 13 3 3 27 17 16 22 9 2 5 19 2 1 1 1 0 1 1 1 1 1 1 1 1 1 5 5 6 2 2 5 3 6 4 1 1 1 1 1 1 1 1 1 1 1 3 10 1 3 3 1 1 4 3 3 2 4 4 1 5 3 6 16 42 25 6 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 1 2 1 1 1 0 1 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 0 0 0 1 1 0 1 1 1 1 0 1 0 0 1 1 1 0 0 1 1 0 1 1 1 0 1 0 0 0 1 1 0 0 0 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 3 1 2 2 3 4 5 6 6 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 5 30 2 1 1 1 1 0 1 1 1 0 15 100 10 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 d 1H J 84 | 76 76 dd 1H J 20 84 | 47 47 d 2H J 46 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H](N)Cc1ccc2c(c1)OCCO2 | ir: 3 2 1 2 1 3 3 6 3 11 7 4 8 7 3 3 1 1 3 1 3 3 5 2 3 4 4 2 2 4 2 2 2 1 2 3 2 1 1 7 2 1 1 1 2 1 1 1 2 1 2 4 5 12 61 30 8 10 14 49 61 32 18 9 11 5 10 14 5 6 21 8 5 5 7 16 32 38 20 5 6 27 26 1 2 1 9 37 5 9 5 1 8 3 1 3 8 10 2 3 6 6 1 3 3 1 1 1 2 2 1 13 7 1 1 2 2 7 7 17 18 17 27 26 7 5 9 9 8 6 8 10 34 100 35 11 10 12 8 6 5 4 1 40 40 4 4 1 2 2 46 2 5 9 1 1 1 0 1 1 1 1 7 0 1 1 0 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 2 1 1 1 1 0 0 1 1 0 1 1 2 1 1 3 3 1 1 3 1 1 3 4 3 3 22 17 19 41 15 10 3 2 3 8 1 1 3 10 8 15 17 36 51 49 16 6 8 3 6 27 45 9 0 0 2 2 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 68 67 m 2H | 67 67 dt 1H J 8 17 | 54 54 d 2H J 66 | 43 43 m 2H | 43 42 m 2H | 40 39 p 1H J 65 | 37 37 s 2H | 32 31 ddt 1H J 9 64 145 | 29 29 ddt 1H J 8 63 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCOCCCC(=O)c1ccc(OC)cc1 | ir: 3 2 1 2 3 3 2 4 6 1 1 2 3 10 5 2 4 1 16 6 1 2 1 2 2 5 5 5 2 2 1 3 2 2 1 3 6 42 24 20 6 4 6 4 7 1 5 9 3 2 7 12 6 7 6 43 16 5 5 6 8 9 12 15 3 3 8 5 6 26 9 6 4 3 11 4 3 2 4 2 0 0 1 2 0 0 2 4 8 3 3 3 1 1 3 3 1 1 2 2 1 1 3 3 5 7 7 18 11 26 12 10 3 14 10 8 2 9 39 40 4 8 12 11 10 9 16 29 15 9 8 5 5 5 3 2 1 5 6 2 6 79 100 23 4 3 3 2 9 20 64 75 4 1 2 7 2 2 2 1 1 2 3 5 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 2 1 1 0 2 2 0 3 3 4 6 9 9 6 4 4 5 8 2 12 26 77 14 44 81 42 13 7 3 6 3 4 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 m 2H | 70 69 m 2H | 38 38 s 2H | 35 35 t 2H J 63 | 35 34 t 2H J 61 | 30 29 t 2H J 88 | 20 19 tt 2H J 63 88 | 16 15 tt 2H J 60 75 | 13 12 m 15H | 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)(C)OC(=O)Nc1cccc2c1NCCC2 | ir: 25 9 12 4 7 8 8 4 9 2 2 3 3 4 7 5 3 2 2 2 2 1 3 1 2 4 4 7 16 14 5 7 13 16 8 5 4 7 9 5 2 3 7 1 9 7 13 13 1 2 2 1 3 2 1 1 1 1 1 1 0 2 2 3 2 1 2 1 1 1 1 0 2 1 0 0 1 1 1 0 1 1 0 0 0 0 0 0 1 0 1 3 1 1 1 1 2 4 4 5 4 2 1 1 1 1 2 1 6 7 18 2 1 2 1 1 0 2 4 2 4 6 4 1 1 1 1 4 6 11 22 7 2 2 2 1 1 3 6 6 5 96 35 19 29 2 2 4 5 8 20 5 5 4 1 1 1 2 3 6 4 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 3 8 20 6 5 10 17 3 1 0 1 1 1 1 1 2 1 0 1 1 2 2 4 2 2 2 4 8 19 100 68 12 14 11 10 4 3 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 dd 1H J 11 84 | 70 70 m 2H | 69 69 dq 1H J 10 79 | 51 50 t 1H J 38 | 34 33 m 2H | 29 28 tdd 2H J 9 23 65 | 20 19 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(c1ccccc1)c1nc2ccc(Cl)cc2[nH]1 | ir: 3 3 3 4 5 2 1 2 3 2 1 2 5 6 7 8 9 10 4 4 4 5 10 5 12 5 6 5 10 10 6 7 4 11 6 18 4 0 3 8 6 51 24 6 5 8 4 4 3 2 2 5 11 13 11 8 8 5 12 18 20 21 21 11 18 7 7 6 8 8 4 2 3 3 2 15 17 16 8 7 24 18 8 5 12 14 4 3 8 14 8 3 2 2 3 3 2 2 4 3 4 4 3 2 2 2 4 7 1 2 3 2 2 2 4 4 5 7 5 8 6 5 7 10 12 15 13 7 12 19 19 35 21 13 23 23 12 8 13 7 3 4 8 13 11 10 5 4 2 3 5 7 7 13 6 3 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 3 3 3 2 3 4 8 5 22 36 31 8 8 5 4 3 4 5 5 5 8 9 14 15 19 12 8 12 7 7 7 100 52 3 7 12 14 12 5 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; 1HNMR: 77 77 d 1H J 83 | 75 75 m 2H | 74 73 m 4H | 73 72 m 1H | 55 54 m 1H | 36 36 d 2H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1cccc2c1Sc1ccccc1CC2 | ir: 4 4 12 27 6 3 2 3 3 1 1 2 4 3 4 3 0 0 3 5 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 19 25 2 0 2 16 26 5 1 3 2 1 0 1 0 1 0 0 1 1 1 2 2 0 1 1 0 1 0 0 0 0 4 4 0 0 0 0 1 2 5 3 11 27 17 2 2 3 5 2 7 16 3 0 0 0 0 0 2 1 1 2 8 2 0 0 0 1 2 1 0 0 2 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 3 2 0 5 2 10 3 2 13 19 4 2 0 1 1 1 2 7 2 0 1 0 0 0 1 10 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 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 2 5 8 5 21 28 12 11 4 0 2 1 3 100 8 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 s 1H | 73 73 m 2H | 72 71 m 2H | 70 70 dd 1H J 73 82 | 69 68 m 1H | 68 67 dd 1H J 12 81 | 31 30 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NN=C(C)C | ir: 10 10 5 6 9 9 6 9 5 3 1 2 2 2 2 2 2 2 2 3 9 7 5 3 2 3 4 6 0 47 47 38 9 22 15 10 4 1 3 3 2 1 2 2 2 1 2 2 3 1 2 3 2 2 2 2 2 1 2 2 2 2 13 16 2 3 2 3 3 5 7 3 3 3 3 3 2 2 2 2 1 2 2 2 1 1 2 2 2 2 5 6 9 3 2 2 2 2 3 2 2 7 11 17 7 4 6 4 2 2 3 2 1 2 3 5 1 3 4 3 2 3 3 2 2 2 4 4 2 3 5 6 14 7 4 3 4 2 3 2 4 100 56 9 4 1 2 6 31 57 23 3 4 11 11 4 3 2 3 3 3 4 3 2 2 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 2 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 3 3 2 2 1 2 2 2 2 5 2 3 3 4 4 12 5 3 3 2 3 3 3 3 3 3 2 2 2 2 2 2 1 2 2 2 3 3 3 3 3 4 11 71 46 26 6 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 89 89 s 1H | 38 38 s 3H | 20 19 dq 7H J 13 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN1CCc2cc(OC)c(OC)cc2CC1 | ir: 17 22 20 7 9 4 4 4 4 4 3 5 7 7 9 5 2 2 3 3 4 10 11 9 5 2 4 5 2 3 6 3 4 3 2 5 5 2 2 3 3 5 3 2 3 6 4 6 2 2 1 2 2 2 4 4 2 4 3 3 6 22 14 14 23 5 20 22 100 68 90 61 12 10 8 5 4 4 8 18 35 33 67 12 18 36 4 4 3 5 8 7 11 9 13 13 6 6 5 9 15 16 14 12 9 5 3 2 1 2 3 2 2 3 5 4 5 3 8 8 9 6 4 4 5 1 4 5 5 5 4 2 1 7 4 4 7 15 15 25 15 18 9 2 1 3 3 0 0 4 4 3 7 34 37 11 4 1 1 3 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 3 3 3 4 11 4 4 8 13 13 9 11 28 9 19 74 91 74 19 13 17 10 6 5 6 4 0 1 1 2 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 66 66 t 2H J 9 | 58 57 ddt 1H J 57 115 172 | 52 52 ddt 1H J 13 23 168 | 51 51 m 1H | 39 38 s 5H | 32 31 dt 2H J 14 56 | 28 28 ddt 4H J 11 63 71 | 28 27 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(C)C(C)=O | ir: 0 1 2 3 3 3 4 2 1 2 3 1 1 3 6 8 6 8 2 1 2 3 4 14 17 28 12 3 1 1 1 1 1 2 3 4 2 3 1 1 1 3 2 2 2 1 1 1 1 2 1 0 1 1 1 1 3 8 3 0 1 1 2 1 2 1 1 3 11 14 6 4 4 2 2 1 1 2 1 1 2 3 3 1 1 2 3 3 5 1 1 1 1 1 1 1 1 1 1 2 5 3 1 1 1 2 1 5 6 9 3 5 3 7 6 3 3 5 4 8 7 7 3 4 8 14 14 18 18 20 20 15 7 3 9 2 12 4 2 2 4 5 7 3 3 24 85 100 19 2 3 3 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 3 2 2 2 1 4 3 4 2 2 2 2 5 3 5 14 15 21 5 3 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 32 32 t 2H J 68 | 29 29 s 3H | 21 21 s 3H | 16 15 dtd 2H J 66 75 142 | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(C#N)=C[C@H]2[C@H](C(=O)OCc3cccc(Oc4ccccc4)c3)C2(C)C)cc1 | ir: 4 8 13 4 8 3 9 11 12 11 7 14 4 16 4 4 2 1 1 2 3 2 4 8 1 2 2 3 5 11 13 20 16 16 13 6 6 22 9 10 29 37 13 13 12 6 13 27 23 12 6 7 10 12 42 7 6 4 4 5 4 9 7 10 18 16 32 60 25 40 13 12 6 8 2 7 8 9 9 4 6 6 6 2 3 2 3 7 34 24 6 3 11 23 1 2 5 2 5 5 5 5 6 5 1 5 5 8 11 14 9 3 3 1 1 1 2 5 8 8 4 5 4 3 8 15 21 14 9 5 2 11 6 5 10 24 13 6 8 18 27 27 52 64 30 33 14 11 44 20 7 30 51 15 5 3 5 2 2 3 4 7 4 7 4 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 7 1 0 0 0 0 1 0 0 0 1 1 0 0 0 1 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 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 4 2 2 3 1 4 2 5 4 5 4 7 11 7 29 40 55 96 100 43 6 7 8 0 4 3 3 4 2 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 2H | 74 73 m 4H | 73 72 t 1H J 79 | 71 71 m 2H | 70 70 m 2H | 69 69 ddd 1H J 12 21 80 | 68 68 td 1H J 10 21 | 62 62 dd 1H J 18 71 | 52 52 m 1H | 52 52 s 0H | 52 51 m 0H | 52 52 s 1H | 23 23 d 3H J 9 | 22 21 ddp 1H J 15 72 101 | 16 15 ddq 1H J 15 31 99 | 12 11 t 3H J 15 | 11 11 t 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cc2c(C)cc(OC)[nH]c2=O)cc1 | ir: 1 2 5 2 0 2 3 2 2 3 3 4 7 5 5 3 7 5 4 3 7 10 7 4 3 2 4 4 2 2 2 2 2 3 2 2 2 4 6 2 4 2 24 9 7 6 5 9 18 72 100 2 8 7 6 9 18 10 11 3 7 6 6 13 23 6 3 2 3 6 4 3 22 9 38 4 5 3 2 1 3 2 1 1 2 2 3 13 10 6 1 1 2 3 2 2 4 5 9 6 4 2 4 12 10 9 3 9 6 2 1 2 3 1 1 2 4 3 3 5 6 4 5 3 5 6 3 6 6 3 3 3 3 2 4 2 3 9 9 6 3 2 3 4 26 20 4 2 29 24 5 3 9 6 4 3 3 4 4 59 52 64 16 11 4 1 2 3 2 0 2 2 1 0 2 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 3 2 1 3 2 2 3 3 3 3 2 2 5 14 12 6 22 45 20 23 4 4 3 4 4 2 4 4 1 1 2 2 2 1 2 2 2 2 9 12 35 15 32 45 15 9 6 6 1 2 2 2 2 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 98 98 s 1H | 72 71 dq 2H J 9 79 | 69 68 m 2H | 60 60 q 1H J 9 | 38 38 t 2H J 9 | 38 38 s 3H | 38 38 s 3H | 22 22 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2c(NCCc3ccccc3)ccnc2s1 | ir: 5 4 7 3 5 10 18 5 14 26 14 8 11 20 5 8 100 45 13 3 15 23 12 17 5 8 5 4 6 16 11 12 20 12 6 3 8 23 87 48 39 17 9 5 8 18 9 8 4 7 3 2 3 2 2 3 4 1 4 3 4 3 6 0 4 4 4 2 9 9 5 7 9 30 24 5 7 12 8 6 4 5 2 2 2 2 2 3 8 5 3 2 3 4 6 4 3 12 69 4 4 2 2 2 3 3 8 33 57 6 2 7 7 6 8 4 4 4 4 27 47 58 20 10 4 4 5 4 7 3 6 6 18 18 5 25 6 4 3 6 7 32 18 23 8 8 12 18 40 19 10 14 7 4 2 3 3 3 9 35 32 15 3 4 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 4 3 3 3 3 3 3 4 11 14 13 23 44 48 27 10 5 3 5 4 3 2 4 2 2 3 2 2 2 2 3 4 6 5 14 16 24 57 77 19 11 6 5 4 2 2 3 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 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; 1HNMR: 83 82 d 1H J 42 | 80 80 s 1H | 73 72 m 2H | 73 73 s 3H | 73 72 m 1H | 67 66 d 1H J 42 | 64 63 t 1H J 47 | 44 43 q 2H J 64 | 36 35 q 2H J 51 | 29 29 m 2H | 14 13 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C=C/CC(C=O)(CCCC)CS(=O)(=O)c1ccc(Cl)cc1 | ir: 22 17 8 21 26 20 13 8 12 1 16 34 21 10 8 8 7 12 6 3 2 3 1 1 2 1 1 1 0 1 1 6 6 7 1 0 0 3 4 6 4 7 12 5 2 2 3 13 12 6 8 1 20 38 100 46 5 3 9 0 3 3 2 4 15 28 25 10 2 8 2 2 3 5 6 21 21 22 11 13 6 19 69 22 13 13 14 20 18 16 8 17 60 11 6 5 4 6 3 9 6 5 7 8 6 9 18 9 5 7 3 8 3 11 7 3 9 8 9 10 25 13 42 49 12 4 9 12 14 13 5 2 3 2 2 1 1 2 1 3 2 1 4 4 2 28 35 7 7 9 18 12 5 4 1 2 1 1 1 3 4 1 0 1 1 1 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 1 2 2 2 1 3 4 2 3 5 3 8 14 14 4 3 2 4 7 13 33 51 36 60 14 6 13 7 3 1 1 1 2 1 1 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 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: 97 97 hept 1H J 10 | 79 78 m 2H | 76 76 m 2H | 56 55 dddd 1H J 38 50 63 139 | 55 54 dtq 1H J 16 60 138 | 37 36 dd 1H J 9 150 | 35 34 dd 1H J 9 150 | 26 25 ddq 1H J 11 62 150 | 23 22 ddq 1H J 11 61 149 | 18 17 dtd 1H J 9 81 128 | 17 16 m 3H | 16 15 dtd 1H J 9 81 126 | 14 12 m 4H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(O)ccc1CN1CCCCC1 | ir: 10 11 8 7 8 11 9 8 6 7 10 9 9 8 9 7 7 8 8 7 7 8 8 7 8 11 8 7 6 7 7 6 8 7 8 7 6 7 7 6 6 9 8 6 7 8 7 7 10 8 11 10 8 13 30 32 19 10 10 9 8 8 7 7 8 10 22 10 13 12 7 7 19 10 7 6 11 19 23 100 97 7 10 11 8 13 23 14 21 13 24 9 7 8 8 8 8 7 14 12 9 8 7 9 9 7 7 7 8 26 8 7 10 11 10 8 8 7 7 10 8 7 7 7 7 7 10 9 9 10 8 9 13 12 6 7 7 6 7 7 6 7 7 6 24 14 6 7 7 14 14 9 8 15 14 11 7 6 6 7 7 14 8 10 7 5 6 7 6 5 6 8 6 5 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 7 6 7 8 6 7 7 7 6 7 8 8 8 7 8 7 7 7 7 7 12 16 13 24 46 47 11 7 5 8 13 0 34 33 6 7 7 6 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 6 7 7 6 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7; 1HNMR: 70 70 m 2H | 66 65 dd 1H J 22 88 | 64 63 d 1H J 22 | 38 38 s 2H | 38 37 d 2H J 10 | 25 25 m 4H | 16 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOCCCCCN1CCC(=NO)CC1 | ir: 11 15 11 14 20 34 19 33 67 46 58 47 21 16 8 8 6 8 14 7 5 3 1 2 2 1 4 2 11 10 4 5 2 1 2 3 1 2 2 9 5 5 5 1 2 4 3 3 4 2 1 2 3 2 2 3 6 10 4 4 3 3 9 6 8 7 10 14 32 22 15 19 11 12 14 55 15 13 8 11 32 16 5 2 4 8 6 13 19 39 27 9 7 9 54 9 13 44 52 27 8 6 8 5 5 13 11 9 12 3 2 5 6 8 5 5 0 5 8 5 4 4 4 7 2 3 5 4 5 15 9 6 5 4 3 1 1 1 3 4 2 2 1 1 1 4 11 29 10 12 5 1 0 2 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 3 2 2 4 11 6 4 3 2 3 3 4 5 15 15 12 4 3 2 2 2 4 3 2 5 100 49 2 3 3 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 92 91 s 1H | 34 34 m 4H | 28 28 m 4H | 26 25 m 4H | 25 25 t 2H J 61 | 16 15 m 7H | 14 13 m 2H | 9 9 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)NC(=O)[C@@H]2CCCN32)CC1 | ir: 1 2 1 1 2 5 8 3 2 3 2 3 1 1 1 2 1 1 4 4 8 16 9 5 1 11 3 2 2 5 22 23 10 7 4 11 4 27 34 17 23 100 10 5 3 9 2 1 1 2 3 1 2 5 7 1 7 2 3 2 5 5 3 7 6 8 4 12 6 4 2 3 4 3 1 0 2 3 1 5 28 1 4 15 16 6 2 3 3 3 2 8 13 3 7 14 3 7 6 10 7 6 1 2 3 7 5 5 12 14 5 5 6 3 1 1 2 2 2 2 2 4 3 2 6 2 1 2 3 3 2 5 15 12 10 11 13 23 99 43 2 5 4 5 25 4 5 1 2 5 14 32 21 11 4 4 32 3 1 1 1 3 4 5 3 2 1 0 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 2 1 2 1 2 1 3 3 2 8 12 8 30 13 15 7 6 3 2 2 1 0 1 1 1 1 1 1 2 1 2 2 3 4 7 15 17 24 31 27 5 3 2 1 1 2 2 1 1 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 s 1H | 80 80 dt 1H J 8 16 | 77 77 dd 1H J 22 79 | 77 76 d 1H J 21 | 76 76 dt 1H J 8 17 | 71 71 d 1H J 71 | 68 67 d 1H J 78 | 43 42 ddt 1H J 18 34 50 | 39 38 ddd 1H J 41 58 137 | 38 37 m 3H | 33 33 m 4H | 31 30 m 5H | 24 23 dddd 1H J 33 48 69 132 | 23 22 s 2H | 22 19 m 3H | 10 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C2CCc3[nH]c(C(=O)O)cc32)cc1 | ir: 1 1 0 1 1 1 0 1 3 3 7 12 13 5 11 1 2 6 5 13 11 23 51 50 6 3 6 5 2 1 1 1 3 2 1 1 1 0 1 1 1 1 1 1 3 16 9 4 3 2 3 4 4 7 7 1 1 1 1 1 1 1 1 2 1 1 1 1 3 1 2 4 5 6 3 11 66 100 21 2 4 5 2 2 3 2 3 1 3 5 12 7 11 7 9 6 11 3 2 2 1 1 1 0 0 1 1 1 1 2 4 7 8 4 4 9 6 4 4 2 3 5 19 14 5 3 8 6 2 2 2 0 1 1 1 1 0 1 1 1 1 1 4 6 3 25 22 3 11 6 10 7 2 1 1 0 1 1 1 4 4 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 2 1 1 1 2 2 2 3 5 1 31 16 5 8 4 5 2 1 2 6 43 54 18 10 3 1 0 0 0 1 1 1 1 1 2 6 16 33 4 5 4 4 9 9 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 96 s 1H | 72 71 dd 2H J 7 81 | 71 71 m 2H | 65 65 d 1H J 7 | 39 39 td 1H J 8 47 | 30 30 ddd 1H J 45 63 146 | 29 28 ddd 1H J 46 64 148 | 24 24 ddt 1H J 47 62 128 | 23 23 d 3H J 9 | 22 21 ddt 1H J 47 62 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | ir: 2 4 2 12 7 8 4 4 6 5 3 3 3 4 7 3 2 4 3 9 9 3 3 4 9 3 4 3 2 2 2 3 3 2 5 2 3 3 3 2 3 9 57 59 8 5 5 2 3 3 3 3 5 34 53 25 4 1 3 4 3 2 3 3 4 4 3 8 4 3 6 5 3 2 4 6 3 3 7 17 9 11 19 19 77 24 21 25 22 9 2 20 8 6 5 5 3 14 17 6 3 3 3 2 3 2 2 2 4 6 7 3 3 2 2 3 3 4 6 13 9 6 3 5 8 9 5 3 4 3 6 3 3 3 3 2 1 41 5 3 20 13 2 2 2 3 4 4 40 52 1 7 6 6 2 4 3 2 6 4 8 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 4 3 4 4 5 5 7 5 9 11 14 8 34 100 38 11 7 14 12 1 11 73 21 10 3 0 4 5 2 2 3 4 3 2 3 4 4 2 3 4 3 2 3 4 1 3 3 3 2 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 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 76 75 d 1H J 82 | 75 74 d 1H J 24 | 73 72 m 5H | 52 51 m 1H | 43 42 m 1H | 24 24 d 1H J 51 | 23 23 ddd 1H J 57 64 141 | 22 21 ddd 1H J 46 75 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)OC1=CC(=O)CC(CCCCC(=O)OC)C1C(=O)OC | ir: 3 4 5 4 4 4 3 3 2 2 2 2 2 2 4 2 3 3 4 2 2 2 2 2 5 2 10 1 3 4 2 2 1 1 2 1 1 1 2 2 5 2 2 3 4 3 2 1 1 2 3 2 2 4 3 4 4 3 2 1 1 5 5 6 2 2 2 4 3 3 4 1 1 2 1 3 2 2 7 6 2 1 1 1 1 1 1 2 2 4 6 3 2 2 3 2 2 4 3 4 5 4 3 4 3 3 3 4 6 6 3 8 3 13 12 8 6 4 9 19 3 6 8 4 3 2 4 5 4 3 4 3 5 6 4 3 2 3 5 3 5 5 12 2 100 9 5 5 3 0 0 2 2 0 1 2 2 0 1 14 13 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 5 8 5 3 3 1 5 7 6 4 11 7 27 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 61 60 dt 1H J 9 18 | 37 36 d 5H J 174 | 31 31 dd 1H J 18 92 | 28 27 ddd 1H J 9 81 150 | 26 25 m 2H | 24 23 m 4H | 17 15 m 6H | 14 12 m 3H | 10 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(Cl)cc2OC)cc(Cl)c1Cl | ir: 0 0 1 1 0 1 1 1 0 1 2 1 0 2 1 1 2 1 2 1 0 1 1 0 1 0 1 0 0 1 1 1 0 1 1 2 3 2 1 1 1 4 8 12 8 10 4 2 2 2 2 5 1 1 4 2 1 1 4 1 1 1 1 9 2 8 3 21 6 1 2 0 1 1 1 1 3 1 0 0 0 1 1 0 0 1 0 1 1 1 0 0 1 2 0 0 1 0 0 1 1 2 0 10 1 2 0 0 1 0 1 7 12 2 0 1 1 4 1 4 1 1 5 4 1 0 0 1 1 0 0 0 1 0 1 1 9 12 1 3 2 0 1 1 2 25 15 3 6 27 3 1 4 2 1 2 4 1 0 3 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 3 1 7 100 16 15 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 3 1 1 10 3 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 79 78 s 1H | 75 74 m 1H | 74 73 td 1H J 15 77 | 73 73 dd 1H J 21 85 | 71 70 m 2H | 39 39 s 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(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2nccs2)cc1 | ir: 11 11 13 16 24 33 19 11 16 14 16 22 37 27 9 12 7 34 27 9 9 9 11 9 10 11 8 8 10 9 9 10 8 14 19 13 13 17 22 26 32 24 13 12 13 10 7 8 11 5 20 15 12 8 24 50 17 15 8 11 10 12 15 10 10 11 16 24 100 0 15 14 10 4 10 10 50 17 14 11 7 5 9 11 7 33 34 51 43 63 99 13 10 9 13 18 31 39 15 10 11 23 14 13 10 13 8 7 6 7 7 7 7 18 12 22 20 17 11 17 33 20 26 16 10 16 9 8 9 12 18 28 15 14 8 6 6 6 7 15 28 11 7 6 6 8 10 12 7 10 15 25 8 7 9 7 6 10 8 6 7 25 13 9 7 8 7 6 6 7 6 5 6 6 6 5 6 6 6 6 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 6 8 9 7 7 6 7 7 6 7 8 7 8 10 23 18 20 19 58 50 18 43 11 9 7 6 7 7 6 6 7 7 6 7 7 6 6 7 6 6 6 8 8 9 13 19 11 11 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 80 80 m 2H | 78 77 m 2H | 77 77 d 1H J 46 | 76 76 d 1H J 80 | 74 73 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. |
CC(C)CC(N)=NO | ir: 3 3 3 5 4 4 9 27 25 22 11 7 7 5 5 7 6 10 8 7 6 8 8 6 9 10 14 16 17 9 5 11 11 13 10 9 4 8 6 6 5 3 5 4 4 5 6 5 3 5 6 5 4 5 5 6 7 4 3 4 7 10 4 4 3 4 4 4 5 7 19 12 13 4 6 3 2 3 3 2 4 4 9 6 4 2 2 2 2 2 1 1 3 3 1 2 27 6 5 55 1 3 3 2 1 2 4 3 4 4 2 2 2 2 2 2 2 2 4 3 2 2 2 2 1 2 2 2 3 2 4 5 3 2 3 3 3 3 5 6 6 21 16 15 9 5 3 14 12 46 20 10 6 6 4 3 2 2 2 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 2 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 2 2 3 2 3 3 5 2 1 2 3 2 0 3 6 39 100 58 24 14 4 2 2 3 3 6 7 17 5 7 2 3 3 2 3 3 3 24 14 7 28 2 2 2 2 1 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 57 57 s 2H | 22 21 m 2H | 22 22 s 1H | 10 9 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)=CCCC(C)=CCCC(C)=CCOc1cc(C(=O)O)ccc1N | ir: 2 2 3 5 16 26 28 14 17 17 7 5 3 9 5 9 9 3 4 6 12 36 57 47 11 12 4 7 4 1 1 2 2 2 2 3 6 5 1 2 3 1 2 2 2 3 1 1 1 2 1 4 4 17 14 17 4 2 2 5 3 2 3 6 5 3 4 1 10 8 13 8 13 8 5 4 12 100 25 6 12 2 1 1 1 1 2 2 2 1 1 2 9 10 4 3 1 10 6 1 1 2 3 13 5 1 1 1 1 2 2 3 4 6 2 16 13 3 3 8 6 4 7 3 2 2 5 18 9 4 2 1 1 1 1 2 3 2 2 1 1 10 11 3 5 42 3 1 1 2 4 5 4 3 14 30 32 21 6 4 2 1 1 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 1 1 2 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 1 0 0 0 1 0 1 1 1 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 2 1 1 2 3 3 3 2 2 2 3 1 4 5 13 2 23 31 15 6 3 2 3 2 2 1 46 52 3 2 1 0 1 1 2 10 20 2 0 0 1 1 0 0 2 3 3 64 58 9 3 2 1 1 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 0 1 0 0 0 1 1 1 0 0 1 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; 1HNMR: 75 75 dd 1H J 20 82 | 74 73 d 1H J 20 | 71 71 d 1H J 82 | 55 54 tp 1H J 14 53 | 51 50 dddt 2H J 13 24 62 77 | 46 45 dh 2H J 10 40 | 40 40 s 2H | 22 20 m 6H | 20 19 tq 2H J 11 73 | 17 16 dq 6H J 12 160 | 16 16 dp 6H J 12 31 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2nn(C)c(Cl)c2C=O)cc1C | ir: 3 2 1 3 3 2 1 2 3 2 2 6 5 3 1 3 3 1 1 2 3 1 2 2 3 2 2 6 11 12 11 5 2 3 2 4 7 9 3 4 2 1 1 2 3 7 6 4 2 1 2 2 2 2 18 25 15 9 15 7 3 2 3 3 6 4 5 7 4 2 6 23 14 13 9 7 1 1 2 3 2 1 2 3 2 3 5 22 6 1 2 2 1 1 3 4 2 2 2 2 4 4 2 2 1 2 3 7 14 6 4 2 1 2 3 3 2 3 4 3 2 3 7 5 3 4 3 3 6 9 21 24 17 6 2 2 2 2 2 6 12 15 3 19 5 5 29 9 3 2 2 3 4 6 4 4 5 100 41 5 2 3 2 5 3 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 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 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 2 5 3 2 1 1 3 5 1 2 4 3 2 4 13 8 10 21 46 47 9 8 4 4 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 75 75 dd 1H J 21 89 | 74 74 m 1H | 69 69 d 1H J 89 | 39 39 s 3H | 38 38 s 3H | 22 22 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)O)C1CCCCC1 | ir: 1 1 1 3 1 1 2 1 1 3 3 7 7 17 10 5 9 7 9 12 64 100 34 5 12 11 3 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 0 1 1 1 2 1 1 1 1 4 6 1 0 0 1 1 0 1 1 0 1 1 1 1 0 2 2 2 2 4 8 14 15 39 8 2 7 3 1 2 6 5 2 1 1 1 0 1 1 1 1 1 5 1 1 2 1 0 1 2 1 3 2 5 4 3 7 5 3 2 2 2 2 3 3 2 1 5 2 3 1 2 1 1 1 1 1 1 1 1 1 3 1 2 1 5 3 2 30 8 0 5 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 3 1 1 1 1 2 3 2 3 5 5 3 1 1 1 0 0 0 0 0 1 0 20 59 27 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 24 23 dq 1H J 73 93 | 20 19 ddtdt 1H J 15 46 62 78 93 | 16 12 m 10H | 12 11 dd 3H J 15 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C#CC1=C(C)C(=O)[C@@H](OC(=O)COc2ccccc2)CC1(C)C)=CC=O | ir: 4 8 9 9 6 6 9 8 6 7 8 4 14 13 3 5 5 6 3 5 4 3 4 13 6 11 5 6 8 16 12 4 5 2 2 3 4 14 8 24 28 86 40 4 7 7 6 5 10 3 5 4 5 3 3 1 3 5 5 1 2 2 3 8 5 8 14 8 17 14 9 5 5 5 4 13 12 28 63 18 10 5 6 5 2 2 6 7 2 2 2 2 1 2 6 3 5 4 9 9 10 10 6 5 5 4 25 15 4 3 3 7 3 3 5 2 1 13 4 12 22 20 13 14 17 12 5 5 7 11 8 16 8 9 16 22 12 21 20 5 3 5 12 61 100 30 9 2 3 4 7 18 11 7 24 9 3 2 4 31 8 48 59 100 9 3 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 10 2 3 3 6 1 5 4 7 6 8 20 7 19 41 48 50 90 53 22 10 7 2 1 2 3 1 1 1 2 1 0 2 2 1 0 1 2 1 0 2 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 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 96 96 dq 1H J 10 70 | 73 73 m 2H | 70 69 m 3H | 63 63 dq 1H J 10 70 | 55 54 dd 1H J 41 69 | 48 46 m 2H | 23 22 dd 1H J 41 129 | 20 20 dd 1H J 69 129 | 20 19 m 6H | 13 13 s 2H | 12 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(/C=C/c1ccc(Br)cc1)Cc1ccc(F)cc1 | ir: 16 72 23 16 39 24 11 28 13 12 12 14 25 22 34 8 9 5 4 7 8 5 4 7 8 5 4 8 9 6 8 8 8 5 9 13 10 6 6 17 8 6 6 8 8 6 7 11 8 8 15 31 56 28 38 100 23 0 9 11 8 4 8 18 6 6 14 34 32 15 7 7 6 5 8 10 17 20 78 56 15 8 9 66 54 53 56 17 13 9 10 9 9 16 7 31 16 11 10 11 8 7 9 7 5 13 19 10 8 19 11 7 5 7 10 7 8 8 12 13 14 16 25 16 10 14 41 18 5 9 10 6 4 9 8 7 5 8 8 7 7 9 9 4 63 11 34 32 10 13 10 11 19 10 8 6 6 8 7 5 5 8 6 5 6 8 6 4 5 8 6 3 6 8 6 4 6 8 5 4 6 8 5 4 6 8 5 4 7 7 5 4 7 7 5 4 7 8 5 5 7 7 4 5 7 7 4 5 7 6 4 5 7 6 4 5 7 6 4 5 8 6 4 6 8 6 4 6 8 6 4 6 8 6 4 6 7 5 4 6 7 5 4 6 7 5 4 6 7 5 5 6 7 5 5 7 7 5 5 7 7 5 5 7 7 5 6 8 6 5 6 7 7 6 6 13 12 7 7 10 8 10 24 100 47 45 28 70 62 28 19 12 10 6 8 9 6 4 7 8 5 4 7 7 5 5 7 7 5 5 7 7 5 5 7 7 5 5 7 6 4 5 7 6 4 5 7 6 4 5 7 6 4 5 7 6 4 5 8 6 4 6 8 6 4 6 7 6 4 6 7 5 4 6 7 5 4 6 7 5 4 6 7 5 5 6 7 5 5 6 7 5 5 7 6 5 5 7 6 5 5 7 6 4 5 7 6 4 5 7 6 4 5 7 6 4 6 7 6 4; 1HNMR: 76 75 m 1H | 75 75 m 2H | 75 74 m 2H | 74 74 ddt 2H J 9 35 78 | 71 71 m 1H | 71 70 m 2H | 45 45 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(NC(=O)c2ccccc2O)cc(Cl)c1O | ir: 11 9 5 5 3 3 3 2 1 2 5 3 2 2 3 3 3 3 6 4 3 3 4 5 8 5 3 5 2 5 5 6 5 6 7 7 8 5 3 7 12 54 8 5 4 8 16 17 7 6 4 4 5 2 2 2 2 9 7 6 7 15 3 5 5 5 5 19 7 6 7 7 5 5 7 2 6 6 9 36 22 16 6 12 100 79 10 4 4 2 2 2 3 35 27 2 4 3 3 3 3 3 1 2 2 3 2 4 9 3 9 4 3 2 2 2 3 2 1 2 4 4 3 2 2 3 2 4 3 5 3 3 3 2 1 3 15 10 54 7 2 2 3 3 6 12 55 35 9 3 2 2 9 6 4 5 11 4 2 4 8 0 48 4 2 2 2 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 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 1 2 2 2 3 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 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 2 5 4 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 4 2 3 11 41 24 19 5 1 3 5 7 32 86 42 6 4 3 3 3 2 3 2 2 2 3 4 3 11 22 41 12 7 4 4 2 3 2 2 2 2 2 2 2 2 2 2 2 4 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 95 95 s 1H | 80 79 dd 1H J 16 80 | 74 74 m 3H | 73 73 d 1H J 25 | 70 69 m 2H | 63 63 s 1H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(c2ccccn2)c2cc(Br)ccc2O1 | ir: 2 1 1 15 3 7 4 1 2 1 2 1 3 1 1 1 1 4 3 1 1 1 1 1 1 2 4 5 1 1 1 2 4 1 4 5 3 4 22 9 11 2 8 4 1 1 1 2 2 3 3 3 7 24 100 9 2 1 2 1 1 1 2 2 11 1 1 3 11 1 22 1 1 2 1 1 1 1 5 2 4 12 6 3 1 1 9 2 2 3 3 5 1 3 5 7 3 4 7 2 4 2 2 1 2 2 3 2 2 3 4 1 1 1 4 4 2 2 6 7 5 3 2 2 4 2 2 3 3 3 7 8 17 5 5 19 16 7 24 10 3 2 3 12 8 3 3 5 6 15 3 2 15 4 8 4 10 35 3 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 2 3 3 4 1 2 5 3 7 6 14 8 20 93 29 7 4 4 4 0 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 86 86 dd 1H J 16 44 | 77 76 td 1H J 18 73 | 74 74 m 3H | 72 72 m 1H | 69 69 d 1H J 82 | 45 44 td 1H J 9 62 | 25 24 dd 1H J 63 155 | 22 21 dd 1H J 62 154 | 14 14 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. |
COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)c(O)c2)C(=O)CCCCCN)cc1O | ir: 6 5 7 4 4 7 5 3 9 2 3 4 10 7 3 6 3 5 15 7 13 4 6 10 11 10 22 13 15 10 9 6 9 2 1 3 15 8 4 4 1 3 2 1 1 1 2 1 1 2 1 2 3 0 5 100 11 8 5 8 2 2 1 1 2 3 4 11 15 17 17 17 18 6 5 8 2 4 4 5 2 5 6 7 12 24 4 3 6 3 10 3 3 4 6 20 26 12 11 9 2 3 2 2 7 5 12 3 3 13 6 2 4 13 3 2 3 10 4 10 12 9 8 6 9 4 17 4 14 4 4 6 20 16 17 1 6 3 8 2 2 2 1 14 1 4 6 7 4 5 2 2 3 29 11 4 1 1 0 1 1 1 10 4 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 0 1 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 1 0 1 1 1 1 2 2 2 1 1 1 1 1 1 2 7 4 6 44 4 1 4 9 42 23 29 6 3 3 2 2 5 7 12 10 4 2 2 1 2 49 14 1 1 1 1 2 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 d 2H J 86 | 70 70 ddt 2H J 9 18 86 | 69 68 dt 2H J 9 17 | 44 43 d 4H J 9 | 39 39 s 5H | 27 26 tt 2H J 52 66 | 25 24 t 2H J 79 | 16 15 m 4H | 16 15 m 1H | 15 14 dtd 2H J 8 51 72 | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCOC(=O)[C@@H](N)[C@@H](C)O | ir: 14 11 8 19 28 16 11 15 19 41 27 31 17 16 16 3 21 7 2 3 2 5 3 1 3 3 1 1 3 4 4 2 2 1 1 2 1 7 3 2 4 2 2 2 1 4 3 2 5 4 4 4 4 3 3 4 3 5 4 8 4 3 7 11 4 27 25 9 10 19 34 30 9 8 20 26 12 8 19 33 3 14 30 77 20 9 3 5 9 24 31 36 23 28 14 5 4 5 3 1 1 2 3 3 2 3 4 9 13 7 5 4 3 6 3 6 3 11 5 13 11 4 7 5 7 11 15 24 7 10 14 33 100 28 34 6 6 5 5 1 2 2 1 15 29 9 4 1 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 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 1 1 1 0 0 0 0 1 0 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 6 6 5 3 2 3 5 3 5 7 8 18 7 2 2 1 1 2 4 3 7 77 73 60 14 6 9 7 8 34 42 20 16 22 6 30 59 81 17 4 2 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0 0; 1HNMR: 58 57 d 1H J 71 | 42 41 m 2H | 41 40 m 1H | 40 39 dddt 1H J 15 59 73 88 | 34 34 d 1H J 49 | 17 16 m 2H | 14 13 m 2H | 13 12 m 20H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C(COC)COC | ir: 3 2 2 2 4 2 2 2 3 6 25 5 0 3 10 10 37 4 5 1 2 3 3 4 10 2 1 1 1 1 1 1 1 1 1 1 1 1 3 9 5 9 5 4 2 2 5 2 3 2 7 7 4 1 7 28 100 38 8 0 6 3 3 6 7 16 40 86 11 14 6 7 16 22 14 26 9 9 29 54 9 14 5 14 19 55 16 3 11 66 77 11 4 7 5 5 12 6 7 15 12 27 14 6 4 3 4 6 1 3 2 2 3 4 4 6 4 7 13 5 3 3 3 5 4 3 4 3 2 3 5 5 3 14 11 11 6 5 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 2 2 2 4 2 2 4 7 9 10 10 4 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 35 35 dd 2H J 52 105 | 33 33 s 5H | 33 32 dd 2H J 52 104 | 30 30 p 1H J 52 | 27 26 q 4H J 71 | 11 10 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1oc(C(F)(F)F)nc2ccc(I)cc12 | ir: 4 3 4 3 3 3 3 3 19 13 3 6 4 5 4 7 4 4 6 10 8 4 3 3 4 8 3 3 3 3 4 3 3 3 3 3 3 3 4 6 7 4 3 3 3 3 3 3 3 6 4 4 5 13 34 16 5 5 3 3 3 3 3 3 3 3 4 9 8 4 3 3 4 4 8 5 3 3 5 4 4 3 8 10 11 3 4 4 4 3 12 6 3 3 5 4 0 11 100 14 6 4 3 7 4 3 2 3 4 3 2 3 6 9 4 4 9 12 3 4 4 4 9 3 4 3 17 7 4 3 3 3 3 3 3 3 3 3 3 4 9 7 5 4 3 3 3 17 9 4 3 6 13 8 49 39 3 4 3 3 3 5 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 6 9 11 16 4 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 82 82 d 1H J 22 | 78 78 dd 1H J 21 81 | 75 75 d 1H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc(CC(=O)N2CCC[C@@H]2C(=O)O)cc1 | ir: 3 1 2 4 4 3 2 2 1 4 2 5 13 11 3 13 9 9 16 72 52 35 11 16 4 5 6 2 10 4 2 1 4 2 1 1 2 9 4 2 2 1 1 1 1 3 3 2 3 2 8 4 7 2 3 4 13 7 6 3 1 2 1 2 2 2 1 1 3 2 1 2 3 2 10 6 9 22 44 15 3 7 7 3 13 5 4 3 3 6 10 7 5 3 13 4 5 2 1 2 1 2 1 3 4 2 3 3 10 4 1 3 4 3 2 2 2 2 6 2 3 2 3 2 3 2 2 3 3 2 2 1 4 9 12 2 1 1 1 2 3 2 5 24 3 3 2 28 2 4 25 15 2 13 1 1 1 1 1 0 0 1 1 3 1 1 1 0 0 1 0 0 0 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 2 2 2 2 1 2 3 3 1 7 7 3 12 53 4 1 2 3 1 1 3 4 19 100 11 5 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 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 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; 1HNMR: 72 71 dt 2H J 9 79 | 68 67 m 2H | 43 43 ddd 1H J 18 42 79 | 36 35 m 4H | 29 29 s 5H | 22 21 m 1H | 21 20 m 1H | 20 19 ddddd 2H J 14 28 55 96 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cccc(C(F)(F)F)n1 | ir: 2 4 3 2 3 8 7 2 1 2 3 2 1 2 4 2 3 5 3 1 1 2 3 1 1 2 2 1 1 3 4 6 2 4 4 1 2 3 2 1 1 3 2 1 3 10 90 100 10 4 2 1 2 3 2 1 2 3 2 0 2 3 2 1 3 3 2 1 2 3 1 0 3 9 40 4 2 3 3 10 17 7 4 3 2 2 1 2 3 2 1 2 5 23 2 2 2 9 17 13 5 3 2 2 3 5 10 2 3 2 1 2 3 2 2 18 7 2 1 2 3 2 1 2 2 2 1 2 6 3 2 2 3 2 2 3 7 15 13 4 3 3 2 6 4 2 2 2 2 2 3 3 3 2 37 40 12 3 2 2 2 1 2 3 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 3 1 1 2 2 2 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 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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 4 35 31 10 2 1 3 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 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: 78 77 ddd 1H J 49 72 101 | 76 76 dp 1H J 11 101 | 70 69 ddd 1H J 12 71 103 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2ccncc2c1OC | ir: 2 4 6 4 10 13 7 6 2 8 8 4 1 5 6 3 2 7 11 24 16 10 17 10 12 8 6 4 5 5 6 4 5 7 5 3 3 5 5 3 3 5 4 2 3 5 4 3 3 5 8 5 13 13 21 20 9 7 9 23 7 9 17 11 6 6 8 9 7 8 6 4 21 54 17 7 7 6 4 4 5 5 3 3 12 12 5 4 5 4 3 3 5 5 3 3 6 5 3 5 7 6 8 32 22 7 8 14 17 8 7 6 11 49 36 7 6 5 2 4 6 3 2 4 5 4 5 6 6 5 4 4 5 3 2 4 5 3 3 4 5 3 4 6 6 3 4 13 22 28 15 7 4 2 4 5 14 32 15 12 5 3 3 6 4 0 100 61 6 3 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 4 3 4 5 4 3 5 7 5 7 10 13 23 37 59 68 15 2 4 7 4 3 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 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 92 92 d 1H J 12 | 86 86 dd 1H J 14 44 | 80 79 m 1H | 76 75 m 1H | 71 71 d 1H J 84 | 39 39 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(-n2ncnc2-c2nc3c(s2)CCOc2ccc(Br)cc2-3)c(F)c1 | ir: 2 2 3 2 1 3 3 3 4 5 3 5 2 3 3 4 15 5 5 5 7 5 3 3 4 3 5 7 5 6 3 2 2 3 3 8 8 7 58 7 4 2 3 5 6 6 4 5 4 2 5 20 13 72 29 42 53 16 4 1 4 7 4 3 13 6 4 4 7 3 4 5 4 3 4 2 3 4 2 2 4 8 28 8 6 3 4 4 4 4 20 6 14 7 5 4 7 6 3 4 5 14 4 3 13 4 1 2 10 5 0 8 7 3 2 5 5 4 2 44 5 4 2 6 9 3 2 3 5 6 16 3 3 3 3 5 2 2 2 3 2 3 5 3 6 4 3 2 3 29 5 8 12 4 4 5 3 2 2 3 3 1 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 4 7 3 6 4 3 3 3 4 5 9 100 9 20 31 34 8 10 4 3 4 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 85 84 s 1H | 77 77 m 1H | 76 75 d 1H J 26 | 74 74 dd 1H J 26 88 | 71 70 m 2H | 69 69 d 1H J 89 | 44 44 t 2H J 62 | 31 31 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCc2c(sc(C)c2CCCCCl)C1 | ir: 4 1 2 1 3 4 3 3 10 9 7 3 7 2 5 4 19 10 7 8 15 8 12 32 44 10 8 7 5 5 2 1 1 2 2 3 2 8 3 2 6 13 18 13 9 3 4 3 2 3 4 3 3 0 3 8 4 6 5 3 9 2 6 10 7 2 3 5 9 26 78 3 6 3 1 2 5 4 5 2 1 1 1 1 2 2 2 7 4 7 5 8 6 3 2 5 4 2 8 17 4 8 5 9 4 2 5 6 13 33 97 8 4 12 4 13 17 15 14 12 7 7 3 12 9 13 45 10 7 25 18 7 10 7 5 4 10 17 11 6 3 2 4 2 6 23 100 22 36 12 3 5 2 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 2 1 2 2 2 4 4 4 4 3 6 21 5 13 5 4 9 10 14 42 45 41 5 1 4 3 2 2 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 45 45 s 2H | 38 37 t 2H J 47 | 36 35 t 2H J 32 | 30 28 td 2H J 28 46 | 27 26 t 2H J 79 | 22 22 s 3H | 21 21 s 3H | 19 18 ttd 2H J 7 31 72 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN/C(=C1/Sc2ccccc2C1=O)c1ccccc1 | ir: 3 3 3 6 3 4 6 5 4 4 7 4 4 4 4 3 3 5 3 4 7 8 9 8 44 18 12 18 15 27 44 20 15 6 12 12 13 15 9 10 12 16 100 9 12 14 8 12 9 0 41 7 13 6 6 2 5 10 6 2 5 7 4 5 11 6 4 3 15 3 5 3 3 5 4 5 3 4 5 3 6 4 3 3 5 9 6 2 3 3 2 3 4 4 2 4 5 5 2 3 4 3 2 11 4 4 3 3 6 6 4 12 9 7 5 6 13 14 12 10 11 5 4 8 9 5 7 6 8 4 6 4 6 5 7 21 11 11 15 52 23 12 15 36 34 9 5 11 6 4 8 51 56 12 14 8 6 6 19 6 6 4 4 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 3 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 3 3 3 2 3 4 4 3 4 4 4 3 4 5 4 8 9 17 14 81 40 6 7 9 4 4 4 6 3 3 4 4 3 4 4 3 5 4 6 7 8 12 9 43 87 38 39 28 11 10 5 6 4 6 5 4 3 3 3 3 4 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 83 82 t 1H J 39 | 80 80 dd 1H J 13 73 | 79 78 dd 1H J 14 65 | 76 75 ddd 1H J 13 64 77 | 75 75 ddd 3H J 15 53 74 | 75 74 m 1H | 74 73 m 2H | 33 32 td 2H J 40 55 | 16 15 qt 2H J 53 71 | 9 8 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCSc1cccc2ccccc12 | ir: 3 3 3 10 3 4 3 3 2 3 5 4 6 3 7 10 4 10 7 3 3 3 3 2 4 3 3 3 2 3 3 3 3 2 3 3 3 3 3 3 3 18 8 8 19 100 14 11 12 97 10 0 3 7 8 7 15 4 3 2 3 4 3 2 3 3 3 4 3 3 3 5 6 4 3 8 5 3 3 3 6 5 3 3 7 3 3 3 4 3 3 3 23 4 2 8 9 5 3 3 3 4 13 11 8 6 13 5 15 16 10 3 3 3 5 5 5 5 6 6 5 3 3 3 3 3 3 4 6 5 5 4 3 3 5 11 17 6 6 3 3 3 3 3 4 5 16 10 7 6 12 16 5 3 4 3 4 10 3 4 3 2 3 3 3 3 4 3 3 2 2 3 3 3 3 3 3 3 4 7 4 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 6 4 5 5 3 3 4 6 4 17 8 25 46 83 22 4 2 4 5 3 2 4 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 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 2 3 3 2 2 3; 1HNMR: 81 81 dd 1H J 14 69 | 79 78 dt 1H J 16 78 | 78 78 ddd 1H J 14 38 55 | 76 75 m 2H | 74 74 m 2H | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C=C(C(=O)C(C)(C)C)n1ccnc1 | ir: 0 8 14 6 0 8 15 11 7 16 12 7 2 8 13 5 1 9 11 6 2 9 10 4 4 9 9 5 4 10 11 12 16 48 40 4 8 12 10 2 27 39 35 16 8 13 11 8 10 14 45 14 12 24 13 4 8 12 7 3 11 55 34 19 14 29 32 32 23 15 10 21 13 11 7 4 14 11 10 7 12 18 30 19 12 13 5 10 18 25 5 9 15 18 14 16 25 17 12 9 16 9 4 6 12 11 15 17 20 13 19 7 25 15 2 8 14 19 26 30 43 14 17 11 21 10 4 12 16 23 18 20 18 13 14 24 19 16 6 12 14 11 9 11 10 3 4 10 11 5 16 16 14 4 6 13 8 1 4 11 8 2 6 11 7 1 6 11 6 0 6 12 6 1 8 11 6 1 7 11 5 1 7 11 5 2 7 10 4 2 8 10 4 3 8 9 4 3 9 9 3 3 9 8 3 5 10 8 3 4 9 8 3 5 10 7 2 5 10 7 1 5 11 7 1 6 11 6 1 6 11 6 2 6 11 6 2 7 11 5 2 8 10 5 2 8 10 5 3 8 9 4 3 8 9 4 4 9 9 4 4 10 9 4 6 10 9 5 7 14 19 11 10 12 10 2 6 14 10 3 8 23 37 87 100 36 17 16 26 49 36 22 24 15 9 6 10 11 6 4 8 9 6 3 8 9 4 4 8 9 4 4 8 8 4 4 8 8 4 4 9 8 3 4 9 7 3 5 9 7 3 5 9 7 2 5 10 6 2 6 10 6 2 6 10 6 2 6 10 5 2 7 9 5 3 7 9 5 3 7 9 5 3 7 8 4 4 8 8 4 4 8 8 4 4 8 7 4 4 8 7 3 5 9 7 3 5 9 7 3 5 9 6 3 6 9 6 2 6 10; 1HNMR: 80 80 t 1H J 16 | 76 75 dd 1H J 16 42 | 72 72 dd 1H J 17 41 | 71 71 p 1H J 10 | 29 29 d 6H J 9 | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC=C(Br)C(=O)C(F)(F)F | ir: 16 9 2 9 12 10 6 8 11 6 3 8 13 8 11 11 11 8 8 9 11 6 5 12 25 35 6 11 10 4 5 10 10 5 8 12 10 11 15 19 18 9 13 19 11 4 7 11 11 9 13 15 9 5 8 14 10 2 8 13 9 6 8 13 9 5 10 18 13 5 10 14 10 13 16 23 7 9 11 10 6 5 10 10 5 7 20 100 22 6 11 10 4 6 12 9 5 7 8 35 7 25 19 11 6 10 27 25 19 27 23 10 4 8 15 9 4 14 44 21 13 11 13 10 5 9 13 7 4 9 11 6 4 9 12 8 7 10 13 15 30 22 12 6 6 10 9 4 5 11 9 4 5 11 8 3 5 12 8 0 50 8 7 5 7 10 7 4 7 10 7 3 7 10 7 3 7 10 6 4 8 10 6 4 8 10 6 4 8 9 6 4 8 9 5 5 9 9 5 5 9 9 5 5 9 8 4 5 9 8 4 6 10 8 4 6 10 8 4 6 10 7 3 7 10 7 3 7 11 7 3 7 11 7 4 7 10 6 4 8 10 6 4 8 10 6 4 8 9 6 5 8 9 5 5 9 9 5 5 9 9 5 6 10 9 4 6 10 9 9 11 13 13 8 24 18 14 14 12 19 38 22 29 37 42 24 12 11 9 4 8 10 7 5 8 9 6 4 7 9 6 4 8 9 6 5 8 9 6 5 8 9 5 5 8 8 5 5 9 8 5 6 9 8 5 6 9 8 5 6 9 7 4 6 9 7 4 7 10 7 4 7 10 7 4 7 10 7 4 7 9 6 4 7 9 6 5 8 9 6 5 8 9 6 5 8 8 6 5 8 8 5 5 8 8 5 6 9 8 5 6 9 8 5 6 9 7 5 6 9 7 4 6 9 7 4 7 9 7 4; 1HNMR: 78 78 t 1H J 9 | 39 39 td 2H J 9 66 | 17 17 p 2H J 66 | 15 14 h 2H J 69 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2nccs2)cc1OC1CCCC1 | ir: 1 2 4 7 4 4 3 2 2 1 2 1 2 2 2 1 4 4 2 4 1 3 9 3 2 6 5 11 4 2 2 3 11 23 12 12 5 3 2 2 7 19 40 26 13 7 6 2 1 2 7 9 22 15 19 5 8 8 8 10 7 16 6 9 3 6 12 9 26 9 50 19 37 24 27 44 2 2 4 2 1 1 2 2 2 3 8 11 10 6 7 10 6 9 24 18 7 4 3 2 2 3 4 4 6 7 44 53 24 38 30 14 19 12 7 7 9 4 8 6 16 8 23 11 24 20 47 26 42 14 16 5 4 2 2 1 1 2 1 1 2 1 2 7 10 1 1 1 2 4 14 17 4 11 10 3 3 2 2 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 1 1 1 1 1 1 1 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 2 1 1 2 1 1 2 2 2 2 3 2 7 6 3 5 5 3 14 15 15 9 10 20 22 25 77 100 58 24 95 30 20 7 1 4 6 1 0 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 d 1H J 42 | 76 75 dd 1H J 18 84 | 74 74 d 1H J 17 | 73 73 d 1H J 44 | 70 69 d 1H J 83 | 48 47 p 1H J 37 | 39 38 s 3H | 20 19 m 3H | 19 18 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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