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COc1ccc(C(C#N)=NOS(=O)(=O)c2ccc(Cl)cc2)cc1OC | ir: 9 10 5 7 21 12 27 14 2 7 10 13 14 39 6 5 35 4 6 3 5 4 3 3 9 7 4 1 2 3 2 1 10 5 5 10 8 25 6 4 6 2 2 6 3 5 6 6 8 4 4 0 4 24 100 31 11 4 4 0 3 4 8 0 12 89 7 16 23 7 6 1 5 4 4 2 5 7 3 49 5 7 12 48 20 4 4 22 36 14 13 24 63 3 6 3 2 2 4 20 8 2 1 4 1 1 1 1 2 1 0 1 3 10 18 13 6 4 3 6 6 3 42 33 2 9 8 3 4 3 2 1 1 1 2 1 1 3 5 21 20 6 11 3 11 18 12 19 10 5 8 20 5 3 2 5 3 1 2 7 10 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 3 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 0 1 2 2 1 1 2 1 0 1 3 1 1 2 4 3 3 17 12 68 35 47 14 23 9 3 2 2 2 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 79 m 2H | 76 75 m 2H | 75 74 dd 1H J 20 73 | 73 72 d 1H J 20 | 72 72 d 1H J 72 | 39 38 d 6H J 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(=O)OCCOC(=O)N(C)CC(=O)O | ir: 3 9 16 13 12 28 8 12 9 11 46 28 29 18 18 18 11 20 12 19 35 100 36 64 43 21 8 7 3 4 2 1 3 1 2 3 2 0 2 1 1 5 4 6 7 4 7 6 3 6 3 3 4 3 3 2 2 1 2 2 2 1 5 2 4 4 2 2 2 2 4 5 4 4 4 4 11 19 36 60 17 9 15 10 11 8 2 3 6 3 6 6 4 3 3 3 5 13 12 12 8 26 6 3 1 2 1 5 7 19 6 9 7 8 4 7 7 10 8 28 27 64 32 32 9 11 9 7 7 4 7 9 12 7 8 9 6 4 5 5 5 9 24 46 51 18 8 5 9 6 74 17 4 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 1 2 2 1 1 4 2 2 4 12 6 7 4 6 7 5 4 8 7 23 12 3 4 1 1 1 1 1 1 4 8 29 61 8 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 44 43 m 5H | 39 39 s 2H | 30 29 s 3H | 23 22 t 2H J 88 | 16 15 m 2H | 14 13 h 2H J 72 | 9 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 | ir: 3 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 3 5 4 3 4 3 5 11 4 12 5 3 3 4 8 3 3 5 4 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 6 8 7 3 3 3 2 3 2 3 4 4 4 4 9 5 24 4 7 6 4 3 3 3 3 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 6 6 5 3 2 3 2 3 2 2 2 2 2 2 2 3 3 7 4 8 8 11 6 11 8 6 4 4 4 2 2 3 2 1 3 3 2 1 3 3 0 0 7 100 26 6 1 8 6 4 3 3 5 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 3 5 4 4 3 3 4 7 4 8 19 9 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 70 70 m 2H | 68 68 m 2H | 56 55 dt 1H J 27 71 | 53 52 m 1H | 52 51 m 2H | 45 44 dd 1H J 50 122 | 43 42 dd 1H J 49 123 | 40 39 qt 1H J 24 50 | 38 38 s 2H | 21 21 s 2H | 21 20 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CSCc1ccccc1)c1ccccc1O | ir: 2 4 2 3 2 2 2 2 1 1 2 1 1 2 2 2 1 2 2 1 2 1 1 1 1 1 9 1 2 2 1 1 1 3 3 14 7 8 8 4 9 5 17 14 7 2 2 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 3 3 1 0 1 1 4 2 3 7 13 9 10 8 6 2 4 8 5 9 9 10 14 6 2 0 1 1 4 2 3 2 3 2 1 1 1 1 1 0 0 0 1 3 4 1 2 1 0 1 2 1 3 2 3 3 7 5 3 1 1 1 1 1 0 3 5 5 10 11 14 3 2 2 8 6 1 3 9 9 7 1 11 4 3 1 3 1 2 0 1 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 1 1 1 1 1 1 2 3 2 1 1 1 0 2 1 5 2 26 34 36 10 4 1 4 17 100 19 41 9 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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; 1HNMR: 78 78 dd 1H J 15 81 | 75 74 td 1H J 16 81 | 74 73 m 4H | 73 72 m 1H | 71 70 td 1H J 13 79 | 70 69 dd 1H J 14 84 | 40 39 s 2H | 37 37 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CC(c2ccc(C(F)(F)F)c(F)c2)CN(C(=O)N2CCSCC2)C1 | ir: 3 3 1 1 2 2 4 5 4 3 1 2 1 3 2 1 1 1 1 1 0 1 4 10 2 1 1 1 1 2 1 1 2 4 2 1 1 3 22 2 5 2 1 1 1 3 1 1 1 2 12 2 3 5 20 5 2 0 1 1 1 1 1 2 1 2 4 12 12 2 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 4 2 1 4 2 2 3 3 2 2 1 3 3 2 16 14 7 11 7 1 8 3 16 10 7 6 5 8 4 2 3 3 8 4 5 6 10 3 4 8 19 2 3 3 3 2 1 1 3 3 2 3 1 3 1 2 21 4 3 29 4 3 1 2 2 9 100 8 3 3 2 1 0 0 1 0 1 2 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 1 1 1 1 0 1 1 1 1 1 1 5 3 3 4 1 4 3 8 6 6 13 9 7 21 26 3 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 ddt 1H J 25 50 71 | 71 71 ddd 1H J 7 22 71 | 70 70 ddd 1H J 6 21 121 | 41 41 dd 1H J 52 118 | 39 39 dd 1H J 55 115 | 39 38 dd 1H J 51 117 | 37 36 m 5H | 36 35 s 2H | 29 28 m 5H | 28 27 m 1H | 24 23 dt 1H J 76 137 | 21 21 dt 1H J 75 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1COc1ccc(Br)cc1C(=O)O | ir: 1 1 1 1 0 1 5 8 3 3 5 1 2 3 16 7 6 10 20 24 11 100 23 11 9 4 4 2 3 0 1 1 1 0 1 4 3 1 1 2 5 9 14 11 2 1 1 3 1 0 1 3 8 23 15 3 2 1 1 1 1 2 2 2 2 1 1 3 10 11 3 2 2 4 7 22 16 20 11 6 8 3 2 18 10 4 3 7 1 3 2 6 4 2 1 0 1 1 1 3 1 1 0 4 4 3 3 2 5 2 4 4 3 2 1 3 2 1 12 7 2 1 1 1 2 8 12 2 1 1 1 1 0 1 0 5 11 24 3 2 1 2 5 8 8 7 12 51 11 20 5 7 6 6 14 1 1 1 1 3 3 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 2 3 4 4 6 24 24 33 5 4 3 0 0 1 5 55 78 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 d 1H J 24 | 78 77 dd 1H J 25 91 | 73 73 ddt 1H J 9 17 75 | 72 71 td 1H J 16 75 | 71 70 m 2H | 69 69 dd 1H J 10 74 | 51 51 d 2H J 9 | 38 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(N2CCC3(CCN(C(=O)Cn4nc(C(F)(F)F)c(Cl)c4C)CC3)C2)ccc1Cl | ir: 9 27 23 11 12 13 3 11 7 14 5 15 10 9 8 7 7 23 9 15 2 6 16 21 87 10 4 11 6 4 12 38 10 9 13 6 3 5 12 8 5 7 4 4 6 4 3 2 4 4 4 3 6 35 22 24 9 25 35 12 10 15 11 15 26 28 22 30 43 9 6 8 8 12 4 10 4 5 3 7 7 20 7 12 13 6 4 23 82 12 14 16 21 26 19 13 4 4 24 58 15 8 10 14 7 18 15 6 4 3 7 12 29 15 12 7 3 11 13 19 8 45 51 50 23 11 26 24 4 6 9 4 2 5 11 18 12 18 14 7 14 12 5 3 15 12 78 63 22 44 13 7 4 3 16 21 13 4 3 1 2 4 5 9 10 4 2 2 2 3 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 3 4 5 7 7 4 7 15 7 12 8 6 6 10 12 9 100 36 37 38 49 3 6 9 4 2 4 4 2 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 73 72 d 1H J 88 | 67 66 dd 1H J 20 88 | 64 64 d 1H J 21 | 50 50 s 2H | 39 39 s 2H | 37 36 ddd 2H J 35 62 125 | 34 33 m 7H | 22 22 s 2H | 19 18 ddd 2H J 35 62 128 | 17 17 m 2H | 16 16 ddd 2H J 36 63 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1c(C(F)(F)F)ccc(Cl)c1F | ir: 8 9 11 10 9 11 6 6 5 4 3 5 3 3 3 4 4 6 4 3 3 4 6 3 3 3 4 3 3 3 3 3 3 3 4 3 4 4 4 3 4 4 4 3 4 4 3 3 3 3 2 3 3 7 16 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 3 3 4 7 4 2 3 3 3 3 3 3 3 9 7 3 3 3 2 2 3 3 3 3 4 13 18 4 3 3 7 4 3 6 5 3 3 2 2 3 3 3 3 16 17 3 2 2 2 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 2 3 3 3 2 3 4 4 2 3 6 8 8 12 11 12 6 3 3 3 2 2 3 2 2 2 3 3 2 2 2 2 2 2 3 3 2 2 2 2 2 2 3 3 3 3 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 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 3 3 4 4 3 2 3 4 4 3 7 4 4 3 2 3 3 2 3 3 3 2 3 3 2 2 3 6 19 10 4 3 2 2 3 3 2 1 4 7 100 97 0 1 4 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 3 4 4 3 3 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; 1HNMR: 73 72 dq 1H J 25 87 | 72 72 dd 1H J 48 87 | 48 48 d 2H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(Cc2coc3c(Br)cccc23)CC1 | ir: 5 25 19 15 21 8 5 4 2 10 16 14 6 11 5 2 5 4 5 13 9 2 2 3 2 2 1 3 3 6 5 6 4 7 2 3 5 5 2 2 3 1 2 3 3 3 2 13 6 1 2 4 5 1 8 7 9 15 8 6 3 3 6 5 2 1 2 4 2 0 2 2 2 3 3 7 3 2 3 4 4 21 8 10 5 20 4 3 2 2 2 5 2 2 2 2 2 5 17 16 23 3 3 9 11 3 5 23 12 2 2 2 3 13 6 5 1 8 13 22 4 13 24 18 12 6 8 13 4 11 17 18 13 4 14 7 5 9 8 3 16 7 5 1 1 2 2 1 0 6 11 100 6 2 2 2 6 0 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 2 2 5 4 6 2 2 2 3 2 3 6 44 13 10 31 8 7 12 13 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 dd 2H J 11 92 | 77 76 dd 1H J 12 94 | 72 71 t 1H J 93 | 38 38 d 2H J 8 | 34 33 m 5H | 26 26 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccc2nc(OCCF)n(-c3ccnc(N)n3)c2c1 | ir: 4 5 8 6 8 5 10 10 8 5 6 6 5 2 4 3 4 5 3 3 2 3 3 3 3 2 2 4 5 5 4 5 6 6 8 19 21 11 5 4 3 6 3 4 3 5 4 10 8 2 3 2 3 3 8 6 3 2 1 2 2 1 1 4 3 2 7 10 3 4 3 6 8 9 5 6 3 3 3 2 1 1 1 2 2 1 2 1 1 2 2 2 2 1 1 2 6 3 1 1 1 1 1 2 2 4 2 1 2 2 2 2 1 2 2 2 2 1 1 2 3 3 4 2 2 2 1 4 2 2 1 2 2 3 5 9 5 3 3 4 7 8 4 8 26 21 39 78 38 100 36 6 6 7 5 0 3 7 12 3 4 3 2 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 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 1 1 1 1 1 1 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 2 3 3 4 15 12 3 2 2 1 1 1 2 1 1 2 1 1 1 2 2 5 8 11 8 2 2 2 2 2 1 3 3 3 24 60 8 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 d 1H J 42 | 79 79 d 1H J 21 | 78 77 d 1H J 63 | 77 76 dd 1H J 22 62 | 73 72 d 1H J 42 | 63 63 s 2H | 49 48 t 1H J 34 | 48 47 t 1H J 34 | 44 44 t 1H J 34 | 44 43 t 1H J 34 | 31 31 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC(CO)c1cccc(Cl)c1Cl | ir: 12 4 1 6 4 4 3 4 2 7 7 16 6 5 8 7 4 7 4 9 10 8 7 5 9 11 11 45 5 100 34 22 14 8 6 5 54 9 4 2 2 1 1 3 2 0 8 100 4 1 3 2 2 1 2 2 1 0 2 1 1 8 2 2 1 1 1 1 3 1 2 2 1 1 2 1 1 1 3 1 2 1 2 2 1 1 2 2 4 4 4 4 9 42 67 14 22 38 42 19 2 8 6 4 3 3 5 4 11 11 4 2 0 1 3 1 1 2 2 11 6 7 4 3 3 3 6 3 5 7 9 8 6 2 2 1 0 4 18 10 3 2 6 11 4 79 10 1 2 37 10 2 1 2 3 12 2 4 2 2 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 2 2 3 2 1 2 2 2 1 1 4 3 4 2 6 12 4 13 15 14 10 8 62 50 22 8 6 2 1 3 5 2 1 1 1 1 1 1 1 1 4 8 10 65 62 6 4 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 74 73 m 3H | 56 56 d 1H J 82 | 51 50 m 1H | 40 39 ddd 1H J 45 56 123 | 39 38 ddd 1H J 45 56 121 | 37 36 t 1H J 56 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1 | ir: 8 4 2 1 1 3 2 6 5 3 4 5 6 4 2 3 2 3 3 6 5 8 4 5 8 4 1 2 5 4 7 9 41 23 11 6 6 2 12 36 58 7 3 3 2 2 1 3 1 1 2 4 1 1 2 7 67 5 3 1 1 3 1 1 1 3 2 3 3 2 3 4 2 1 1 0 1 1 1 2 3 8 3 1 1 2 0 7 1 1 1 1 1 1 1 1 0 1 15 7 3 1 0 0 1 1 0 1 2 10 4 2 2 4 18 2 1 1 1 3 1 5 2 7 9 7 2 22 1 3 2 1 1 1 2 2 3 14 15 1 1 2 4 8 9 5 14 2 11 24 6 38 24 10 3 3 2 37 5 2 3 9 14 3 2 2 1 1 1 0 0 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 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 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 2 2 1 8 10 14 5 3 0 1 1 1 0 1 1 0 0 1 1 1 0 2 10 19 4 1 2 7 5 10 5 2 3 3 1 100 5 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 84 84 t 1H J 22 | 81 81 s 2H | 77 76 ddt 2H J 22 123 165 | 71 70 q 1H J 51 | 68 68 s 2H | 30 29 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Nc1ccc2ncn(-c3cc(C4CC4)[nH]n3)c2n1)c1ccc(F)cc1 | ir: 1 2 1 5 1 3 2 2 2 3 2 3 2 10 8 9 2 3 3 1 2 7 3 2 0 2 1 2 1 1 1 1 1 2 2 1 3 3 8 14 22 8 1 3 2 7 6 9 2 14 24 8 12 64 32 0 3 2 2 1 5 1 0 0 0 0 1 2 3 4 12 6 4 5 6 2 2 1 1 2 4 3 1 2 3 3 3 3 5 7 4 4 1 2 2 1 4 2 0 3 11 9 2 0 3 2 5 72 10 1 3 4 1 1 1 1 0 1 2 1 1 3 3 1 2 10 2 2 1 4 1 0 1 2 4 1 1 2 4 15 10 26 27 6 3 1 1 7 16 10 20 4 7 11 25 16 5 3 5 30 9 100 4 12 6 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 2 1 1 3 4 9 8 12 22 13 31 13 4 4 3 3 1 1 1 2 1 1 1 1 1 1 1 3 2 3 15 19 20 50 50 23 14 10 4 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 82 81 d 1H J 79 | 73 72 m 2H | 71 71 m 2H | 70 69 d 1H J 79 | 65 64 d 1H J 7 | 62 61 d 1H J 77 | 48 47 m 1H | 19 18 pd 1H J 7 51 | 16 15 d 3H J 62 | 11 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccnc1NCc1ccccc1 | ir: 2 2 1 1 1 1 2 2 1 2 2 2 4 5 6 9 2 4 8 4 5 12 14 20 39 16 29 12 5 3 11 2 3 1 1 3 5 1 26 65 30 5 4 3 3 2 2 2 2 2 2 1 2 2 3 2 1 1 1 2 1 1 5 6 1 1 1 4 3 5 1 1 2 1 2 15 8 2 9 63 5 3 2 2 3 3 3 5 5 8 3 2 1 1 1 2 2 2 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 3 13 5 1 2 3 5 3 5 3 1 1 3 1 1 4 8 1 1 2 2 7 1 8 8 9 67 12 13 4 2 7 3 1 1 3 2 2 36 3 3 14 100 30 5 16 2 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 7 22 15 3 4 2 2 1 2 2 22 93 15 2 2 3 2 2 3 2 3 2 6 13 10 23 21 4 5 4 5 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 t 1H J 56 | 82 82 dd 1H J 20 46 | 80 80 dd 1H J 21 81 | 74 72 m 5H | 69 68 dd 1H J 46 82 | 47 47 dt 2H J 8 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CC[C@@H](O)C[N@@+]1([O-])Cc1ccccc1 | ir: 18 10 12 14 18 7 2 12 18 17 10 13 17 11 5 9 13 9 4 9 11 4 4 9 10 3 4 10 11 6 16 33 12 23 21 37 14 3 4 15 32 24 18 15 13 5 6 18 12 5 7 11 7 0 5 12 7 2 8 14 6 0 8 15 6 0 9 12 19 23 14 17 14 7 10 16 9 5 12 16 15 14 14 13 13 19 36 100 88 78 48 33 25 25 23 15 7 10 20 19 8 6 13 13 9 9 15 8 5 10 10 11 3 9 15 9 3 10 17 10 9 10 18 10 3 9 14 9 8 18 12 9 6 10 20 15 5 9 9 3 3 12 22 34 33 18 12 3 4 9 8 10 11 10 7 3 4 10 7 2 5 10 7 1 5 10 6 1 5 11 6 0 6 11 5 1 6 10 5 1 6 10 5 2 7 10 4 2 7 9 4 3 8 9 4 3 8 8 3 3 8 8 3 4 8 8 3 4 9 7 2 4 9 7 2 5 10 7 1 5 11 6 1 5 10 6 1 6 11 6 1 6 10 5 1 6 10 5 1 6 9 5 2 7 9 4 3 7 9 4 3 8 9 3 3 8 8 3 4 8 8 3 4 10 8 3 5 10 8 4 6 11 9 3 9 12 12 7 9 17 13 8 13 22 18 20 75 67 43 42 13 12 10 9 44 48 32 6 9 9 5 4 7 9 5 3 7 8 5 4 8 8 4 4 8 8 4 4 8 8 4 5 9 7 3 5 8 7 3 5 9 6 2 5 9 6 2 5 9 6 2 5 9 6 2 6 9 5 2 6 9 5 2 6 8 5 3 7 8 4 3 7 8 4 3 7 8 4 4 7 7 4 4 7 7 3 4 8 7 3 4 8 7 3 5 8 6 3 5 8 6 3 5 9 6 2 5 9 6 2; 1HNMR: 76 75 ddp 2H J 9 29 48 | 74 73 m 3H | 45 44 d 1H J 71 | 43 42 dt 1H J 9 136 | 42 41 dt 1H J 8 136 | 41 40 m 1H | 35 34 m 2H | 33 32 m 1H | 21 20 m 1H | 20 18 m 1H | 17 16 m 2H | 14 13 d 2H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1[nH]ccc1-c1ccc(I)cc1 | ir: 15 7 8 19 9 46 30 5 6 3 5 4 2 4 4 2 1 2 5 4 4 2 3 1 1 2 1 1 1 1 3 2 1 2 2 2 2 3 2 4 12 21 19 21 16 8 4 4 1 2 2 1 12 35 98 67 25 16 11 29 20 14 11 13 3 1 2 2 7 14 1 1 1 2 2 7 14 7 17 18 15 4 5 9 14 5 20 4 10 4 7 3 3 12 26 21 7 5 4 4 8 45 31 22 2 3 2 2 2 1 3 3 3 6 1 7 18 15 4 7 25 18 31 22 42 14 6 10 9 12 5 3 7 6 2 9 6 2 2 5 4 18 12 16 7 5 16 14 5 4 1 22 3 7 1 1 1 0 1 2 3 8 0 1 0 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 2 2 2 1 1 1 2 3 4 2 6 5 11 34 31 60 100 55 18 17 12 19 8 5 5 21 24 12 5 1 2 2 1 1 2 3 18 96 36 8 1 1 1 0 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 66 | 77 77 m 2H | 72 72 m 2H | 67 67 dd 1H J 38 67 | 62 62 d 1H J 37 | 25 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccc(Br)cc2CN1Cc1ccc(F)cc1 | ir: 1 2 3 1 1 1 3 8 2 4 1 1 4 2 1 3 2 1 1 1 1 0 1 2 4 9 25 7 1 2 2 0 0 2 1 2 4 5 3 11 26 9 2 1 1 3 5 3 9 4 5 3 3 4 20 29 46 6 2 0 2 5 4 0 2 2 1 1 5 12 1 0 1 1 0 0 1 1 1 5 6 6 3 1 2 5 9 3 2 2 0 1 4 5 2 1 15 16 5 4 1 7 10 2 2 1 1 1 1 1 0 1 1 1 1 1 4 9 9 12 3 3 1 3 7 28 13 1 1 2 6 7 11 4 2 1 2 8 6 2 1 1 2 2 3 2 6 11 10 7 2 6 5 10 32 5 2 2 1 1 8 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 2 2 2 1 1 3 4 3 6 19 30 100 30 3 9 6 2 2 2 1 1 1 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 79 d 1H J 89 | 76 75 dd 1H J 23 89 | 75 74 dt 1H J 9 21 | 74 73 ddt 2H J 9 35 81 | 71 70 m 2H | 47 47 t 2H J 9 | 45 44 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@H]1C(=O)N(CC(=O)OC(C)(C)C)CCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1 | ir: 18 9 11 14 12 12 5 6 6 11 14 11 4 3 3 2 3 13 14 8 8 3 2 3 4 6 7 8 21 11 8 15 24 87 16 18 29 39 27 7 31 13 6 4 4 3 4 3 4 4 4 5 4 5 3 3 3 5 4 5 12 5 3 8 4 4 7 10 7 2 7 3 7 8 4 6 5 6 5 3 2 4 10 16 5 6 5 4 11 6 4 5 4 3 3 7 7 9 5 8 8 7 9 10 11 16 9 8 5 4 3 8 16 11 14 7 5 17 16 32 36 33 20 40 40 21 17 18 1 6 20 28 28 22 20 26 18 6 4 4 6 10 13 25 25 69 100 20 8 41 20 8 5 6 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 2 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 2 2 3 3 4 5 4 4 4 11 9 8 9 6 7 6 11 14 0 61 0 29 49 19 4 5 4 2 2 3 3 3 3 2 3 2 2 2 2 2 2 2 2 2 4 8 36 43 24 4 5 4 3 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 74 73 m 6H | 57 57 d 1H J 86 | 51 51 s 2H | 50 49 t 1H J 92 | 44 43 dq 1H J 64 86 | 41 40 m 2H | 38 37 ddd 1H J 44 60 115 | 37 37 ddd 1H J 42 63 117 | 37 36 s 3H | 36 35 m 2H | 31 30 dd 1H J 92 158 | 28 27 dd 1H J 93 158 | 14 14 s 8H | 14 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1cc(C)ccc1-n1cnnn1 | ir: 10 8 5 3 6 23 10 3 2 25 5 2 3 7 19 4 3 9 10 2 11 4 2 2 1 2 3 2 7 5 3 2 2 2 12 1 2 3 3 7 4 5 12 7 4 5 3 2 9 23 3 4 3 7 67 3 4 5 2 4 2 3 9 4 6 6 5 14 8 4 3 14 16 16 22 6 4 4 2 1 2 3 2 1 3 2 9 15 14 49 4 2 6 5 5 3 6 6 7 11 7 9 2 5 4 3 6 24 11 4 3 27 56 13 7 6 18 30 20 10 5 8 7 10 15 18 43 16 8 19 0 4 5 3 7 13 16 12 2 3 3 2 5 19 52 18 7 4 4 24 4 7 13 2 16 9 3 1 2 3 2 1 5 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 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 3 5 6 3 5 7 10 8 4 4 7 6 4 14 13 42 90 16 30 100 17 7 7 2 3 5 3 2 5 3 2 1 2 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 93 92 s 1H | 75 75 d 1H J 85 | 73 73 m 1H | 71 71 m 1H | 42 41 q 2H J 65 | 30 29 m 2H | 27 27 t 2H J 79 | 23 23 d 3H J 9 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)C(C)(C)Sc1cccc(C=CN2C(=O)c3ccccc3C2=O)c1 | ir: 2 1 2 5 3 2 2 2 2 2 4 9 5 2 2 2 2 1 2 2 1 1 1 1 1 1 1 4 1 1 3 3 1 1 1 1 2 6 16 71 27 7 2 1 2 10 5 14 1 0 1 2 1 0 1 2 2 2 4 4 3 4 3 3 4 2 4 2 4 2 3 2 2 2 2 3 5 8 3 8 5 8 3 3 2 1 6 2 1 1 2 1 3 7 2 1 1 2 3 2 1 3 2 5 1 1 1 2 1 2 3 1 1 1 2 9 4 4 4 4 7 5 9 3 3 8 4 31 19 16 9 5 25 5 1 2 2 3 2 3 8 4 1 5 10 60 5 2 1 1 1 3 9 100 19 17 6 4 3 3 2 2 1 0 1 2 1 1 4 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 1 1 1 1 1 1 2 1 2 3 6 6 22 6 6 85 14 4 4 3 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 dd 2H J 31 51 | 79 78 d 1H J 135 | 78 77 dd 2H J 31 51 | 74 73 m 1H | 73 73 dd 1H J 58 78 | 73 72 ddd 1H J 12 21 57 | 71 71 t 1H J 21 | 70 70 m 1H | 17 16 s 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1ccc(C(=N)NO)cc1 | ir: 4 10 12 7 2 4 2 1 2 3 6 8 5 8 2 5 6 4 4 5 5 4 6 2 6 6 6 3 12 12 9 4 4 4 5 6 2 1 1 1 1 2 2 1 1 1 1 1 2 0 1 1 1 2 10 6 1 1 1 1 2 3 5 4 5 2 3 3 5 11 3 2 2 3 1 1 2 1 1 1 1 1 1 1 1 2 10 4 2 2 4 1 1 4 43 66 15 3 2 2 1 1 1 1 0 0 1 0 1 0 1 1 2 1 1 1 2 2 3 2 2 1 0 1 1 1 0 1 1 1 1 1 1 1 2 2 9 17 29 10 14 17 1 2 1 0 0 1 1 1 1 2 2 2 0 1 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 2 7 3 3 1 2 3 9 8 8 3 2 2 1 6 4 100 38 5 2 2 1 0 2 65 15 0 1 1 1 0 3 18 14 2 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 91 d 1H J 24 | 77 77 s 1H | 75 75 m 2H | 70 69 m 2H | 62 62 d 1H J 24 | 61 60 ddt 1H J 56 114 170 | 54 53 m 1H | 53 52 ddt 1H J 13 24 169 | 46 45 dt 2H J 13 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H](O)[C@@H](N)Cc1ccccc1 | ir: 2 10 10 3 4 4 2 5 10 7 14 6 4 19 8 16 4 18 7 29 16 18 9 14 11 7 5 5 3 3 5 12 6 3 3 2 4 2 5 23 23 3 4 3 3 6 12 3 2 3 2 2 1 0 2 4 2 0 1 3 4 21 2 5 2 5 6 9 9 13 32 8 3 4 3 7 3 13 21 4 5 6 20 25 6 2 6 6 6 47 12 13 3 5 4 2 2 3 9 5 2 2 2 2 2 3 2 2 4 7 4 6 3 2 4 7 4 8 6 4 3 3 4 4 3 3 7 9 9 14 11 29 41 20 16 23 5 2 3 1 1 2 9 4 7 5 4 1 1 3 3 64 1 2 2 0 1 1 1 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 2 1 1 1 3 2 1 2 3 4 1 3 1 3 2 3 8 21 9 15 47 14 4 4 2 1 2 26 13 3 1 3 2 3 15 15 6 6 6 7 4 5 100 74 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 73 m 2H | 73 72 m 3H | 39 38 dddd 1H J 17 50 67 83 | 37 36 dddd 1H J 18 41 62 82 | 36 35 m 3H | 35 34 dddd 1H J 18 33 51 121 | 33 33 d 1H J 50 | 33 32 h 1H J 65 | 30 29 ddt 1H J 9 64 145 | 28 27 ddt 1H J 8 62 145 | 21 20 dddd 1H J 42 56 73 119 | 19 17 m 3H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CNc1nc(C(=O)O)ccc1C#N | ir: 3 2 10 9 4 7 6 2 2 2 1 11 3 2 2 2 3 13 9 2 3 3 26 21 7 3 2 2 1 2 2 1 1 1 1 1 1 1 1 2 3 3 17 20 2 2 1 1 1 1 1 1 2 1 2 3 3 1 2 4 2 2 2 1 1 1 1 1 1 1 1 1 3 2 2 2 1 2 12 46 3 4 1 1 2 3 2 1 1 6 2 1 2 2 8 1 2 1 1 1 4 2 1 1 1 1 1 1 2 3 2 1 2 1 0 5 3 2 2 2 3 4 8 2 2 2 3 3 2 1 2 2 1 1 1 2 1 1 1 1 2 3 15 10 3 1 1 2 2 0 16 6 2 2 17 8 1 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 3 7 3 2 1 1 1 2 1 1 23 100 62 4 2 1 2 1 1 1 2 3 4 4 16 35 4 2 2 2 4 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 82 82 d 1H J 81 | 79 78 d 1H J 82 | 66 66 t 1H J 48 | 35 34 t 2H J 50 | 20 19 dtt 1H J 53 66 134 | 10 10 d 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cccc(CCc2nnc(-c3ccc4[nH]ncc4c3)s2)c1 | ir: 2 2 3 3 3 4 3 4 7 6 17 82 73 17 7 2 1 3 3 2 2 4 3 2 2 9 3 4 7 11 50 8 4 3 3 2 3 7 4 4 15 18 10 7 7 7 24 35 19 6 5 10 7 11 16 7 6 6 6 3 3 3 3 2 3 5 5 5 13 16 8 4 3 2 2 2 3 3 4 3 5 4 4 5 9 17 8 5 5 9 3 3 4 4 3 5 6 4 5 4 4 5 61 4 4 2 2 4 4 6 10 18 90 18 14 7 2 3 3 4 8 6 5 7 8 8 3 11 4 3 3 4 4 3 3 2 3 2 3 4 52 6 3 14 5 2 4 55 0 4 4 1 3 7 12 7 19 10 3 4 7 3 2 1 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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 3 2 2 4 5 19 8 20 40 100 38 11 16 5 4 3 3 3 3 3 4 5 5 3 2 3 2 2 2 3 2 4 4 20 30 13 20 25 7 3 2 2 3 2 2 2 2 2 2 2 2 2 3 6 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; 1HNMR: 84 83 d 1H J 18 | 81 81 t 1H J 19 | 78 77 dd 1H J 22 92 | 77 76 d 1H J 91 | 73 72 td 1H J 50 77 | 71 69 m 3H | 32 31 td 2H J 8 74 | 30 29 ddt 2H J 8 65 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCC(C)CC=O | ir: 3 14 17 9 5 13 20 9 5 10 15 9 7 12 14 10 6 20 17 14 17 29 12 11 20 20 13 6 3 10 10 2 3 11 9 3 4 13 11 6 7 11 9 2 6 16 12 0 8 16 9 0 8 15 7 2 8 14 7 6 10 23 10 4 11 16 23 7 23 14 11 4 13 15 12 4 14 15 6 4 10 11 5 3 9 10 3 3 10 9 3 4 11 10 4 10 16 12 6 14 20 16 10 20 34 39 44 52 44 41 42 16 39 9 5 11 43 21 15 23 19 11 7 16 16 7 5 11 14 10 9 13 15 6 3 10 11 4 4 9 10 4 6 13 16 6 12 63 69 100 11 18 15 5 6 12 8 2 5 11 7 2 5 11 7 1 5 11 6 0 6 12 6 0 6 12 6 1 7 11 5 1 7 10 5 2 7 10 4 2 8 9 4 2 8 9 3 3 8 9 3 3 9 8 2 3 9 8 2 4 10 8 2 4 10 7 1 5 10 7 1 5 11 6 1 5 11 6 0 6 11 5 1 6 11 5 1 7 11 5 2 7 10 5 2 7 10 4 3 8 10 4 3 8 9 4 3 9 9 3 5 9 8 4 5 11 8 7 8 20 14 14 6 12 19 32 20 16 19 5 21 21 25 6 71 52 16 6 8 15 7 3 7 10 6 2 7 9 5 3 7 9 5 3 7 9 4 3 8 9 4 3 8 8 4 4 8 8 3 4 8 7 3 4 9 7 3 5 9 7 2 5 9 6 2 5 10 6 2 6 10 6 1 6 10 6 2 6 10 5 2 6 9 5 2 7 9 5 3 7 9 4 3 7 8 4 3 8 8 4 4 8 8 4 4 8 7 3 4 8 7 3 5 9 7 3 5 9 6 3 5 9 6 2 5 9 6 2 6 10; 1HNMR: 95 94 td 1H J 18 65 | 25 24 ddd 1H J 65 78 159 | 22 21 ddd 1H J 64 79 159 | 17 16 m 1H | 16 14 dh 1H J 66 133 | 15 13 m 1H | 13 12 m 1H | 12 11 m 2H | 9 9 t 9H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CC2COCC(C1F)N2C(=O)OCc1ccccc1 | ir: 55 19 4 19 28 11 5 22 30 12 6 18 23 18 13 17 21 14 17 15 18 8 5 13 16 7 7 23 28 11 28 42 17 5 5 16 14 1 19 73 100 23 19 13 15 4 7 17 9 13 16 18 11 1 10 40 13 0 24 18 9 2 22 42 13 3 14 40 26 31 14 16 9 8 18 15 23 13 16 17 9 5 12 12 5 4 12 12 11 12 13 11 5 7 14 13 4 12 17 14 14 17 25 24 20 14 24 15 3 14 27 33 32 27 28 14 8 16 39 28 36 23 28 17 16 20 25 12 10 11 15 9 4 14 28 28 46 17 16 7 6 13 28 56 68 44 17 6 8 14 84 70 15 16 10 3 7 14 10 2 7 14 9 2 7 14 9 1 8 15 8 1 8 15 7 1 9 14 7 2 9 14 7 3 9 13 6 3 10 12 6 3 10 12 5 4 11 11 5 4 11 11 4 5 12 10 4 6 12 10 3 6 12 10 3 6 13 9 3 7 13 8 2 7 14 8 2 8 14 8 2 8 14 7 2 9 13 7 3 9 13 6 3 10 12 6 4 10 12 6 4 11 11 6 5 11 11 5 5 11 11 5 6 12 10 4 6 13 11 5 8 16 11 5 10 19 16 10 21 20 13 8 15 39 29 47 57 93 63 19 14 14 9 4 9 14 7 3 9 12 6 4 10 12 6 4 10 11 6 5 10 11 5 5 11 10 5 5 11 10 5 6 11 10 4 6 12 9 4 7 12 9 3 7 12 8 3 7 12 8 3 8 13 8 3 8 12 7 3 8 12 7 4 9 12 7 4 9 11 6 4 9 11 6 5 10 11 6 5 10 10 5 6 10 10 5 6 11 9 5 6 11 9 4 7 11 9 4 7 12 8 4 7 12 8 4 8 12 8 3; 1HNMR: 74 73 d 4H J 41 | 73 73 m 1H | 52 52 d 0H J 66 | 52 51 s 2H | 51 51 d 0H J 66 | 45 43 m 2H | 41 40 m 2H | 39 37 m 2H | 30 29 ddd 1H J 32 83 150 | 27 26 ddd 1H J 32 83 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(N2C(=O)c3ccn(C4CC4)c3C2c2ccc(Cl)cc2)cn(C)c1=O | ir: 13 7 2 13 12 6 2 10 10 5 1 7 20 5 1 8 14 3 1 7 10 3 2 16 10 4 2 10 10 1 2 9 9 3 5 14 19 16 10 18 21 25 90 100 48 18 27 17 19 4 9 14 7 3 10 46 24 1 7 11 5 0 8 19 25 8 10 13 5 10 9 11 5 3 9 15 10 5 9 9 4 9 12 8 4 7 21 19 9 5 9 14 6 14 23 12 13 11 12 8 2 5 13 11 16 10 14 9 5 10 21 14 21 9 14 8 4 10 16 8 28 13 13 7 1 8 13 20 10 16 32 8 14 14 13 18 5 11 71 5 9 17 10 5 15 13 20 18 18 55 74 27 13 12 9 2 6 67 21 14 9 10 7 1 5 9 6 1 6 10 6 1 5 10 5 0 6 9 4 1 6 9 4 1 6 9 4 2 7 8 3 2 7 8 3 2 7 8 3 3 8 8 2 3 8 7 2 3 8 7 2 4 9 6 2 4 9 6 1 4 9 6 1 5 9 5 1 5 10 5 0 5 9 5 1 6 9 4 1 6 9 4 2 6 8 4 2 7 8 4 3 7 8 3 3 7 8 3 3 8 7 3 3 8 7 2 4 8 7 4 6 9 6 2 5 9 6 2 7 11 10 6 8 14 10 19 53 67 34 18 44 74 28 15 12 11 7 2 7 9 5 3 7 8 4 3 7 8 4 3 7 7 3 3 7 7 3 3 8 7 3 4 8 6 2 4 8 6 2 4 8 6 2 5 8 6 2 5 9 5 2 5 9 5 1 5 9 5 2 6 8 5 2 6 8 4 2 6 8 4 3 6 7 4 3 7 7 3 3 7 7 3 3 7 7 3 4 7 6 3 4 8 6 3 4 8 6 2 4 8 6 2 5 8 5 2 5 8 5 2; 1HNMR: 75 75 p 1H J 14 | 73 73 m 4H | 71 71 p 1H J 11 | 70 70 m 1H | 65 65 d 1H J 59 | 63 63 d 1H J 10 | 41 41 m 1H | 34 33 d 3H J 10 | 20 20 d 3H J 13 | 16 15 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2ccc(N3CCN(Cc4ccccc4)CC3)cc2c(=O)o1 | ir: 1 2 2 1 0 1 3 3 4 2 3 1 1 1 2 1 0 1 2 1 2 2 1 1 0 1 1 1 1 3 2 1 1 1 2 4 3 2 3 13 15 4 3 1 1 1 2 1 1 1 1 1 2 2 7 6 3 4 1 1 1 2 2 1 2 2 2 3 3 3 1 2 1 1 1 1 2 2 4 1 10 2 2 12 12 2 1 1 2 6 0 1 1 1 1 1 1 3 4 2 3 4 1 1 4 2 1 1 1 1 0 1 2 1 0 1 2 1 1 1 3 2 3 2 2 2 1 1 1 1 3 7 4 2 2 4 3 4 0 1 1 1 3 2 1 1 1 3 5 1 1 2 2 7 3 13 4 100 3 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 3 2 5 3 8 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 2 2 3 12 7 4 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 76 d 1H J 23 | 73 72 m 7H | 72 71 dd 1H J 22 88 | 37 37 s 2H | 31 31 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(CCNCc2ccccc2)CC1 | ir: 2 4 2 5 16 5 2 3 1 5 7 16 6 1 1 1 1 1 2 1 3 3 1 1 1 0 1 1 2 2 14 5 1 2 2 1 4 2 4 9 53 17 11 3 4 2 5 9 2 2 2 1 2 14 22 0 6 3 3 2 3 7 9 5 7 3 2 11 4 3 4 2 7 2 1 1 2 1 3 1 1 0 0 0 1 0 1 1 0 4 1 1 1 3 1 1 2 3 4 1 1 2 4 3 10 8 3 1 24 14 7 7 4 32 10 14 4 5 8 6 8 6 1 14 14 1 4 9 2 5 14 9 14 11 7 25 7 3 2 3 2 3 2 24 3 1 2 1 1 6 4 100 4 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 2 2 2 2 2 2 1 2 2 3 2 4 25 12 13 36 16 3 1 1 1 3 1 0 1 1 0 0 1 1 1 1 4 6 20 56 23 5 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 72 m 6H | 39 38 dt 2H J 10 53 | 38 37 m 3H | 34 33 ddd 2H J 57 86 122 | 28 28 q 2H J 51 | 19 18 ddt 2H J 57 86 125 | 17 15 m 3H | 15 15 dt 2H J 52 65 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nn(-c2ccc(O)cc2)c(N(CC)CC)c1C#N | ir: 2 2 5 4 5 2 2 3 3 2 9 3 8 3 3 7 2 2 3 1 3 5 4 5 1 2 2 1 1 2 1 1 1 1 1 1 2 1 4 12 4 3 6 4 2 5 2 2 2 4 3 3 4 4 3 26 35 9 4 2 2 3 2 0 1 2 1 0 4 8 2 2 5 4 1 3 4 5 7 27 36 51 8 15 4 4 3 12 32 3 2 4 2 2 2 2 1 3 1 2 1 2 1 1 1 5 7 2 2 2 5 3 2 2 2 2 6 4 4 7 2 1 1 2 2 3 4 4 3 2 3 3 3 1 5 26 6 2 1 2 1 0 1 2 15 3 1 3 7 12 4 3 6 17 4 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 27 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 3 2 2 2 2 2 3 2 2 2 2 3 5 2 6 8 6 8 22 9 12 5 3 2 3 11 100 6 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 s 1H | 76 75 m 2H | 70 70 m 2H | 37 36 q 4H J 65 | 28 27 q 2H J 59 | 13 13 t 3H J 59 | 11 10 t 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C#Cc2cc(C(=O)N3Cc4ccccc4C3)ccc2OC)c1 | ir: 10 6 1 3 2 2 1 2 3 2 2 2 4 6 3 3 4 7 4 3 5 6 9 6 3 2 2 2 6 6 6 5 6 5 15 11 22 31 26 5 13 67 17 2 8 22 42 10 4 2 2 6 3 3 19 39 13 8 3 1 2 3 5 13 8 5 7 28 18 19 9 4 3 3 4 6 1 4 7 6 8 7 4 2 1 3 12 10 11 14 10 8 1 2 6 4 3 7 3 6 0 1 2 2 6 2 3 1 0 2 13 4 1 7 16 3 2 6 10 3 1 3 6 9 10 5 4 6 1 4 6 33 30 5 1 1 2 15 3 17 11 11 14 13 3 14 19 27 5 9 9 30 14 7 14 13 3 2 7 4 12 2 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 6 2 2 1 2 2 3 4 6 14 7 80 30 100 14 7 9 3 3 3 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 80 79 d 1H J 22 | 77 77 dd 1H J 21 87 | 73 73 t 1H J 69 | 73 72 m 3H | 72 71 m 2H | 71 70 m 2H | 69 69 ddd 1H J 12 22 71 | 46 46 d 4H J 8 | 39 38 s 2H | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)n1nc(I)c2cc([N+](=O)[O-])ccc21 | ir: 18 10 9 9 20 15 12 9 14 7 10 12 14 8 12 17 20 8 3 10 15 5 4 12 20 14 13 14 11 3 3 11 11 6 4 12 9 3 7 14 9 6 6 13 8 3 10 19 10 26 42 24 14 4 6 11 7 5 47 29 12 14 19 14 7 4 12 15 7 1 8 11 6 3 21 15 4 2 9 11 3 2 9 11 4 5 19 46 62 7 13 20 10 7 18 16 9 9 13 11 4 7 15 27 0 7 11 9 3 7 12 8 6 28 13 7 3 20 19 21 26 30 31 18 20 13 54 83 26 54 41 61 9 20 23 9 4 9 12 5 4 10 10 4 5 14 19 40 20 12 12 9 6 12 29 47 9 15 12 32 11 12 10 3 7 14 32 2 6 11 7 1 6 11 8 6 8 12 6 2 7 11 5 2 7 10 5 2 8 10 4 3 8 9 4 3 8 9 3 3 9 9 3 4 9 8 3 4 9 8 2 4 10 7 2 5 10 7 2 6 11 7 2 6 11 6 1 6 11 6 1 6 11 6 2 7 11 5 2 7 10 5 3 8 9 5 3 8 9 4 3 8 9 4 4 8 9 4 5 10 8 3 5 9 9 4 6 10 11 8 8 20 17 7 6 10 8 5 8 13 13 11 28 28 100 63 39 51 57 18 11 14 8 3 8 12 6 3 8 11 5 3 8 10 5 3 8 10 4 4 9 9 4 4 8 8 4 4 9 8 4 4 9 8 3 5 9 7 3 5 9 7 3 5 10 7 2 6 10 6 2 6 10 6 2 6 10 6 2 7 10 5 3 7 9 5 3 7 9 5 3 7 9 5 4 8 8 4 4 8 8 4 4 8 8 4 5 8 8 4 5 9 7 3 5 9 7 3 5 9 7 3 6 9 6 3 6 10 6 2; 1HNMR: 88 88 dd 1H J 9 18 | 84 84 t 2H J 14 | 16 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1(N(C)S(=O)(=O)c2ccc(OC)cc2)CCCCC1 | ir: 7 7 2 6 13 4 13 6 7 5 3 7 7 8 1 6 4 3 3 3 4 2 1 2 2 2 2 2 4 6 8 15 2 4 3 2 2 4 2 2 3 4 1 1 8 2 2 1 2 4 5 100 7 3 16 59 5 6 3 4 7 2 7 19 4 3 2 2 2 9 4 3 4 2 1 10 3 6 10 1 3 12 9 40 60 44 15 6 14 15 3 2 1 2 2 3 6 14 11 10 19 16 30 8 3 2 4 5 2 1 5 5 2 2 2 3 2 7 8 22 17 4 3 6 16 14 5 4 4 3 3 2 3 3 3 2 1 4 2 1 1 1 1 2 5 32 10 59 7 5 4 1 14 2 1 1 0 1 1 0 2 25 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 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 3 2 3 4 3 2 3 3 3 8 12 10 32 60 10 2 3 3 1 1 2 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 m 2H | 71 70 m 2H | 38 38 s 2H | 37 37 s 2H | 29 28 s 2H | 22 21 ddd 2H J 47 73 121 | 20 19 ddd 2H J 46 74 121 | 18 17 ddtd 2H J 47 59 74 137 | 17 16 m 2H | 16 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1ncc2nc(C(=O)OCC#N)c(C)nc21 | ir: 8 14 16 85 49 17 15 10 8 9 27 49 15 28 17 4 3 7 7 4 3 8 8 6 4 9 9 9 8 9 10 3 3 7 6 2 4 65 12 6 6 6 6 4 6 7 5 3 5 6 5 4 5 6 5 2 5 18 7 39 11 10 5 4 10 17 6 5 12 26 13 11 10 11 28 7 6 5 6 13 76 14 2 3 7 6 3 3 6 6 4 7 11 14 17 14 34 15 7 9 13 13 48 7 5 5 3 5 6 5 9 17 6 9 20 39 25 24 13 18 9 8 6 8 15 7 4 20 78 10 8 5 17 7 5 6 5 5 5 6 6 6 5 5 5 4 5 5 84 10 7 3 6 100 3 3 58 0 4 7 5 2 4 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 5 20 4 3 5 6 4 3 5 5 4 3 5 5 4 3 5 5 4 3 5 5 3 3 5 5 3 4 5 5 3 4 5 5 3 4 5 5 3 4 6 5 3 4 6 4 3 4 6 4 3 4 6 4 3 4 6 4 3 4 6 4 3 4 5 4 3 5 5 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 6 5 4 5 10 13 5 6 7 6 8 5 7 5 5 6 10 8 20 22 14 6 4 5 6 6 4 5 6 4 3 5 5 4 3 5 5 4 3 5 5 4 3 5 5 4 3 5 5 4 4 5 5 3 4 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5; 1HNMR: 79 79 s 1H | 51 51 s 2H | 44 44 q 2H J 56 | 26 26 s 3H | 16 15 t 3H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccccc1-c1nc2c(C)cccc2c(=O)o1 | ir: 4 4 9 4 4 4 5 4 7 6 4 4 4 7 13 10 6 11 23 15 9 7 4 3 4 8 10 9 6 6 4 3 3 4 3 5 8 9 5 5 24 94 46 10 7 16 13 6 6 6 4 3 8 4 2 2 3 3 3 2 4 6 4 3 5 5 8 6 5 12 5 4 5 5 13 11 6 4 3 5 4 4 5 3 5 3 2 2 3 3 2 4 7 13 14 4 3 3 2 4 5 3 3 5 7 6 6 4 3 3 4 9 6 11 4 5 3 7 13 15 14 9 23 17 22 28 14 22 5 5 7 5 5 5 3 5 4 14 26 55 17 8 12 37 100 11 11 14 10 17 41 17 41 11 4 22 9 5 16 47 8 16 3 3 3 2 2 3 3 2 2 2 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 6 5 4 5 5 4 3 4 5 4 3 4 8 8 8 7 14 29 63 77 0 6 12 6 4 4 5 3 5 6 4 3 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 80 dd 1H J 13 71 | 79 79 dd 1H J 15 73 | 75 75 ddd 1H J 16 75 82 | 74 74 dd 2H J 13 82 | 74 73 t 1H J 72 | 73 73 td 1H J 13 74 | 25 24 d 3H J 7 | 22 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2c(c1)SCCCN2N=C1CCNCC1 | ir: 2 2 6 2 7 3 2 2 2 1 2 1 4 14 7 1 1 2 2 1 1 2 9 13 5 3 8 17 13 4 1 1 2 4 2 3 3 3 3 5 6 8 35 14 12 10 13 9 11 42 14 100 26 7 7 3 7 8 10 4 2 2 2 5 5 7 17 8 3 0 10 19 4 3 1 3 15 14 2 2 10 4 1 1 2 6 7 2 4 2 1 2 2 3 9 2 2 3 1 2 2 1 3 5 2 2 5 3 17 55 50 20 16 9 15 21 43 20 14 6 4 7 5 4 3 4 9 25 19 25 18 14 5 5 2 6 5 7 2 2 2 5 8 12 2 3 3 4 17 8 3 2 3 9 5 5 1 1 1 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 4 4 6 4 5 3 2 3 17 17 11 19 55 25 8 7 3 2 2 1 1 2 1 2 1 1 2 5 4 3 2 10 34 18 6 1 2 5 2 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1; 1HNMR: 75 74 m 2H | 73 72 m 2H | 36 36 t 2H J 63 | 30 29 m 4H | 30 29 m 2H | 28 28 p 1H J 34 | 26 26 m 4H | 20 20 p 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccc(OC[C@@H]3CCCO3)cc2CCN1c1ccc(N2CCC3(C2)OCCO3)c(F)c1 | ir: 8 9 8 9 22 9 19 6 8 7 15 16 8 9 7 4 4 7 26 27 12 16 28 10 7 16 30 19 10 4 8 4 3 10 15 7 9 12 6 10 10 8 68 33 13 11 8 3 6 8 5 0 13 25 58 84 16 10 20 43 20 14 53 31 26 24 20 30 45 37 16 11 8 10 10 15 23 10 5 4 6 6 8 17 12 12 9 18 33 16 10 11 19 11 25 24 24 20 8 7 9 7 5 13 31 36 12 17 35 21 18 13 14 9 10 8 16 8 13 6 14 10 12 15 30 20 14 12 17 8 5 6 8 29 6 7 5 7 10 11 5 4 4 4 7 11 13 10 11 49 22 19 25 47 15 100 18 8 6 3 3 9 58 33 6 2 4 4 3 2 3 4 3 2 4 5 3 2 4 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 3 4 4 3 2 4 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 3 3 3 4 4 3 3 4 4 3 3 4 4 4 4 4 4 4 6 9 9 24 8 8 11 4 10 12 13 39 100 54 45 83 64 21 16 4 6 4 5 4 4 4 4 4 4 4 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4; 1HNMR: 77 76 d 1H J 89 | 73 72 dd 1H J 21 121 | 72 72 dd 1H J 22 80 | 71 70 dd 1H J 48 81 | 68 67 m 2H | 43 42 dd 1H J 42 118 | 41 40 m 2H | 40 39 m 4H | 39 38 m 2H | 38 38 s 3H | 37 37 m 1H | 36 36 m 2H | 31 30 m 2H | 21 20 m 2H | 20 19 m 3H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1ccc(Oc2cc(Cl)cc(Oc3ccc(C(F)(F)F)cc3Br)c2)cc1C | ir: 4 4 2 3 6 4 6 3 3 3 2 2 4 3 2 3 4 4 4 5 2 1 1 2 2 4 2 1 2 2 4 2 2 1 2 3 2 2 1 2 3 1 1 1 1 1 1 1 1 2 2 4 2 7 41 22 9 2 6 3 2 4 2 6 12 15 26 20 23 14 7 10 5 8 7 2 2 1 1 1 2 2 3 4 2 1 2 3 2 5 6 2 11 8 14 7 22 6 22 22 12 12 14 2 1 1 1 2 5 3 2 6 43 13 23 3 2 7 5 6 14 11 4 2 2 5 17 7 4 6 10 2 3 2 2 2 1 1 1 2 11 4 5 19 23 18 9 2 4 17 7 5 5 20 2 1 1 2 5 7 5 18 10 6 1 1 1 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 2 2 2 3 2 3 3 2 2 2 4 4 15 12 12 43 100 58 13 6 4 3 1 1 1 1 0 1 1 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 dq 1H J 9 20 | 77 77 dtd 1H J 15 27 64 | 71 70 d 1H J 70 | 70 69 dt 1H J 9 86 | 69 68 t 1H J 21 | 68 68 m 2H | 67 67 m 1H | 64 63 t 1H J 22 | 42 41 q 2H J 65 | 30 29 td 2H J 9 81 | 27 26 t 2H J 82 | 23 22 s 3H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cc(F)c(F)cc12)C(=O)O | ir: 1 5 8 4 2 5 6 3 2 5 6 7 7 5 8 5 6 10 5 7 15 30 26 12 7 8 24 19 15 10 11 27 15 10 8 9 5 8 9 1 2 4 3 1 2 3 2 0 1 3 1 0 2 3 2 0 1 3 2 1 2 4 4 1 3 8 18 28 17 7 3 2 3 4 3 1 3 10 14 38 15 4 2 3 4 3 5 3 2 2 2 1 2 3 2 3 4 6 3 7 5 3 3 3 9 10 3 3 10 22 6 4 2 3 2 3 4 3 4 10 18 11 4 10 8 2 4 5 5 7 9 6 4 2 2 3 2 3 3 7 14 6 50 28 9 82 10 4 6 29 16 4 5 8 21 4 3 0 2 3 2 1 1 13 2 0 1 3 1 0 1 3 2 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 2 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 2 2 2 1 2 2 3 3 4 5 4 12 20 6 6 17 12 5 8 8 4 3 2 6 100 99 5 3 4 4 2 1 2 2 2 2 4 5 10 17 38 53 31 5 9 6 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 97 97 s 1H | 95 94 d 1H J 68 | 74 73 dd 1H J 46 120 | 72 71 m 2H | 69 69 d 1H J 82 | 44 43 dt 1H J 68 82 | 32 32 ddd 1H J 7 68 147 | 30 29 ddd 1H J 7 68 147 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2nc(C(=O)N3CCc4c(ccc(OC)c4OC)C3)c3ccccc3n2)c1 | ir: 1 2 3 2 2 3 8 2 3 2 2 3 1 1 7 3 3 4 2 3 2 2 4 6 2 2 2 3 14 5 4 6 5 2 1 1 5 12 3 2 4 7 8 11 38 17 28 16 31 14 13 21 5 8 23 85 5 6 4 3 4 6 9 33 6 11 4 1 9 2 5 3 2 1 3 8 14 2 3 3 3 1 2 1 2 2 4 3 1 1 1 0 0 1 3 2 6 12 5 2 2 2 2 5 9 7 6 5 2 2 1 1 2 8 13 3 1 3 4 3 2 6 3 7 16 3 9 12 3 2 5 4 5 14 17 17 7 5 10 7 19 57 6 7 15 12 4 7 36 45 7 1 12 10 21 1 3 50 1 1 4 1 1 2 4 14 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 1 2 1 1 1 4 3 1 1 2 3 2 4 10 15 8 31 100 40 17 6 3 3 3 2 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 dd 1H J 15 97 | 82 81 dd 1H J 16 75 | 78 78 m 2H | 76 76 ddd 1H J 13 70 95 | 74 73 m 2H | 69 69 ddd 1H J 13 22 81 | 67 66 m 2H | 46 45 d 2H J 9 | 39 38 m 11H | 31 29 td 2H J 25 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(N2C(=O)c3ccc(C(=O)OCC(O)c4ccccc4)cc3C2=O)CC(C)(C)N1 | ir: 10 6 3 11 9 6 8 9 23 14 6 5 5 18 14 13 3 3 5 4 3 4 3 2 2 4 5 17 10 24 32 22 14 28 22 8 2 4 3 1 57 100 16 16 18 20 7 7 2 3 3 2 2 2 2 3 7 2 1 2 1 2 3 4 5 10 8 5 15 6 8 5 8 4 4 4 3 2 6 5 3 2 2 10 5 7 7 33 19 5 20 10 6 11 3 6 2 4 3 3 10 4 3 3 3 4 5 4 7 5 2 3 8 8 10 17 81 7 6 10 7 11 10 11 21 22 25 12 93 15 14 13 10 13 7 55 30 44 12 12 14 22 22 63 96 8 7 1 1 3 4 3 5 7 39 21 4 10 2 1 1 1 1 2 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 2 3 3 4 3 5 3 2 4 11 6 7 28 25 24 54 29 42 11 6 4 3 19 60 19 5 5 7 2 2 9 8 21 17 11 17 14 16 20 5 2 3 2 1 1 2 2 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 15 78 | 83 82 d 1H J 15 | 80 79 d 1H J 78 | 74 73 m 6H | 49 48 m 1H | 48 47 p 1H J 35 | 46 46 dd 1H J 50 122 | 44 43 dd 1H J 50 122 | 33 33 d 1H J 60 | 20 19 dd 2H J 36 124 | 18 18 s 1H | 17 16 dd 2H J 36 124 | 13 13 s 5H | 12 11 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(s1)C(Oc1ccc(C#N)c3ccccc13)CNC2 | ir: 5 3 4 4 4 3 2 3 6 2 3 5 4 1 1 5 9 2 1 4 4 1 1 3 3 3 3 4 3 1 1 3 4 5 1 3 3 1 4 14 4 3 10 23 41 7 3 7 6 3 18 5 4 4 16 32 26 39 12 6 5 10 13 15 7 5 3 12 10 12 13 20 6 4 11 19 5 1 4 4 8 12 3 3 1 2 4 3 1 1 4 4 8 7 5 3 0 1 3 8 1 4 4 3 5 7 5 8 2 5 21 65 30 7 3 5 5 3 4 2 1 3 4 4 2 3 5 6 16 6 8 7 10 9 6 2 2 3 3 2 1 3 3 1 2 3 3 1 8 14 15 6 2 3 5 6 2 4 3 1 3 3 2 0 2 4 3 1 2 3 2 0 2 3 1 0 2 3 1 0 2 3 5 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 3 2 1 1 3 2 1 2 4 3 1 2 4 3 2 3 6 11 9 27 36 29 23 6 7 5 1 3 4 2 0 3 4 2 0 3 4 1 3 22 100 47 6 2 3 3 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 83 82 dd 1H J 13 77 | 81 80 m 1H | 77 76 d 1H J 86 | 76 76 td 1H J 13 77 | 75 75 td 1H J 13 77 | 71 71 d 1H J 88 | 67 67 d 1H J 10 | 53 53 t 1H J 24 | 41 40 m 2H | 36 35 m 2H | 33 33 m 1H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2cc(C(=O)O)c(=O)n(CCCc3ccccc3Cl)n2)ccc1F | ir: 3 3 5 8 6 8 7 3 2 3 15 13 13 8 7 28 9 8 8 39 64 71 32 6 7 77 13 8 6 10 3 6 4 3 5 6 7 3 3 5 4 6 47 2 4 2 2 5 4 0 61 3 9 8 37 9 13 3 4 4 3 3 4 2 5 2 5 6 8 11 3 10 11 6 21 30 20 100 52 0 5 5 7 9 8 10 6 6 3 7 9 5 4 3 3 3 9 9 3 3 2 2 4 4 23 6 1 4 6 3 2 4 3 5 9 4 5 5 6 5 4 9 6 12 12 12 20 12 7 4 4 8 6 3 2 3 16 5 4 7 34 31 7 14 5 2 27 39 6 2 7 5 8 14 12 27 3 8 4 3 5 3 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 3 4 6 3 2 3 4 3 5 7 8 11 8 12 67 41 47 18 4 7 4 3 2 6 5 3 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 82 s 1H | 76 75 ddd 1H J 22 40 79 | 74 72 m 4H | 72 71 m 2H | 41 40 t 2H J 67 | 28 27 td 2H J 8 77 | 23 23 d 3H J 35 | 21 20 tt 2H J 67 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C#N)ccc1-c1cnn(-c2ccc(C(=O)NC3CCC3)cn2)c1O | ir: 5 5 4 3 3 4 1 11 7 14 8 2 5 7 2 2 5 4 3 2 1 1 1 1 1 1 2 2 2 2 1 1 1 3 6 2 1 1 2 4 2 2 4 11 4 3 3 1 1 2 2 2 12 7 9 7 7 1 4 4 11 42 17 8 13 10 5 3 4 8 5 19 3 5 4 2 3 2 4 7 8 2 5 3 12 9 8 6 10 5 4 16 18 5 3 2 3 4 1 6 7 17 5 20 20 7 6 6 16 4 4 2 2 2 1 2 2 2 5 1 2 4 4 4 4 16 2 11 4 10 4 10 11 15 7 7 9 12 16 4 3 8 22 8 9 8 14 11 26 18 1 2 2 6 10 19 2 3 1 1 2 1 1 2 1 0 7 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 3 3 3 4 7 13 6 6 10 12 33 27 44 19 100 66 16 10 3 4 11 12 59 17 3 2 2 3 2 2 3 2 2 2 3 5 4 5 12 5 6 7 2 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 t 2H J 10 | 84 84 s 1H | 82 82 dd 1H J 19 85 | 81 80 d 1H J 84 | 76 76 dd 1H J 22 68 | 76 75 d 1H J 71 | 75 75 m 2H | 38 37 dp 1H J 42 71 | 24 24 s 3H | 22 20 m 2H | 19 18 dtd 2H J 42 83 124 | 17 16 dtd 2H J 43 84 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Oc1ccc(F)cc1F | ir: 42 40 22 20 21 16 7 8 6 4 4 4 3 2 2 2 3 5 3 2 1 2 2 1 2 2 3 3 3 3 3 2 3 3 2 2 2 3 2 2 2 8 6 3 2 2 2 1 3 4 7 7 5 58 47 40 18 0 7 7 2 1 2 2 8 11 24 23 18 7 3 2 1 1 1 2 5 2 2 2 1 1 2 2 3 1 4 19 6 6 3 2 1 2 3 3 1 11 42 6 2 1 2 2 1 2 2 2 1 1 2 2 5 48 15 4 5 4 8 13 6 2 3 3 6 4 3 2 1 2 2 1 0 2 2 1 1 3 4 3 6 76 100 19 20 36 85 48 55 68 34 29 39 22 3 6 4 1 1 2 2 4 1 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 4 7 10 12 12 31 98 75 20 12 6 3 2 2 3 2 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 1H | 70 69 m 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1c(Br)c(OCc2ccc(F)cc2F)cc(CN2CCOCC2)n1-c1c(F)cccc1F | ir: 1 1 1 1 5 3 3 1 4 2 3 4 1 3 1 1 2 1 1 3 1 0 6 3 1 2 1 3 6 11 1 2 2 1 1 0 1 1 1 1 1 2 10 2 3 7 38 59 44 3 3 5 7 51 19 17 18 8 4 4 1 2 2 6 3 14 7 29 6 2 2 1 2 41 12 11 22 5 4 5 2 33 2 0 7 4 2 1 1 1 1 3 10 13 2 5 6 7 17 21 4 2 1 3 5 3 3 4 4 10 1 1 2 5 2 1 3 3 2 1 2 2 2 2 4 5 1 1 2 10 24 2 2 1 0 2 2 1 17 20 10 4 6 5 2 0 2 4 9 10 4 4 3 2 3 4 16 4 0 6 25 15 2 0 0 1 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 2 3 2 1 2 3 2 1 2 4 2 4 3 11 100 17 23 15 1 4 2 1 0 1 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1; 1HNMR: 74 72 m 2H | 71 70 ddd 2H J 11 78 104 | 69 69 m 1H | 69 68 m 1H | 65 65 t 1H J 13 | 53 52 dd 2H J 8 36 | 37 36 m 6H | 26 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1c2cc(F)cnc2n(-c2cccc(-c3ccccc3)c2)c(=O)n1[C@@H]1CCNC1 | ir: 0 1 2 12 0 1 2 1 1 1 1 0 1 1 1 1 1 1 1 2 3 1 2 1 0 1 1 1 1 2 16 3 6 3 2 1 1 1 2 3 36 9 3 2 4 6 6 2 5 5 23 100 21 6 3 2 2 7 8 2 1 4 19 51 6 1 5 4 6 8 6 3 2 4 4 2 3 2 3 2 4 5 3 1 1 1 1 1 1 0 2 1 1 2 1 3 2 1 1 3 21 1 1 1 3 3 8 23 8 1 3 3 14 4 0 4 1 2 2 2 7 9 13 6 1 3 2 2 6 1 3 1 1 1 8 34 2 2 1 7 11 2 6 8 1 2 2 2 1 2 8 33 6 2 28 4 3 40 9 32 6 52 3 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 2 2 1 1 4 4 6 15 23 24 6 2 4 1 3 1 1 1 1 1 0 0 0 0 0 0 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 q 1H J 16 | 83 82 m 2H | 76 76 m 1H | 75 75 dd 2H J 15 83 | 75 74 m 2H | 74 74 m 1H | 74 73 m 2H | 49 48 ddp 1H J 20 42 63 | 33 32 m 2H | 31 30 m 2H | 22 21 dtd 1H J 24 43 130 | 19 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(NN=C(c2ccccc2)c2ccccc2)cc1 | ir: 2 2 2 2 2 4 2 2 2 4 9 11 2 2 6 4 10 3 2 3 2 2 3 2 2 3 4 4 16 10 5 13 17 22 3 5 3 1 2 6 23 61 6 6 4 3 3 2 2 2 2 3 7 1 28 2 2 3 2 1 2 2 2 2 2 2 2 2 8 19 6 2 2 2 2 2 3 4 4 3 2 2 2 2 2 4 2 2 3 2 2 2 2 2 2 2 2 2 6 2 2 2 2 2 1 2 4 18 11 3 1 2 2 2 1 2 2 3 22 8 3 2 2 4 6 19 6 4 2 3 2 2 2 4 5 8 4 6 55 4 2 3 3 8 18 6 3 11 4 11 4 7 7 5 2 5 5 2 2 2 2 2 2 1 19 0 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 3 4 7 5 15 24 100 15 17 9 4 3 4 2 2 2 2 2 1 2 2 2 2 2 2 2 5 3 4 3 33 9 9 3 2 9 2 2 1 2 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 m 10H | 74 73 m 1H | 71 70 m 4H | 24 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2c(c1)CCC2NCCCOc1ccc(-c2csc3ccccc23)cc1 | ir: 1 2 2 1 1 2 2 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 2 1 1 4 1 1 1 1 1 2 3 1 2 3 3 14 12 13 100 31 15 8 7 4 4 3 5 5 11 15 26 32 12 9 5 4 3 1 5 3 1 1 3 4 5 14 6 4 8 0 8 4 3 3 1 1 1 1 2 1 2 6 3 7 4 1 1 1 1 1 3 1 1 1 0 5 0 1 2 1 1 11 22 2 9 14 3 11 21 8 12 3 1 3 2 16 4 5 5 2 3 5 3 2 8 3 2 4 4 3 18 12 12 14 5 16 7 5 9 5 6 2 3 3 19 37 5 8 7 3 5 1 1 1 3 2 1 1 0 4 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 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 2 1 1 2 3 3 2 2 3 3 2 4 7 17 19 23 72 29 14 17 3 8 5 2 0 1 4 2 2 2 2 1 2 3 4 26 62 18 9 4 3 1 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 m 1H | 80 79 dd 1H J 15 63 | 75 74 m 2H | 75 74 s 1H | 75 74 s 1H | 74 74 s 1H | 73 72 m 4H | 70 69 m 2H | 44 43 m 2H | 40 40 t 2H J 57 | 30 29 m 2H | 29 28 m 2H | 23 22 dddd 1H J 39 57 75 134 | 20 18 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(CO)n(Cc2ccccc2Cl)c1C | ir: 2 1 3 4 6 2 1 3 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 4 3 4 2 1 1 0 1 2 2 0 1 1 3 1 11 31 19 25 29 11 8 3 1 3 3 2 4 6 2 2 1 1 1 1 2 2 2 6 4 5 3 4 4 8 4 6 5 2 4 3 5 7 2 4 5 5 6 3 5 6 5 15 24 23 14 25 24 12 4 7 6 3 4 4 2 5 2 1 1 1 1 1 1 2 7 2 5 4 4 4 3 6 31 11 23 10 13 10 9 3 2 4 3 3 5 10 10 6 3 2 2 1 7 8 5 3 7 16 15 2 3 1 3 21 9 2 1 1 0 1 1 0 0 2 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 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 0 0 0 0 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 2 2 6 5 4 2 4 9 4 7 5 5 6 6 5 11 24 28 36 40 100 13 16 9 7 7 7 23 50 35 7 6 2 3 2 1 2 1 1 1 1 1 1 3 1 1 2 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 1H | 73 72 m 3H | 53 53 d 2H J 7 | 47 46 d 2H J 55 | 40 39 t 1H J 56 | 22 22 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(c1ccc(Cl)cc1Cl)C(C)N | ir: 1 1 1 4 2 2 1 1 1 1 2 1 1 1 1 6 2 1 1 2 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 3 19 16 2 0 1 3 13 16 13 5 3 2 6 24 25 42 100 11 5 1 7 4 4 4 16 3 1 2 8 5 3 22 4 3 2 0 2 2 11 4 1 0 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 4 2 1 3 3 3 2 3 3 1 4 5 9 7 7 16 27 14 17 45 10 3 1 2 1 1 3 1 1 0 0 1 0 1 8 1 2 1 2 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 2 1 1 0 1 1 1 0 1 1 1 1 2 2 3 1 8 32 4 1 1 1 0 1 1 1 1 1 2 2 6 8 14 33 15 9 4 7 6 54 9 3 3 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 75 75 d 1H J 18 | 74 74 m 2H | 45 45 dqd 1H J 10 20 53 | 35 34 p 1H J 57 | 33 33 d 3H J 16 | 26 26 d 2H J 60 | 12 12 dd 3H J 15 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OCc1ccccc1 | ir: 2 3 3 2 4 7 10 3 2 2 3 3 3 6 4 10 4 5 5 7 7 10 100 10 10 6 11 76 5 4 4 3 2 3 3 2 1 3 4 3 25 4 36 24 4 2 2 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 5 4 17 2 1 4 7 3 1 2 3 5 6 6 12 99 10 2 3 3 3 2 1 2 2 2 7 5 4 2 9 5 4 10 7 12 4 3 3 9 2 3 2 7 28 3 2 3 2 4 8 3 7 1 4 16 6 5 4 2 7 3 4 4 4 4 4 14 5 8 8 10 12 7 4 6 2 1 4 27 20 16 3 8 4 5 2 7 91 3 2 1 5 1 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 2 2 3 4 3 2 4 5 14 11 11 48 26 22 4 1 1 3 3 3 17 82 2 0 1 2 1 1 1 2 1 1 1 1 2 2 3 8 24 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 s 1H | 76 75 m 1H | 74 73 m 7H | 72 71 m 2H | 51 51 s 2H | 49 49 dd 1H J 53 80 | 48 48 d 1H J 141 | 47 46 d 1H J 141 | 36 36 dd 1H J 53 150 | 34 33 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncnc2c1c(NCCCc1cccnc1)cc(=O)n2O | ir: 22 17 87 68 38 16 14 9 11 7 13 17 8 8 2 6 7 5 6 5 7 9 10 11 6 5 6 8 9 1 4 5 9 50 39 5 11 9 8 21 19 6 75 100 19 3 3 3 6 3 5 3 6 1 5 3 9 5 3 2 3 12 6 4 5 2 23 22 21 60 29 6 3 9 1 2 4 6 6 3 4 3 2 2 32 51 5 6 8 9 8 5 5 7 6 60 29 91 29 12 4 3 2 3 3 2 2 4 4 8 47 22 28 39 10 9 6 4 17 12 4 14 25 12 11 14 16 9 10 9 4 2 2 2 4 2 1 3 8 59 25 17 4 4 2 7 6 2 3 3 3 4 7 13 5 23 69 9 39 28 5 4 6 77 55 5 2 3 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 2 3 4 2 4 2 6 19 9 11 6 41 24 21 5 2 5 3 7 52 28 11 4 3 3 2 2 3 3 4 4 9 6 4 14 22 59 42 65 36 9 3 3 5 4 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 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; 1HNMR: 86 86 s 1H | 85 84 m 2H | 80 80 t 1H J 49 | 75 74 dtt 1H J 9 19 77 | 72 72 dd 1H J 43 77 | 66 66 s 1H | 33 32 td 2H J 49 58 | 28 27 tt 2H J 9 86 | 26 26 s 3H | 20 19 tt 2H J 57 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC1OC1CO | ir: 16 25 12 8 7 4 5 3 3 3 3 2 7 7 6 3 0 1 1 1 1 2 2 0 2 0 2 1 4 1 1 2 3 2 2 4 4 10 9 13 5 2 3 3 3 3 2 3 3 3 5 2 1 1 1 2 2 1 0 1 1 0 1 1 3 4 5 1 1 1 1 0 1 2 1 2 1 3 3 2 26 22 7 8 6 12 40 83 100 52 7 8 7 8 2 4 2 2 3 2 3 3 1 1 1 1 1 1 1 2 6 10 2 9 2 2 2 2 7 6 8 4 3 4 2 2 1 0 1 1 1 1 1 0 0 0 1 0 1 0 1 8 2 2 1 0 0 0 0 0 0 0 0 0 0 1 2 1 1 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 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 1 1 0 1 0 0 0 0 0 1 1 0 0 2 1 4 2 1 7 3 2 1 2 2 3 4 14 31 26 7 8 5 5 2 1 2 2 6 66 52 74 12 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 39 38 ddd 1H J 28 50 114 | 38 37 t 1H J 50 | 37 36 ddd 1H J 29 51 115 | 33 32 m 2H | 18 17 dtd 1H J 40 57 132 | 15 14 m 2H | 14 13 m 1H | 8 7 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)cc(CNC(=O)OC(C)(C)C)c1 | ir: 4 7 3 2 1 1 1 2 3 5 4 1 1 1 2 3 1 2 3 2 0 7 3 2 3 19 48 100 39 1 6 6 3 2 1 2 2 4 4 1 1 0 0 1 0 0 0 0 1 0 1 2 1 4 2 2 1 1 1 1 1 1 1 1 6 16 22 11 9 2 2 1 1 1 0 1 0 0 0 1 0 0 0 0 0 1 1 0 0 3 6 7 5 3 9 9 4 4 1 5 2 1 0 0 1 0 1 1 5 2 1 1 1 1 1 1 4 2 19 11 4 4 1 5 14 4 4 6 8 9 10 7 1 1 2 0 0 1 1 0 0 2 6 7 54 11 5 8 10 98 16 3 2 0 0 1 1 0 5 9 8 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 1 1 2 3 1 2 1 1 1 1 1 1 2 3 3 6 20 9 20 17 13 23 2 1 1 2 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 4 3 10 26 12 10 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 tt 1H J 9 21 | 70 69 t 1H J 21 | 69 68 tt 1H J 8 18 | 60 60 t 1H J 56 | 44 44 dt 2H J 9 55 | 38 38 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3ccccc3)cc2O)CC1 | ir: 19 44 8 6 8 14 9 8 5 4 4 4 3 4 18 3 2 2 4 4 4 4 3 2 1 6 2 0 1 4 7 6 2 2 2 3 5 3 3 2 11 54 20 5 9 5 5 4 10 3 2 0 1 5 9 6 22 4 3 3 2 3 4 5 3 3 8 18 9 10 3 29 4 2 1 1 2 6 16 24 28 13 22 100 34 23 10 8 6 4 7 3 1 2 2 2 1 12 10 5 15 5 1 23 26 5 4 2 4 3 2 4 2 15 2 13 5 18 10 31 18 32 26 8 2 3 2 3 2 5 4 6 1 3 3 16 3 2 2 2 1 13 51 7 6 6 1 3 4 10 17 10 3 6 4 1 1 0 1 1 1 0 0 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 4 4 3 8 6 2 3 2 8 12 28 50 34 11 3 3 2 3 1 16 18 4 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 76 75 m 2H | 75 74 m 2H | 74 73 m 1H | 73 73 dd 1H J 22 88 | 72 71 dt 1H J 9 88 | 71 70 d 1H J 22 | 62 61 hept 1H J 58 | 58 57 s 1H | 37 37 d 2H J 10 | 34 33 m 4H | 27 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc(-c2ccccc2)cc1C(Nc1ccc(C(=O)O)nc1)C1CCCCC1 | ir: 0 2 3 1 1 3 5 3 11 29 13 16 6 4 3 4 4 7 14 6 9 14 84 32 10 9 5 6 5 3 4 6 2 3 3 2 4 7 7 5 14 8 4 1 2 2 2 1 2 2 2 1 3 15 18 4 2 3 2 1 2 3 1 2 2 3 4 1 8 5 7 2 2 2 4 4 10 9 7 47 10 4 3 9 4 3 2 3 8 6 7 2 1 2 2 1 2 2 1 4 3 2 2 1 2 3 4 6 17 5 2 3 3 4 1 15 7 3 2 3 4 2 1 3 4 4 2 2 4 1 1 2 2 2 1 7 4 5 4 22 17 3 3 6 64 5 1 3 2 1 2 2 6 12 2 4 1 0 1 3 1 0 2 3 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 1 1 1 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 2 2 1 3 3 5 5 6 5 26 11 5 4 3 2 2 1 1 4 100 5 12 3 2 1 1 2 2 2 3 3 3 3 33 7 6 2 2 2 2 1 1 2 3 1 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 82 81 d 1H J 19 | 80 79 d 1H J 85 | 78 77 m 2H | 75 74 m 4H | 70 70 s 1H | 69 68 d 1H J 81 | 49 48 m 1H | 24 24 s 2H | 22 21 dp 1H J 56 70 | 17 15 m 4H | 15 13 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(Cc3ccncc3)C2)cc1 | ir: 1 3 2 1 1 2 9 3 15 6 1 2 4 1 3 2 1 1 0 1 1 2 5 7 3 6 2 2 5 1 3 1 5 6 6 2 3 3 9 1 1 2 5 13 5 3 3 2 1 2 1 1 0 1 2 3 4 18 16 2 1 3 3 4 3 3 2 1 2 3 5 6 35 8 5 4 3 1 6 22 3 2 3 2 8 6 3 4 5 14 6 6 7 5 5 6 4 11 17 12 9 3 1 5 7 2 2 4 5 11 7 9 3 3 1 1 1 2 2 3 6 6 1 5 5 2 2 1 1 3 5 6 2 1 1 1 1 9 5 1 1 1 1 1 3 4 3 39 17 1 9 2 5 4 2 1 1 1 2 14 7 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 1 1 2 1 1 7 15 2 19 100 23 8 6 2 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 85 m 2H | 76 75 m 1H | 75 75 s 1H | 75 75 s 1H | 74 74 ddd 1H J 18 71 106 | 74 73 ddt 1H J 9 17 72 | 72 72 m 3H | 68 67 m 2H | 46 46 dd 1H J 9 141 | 45 44 dd 1H J 9 141 | 39 38 tdd 1H J 20 42 53 | 37 36 m 2H | 30 29 m 1H | 29 28 ddd 1H J 42 61 120 | 28 27 ddd 1H J 8 40 103 | 27 26 dddd 1H J 18 43 62 121 | 21 20 dddd 1H J 33 41 60 111 | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(F)c(F)ccc2n1 | ir: 3 3 2 3 4 5 2 2 3 3 2 3 3 2 2 7 5 3 5 6 3 21 0 3 4 2 2 6 4 6 2 3 3 2 2 4 4 2 2 3 3 2 6 3 3 2 9 3 7 2 3 4 3 14 45 26 34 23 6 4 11 12 4 7 3 7 8 4 9 7 6 6 3 2 3 3 3 3 4 4 4 2 16 2 2 2 3 5 6 6 6 3 2 2 3 3 2 3 6 4 4 3 7 6 2 3 5 5 10 4 5 3 2 3 4 4 3 4 4 4 3 3 4 3 3 5 12 9 5 3 3 2 2 4 9 32 22 4 4 3 4 2 4 4 5 4 46 100 84 25 7 0 3 9 8 21 31 15 3 3 3 2 3 5 4 28 3 0 2 4 3 1 3 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 3 3 3 3 2 3 5 6 4 11 6 11 26 55 72 34 10 16 8 8 5 4 3 3 3 3 3 3 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 83 82 dd 1H J 52 77 | 78 78 dd 1H J 47 93 | 74 73 ddd 1H J 48 92 103 | 72 72 dq 1H J 8 77 | 27 27 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1oc2ccc(O)cc2n1Cc1ccccc1 | ir: 0 2 11 5 1 2 3 7 2 3 6 9 3 1 2 1 1 2 1 2 4 2 1 1 3 3 2 1 1 2 5 6 4 4 2 3 2 3 10 5 5 18 2 1 1 2 1 1 1 2 2 3 11 19 4 1 1 2 1 1 1 1 1 1 3 3 25 15 5 3 2 1 2 2 5 2 2 4 1 8 15 12 2 1 2 1 1 1 4 8 3 6 8 1 1 1 2 4 8 2 1 1 0 1 1 2 0 1 2 1 0 1 1 1 1 2 3 11 2 3 3 3 3 2 2 1 0 1 2 2 2 6 3 2 2 7 1 1 1 1 2 1 15 10 5 1 3 1 1 1 16 9 2 10 3 4 2 0 1 1 1 1 2 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 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 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3 5 6 10 27 29 13 2 0 2 4 2 100 6 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 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: 83 83 s 1H | 73 72 m 5H | 72 72 d 1H J 94 | 69 69 d 1H J 22 | 68 68 dd 1H J 22 93 | 54 53 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CCOc2c1cc(Cl)c(Oc1ccc(C(=O)OC(C)(C)C)cc1N)c2Cl | ir: 7 11 14 14 10 2 2 2 4 6 3 3 2 2 2 2 1 2 1 1 1 5 9 4 4 3 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 4 1 2 1 1 1 1 1 1 1 1 1 2 10 5 1 2 1 1 1 1 2 1 1 5 2 3 6 5 1 1 2 2 2 9 1 1 1 1 1 1 7 2 1 1 1 0 1 1 1 2 1 1 1 1 1 3 2 1 2 2 2 7 3 3 0 2 19 2 2 1 1 2 2 2 7 5 1 5 2 2 1 1 1 1 2 16 2 5 1 2 1 1 1 1 7 1 1 1 1 1 3 57 6 20 7 1 1 1 5 9 4 5 13 3 1 6 41 5 2 0 1 2 1 1 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 0 0 0 1 0 0 1 2 1 1 1 1 1 0 1 1 2 2 2 7 11 4 9 23 6 6 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 3 16 1 1 0 0 1 0 0 1 1 1 3 100 8 5 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 77 76 dd 1H J 22 84 | 75 75 d 1H J 22 | 74 74 s 1H | 70 69 d 1H J 84 | 46 46 s 2H | 44 43 ddd 1H J 39 66 107 | 43 41 m 3H | 38 38 m 1H | 25 24 dtd 1H J 38 67 136 | 23 22 dtd 1H J 38 66 138 | 16 15 s 8H | 12 11 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(S)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1 | ir: 11 7 17 12 29 5 5 10 6 5 10 25 9 12 10 10 7 10 17 6 4 5 6 10 8 4 4 6 22 7 17 22 22 19 14 8 9 6 6 10 9 4 10 16 19 13 33 26 53 13 22 26 34 80 75 77 74 50 33 24 9 11 10 0 69 11 4 14 9 4 4 4 3 3 4 6 7 4 6 55 12 5 15 46 48 4 33 58 14 8 10 15 15 8 10 11 15 9 27 50 15 8 7 10 15 8 6 4 2 6 8 4 1 5 8 11 16 52 17 33 55 21 50 30 16 18 10 5 3 5 5 3 2 4 5 3 2 4 4 3 4 16 7 8 23 9 30 96 100 57 13 97 39 45 19 8 5 7 6 3 3 8 30 9 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 4 3 5 5 4 3 4 5 5 10 32 8 4 3 4 6 3 4 6 4 2 4 5 3 2 3 4 4 2 3 4 3 2 2 5 3 3 4 6 4 2 6 8 9 20 33 95 55 41 18 12 6 6 4 5 4 4 4 4 3 4 4 5 4 9 13 15 12 9 21 58 61 86 44 29 25 9 6 6 3 2 4 4 2 3 5 4 1 2 4 3 1 2 4 3 2 3 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 1 3 4 3 1; 1HNMR: 87 87 s 1H | 79 79 d 1H J 25 | 77 77 m 6H | 75 74 m 2H | 74 73 m 3H | 43 43 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CC1=C(Cl)c2ccc(F)cc2OC1c1ccccc1 | ir: 2 1 1 1 1 1 1 1 2 1 1 2 19 3 1 1 2 3 20 2 1 2 1 1 1 1 1 2 3 4 4 2 3 12 9 3 2 3 3 12 13 52 5 0 2 2 2 2 5 3 1 1 1 3 15 11 3 10 4 2 1 1 1 2 1 1 7 25 3 19 4 3 3 2 2 7 6 1 2 2 1 1 1 2 1 1 3 4 25 14 13 11 3 1 1 1 2 4 4 3 1 1 1 1 1 1 19 7 9 3 5 2 2 2 2 4 10 2 2 2 1 1 2 3 3 1 2 4 6 2 1 2 1 1 2 9 2 1 3 2 2 1 5 16 6 6 2 2 2 0 1 20 32 9 3 0 1 1 30 1 1 2 4 3 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 2 1 1 1 3 3 3 3 4 3 8 21 100 55 10 4 1 2 4 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 96 96 d 1H J 18 | 77 76 dd 1H J 50 89 | 75 74 m 2H | 74 73 m 3H | 70 70 ddd 1H J 22 89 103 | 68 67 dd 1H J 22 121 | 60 60 dd 1H J 9 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 | ir: 7 3 4 3 2 2 2 3 3 2 3 26 2 3 3 7 2 3 2 2 1 3 7 2 3 3 3 4 3 4 5 24 8 6 6 2 6 4 7 12 29 36 41 15 4 6 3 5 7 3 7 6 4 4 13 18 61 15 4 3 4 2 2 2 2 2 6 1 3 25 4 3 3 3 2 2 2 2 3 4 3 2 2 2 3 4 7 7 4 4 2 4 2 5 3 3 3 9 15 40 17 4 2 5 30 3 1 6 7 3 0 4 69 7 8 3 1 3 3 4 6 4 3 6 7 17 14 10 4 8 6 4 3 3 4 45 2 2 2 2 9 9 11 11 15 6 2 7 8 32 12 12 44 39 100 8 6 3 2 3 3 2 1 17 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 1 2 2 2 2 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 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 3 3 2 2 2 2 2 6 3 3 4 7 12 34 60 24 16 8 4 5 3 7 3 2 4 2 2 3 3 3 2 3 2 3 2 5 10 5 43 18 12 30 5 4 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 92 92 s 1H | 78 78 m 2H | 77 77 dd 4H J 14 76 | 74 74 m 2H | 73 73 s 5H | 46 45 t 1H J 51 | 44 44 dd 1H J 51 110 | 42 41 dd 1H J 51 110 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CN=[N+]=[N-])c2F)c1Cl | ir: 12 7 2 12 30 13 6 13 13 9 1 11 18 10 2 15 14 8 5 10 13 8 5 10 12 6 5 11 14 3 2 12 11 5 6 13 13 2 10 30 22 12 8 11 8 3 6 13 12 5 15 19 17 9 32 43 22 2 6 13 7 1 11 19 19 11 80 63 15 12 18 20 7 14 21 16 5 4 9 9 4 3 9 10 3 5 10 10 3 3 10 8 4 5 15 13 9 10 12 26 9 11 15 20 26 19 29 16 4 8 12 6 0 7 12 6 0 6 11 6 5 13 13 6 4 13 21 10 5 10 10 7 3 9 23 4 2 8 10 4 8 15 15 4 5 9 9 3 3 9 8 53 24 31 12 2 4 14 20 63 9 10 6 1 5 10 6 0 5 10 5 0 5 10 5 1 6 10 5 1 6 10 10 1 6 9 4 1 7 9 4 2 7 8 3 2 7 8 3 3 8 8 2 3 8 8 6 8 9 7 2 4 9 7 1 4 9 6 1 4 9 6 1 5 10 5 0 5 10 5 0 5 10 5 1 6 9 4 1 6 9 4 2 6 8 4 2 7 8 3 2 7 8 3 3 7 7 3 3 8 7 2 3 8 7 2 4 8 7 2 4 9 7 3 5 9 8 3 6 10 7 3 6 14 16 16 23 100 63 7 15 16 8 4 8 12 5 2 6 9 4 2 7 8 4 2 7 8 3 3 7 7 3 3 7 7 3 3 8 7 2 4 8 7 2 4 8 6 2 4 8 6 2 4 9 6 1 5 9 5 1 5 9 5 1 5 9 5 1 6 9 4 2 6 8 4 2 6 8 4 2 6 8 4 3 7 7 3 3 7 7 3 3 7 7 3 4 7 6 3 4 8 6 2 4 8 6 2 4 8 6 2 5 8 5 2 5 9 5 2; 1HNMR: 74 73 d 1H J 22 | 73 72 d 1H J 22 | 71 71 d 1H J 76 | 70 70 ddt 1H J 8 48 76 | 47 46 dd 2H J 9 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccc(Br)cc1)N(C)C | ir: 4 4 6 7 7 7 5 2 3 3 1 3 7 2 2 4 2 14 5 1 1 1 1 1 1 1 2 1 1 3 2 1 1 2 4 1 1 1 1 1 4 3 2 1 1 1 2 2 3 1 1 4 2 2 30 26 2 4 3 1 3 17 2 1 1 1 12 4 9 6 3 3 4 6 1 0 2 12 5 5 1 2 3 2 2 2 10 62 5 3 3 2 11 9 16 12 10 6 2 3 3 2 0 1 2 1 0 1 2 1 0 2 2 2 0 2 2 4 4 3 4 3 1 4 11 2 1 2 2 18 3 16 10 4 1 2 2 1 1 1 2 1 1 2 2 2 21 16 6 2 1 3 5 3 1 1 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 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 1 1 1 1 1 2 3 4 5 11 8 12 100 12 7 7 4 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 m 2H | 72 72 m 2H | 34 33 m 1H | 23 22 d 6H J 16 | 14 14 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC=NN(C(=O)c1ccccc1)c1ccccc1Br | ir: 4 4 4 3 3 3 4 3 2 3 3 2 3 3 3 3 4 4 3 3 2 3 2 4 3 2 3 3 5 3 5 0 20 6 3 6 14 100 37 17 8 16 9 15 46 9 4 2 3 4 3 2 3 4 3 2 3 14 6 2 4 5 3 2 3 3 3 3 15 10 3 3 3 3 3 4 6 7 4 4 6 3 3 2 3 4 2 2 3 3 3 3 4 5 3 2 4 3 3 3 14 4 2 3 3 5 8 3 4 6 6 7 3 3 3 3 3 5 11 3 4 5 3 4 3 3 3 3 4 5 25 7 4 3 24 4 13 4 2 3 3 2 4 10 5 16 7 15 16 4 3 3 3 3 12 4 3 2 4 3 4 2 2 3 2 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 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 3 3 4 3 3 6 8 10 49 37 16 6 3 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 78 77 m 2H | 76 76 m 2H | 75 75 m 3H | 75 75 ddd 1H J 13 66 77 | 75 74 q 1H J 67 | 72 71 ddd 1H J 13 73 86 | 19 19 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCC(C2COC(=O)N2)CC1 | ir: 0 4 4 2 1 5 13 12 10 9 20 18 10 16 32 56 36 24 12 4 7 6 9 4 1 4 17 10 7 6 9 10 5 3 3 1 2 3 4 3 10 9 3 1 3 3 7 4 8 6 4 1 3 4 9 10 11 5 2 1 2 4 5 3 3 5 3 2 5 5 4 1 4 7 3 2 2 6 5 1 3 3 1 1 3 3 2 3 5 3 1 2 3 3 1 1 5 9 4 2 3 2 0 2 11 11 13 11 13 7 4 6 5 5 4 8 39 44 14 19 18 29 14 17 12 4 5 27 24 14 5 3 4 2 1 3 5 2 2 2 3 2 4 7 18 18 3 4 6 3 3 6 3 8 100 66 22 7 3 3 3 2 2 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 4 5 11 6 5 4 7 5 7 4 9 29 8 3 1 2 3 2 1 2 3 2 1 2 4 2 2 3 3 2 2 2 3 2 4 6 6 52 89 57 12 2 5 6 7 2 1 3 3 1 2 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2; 1HNMR: 49 48 d 1H J 71 | 44 43 dd 1H J 26 114 | 41 40 dd 1H J 26 114 | 39 38 ddt 1H J 26 62 71 | 25 25 ddd 2H J 60 87 147 | 24 23 ddd 2H J 60 87 148 | 20 20 m 1H | 20 19 m 2H | 17 16 ddt 2H J 58 86 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | ir: 5 18 12 7 5 4 5 6 12 20 19 12 6 8 6 3 2 3 2 1 1 1 1 1 1 1 1 1 1 3 4 2 1 1 1 0 2 3 9 3 2 1 1 1 1 1 2 4 2 2 1 2 2 1 1 1 1 0 7 2 5 8 8 3 2 1 1 1 1 2 1 3 3 17 10 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 3 2 1 2 6 7 3 2 2 2 2 2 2 1 4 6 4 8 14 7 9 15 18 7 9 22 18 14 28 13 25 43 12 3 3 3 1 1 2 2 1 1 4 8 22 100 73 8 10 3 2 0 2 1 0 0 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 4 6 2 4 2 1 1 2 2 3 5 9 13 7 30 59 14 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 34 34 q 1H J 73 | 14 14 s 17H | 13 13 d 4H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1)Nc1cc(F)c(F)cc1F | ir: 3 3 0 2 3 3 2 2 2 3 4 4 5 2 2 1 2 1 1 1 2 1 1 3 4 3 1 3 2 1 1 2 2 1 1 2 3 2 2 2 3 3 17 18 11 4 7 4 7 3 2 6 3 4 5 30 17 10 4 4 3 2 2 3 2 3 8 18 13 24 16 7 2 1 3 2 1 1 5 5 2 1 5 3 5 17 5 3 5 2 2 6 1 1 3 5 1 3 7 4 1 2 3 4 4 8 15 9 5 5 5 9 6 3 2 2 2 2 2 1 0 1 2 1 1 2 7 3 1 2 2 1 0 2 2 7 3 2 3 1 1 1 2 1 4 2 2 0 1 3 14 2 6 16 100 9 2 0 1 1 1 1 4 4 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 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 2 2 2 4 16 6 5 3 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 17 23 23 11 16 14 2 4 4 3 1 1 1 1 2 2 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 0 1 1 1 0 1 1 1 0; 1HNMR: 89 88 d 1H J 33 | 83 83 s 1H | 78 78 s 1H | 78 77 m 2H | 76 75 m 2H | 74 73 dt 1H J 43 121 | 72 71 td 1H J 43 122 | 70 69 tq 1H J 25 60 | 35 34 dt 2H J 46 61 | 30 30 t 2H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(Cl)=Nc1ccccc1 | ir: 5 5 5 5 5 6 6 7 9 13 7 6 6 13 11 8 6 5 5 5 5 5 5 6 7 12 5 6 6 7 23 15 9 9 7 4 5 9 9 0 9 51 100 16 9 1 12 10 7 7 10 8 5 4 5 7 5 4 5 10 9 4 5 7 7 5 5 8 16 20 13 10 8 4 8 16 15 11 11 7 5 5 6 6 5 5 5 6 7 7 8 7 6 6 10 7 6 5 6 5 4 5 6 5 4 5 8 9 19 6 6 7 5 6 18 8 7 8 8 7 4 10 16 12 7 7 7 5 5 7 15 6 5 7 13 28 8 19 11 8 5 8 17 21 33 9 5 9 9 5 6 38 11 9 6 5 5 5 5 6 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 6 8 7 5 8 8 8 14 27 35 26 46 91 6 17 15 5 5 5 7 5 4 5 6 5 5 5 6 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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: 74 73 m 2H | 72 71 m 2H | 71 70 tt 1H J 14 70 | 28 27 q 2H J 59 | 12 12 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C(=O)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1 | ir: 7 6 26 7 5 6 14 6 4 4 6 6 5 7 5 4 4 5 6 5 4 6 5 4 14 8 6 10 8 8 8 9 12 15 22 22 20 20 9 21 17 16 10 21 42 62 25 10 18 65 8 7 17 6 6 3 8 0 5 6 7 6 9 13 7 8 10 7 10 6 11 4 4 5 5 5 6 6 6 5 9 7 10 6 6 5 6 5 6 5 4 8 9 8 7 7 8 8 5 4 4 8 6 7 9 10 7 5 4 5 9 5 98 55 8 7 6 11 8 9 14 8 10 9 14 12 6 11 5 8 5 4 4 5 6 9 8 8 17 28 11 20 13 36 13 7 30 11 20 21 7 5 11 32 15 7 5 21 36 23 6 6 7 9 6 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 6 5 5 4 4 6 8 7 7 20 16 24 85 100 22 36 21 11 8 8 6 5 4 4 5 4 4 4 4 5 4 5 5 5 8 6 13 19 88 12 6 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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: 98 98 s 1H | 85 85 dq 2H J 19 36 | 80 80 t 1H J 22 | 79 79 dd 1H J 16 78 | 78 77 ddd 1H J 13 22 80 | 77 76 m 1H | 76 76 ddd 1H J 12 22 77 | 75 74 t 1H J 79 | 74 73 m 1H | 73 73 m 1H | 70 70 m 2H | 67 67 m 1H | 66 66 d 1H J 49 | 60 59 d 1H J 8 | 44 43 d 1H J 156 | 43 42 d 1H J 158 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CC[C@@H](N(CCC2Cc3ccccc3C2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1 | ir: 1 7 4 7 7 3 3 2 2 5 3 4 12 8 7 4 6 12 10 46 64 71 45 21 12 11 14 5 1 3 3 1 4 3 4 1 1 5 7 3 6 60 19 36 13 10 4 4 2 5 5 1 2 5 4 1 4 3 1 0 3 3 1 1 3 4 4 1 2 2 2 1 3 3 4 3 8 9 12 6 9 7 3 3 12 8 4 7 19 11 3 2 2 2 1 3 4 6 8 3 5 11 4 4 3 3 2 3 3 4 2 5 7 6 8 4 3 4 1 5 3 5 2 4 3 4 2 3 9 9 3 2 3 2 1 1 2 10 3 20 5 5 7 11 7 4 4 7 67 24 4 8 31 7 2 2 1 1 1 2 2 0 1 2 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 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 0 1 2 1 0 1 2 2 3 2 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 5 4 4 3 5 4 2 3 3 5 11 19 5 11 33 7 2 2 2 3 4 9 13 87 100 33 6 5 4 2 2 3 4 3 0 3 3 5 11 12 12 10 2 3 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 99 98 s 1H | 82 82 s 1H | 72 71 dd 2H J 38 61 | 71 71 m 2H | 39 38 s 2H | 37 36 tt 1H J 46 73 | 33 32 dt 1H J 83 130 | 32 31 dt 1H J 84 130 | 30 30 ddd 2H J 8 62 143 | 28 27 ddd 2H J 9 63 145 | 20 19 hept 1H J 62 | 19 17 m 2H | 17 17 td 2H J 61 84 | 16 15 m 4H | 15 14 ddt 1H J 45 73 146 | 13 12 m 2H | 9 9 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@@H](C=O)N(C)C(=O)OC(C)(C)C | ir: 75 13 7 12 18 21 13 14 34 11 12 82 43 46 7 11 11 9 11 22 20 7 7 3 1 4 18 14 1 3 3 2 2 3 3 0 1 4 4 2 2 4 5 4 9 4 1 2 2 3 10 2 2 5 3 4 5 3 2 5 31 18 11 9 4 8 4 3 18 4 5 2 11 30 3 11 7 7 7 5 4 4 5 13 10 3 3 2 2 3 4 7 4 3 1 7 5 6 3 5 2 7 14 42 59 30 14 10 21 14 10 9 20 5 12 7 13 9 16 23 26 16 23 17 13 14 57 12 32 45 61 41 10 15 5 13 16 7 1 5 4 1 4 4 4 3 2 5 9 27 46 97 72 12 5 5 3 2 2 3 2 0 1 2 1 0 1 3 1 1 1 3 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 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 3 5 11 12 3 5 9 13 6 7 6 11 23 10 21 33 100 6 9 6 5 5 3 2 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 97 97 dt 1H J 9 68 | 43 42 tdq 1H J 15 66 83 | 29 29 d 3H J 14 | 19 18 dddd 1H J 8 71 83 123 | 18 17 m 1H | 16 15 dddd 1H J 9 71 82 125 | 15 14 s 8H | 10 9 d 3H J 64 | 9 8 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CCC2OC2C1 | ir: 1 8 12 8 1 18 69 41 12 11 11 12 3 7 8 6 10 6 9 4 2 6 7 4 3 11 12 4 3 7 7 3 12 37 9 5 14 21 5 2 3 9 6 1 3 7 5 1 14 10 5 3 17 13 6 31 30 11 4 0 5 12 12 6 17 10 4 1 7 14 6 7 6 9 7 9 10 8 4 10 11 24 9 2 6 6 2 2 6 6 2 2 8 6 2 5 12 13 25 16 10 8 3 6 12 21 9 8 14 10 3 23 100 45 2 12 13 20 29 36 43 7 3 7 10 6 2 6 9 4 1 6 8 6 16 6 7 3 2 7 8 3 5 45 91 7 13 12 7 3 14 7 6 2 3 8 5 1 4 7 5 1 4 7 5 1 4 8 4 1 4 8 4 1 4 7 4 1 4 7 3 1 5 7 3 1 5 7 3 1 5 6 3 2 6 6 2 2 6 6 2 2 6 6 2 2 6 5 1 3 7 5 1 3 7 5 1 3 7 5 1 4 7 4 1 4 8 4 0 4 7 4 1 4 7 4 1 5 7 4 1 5 7 3 2 5 6 3 2 5 6 2 2 6 6 3 2 6 6 2 3 6 6 2 3 6 6 2 4 7 5 4 5 13 11 15 15 15 5 4 7 18 16 38 83 58 7 1 4 9 5 1 5 9 3 1 5 7 3 1 5 6 3 2 5 6 3 2 5 6 3 2 5 5 2 2 6 5 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 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 5 3 3 5 5 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 4 2 4 6 4 2 4 6 4 1 4 7; 1HNMR: 37 36 s 2H | 33 32 m 2H | 27 26 p 1H J 66 | 23 22 ddd 1H J 43 69 135 | 21 18 m 4H | 18 17 dddd 1H J 50 64 75 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1cc(F)cn2cc(C[C@@H]3CCCCN3)nc12 | ir: 1 1 2 2 1 9 3 3 4 3 1 1 1 2 1 2 1 1 1 1 1 12 9 16 3 3 2 1 1 1 3 2 3 1 1 0 1 1 1 1 1 2 3 2 6 8 25 11 2 7 7 3 14 11 5 7 2 2 2 8 6 38 23 31 47 46 9 4 2 9 52 5 4 33 21 7 5 6 28 4 2 1 1 1 1 0 1 1 1 1 1 3 1 9 6 5 4 3 4 7 10 7 2 2 2 25 4 3 3 8 10 13 87 19 2 16 5 5 5 6 5 4 3 3 2 4 11 15 11 4 1 6 3 2 2 3 8 3 1 2 2 6 1 1 1 4 11 1 1 1 2 6 2 1 1 1 5 0 1 0 1 10 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 1 1 1 1 1 1 1 1 4 3 3 4 1 1 2 2 2 5 19 5 2 2 13 27 82 15 8 1 3 1 2 2 2 2 1 2 3 2 4 10 21 100 17 3 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 14 76 | 78 78 q 1H J 7 | 73 72 dq 1H J 14 209 | 47 47 d 2H J 14 | 34 33 s 2H | 32 31 m 2H | 29 28 m 2H | 27 26 m 2H | 18 14 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)sc2ccc(Br)cc12 | ir: 6 8 7 4 5 6 5 7 7 12 25 11 3 3 2 3 7 5 2 2 1 5 3 3 3 4 3 3 8 9 14 7 11 11 5 5 4 4 12 2 3 6 11 4 11 56 18 10 13 20 11 10 16 12 9 3 2 1 2 5 1 0 5 9 3 14 14 16 8 25 9 4 3 7 15 5 1 2 3 2 2 3 5 9 3 2 35 65 83 96 16 3 1 13 4 16 22 7 1 4 18 15 16 5 2 10 4 3 3 1 1 1 1 1 2 6 5 4 5 14 6 10 11 6 5 2 6 9 10 16 7 3 8 3 2 2 4 4 1 5 10 12 23 13 25 2 1 2 2 21 27 17 8 0 1 1 4 31 9 0 1 1 1 1 2 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 1 0 0 0 0 0 1 1 1 2 1 1 1 0 1 1 1 1 2 3 3 5 10 12 54 48 24 6 4 5 3 1 4 1 1 1 1 1 1 1 1 1 1 1 1 5 4 4 10 8 43 56 100 22 5 3 3 2 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 94 s 1H | 82 82 t 1H J 22 | 80 79 m 2H | 79 78 ddd 1H J 12 21 82 | 76 75 m 2H | 74 74 ddd 1H J 13 22 79 | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1c(OC)nc(C)nc1C(F)(F)F | ir: 4 2 2 3 1 1 1 1 1 1 1 3 2 1 0 2 3 3 5 3 3 2 0 7 57 8 3 0 1 1 1 2 2 2 1 2 2 1 1 0 1 2 4 21 10 2 2 4 15 2 1 2 1 1 1 1 1 0 4 1 1 1 2 2 1 1 3 20 5 3 2 1 4 5 5 7 2 3 1 1 1 1 1 1 1 1 1 4 5 3 1 1 1 1 1 1 1 1 21 14 1 1 1 1 1 1 1 1 5 2 1 1 1 1 2 1 3 2 2 2 9 10 2 3 4 1 1 1 1 12 1 1 1 1 1 1 0 1 1 1 0 1 2 10 8 4 100 29 1 3 34 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 6 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 19 11 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 40 40 s 3H | 35 35 s 1H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2ccc(C(C)=O)cc2)cc1 | ir: 3 2 1 2 2 2 1 4 4 3 1 2 3 2 2 4 3 2 1 2 5 2 3 18 30 4 2 2 3 1 1 2 3 4 1 6 9 10 2 2 2 1 1 2 2 1 1 2 1 1 2 2 18 100 70 26 12 4 4 6 4 1 4 14 3 3 4 3 8 19 8 2 2 1 2 4 1 1 3 2 1 0 2 2 1 1 3 4 2 1 2 2 1 1 2 2 4 2 3 2 0 1 2 1 0 1 5 3 5 7 2 1 0 1 3 2 5 6 7 4 3 4 4 5 11 15 5 5 4 2 2 1 0 3 2 1 3 2 2 4 12 38 26 6 11 57 17 8 6 6 10 4 8 7 2 1 2 2 1 1 1 2 1 0 3 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 0 1 2 2 1 1 2 2 0 1 2 2 1 2 2 2 0 1 3 2 0 1 4 2 4 4 9 8 3 78 44 30 7 7 5 3 3 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0; 1HNMR: 80 79 m 2H | 79 78 m 2H | 76 75 m 2H | 70 69 m 2H | 38 38 s 3H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccccc1F)C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | ir: 4 3 5 3 2 2 1 1 1 1 2 4 6 3 2 3 4 3 1 1 1 1 1 1 2 4 1 1 5 5 3 1 1 2 2 2 1 3 11 14 12 14 23 6 3 4 2 1 3 4 11 8 13 16 11 18 17 16 11 2 3 2 1 0 1 2 2 3 2 17 2 0 2 2 1 1 2 2 1 0 2 3 13 8 3 3 8 16 1 3 2 1 1 2 3 5 4 8 8 6 2 6 7 3 2 2 2 3 3 2 2 5 3 4 0 2 2 3 2 8 10 3 4 3 3 4 3 3 5 3 3 5 5 4 4 6 6 3 4 3 2 2 1 2 2 4 14 10 53 19 7 5 5 3 5 8 2 1 1 3 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 3 3 2 2 4 5 3 7 13 8 23 100 30 24 3 3 4 5 3 3 2 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 78 ddd 1H J 15 39 90 | 75 74 dddd 1H J 16 40 79 88 | 73 72 m 6H | 71 71 m 4H | 39 38 m 1H | 32 31 p 1H J 57 | 29 28 ddd 2H J 56 82 122 | 27 26 ddd 2H J 55 82 123 | 26 25 t 2H J 60 | 22 21 ddt 2H J 56 83 125 | 19 18 m 4H | 16 16 dddd 2H J 58 64 87 93 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1cccc(N/C(=C2\C(=O)Nc3ccccc32)c2ccccc2)c1 | ir: 3 5 15 6 4 8 4 5 7 8 5 5 5 4 3 4 7 4 3 4 3 10 5 5 4 7 8 4 7 6 14 8 41 15 6 11 7 19 12 50 32 24 28 8 4 5 5 11 19 16 10 9 11 13 35 42 8 3 14 11 5 9 4 4 3 3 4 7 11 18 18 7 5 4 4 5 2 3 3 3 2 2 8 5 4 5 11 59 29 5 8 15 6 3 6 3 5 5 4 9 26 19 11 6 7 4 7 7 30 16 0 3 5 2 1 2 4 5 8 3 16 14 9 9 5 11 11 5 4 6 17 8 4 3 4 6 4 5 25 4 7 10 4 15 4 4 4 10 5 4 8 11 4 13 3 3 2 11 4 23 93 3 4 7 10 8 3 3 3 2 2 3 2 1 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 3 3 2 2 3 2 2 2 3 2 2 2 3 4 6 13 14 17 100 23 8 8 6 3 4 3 2 2 3 3 2 4 4 3 2 5 3 3 5 6 5 23 22 30 44 49 14 5 3 4 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 2 2 2 2 2 2 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: 99 99 s 1H | 97 96 s 1H | 79 79 dd 1H J 14 78 | 79 79 s 1H | 76 75 m 2H | 74 73 m 7H | 73 72 m 2H | 72 72 m 1H | 71 70 ddd 1H J 15 22 75 | 29 29 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCCOc1ccccc1I | ir: 2 4 3 4 4 7 8 6 7 6 8 4 8 15 6 14 25 14 24 33 64 54 62 33 24 31 9 4 2 2 2 2 2 3 2 2 2 2 2 2 2 8 41 37 6 2 4 4 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 3 3 2 9 4 5 5 2 3 3 13 17 36 39 32 27 15 14 22 4 4 10 6 4 3 2 2 2 2 2 2 2 2 2 4 2 4 3 3 2 2 2 1 1 2 2 3 4 5 4 10 7 4 5 7 6 8 5 4 2 4 3 3 6 2 3 3 2 5 4 3 3 9 6 8 12 3 9 29 23 8 8 8 10 3 3 1 1 1 1 1 1 1 5 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 4 5 4 2 2 3 3 1 2 9 9 6 5 35 39 2 3 3 3 6 12 25 97 100 66 8 7 6 2 0 2 2 0 0 2 2 0 0 1 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 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; 1HNMR: 77 76 dd 1H J 13 74 | 73 72 td 1H J 14 74 | 69 69 m 2H | 41 41 t 2H J 61 | 26 25 t 2H J 93 | 22 21 tt 2H J 61 92 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCSc1cc(C(=O)OC)cc(Cl)n1 | ir: 5 4 4 2 3 2 3 2 1 3 3 2 1 2 3 4 4 5 49 100 21 10 3 3 2 2 1 1 1 1 2 15 15 13 4 1 1 1 2 2 2 4 3 1 2 4 3 8 5 3 2 1 1 0 1 4 2 0 1 2 2 9 11 22 40 84 65 41 25 10 1 0 1 2 1 1 2 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 3 9 4 1 1 1 4 3 5 5 2 4 1 3 2 3 2 2 1 1 5 24 75 31 4 19 8 4 3 3 6 21 15 6 7 2 1 2 2 1 0 2 3 2 38 43 2 3 3 3 40 92 10 4 1 4 2 0 0 2 5 2 1 1 1 2 28 41 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 4 10 17 13 13 62 29 11 4 5 2 8 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1; 1HNMR: 78 77 d 1H J 22 | 76 76 d 1H J 22 | 39 39 s 3H | 31 31 t 2H J 58 | 18 17 qt 2H J 58 70 | 11 10 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CCC(=O)c2ccc(N3CCN(c4ccncc4)CC3)cc2)cc1 | ir: 7 7 8 8 7 7 8 8 8 12 8 9 5 13 9 11 11 9 8 7 7 11 17 13 8 8 9 8 9 8 10 8 12 12 9 7 13 8 13 9 10 13 11 10 22 16 13 10 8 10 8 12 12 32 21 37 14 10 13 10 13 14 12 8 39 19 7 8 7 14 18 39 20 16 8 8 10 8 7 6 8 13 13 9 9 11 11 10 10 9 10 16 11 10 13 13 11 12 9 15 16 10 8 7 7 7 7 8 8 9 9 18 20 11 11 8 9 8 6 8 8 7 12 10 11 11 10 8 9 9 7 7 8 9 9 9 11 8 8 9 12 32 38 11 9 7 10 19 40 19 15 20 24 17 9 11 9 5 6 14 25 0 100 2 21 12 7 4 7 8 7 5 6 8 6 5 6 7 6 5 6 7 6 6 6 7 6 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 7 8 8 7 7 8 8 8 10 10 11 16 39 73 49 11 14 8 8 8 7 8 7 6 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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: 82 82 m 2H | 78 78 m 2H | 71 71 d 2H J 81 | 70 70 dt 2H J 9 79 | 69 68 m 2H | 66 66 m 2H | 33 32 m 11H | 30 29 td 2H J 12 85 | 24 23 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C=O)=Cc1ccc(Cl)cc1Cl | ir: 2 1 0 3 3 3 1 3 2 2 2 1 1 1 2 2 2 1 2 3 4 2 0 0 1 0 0 1 3 4 2 0 1 0 1 2 0 0 0 1 1 0 0 1 3 4 13 6 1 1 1 1 2 2 5 17 23 9 6 17 11 12 4 2 2 3 16 44 10 5 3 3 3 2 2 1 1 0 1 2 1 2 1 1 1 1 1 1 0 0 1 3 1 2 5 18 4 5 4 2 7 16 7 3 25 19 3 1 1 1 1 1 1 8 4 4 4 4 2 9 4 1 2 1 0 0 1 0 0 1 1 0 0 1 1 2 3 3 2 1 0 1 1 2 4 9 7 53 100 1 4 22 22 1 1 1 1 3 2 1 1 0 1 4 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 1 1 1 1 2 1 1 1 3 3 3 5 14 68 62 24 5 5 2 2 6 5 1 1 1 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 96 p 1H J 11 | 77 77 d 1H J 21 | 76 76 m 2H | 75 75 dd 1H J 20 90 | 21 20 t 3H J 12 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(NC(=O)OC(C)(C)C)c1cccc(NC2CCCCC2)c1 | ir: 7 9 11 14 4 5 2 3 1 6 5 2 5 2 2 2 3 3 4 1 2 7 5 5 8 8 6 4 5 12 10 5 16 6 4 3 2 3 2 3 3 4 1 2 2 1 3 18 2 2 1 1 1 3 1 2 1 1 1 0 2 2 1 2 1 5 3 1 4 2 0 1 1 1 1 1 2 2 1 1 1 1 1 0 0 1 1 1 1 4 3 1 1 1 1 1 1 2 2 4 3 1 0 1 2 4 8 3 4 4 3 2 1 3 6 8 4 3 8 12 5 6 8 7 2 2 3 6 3 6 2 5 2 2 1 2 1 2 3 3 6 24 17 10 73 24 9 2 4 25 2 3 4 6 2 2 4 2 1 1 1 2 9 4 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 3 2 3 2 13 4 5 13 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 6 13 51 100 20 16 2 5 3 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 69 68 dd 1H J 17 24 | 66 66 dt 1H J 20 77 | 61 61 d 1H J 79 | 52 52 m 1H | 40 40 d 1H J 77 | 37 36 s 2H | 34 33 dp 1H J 47 75 | 19 18 dddd 2H J 48 59 84 131 | 17 16 m 2H | 16 14 m 8H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ncc(Cn2ccnc2)s1 | ir: 12 19 26 9 11 7 8 21 38 70 35 19 11 3 0 4 5 5 2 6 3 2 1 1 2 1 6 13 5 27 5 9 6 4 12 23 31 13 3 1 8 10 3 6 5 10 6 6 8 17 2 2 1 2 10 7 6 15 4 5 2 4 20 16 3 8 2 8 29 38 11 57 11 10 6 9 9 12 12 47 95 43 41 100 8 19 92 46 13 83 10 13 41 10 13 10 4 16 10 10 18 17 17 14 2 2 1 5 7 4 2 7 6 10 5 10 5 15 0 8 6 3 2 2 4 6 4 1 2 3 2 11 13 2 2 2 1 1 0 0 1 0 1 19 1 3 0 1 1 2 5 50 1 2 2 12 5 1 2 1 0 1 2 12 33 5 4 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 0 1 1 2 1 4 2 1 2 2 4 9 33 52 73 45 2 6 4 1 1 2 0 1 1 1 0 1 3 7 14 4 2 2 1 19 3 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; 1HNMR: 80 79 d 1H J 88 | 77 76 d 1H J 28 | 76 76 tt 1H J 8 17 | 75 75 t 1H J 9 | 74 74 s 2H | 73 72 dd 1H J 27 88 | 71 70 ddt 1H J 9 17 35 | 70 69 dd 1H J 17 38 | 54 54 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC/C=C\CCCCCCCCOC=O | ir: 1 1 2 2 2 4 3 2 2 1 2 3 4 2 2 13 4 1 1 2 2 2 2 2 1 1 1 2 4 14 2 2 2 2 2 2 2 8 34 13 8 7 3 3 2 1 2 2 1 1 2 2 2 2 1 2 1 1 1 2 2 2 4 5 1 1 3 4 3 1 2 3 1 1 2 4 1 1 2 4 1 0 22 100 7 6 1 0 2 2 0 1 2 3 1 1 4 2 2 2 4 2 1 5 63 27 18 6 4 6 6 4 3 3 4 4 4 4 7 13 29 12 9 7 4 5 4 3 2 6 2 2 2 7 4 2 2 3 5 4 5 2 2 2 2 2 1 1 1 1 1 1 8 14 2 4 5 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 3 4 5 12 4 4 3 4 3 4 6 10 15 42 28 34 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 d 1H J 11 | 54 53 p 2H J 36 | 41 41 td 2H J 9 61 | 21 20 tdt 4H J 23 45 83 | 17 16 tt 2H J 60 75 | 14 13 m 4H | 14 12 m 10H | 9 8 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc(C2(O)CCNCC2)cc1 | ir: 3 2 3 3 3 2 2 2 2 1 1 1 2 2 3 8 5 1 1 1 1 0 1 1 1 1 3 4 1 0 0 1 1 2 3 1 0 0 0 1 0 0 1 2 1 0 1 1 1 1 1 22 38 1 4 13 10 6 1 1 10 0 2 3 2 18 15 2 1 4 2 1 1 0 1 1 2 4 10 21 23 21 13 2 3 2 3 14 7 4 3 6 3 3 3 1 1 0 1 1 2 2 1 1 1 1 0 1 2 5 20 8 4 2 3 14 14 15 12 7 4 2 1 1 2 4 1 1 3 21 11 6 9 2 2 1 1 1 1 0 0 0 1 0 0 0 1 1 8 11 6 2 1 2 1 0 0 1 0 0 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 2 2 1 1 1 2 2 5 4 4 2 2 1 1 1 0 1 3 4 1 4 7 10 2 4 2 1 3 16 100 54 6 2 1 2 2 4 5 1 2 6 12 2 1 1 1 1 1 1 1 2 3 4 1 1 1 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 s 1H | 73 73 m 2H | 68 67 m 2H | 52 52 p 1H J 38 | 33 33 s 1H | 30 29 m 2H | 28 27 m 2H | 18 17 ddd 2H J 31 58 145 | 15 15 ddd 2H J 29 57 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1ccc(OCCc2c(Cl)ncnc2Cl)cc1 | ir: 1 3 3 2 1 1 2 4 7 2 6 6 3 1 4 9 0 1 1 1 1 1 1 2 2 8 7 3 1 1 1 1 2 2 2 0 4 5 5 58 15 4 10 3 3 1 9 0 4 3 2 1 5 8 6 4 8 9 3 2 1 0 1 1 1 0 1 2 3 14 4 2 3 4 3 2 1 2 3 1 1 1 1 1 0 1 2 3 2 2 2 2 10 11 3 4 2 3 3 2 2 3 5 3 2 1 1 5 2 1 1 2 5 5 5 3 2 2 2 5 5 4 2 2 51 6 9 5 10 16 9 5 2 2 1 1 1 1 1 1 2 1 1 16 34 48 8 8 100 8 4 2 6 4 5 21 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 0 0 1 1 0 1 1 1 1 1 3 3 4 2 2 1 2 4 9 9 3 16 43 5 2 2 2 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 72 72 dt 2H J 9 87 | 69 68 m 2H | 44 43 t 2H J 72 | 42 41 q 2H J 66 | 36 35 t 2H J 9 | 32 31 t 2H J 72 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2cc(-c3cc(=O)n4nc(N)c(-c5ccccn5)c4[nH]3)ccc2o1 | ir: 2 2 3 3 3 3 3 3 4 3 3 3 3 4 2 2 3 3 3 4 4 4 6 7 4 5 6 4 3 4 2 3 3 3 4 3 3 2 11 3 3 3 3 3 3 3 3 2 3 3 3 3 4 4 8 13 43 20 5 4 4 3 4 3 3 4 5 8 4 5 4 2 3 3 3 5 9 4 2 3 5 5 5 4 2 2 2 2 2 2 2 2 2 3 3 3 6 3 2 3 2 4 4 2 2 2 2 3 4 2 2 2 3 2 2 2 3 2 3 5 6 3 5 3 2 2 2 3 2 3 5 4 3 4 2 4 4 4 11 3 5 12 4 3 3 2 2 3 4 5 3 3 6 28 6 4 3 8 3 3 9 7 18 3 3 5 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 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 3 3 3 6 18 15 6 5 3 3 3 2 2 2 3 2 2 3 3 2 2 4 12 9 3 3 4 2 2 5 6 3 10 11 100 20 7 0 2 4 3 1 2 4 3 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 88 87 dd 1H J 18 40 | 84 84 s 1H | 79 78 m 3H | 77 76 d 1H J 86 | 76 76 dd 1H J 14 75 | 75 74 ddd 1H J 13 40 71 | 71 71 s 2H | 66 66 s 1H | 66 65 dd 1H J 11 20 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1ccccc1)N1CCCC1c1ccc(C(F)(F)F)cc1 | ir: 3 2 1 5 3 4 2 3 5 8 5 7 27 8 19 11 1 3 12 8 2 1 1 1 1 1 1 1 1 2 5 9 8 1 1 2 4 0 2 7 15 10 2 1 1 2 1 1 1 1 1 2 1 4 32 8 20 18 1 1 3 7 8 15 20 10 7 10 7 7 30 7 5 2 4 6 4 12 16 23 30 5 1 4 27 39 22 5 5 5 8 8 6 10 11 5 3 6 18 19 19 3 1 1 4 6 2 1 4 2 0 9 13 7 5 2 2 2 5 7 8 4 3 5 8 15 6 3 4 8 13 5 3 2 15 10 3 1 0 1 1 5 12 11 4 3 1 1 8 5 1 3 3 3 1 1 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 4 5 3 17 100 14 12 2 2 2 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 80 79 tt 1H J 15 75 | 78 77 m 2H | 77 76 m 4H | 73 72 m 2H | 44 43 td 1H J 9 57 | 36 35 m 1H | 34 34 m 1H | 23 22 m 1H | 21 19 m 2H | 20 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C)cc2cnn(CC(OC)OC)c12 | ir: 21 11 8 13 13 14 15 9 8 14 31 23 14 11 11 4 8 11 7 12 7 4 6 3 2 4 5 4 3 5 5 10 3 6 8 4 3 10 5 11 5 5 4 2 3 4 4 3 4 6 4 2 5 6 3 4 5 12 7 4 4 14 16 4 4 11 6 15 7 6 11 10 11 16 8 12 7 6 6 13 5 5 13 5 8 5 2 3 5 4 0 49 12 34 6 8 10 6 4 3 4 3 3 3 5 4 5 27 16 25 4 5 6 4 2 4 5 10 19 15 5 8 27 14 11 9 5 6 9 4 3 4 5 7 27 11 6 4 3 5 4 4 4 11 23 12 100 13 7 7 4 5 8 2 3 4 3 3 4 5 3 2 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 4 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 6 3 4 4 4 5 6 5 7 4 6 6 5 5 13 14 16 44 16 6 5 3 4 4 4 3 4 4 3 3 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 80 80 d 1H J 16 | 79 79 m 2H | 49 48 ddq 1H J 15 33 49 | 42 42 d 2H J 34 | 39 39 s 2H | 34 33 d 6H J 14 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@](N)(CC(=O)O)NC(=O)C(C)C | ir: 3 6 8 5 5 6 1 7 3 8 12 2 5 4 5 2 5 5 2 12 49 33 5 3 10 5 6 3 2 5 2 2 3 3 2 4 5 11 35 36 15 4 5 7 6 3 4 2 5 3 2 3 1 1 1 1 1 1 2 1 1 1 3 6 6 5 21 27 36 54 28 13 3 4 3 6 2 9 11 16 2 3 2 4 4 7 1 1 1 10 8 1 2 2 1 1 3 4 6 3 2 1 3 8 5 3 5 2 0 1 2 1 1 5 3 3 3 3 4 4 13 18 15 5 6 8 10 7 7 4 10 56 27 11 16 12 6 3 3 4 5 11 39 100 23 54 25 11 15 4 2 3 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 1 1 1 1 2 2 2 2 3 3 4 9 4 5 10 9 3 3 1 1 1 2 1 21 13 7 10 25 15 8 4 4 4 8 11 7 24 17 21 22 18 6 9 1 2 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 s 1H | 74 74 d 1H J 88 | 73 72 m 6H | 60 59 s 2H | 45 45 dt 1H J 64 88 | 37 37 s 2H | 31 30 m 2H | 29 28 m 2H | 26 25 hept 1H J 62 | 11 10 dd 6H J 62 133 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(Br)c1 | ir: 5 4 2 2 3 1 9 6 3 5 3 2 19 4 1 4 7 22 4 3 2 2 1 3 6 2 2 2 1 2 21 11 30 59 5 20 5 1 9 3 2 0 1 2 2 1 3 9 2 1 11 6 2 0 5 4 1 1 2 3 2 2 5 5 6 7 6 10 3 24 6 2 3 1 2 1 2 7 26 4 1 0 2 3 1 1 2 3 6 3 2 2 1 1 2 2 1 2 7 6 2 15 2 1 4 8 9 4 2 2 2 2 12 9 7 5 22 45 72 8 4 9 4 2 0 3 5 5 2 8 13 8 3 2 3 2 0 2 2 1 1 2 2 1 1 2 1 1 8 100 4 1 1 3 2 2 5 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 3 2 0 1 4 2 7 3 2 7 8 7 14 21 10 5 16 8 4 3 2 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0; 1HNMR: 85 84 t 1H J 16 | 81 80 t 1H J 17 | 74 73 t 1H J 17 | 45 44 dd 1H J 59 109 | 43 42 ttd 1H J 10 60 71 | 42 41 dd 1H J 59 108 | 37 36 dt 1H J 83 111 | 36 35 dtd 1H J 9 81 110 | 22 21 dtd 1H J 74 82 114 | 20 19 dtd 1H J 72 83 115 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1 | ir: 3 6 2 3 9 6 2 2 2 2 1 7 2 1 1 2 3 1 1 2 1 1 1 3 9 1 1 2 2 1 5 4 23 3 2 25 3 14 7 14 13 4 1 1 1 0 1 1 2 1 1 1 2 26 38 4 3 4 1 2 1 1 2 4 5 2 2 30 11 2 6 2 1 1 5 3 7 13 15 11 6 8 4 4 10 8 5 9 3 3 5 3 5 1 1 2 3 4 3 2 6 10 5 5 7 1 1 1 1 1 2 5 5 3 16 14 5 4 3 4 1 5 2 3 5 5 10 2 5 4 9 5 2 2 1 2 2 2 6 21 2 1 3 1 6 17 2 1 6 4 5 27 7 18 4 1 3 2 13 5 8 2 3 7 2 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 1 0 0 0 1 0 1 1 2 2 2 1 1 1 3 6 2 1 1 2 2 1 1 1 2 5 5 2 6 8 11 34 35 5 26 6 11 8 90 100 23 14 6 5 2 2 2 3 1 1 1 1 1 1 2 1 1 0 2 1 2 1 1 1 0 1 1 1 1 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 t 1H J 17 | 86 85 t 1H J 16 | 83 83 t 1H J 17 | 78 77 dd 1H J 47 77 | 73 72 m 2H | 46 46 p 1H J 40 | 39 38 s 1H | 17 16 m 2H | 16 16 s 7H | 14 14 ddd 2H J 40 73 96 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(N3CCC(NC(=O)[C@H]4CCCO4)CC3)nc(-c3ccccc3O)nc2c1 | ir: 3 10 7 4 4 4 3 4 7 4 5 4 3 4 5 4 4 4 3 3 3 4 4 5 4 5 5 5 9 5 10 19 28 15 5 5 13 19 18 18 12 7 11 10 8 10 12 5 62 11 7 5 4 4 5 5 5 5 5 4 6 4 5 8 4 5 4 7 7 6 6 6 6 5 4 5 4 5 7 5 3 4 4 8 14 5 4 3 7 6 28 39 7 4 9 4 5 16 15 4 4 5 4 6 8 17 3 9 7 7 2 6 8 8 8 6 4 7 2 4 5 7 3 4 5 8 8 5 11 5 2 4 4 3 3 7 5 5 13 9 5 3 12 4 6 20 38 10 5 12 7 20 7 4 63 3 86 0 3 7 5 3 3 3 3 6 10 5 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 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 2 3 3 3 3 3 4 4 6 5 5 4 6 4 5 7 5 8 16 68 14 11 12 100 33 6 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 4 11 21 8 4 5 4 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 3 2 3 3 3 2 3 3 3 2 3 3 3 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 3; 1HNMR: 90 90 s 1H | 80 79 d 1H J 93 | 79 78 dd 1H J 13 96 | 77 76 m 1H | 73 72 m 2H | 72 72 ddd 1H J 15 78 94 | 70 69 dd 1H J 15 82 | 62 62 d 1H J 78 | 45 44 dq 1H J 20 39 | 39 38 m 3H | 38 37 m 2H | 37 36 ddd 2H J 62 90 143 | 25 25 m 2H | 22 21 m 1H | 21 19 m 5H | 16 15 dddd 2H J 43 62 90 131 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON1C(C)(C)CC(NCCCCCCNC2CC(C)(C)N(OC)C(C)(C)C2)CC1(C)C | ir: 0 1 1 0 1 1 2 2 1 2 0 2 1 1 1 1 2 2 1 1 2 1 3 1 1 0 0 1 0 0 0 0 0 0 0 1 1 2 3 4 12 17 14 6 16 7 17 7 3 2 3 1 2 1 2 5 3 2 2 3 3 3 1 3 2 2 2 4 7 3 3 3 3 2 1 3 2 1 4 2 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 1 1 2 3 2 1 2 1 1 3 4 3 4 21 14 11 7 8 7 8 4 6 10 15 7 5 3 6 4 5 3 7 4 7 3 5 2 5 11 19 6 7 9 5 4 3 3 1 2 1 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 2 1 2 3 2 1 1 2 1 1 3 10 10 4 1 2 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 2 9 23 100 14 7 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 35 35 s 5H | 32 31 dp 2H J 38 60 | 27 26 td 5H J 37 56 | 25 24 dt 2H J 37 60 | 18 18 dd 5H J 40 126 | 16 15 dd 5H J 40 126 | 15 14 ttd 5H J 7 55 78 | 14 13 m 2H | 13 13 s 2H | 13 13 s 10H | 12 12 s 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCC=CCCCNc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1 | ir: 8 5 4 6 3 5 9 3 6 7 25 8 9 9 8 27 30 63 23 12 6 4 3 3 3 4 3 4 21 13 19 7 8 4 3 4 5 0 10 65 46 6 5 4 4 4 4 5 8 3 4 2 3 4 3 0 20 1 3 4 3 2 4 3 10 3 3 3 3 6 6 3 7 3 4 7 8 6 5 4 3 2 3 5 14 37 4 0 4 4 2 2 3 3 2 5 3 4 8 4 4 3 2 3 5 7 3 6 11 4 9 8 5 4 7 6 9 6 5 8 10 10 7 7 4 3 2 3 4 4 2 5 13 9 17 25 11 44 5 5 12 56 35 2 29 10 6 3 3 3 2 2 42 27 4 4 3 2 3 3 2 2 3 5 13 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 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 2 3 2 3 3 3 3 4 4 4 3 3 9 6 8 10 21 16 81 7 9 6 7 4 3 3 4 3 2 2 3 3 3 3 3 5 3 5 5 3 9 15 100 64 17 13 4 6 3 10 3 4 3 3 2 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 83 s 1H | 80 79 tt 1H J 13 74 | 79 78 m 4H | 75 75 m 2H | 68 68 m 2H | 55 54 qdt 2H J 17 30 46 | 50 49 t 1H J 48 | 33 32 q 2H J 53 | 21 19 m 4H | 17 16 ttd 2H J 9 55 76 | 13 12 m 17H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)Cc1ccc(OC)c(F)c1 | ir: 8 4 3 1 1 2 2 1 2 3 4 33 62 7 6 4 2 2 2 2 2 2 3 2 2 4 6 1 1 1 1 0 1 2 2 1 2 8 3 2 2 3 2 0 1 1 1 0 1 3 1 3 4 11 63 19 3 1 2 3 3 1 3 6 4 3 2 4 16 22 10 3 9 5 3 1 2 5 3 17 6 2 1 1 2 2 4 12 10 2 1 1 5 2 1 2 3 30 18 27 13 3 4 4 7 8 2 2 2 1 1 2 2 5 6 3 4 6 16 50 6 4 1 5 6 7 6 7 6 21 17 3 2 1 1 2 1 1 2 2 1 4 15 27 100 1 1 3 3 11 12 2 4 20 1 1 1 1 1 1 1 7 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 2 2 2 2 3 3 5 4 7 5 4 8 28 30 8 17 61 21 4 3 2 4 3 3 1 2 3 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 70 69 m 2H | 69 68 dd 1H J 46 83 | 42 41 m 2H | 39 39 s 2H | 31 30 m 1H | 29 27 m 2H | 13 12 t 3H J 63 | 12 11 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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