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CCOC(=O)c1c(Nc2ccc(C(C)C)cc2Cl)c2cnccc2n1C | ir: 12 12 33 9 7 5 5 11 3 5 5 4 4 3 3 3 4 3 20 14 10 4 8 8 4 7 19 7 7 5 4 6 8 11 24 7 31 53 38 32 15 7 10 6 5 8 4 4 6 5 4 4 4 5 5 12 40 24 13 4 4 3 3 5 6 4 6 12 33 30 18 9 12 12 21 8 9 8 5 5 5 9 4 5 7 6 4 4 5 4 13 4 3 3 3 3 4 38 16 13 31 6 8 21 13 9 10 4 5 4 3 11 26 36 15 6 3 19 8 7 5 6 6 5 9 7 13 40 18 14 10 49 45 7 9 3 4 4 4 2 2 4 5 0 41 1 3 4 3 4 11 13 5 14 16 9 7 7 100 35 7 25 17 82 9 0 3 5 3 1 3 4 3 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 4 4 3 3 3 3 3 3 3 6 4 6 6 13 17 11 27 28 29 13 4 4 5 4 4 3 3 3 3 2 3 4 4 8 6 8 14 18 15 26 37 22 84 48 8 6 4 4 3 3 4 3 3 3 3 3 3 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 3 3; 1HNMR: 91 91 d 1H J 13 | 91 90 s 1H | 85 85 dd 1H J 13 40 | 73 73 d 1H J 40 | 72 71 dd 1H J 10 21 | 71 70 m 2H | 43 43 q 2H J 64 | 38 38 s 2H | 31 30 m 1H | 14 13 t 3H J 64 | 13 13 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCCCCC(CCCC(O)COc1cccnc1)C(C)=O | ir: 5 3 2 8 2 3 2 4 2 4 5 4 3 2 2 2 2 4 3 7 1 2 3 4 7 7 4 4 2 2 3 7 6 8 6 3 2 3 2 4 7 2 3 2 4 2 4 2 2 2 2 1 2 5 2 0 3 3 2 1 3 8 13 4 4 5 2 5 3 5 6 4 4 3 5 4 2 4 5 3 4 3 2 1 5 6 100 15 0 1 4 3 2 1 5 3 2 4 7 5 4 2 3 3 3 5 4 6 6 5 6 6 9 11 8 3 4 6 5 10 3 11 5 12 6 5 5 4 3 3 3 5 3 3 2 3 3 2 5 22 3 2 8 13 75 9 3 2 2 2 2 3 3 24 2 2 2 2 2 10 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 2 1 2 2 2 2 2 2 2 2 4 4 5 5 5 3 4 3 8 7 7 16 16 6 15 7 4 3 2 2 2 5 20 12 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 ddd 1H J 14 21 42 | 81 81 t 1H J 16 | 73 73 dd 1H J 42 78 | 72 71 dt 1H J 21 79 | 43 42 dd 1H J 52 120 | 42 41 q 2H J 66 | 40 39 dd 1H J 51 121 | 39 38 tdt 1H J 52 60 71 | 34 34 d 1H J 60 | 25 24 pq 1H J 15 75 | 23 22 t 2H J 85 | 22 22 d 3H J 15 | 18 17 m 1H | 17 16 m 1H | 17 15 m 3H | 15 12 m 14H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCOC(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C1 | ir: 12 6 1 4 9 7 2 9 8 13 18 23 17 8 1 10 9 3 2 9 11 7 8 11 9 11 10 10 9 4 11 11 7 14 9 14 32 20 23 100 32 13 15 12 4 5 5 12 6 2 6 9 4 0 4 7 4 0 5 12 3 2 8 13 7 4 10 11 7 8 6 6 4 2 12 11 4 2 6 8 10 3 10 6 1 2 21 8 3 19 12 5 2 6 8 7 10 8 9 5 2 3 7 6 4 11 25 5 2 5 8 10 11 11 15 7 4 8 18 15 5 13 18 15 8 11 8 11 3 10 14 14 25 17 10 11 10 8 9 4 2 6 14 30 16 37 50 27 23 16 20 40 11 8 4 1 2 5 4 1 2 5 3 1 3 5 3 0 3 6 3 0 3 6 3 0 3 6 2 0 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 1 1 4 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 0 3 5 3 0 3 6 3 0 3 6 3 0 3 5 2 1 3 5 2 1 4 5 2 1 4 5 2 1 4 4 2 1 4 4 2 2 4 4 1 2 5 4 1 2 6 4 1 4 9 6 3 4 9 9 5 4 9 8 5 14 37 31 22 14 27 27 13 8 6 3 1 4 5 3 1 3 5 3 2 4 6 4 3 6 6 7 15 17 24 20 5 6 5 3 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 96 95 s 1H | 74 73 m 5H | 49 48 m 2H | 47 46 m 1H | 41 40 m 1H | 40 39 m 2H | 39 35 m 10H | 21 20 m 2H | 18 17 m 2H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC=C1SC(=S)N(CC(=O)O)C1=O | ir: 7 4 1 5 7 4 1 4 9 12 30 15 6 7 4 7 10 10 6 16 54 68 50 13 8 4 4 6 6 2 2 5 4 2 2 5 4 2 2 5 4 3 4 5 5 7 7 7 14 8 58 17 7 0 4 7 4 1 5 7 3 2 5 7 6 4 4 6 3 2 4 6 6 3 10 8 10 25 100 19 6 4 7 7 4 9 10 7 3 3 5 4 3 9 7 6 4 4 5 4 2 3 5 4 2 3 5 4 2 4 8 10 7 7 8 5 23 8 7 7 4 6 6 5 2 4 5 6 5 7 11 13 38 17 13 14 6 6 5 4 4 5 8 60 5 9 8 3 3 5 5 47 38 5 4 3 18 7 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 5 5 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 3 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 3 3 5 5 3 3 5 4 2 4 7 6 4 5 6 4 1 4 10 19 13 8 9 5 4 4 5 3 2 4 4 6 30 9 6 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 73 72 t 1H J 9 | 48 48 s 2H | 40 39 qd 2H J 9 67 | 13 13 t 4H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1sccc1C(=O)OC | ir: 8 3 3 2 1 2 4 25 40 10 1 1 2 2 2 1 2 0 0 1 0 1 1 1 15 89 20 1 1 2 7 21 4 1 2 1 3 1 1 1 1 1 1 2 4 13 20 5 2 2 2 1 1 1 0 1 1 1 1 1 1 1 14 14 2 2 6 1 1 1 1 0 1 0 1 3 2 1 0 0 1 1 1 2 1 1 2 3 2 4 3 1 1 2 2 1 1 10 15 4 9 16 7 2 2 1 0 0 1 0 0 1 1 1 1 1 1 2 3 4 12 11 15 22 7 4 1 9 5 9 34 89 36 19 5 1 4 9 5 2 2 2 8 40 90 4 3 2 1 1 2 12 11 3 4 100 34 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 3 1 1 1 1 1 6 6 2 1 2 2 3 3 7 19 6 5 23 13 24 81 11 1 6 4 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 d 1H J 60 | 73 73 d 1H J 59 | 39 38 d 5H J 20 | 37 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1O[C@]2(CN3CCC2CC3)CN1c1cc(Br)co1 | ir: 0 7 15 13 5 28 18 22 6 9 19 44 17 38 12 6 3 10 17 28 10 22 13 5 6 11 11 10 5 11 10 4 4 10 9 2 4 11 24 12 5 11 8 1 17 27 18 23 34 20 13 8 11 14 7 1 7 13 7 0 7 12 9 8 9 12 6 1 8 14 5 8 55 14 59 4 10 13 29 14 70 36 33 5 9 10 4 5 12 11 5 10 10 9 5 22 55 37 21 10 14 11 4 7 12 10 5 13 36 19 13 10 18 15 12 13 39 57 12 18 30 27 13 12 17 13 7 13 15 10 7 33 26 15 6 9 9 4 3 9 9 4 3 8 8 4 5 13 35 14 14 100 79 46 8 13 18 97 54 15 9 2 6 10 6 2 6 10 6 2 6 11 6 2 6 10 6 2 7 10 5 2 7 9 5 2 7 9 5 3 8 9 4 3 8 9 4 3 8 8 4 4 8 8 3 4 9 7 3 4 9 7 3 5 9 7 2 5 9 7 2 5 10 6 2 6 10 6 2 6 10 6 2 6 10 5 2 7 9 5 3 7 9 5 3 7 9 4 3 8 8 5 4 8 8 4 4 8 8 4 4 9 8 4 4 9 8 3 5 9 8 3 7 13 11 5 9 13 9 5 9 12 12 11 20 19 14 15 17 22 24 10 11 12 9 5 8 10 7 4 8 9 5 3 7 8 5 4 7 8 4 4 8 8 4 4 8 8 4 4 8 7 4 5 8 7 3 5 9 7 3 5 9 6 3 5 9 6 3 6 9 6 2 6 9 6 3 6 9 5 3 6 9 5 3 7 8 5 3 7 8 5 4 7 8 5 4 7 8 4 4 8 7 4 4 8 7 4 5 8 7 4 5 8 7 3 5 8 6 3 5 9 6 3 6 9 6 3 6 9; 1HNMR: 74 74 d 1H J 16 | 64 63 d 1H J 16 | 42 42 d 1H J 136 | 41 40 d 1H J 136 | 34 34 d 1H J 125 | 31 30 d 1H J 125 | 29 29 ddd 2H J 44 70 115 | 29 28 ddd 2H J 44 70 116 | 21 20 p 1H J 50 | 19 18 dddd 2H J 43 50 69 121 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)CCc2nc(-c3cccc(Cl)c3)nc(OS(=O)(=O)C(F)(F)F)c21 | ir: 3 3 2 4 5 5 2 3 6 16 5 3 3 3 3 3 3 2 2 3 3 2 2 5 4 2 2 3 3 2 4 4 3 2 3 4 10 7 5 5 8 8 8 5 3 2 4 10 5 6 7 3 3 2 2 3 2 2 3 3 3 2 3 5 7 2 6 3 4 3 3 14 5 2 3 3 3 2 3 3 2 3 5 4 3 3 11 14 3 2 3 3 4 2 3 3 3 6 5 6 6 3 5 4 2 2 3 2 2 2 3 2 2 3 3 3 2 4 4 3 3 3 4 3 2 3 4 3 3 4 3 2 2 3 3 2 2 3 3 6 3 4 4 2 3 4 10 23 100 0 1 4 4 1 2 3 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 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 2 3 4 3 3 3 3 3 2 3 4 8 4 3 18 8 4 3 3 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 80 79 ddd 1H J 15 22 93 | 78 78 t 1H J 21 | 74 73 dd 1H J 79 94 | 74 73 dt 1H J 18 79 | 39 39 m 2H | 32 31 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1cc2c(s1)CCCC2 | ir: 9 4 1 4 8 3 1 4 6 3 0 22 1 6 17 5 5 3 2 4 5 3 2 4 5 3 3 6 4 2 3 6 5 3 4 5 4 2 3 5 4 2 3 5 5 3 5 7 6 3 9 6 4 3 5 6 4 4 4 6 4 2 4 7 4 3 7 8 10 19 16 26 34 54 25 38 100 6 5 5 3 2 5 5 2 2 6 15 98 9 8 10 5 4 5 4 2 4 6 6 16 26 7 5 2 4 8 5 52 61 92 43 26 27 8 18 23 17 12 6 10 10 14 7 4 6 5 3 3 4 6 6 7 6 5 3 3 4 4 3 3 4 5 4 3 4 5 3 3 6 5 2 4 25 11 6 4 4 3 3 3 4 4 3 3 4 3 3 4 4 4 2 3 5 3 2 3 5 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 3 3 4 5 3 2 4 4 3 2 4 4 3 2 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 4 3 4 5 7 9 6 14 11 8 12 11 6 12 65 28 28 50 10 20 37 12 11 53 6 4 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 66 65 d 1H J 11 | 27 27 m 2H | 26 26 m 2H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc(Cc2ncc(Cl)cc2C(=O)O)c1 | ir: 1 0 0 0 0 0 0 1 1 0 0 0 1 1 2 4 2 1 5 3 6 6 100 9 4 3 1 1 3 1 3 6 2 3 2 10 1 2 2 2 1 2 5 2 2 1 1 0 8 2 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 2 5 4 4 1 2 1 0 3 3 1 4 12 2 2 2 1 0 0 2 1 4 4 1 0 0 0 0 1 1 3 2 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 1 1 2 1 2 0 1 2 2 0 0 0 0 0 1 1 1 0 1 1 2 3 1 1 2 12 5 1 3 4 0 0 1 2 2 7 0 1 1 0 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 6 10 6 2 1 0 0 0 0 1 1 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 16 | 81 80 d 1H J 16 | 76 76 ddd 1H J 13 22 66 | 75 75 tt 1H J 9 21 | 75 74 t 1H J 67 | 74 73 ddq 1H J 9 20 68 | 44 44 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)(C)CCCOc1ccc(O)cc1 | ir: 15 14 19 10 10 2 9 9 9 10 9 9 7 14 15 14 1 13 4 4 2 2 2 3 3 2 2 3 1 1 1 1 1 3 3 0 4 2 1 3 1 3 6 1 1 2 1 0 1 5 4 5 15 9 26 13 23 7 4 3 3 4 5 4 6 6 6 10 17 6 4 1 4 4 1 8 5 8 3 13 72 100 30 26 12 16 6 15 7 18 24 9 3 3 3 6 4 5 2 2 1 1 4 1 0 5 13 4 1 3 5 7 2 3 6 15 10 6 22 10 19 14 9 10 1 3 10 2 0 5 9 12 5 1 1 1 1 2 1 1 2 5 8 6 22 85 11 14 31 6 8 5 16 8 7 2 3 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 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 1 0 0 1 1 1 2 4 6 2 6 6 2 5 4 4 9 4 2 2 5 5 4 17 28 14 42 53 34 8 6 5 6 6 31 23 50 17 7 2 2 2 1 1 1 1 1 1 0 0 1 0 1 1 1 1 2 0 1 2 1 1 1 2 3 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 68 68 s 4H | 68 68 s 1H | 40 40 m 2H | 37 36 s 3H | 18 17 m 5H | 12 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H]1CC[C@@H](Oc2ccc3cc(C(C)Br)ccc3c2C(F)(F)F)CC1 | ir: 1 2 7 3 1 10 11 2 5 2 1 1 1 2 6 3 1 9 8 8 1 2 1 3 1 1 2 7 4 1 1 1 2 1 1 3 2 2 3 3 2 1 2 0 1 2 2 0 1 5 2 1 14 33 51 11 24 59 7 8 3 1 2 3 9 2 5 34 29 21 4 5 5 1 5 10 3 7 6 3 1 0 1 1 0 0 1 2 3 21 4 2 0 9 6 9 13 56 100 79 87 8 6 14 9 9 16 6 12 8 22 12 16 6 8 5 8 4 8 2 4 3 6 7 5 9 11 12 12 4 3 12 7 2 1 0 0 1 1 1 0 2 4 16 3 2 15 3 6 2 1 1 5 10 26 7 3 34 30 5 3 3 1 0 0 1 1 0 2 1 0 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 2 3 2 4 2 3 2 5 4 4 4 5 10 10 5 22 19 9 22 61 91 15 6 6 2 2 1 1 1 1 0 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 d 1H J 80 | 78 77 dd 1H J 22 79 | 77 77 m 1H | 74 74 m 1H | 71 71 d 1H J 79 | 50 49 m 1H | 46 45 tt 1H J 33 61 | 20 19 m 5H | 18 16 m 4H | 16 15 m 1H | 14 13 dtd 3H J 53 78 128 | 12 11 dqd 1H J 64 72 124 | 9 8 td 3H J 15 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CC=C(C2=CCNC2)CC1 | ir: 100 14 8 2 0 6 6 7 11 18 7 4 5 9 10 4 5 7 30 23 10 8 6 3 3 4 5 34 2 8 7 1 8 5 12 7 4 6 5 2 7 8 13 10 19 26 14 27 15 13 18 11 4 8 5 16 19 8 19 17 26 55 22 35 24 29 28 20 19 12 9 9 17 5 11 1 5 9 12 22 14 12 9 9 4 4 6 4 8 9 37 2 10 5 5 7 28 13 12 73 13 20 43 47 12 24 29 32 45 23 17 34 10 28 33 17 23 16 22 9 5 7 13 8 10 26 9 7 18 16 5 9 6 15 8 8 8 11 2 4 3 2 7 4 22 11 7 49 15 29 11 6 3 46 7 8 7 2 2 4 3 2 2 2 2 1 2 5 5 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 2 2 1 2 2 2 2 2 3 4 5 5 8 3 2 3 6 5 13 9 12 37 16 28 12 43 39 13 5 4 3 3 3 4 3 3 3 5 6 7 13 76 72 9 8 7 3 3 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 1 2; 1HNMR: 86 85 d 1H J 13 | 85 84 p 1H J 13 | 76 75 t 1H J 14 | 75 75 dd 1H J 8 17 | 64 64 t 1H J 10 | 58 58 tt 1H J 9 16 | 58 57 tt 1H J 9 33 | 41 41 dt 2H J 9 34 | 39 38 m 2H | 35 35 m 2H | 34 33 dd 2H J 16 41 | 28 27 tq 2H J 10 51 | 23 22 p 1H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#C[C@@H]1C[C@H]1C(=O)O | ir: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 4 7 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 2 2 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 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 2 1 1 1 1 2 1 1 1 2 1 0 2 13 100 66 3 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; 1HNMR: 25 24 ddd 1H J 57 66 95 | 20 20 ddd 1H J 64 73 95 | 19 18 dt 1H J 64 73 | 16 15 td 1H J 55 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#C[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1 | ir: 9 10 12 4 4 5 2 3 2 5 4 1 1 2 3 4 1 2 2 2 2 2 3 5 4 6 7 14 22 20 13 12 9 9 5 9 8 21 45 20 97 21 3 12 4 6 3 3 2 2 2 3 1 0 1 2 2 1 2 2 1 1 1 2 3 1 5 3 3 6 8 3 2 2 3 1 1 15 3 1 2 1 1 1 3 2 5 8 15 10 3 3 3 1 3 3 2 2 2 2 2 2 2 2 2 6 7 3 3 4 5 6 6 11 9 10 5 6 1 10 6 3 3 7 4 9 9 4 9 5 8 11 12 11 9 12 8 6 3 2 5 6 14 22 10 28 53 100 42 27 8 6 4 12 2 1 1 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 4 2 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 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 1 1 0 0 1 1 1 1 2 1 1 3 4 5 2 1 2 1 1 4 5 19 15 16 35 21 15 37 30 6 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 2 6 16 9 10 12 6 4 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 dd 2H J 22 48 | 74 73 m 5H | 70 69 m 4H | 51 51 s 2H | 48 47 t 1H J 55 | 47 46 dd 2H J 8 132 | 46 45 dd 2H J 8 132 | 38 37 t 1H J 67 | 29 28 q 2H J 53 | 20 19 dq 1H J 70 129 | 18 17 dq 1H J 70 129 | 16 14 m 3H | 14 13 dp 1H J 69 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(CO)c(F)ccc2c1C(F)(F)F | ir: 1 4 3 3 5 2 3 2 3 2 1 1 1 1 2 2 2 1 2 0 1 3 4 2 1 2 6 2 2 2 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 0 1 1 1 1 1 2 5 6 33 10 7 3 5 2 5 2 8 2 2 4 1 1 3 2 2 1 1 1 1 2 2 5 6 2 1 0 2 6 8 49 55 9 3 2 3 12 7 11 3 2 5 10 4 23 7 0 1 1 1 4 18 4 2 1 1 1 6 3 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 3 3 1 1 1 0 0 0 0 0 0 1 1 1 1 1 2 2 3 7 21 5 2 1 0 1 4 4 2 0 1 1 1 1 1 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 1 1 2 2 0 1 2 1 3 3 2 2 4 12 25 24 12 4 1 2 2 24 100 58 4 2 1 2 2 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 2 2 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 81 dd 1H J 50 80 | 79 78 d 1H J 79 | 72 71 dd 1H J 81 103 | 71 71 d 1H J 79 | 51 50 dd 2H J 47 56 | 39 38 s 3H | 36 35 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C[C@@H]1CC[C@@H](c2ccc(C(=O)/C=C/N(C)C)cc2)CC1 | ir: 6 10 1 2 1 1 2 3 3 4 4 4 2 2 2 1 3 2 3 2 2 1 3 2 1 1 4 2 8 15 12 13 3 3 2 4 3 11 16 6 5 2 1 2 1 2 1 0 2 1 2 5 8 7 9 19 16 3 3 2 2 2 2 1 4 2 6 4 4 12 7 3 5 8 6 10 4 4 3 7 15 20 19 19 4 4 2 2 6 10 3 14 6 4 5 6 5 7 5 4 9 6 10 7 9 21 8 10 9 24 25 25 5 9 16 9 16 21 13 18 11 4 14 5 5 10 6 4 9 3 10 7 4 8 3 6 6 12 18 23 30 21 100 22 53 32 40 5 4 8 11 15 11 3 3 2 1 1 1 1 0 2 2 1 2 2 12 19 3 2 1 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 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 2 2 2 2 4 7 4 3 2 2 5 5 4 9 11 42 30 21 11 11 11 13 6 6 1 2 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 75 74 ddq 1H J 10 20 141 | 73 73 m 2H | 63 62 d 1H J 141 | 42 41 q 2H J 65 | 29 29 d 6H J 11 | 26 25 m 1H | 24 23 dd 1H J 85 164 | 22 21 m 1H | 20 18 m 3H | 16 15 m 4H | 13 13 m 1H | 13 12 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cncn1C1c2ccccc2C(=O)NC1(C)C | ir: 1 3 2 2 2 1 3 2 1 2 2 6 3 2 1 1 1 6 2 6 4 3 2 2 3 5 2 1 1 8 3 8 10 2 8 0 2 13 32 13 39 5 1 7 12 2 1 2 3 0 1 1 1 0 1 2 2 0 1 2 1 0 1 3 7 2 1 1 2 2 2 2 4 1 2 2 2 1 1 1 3 2 3 3 1 1 1 1 5 7 5 2 4 2 2 7 3 8 3 2 1 1 1 1 1 1 2 7 3 1 1 1 0 2 1 3 9 6 5 4 6 5 10 3 10 3 13 3 2 3 9 9 11 8 2 2 2 4 7 5 4 11 5 1 2 3 5 6 6 14 2 1 1 1 4 4 2 100 7 2 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 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 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 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 6 6 4 7 25 22 10 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 8 10 7 18 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 81 81 d 1H J 18 | 78 78 dd 1H J 15 80 | 78 78 dd 1H J 7 16 | 75 75 s 1H | 74 73 m 3H | 55 54 dtt 1H J 9 18 24 | 39 39 s 2H | 16 16 d 3H J 14 | 16 16 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1C(=O)OC(C)(C)OC1=O | ir: 2 1 1 2 3 1 0 1 2 1 0 1 2 2 3 2 2 1 0 1 2 1 1 2 1 1 1 1 1 1 0 1 1 0 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 2 2 2 1 1 2 1 1 2 2 1 1 3 2 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 1 2 1 1 1 3 6 4 1 2 1 0 1 2 1 0 1 2 2 1 3 5 3 5 5 6 1 1 2 3 4 3 4 3 2 1 1 2 1 1 2 2 0 0 3 24 8 4 28 100 5 2 0 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 1 1 1 1 1 1 1 2 2 2 3 4 9 1 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 34 34 q 1H J 71 | 18 17 s 5H | 13 12 d 4H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCl | ir: 7 6 6 7 7 8 6 6 7 6 6 7 7 8 9 9 14 7 9 8 7 6 6 7 7 6 6 7 7 10 7 7 8 6 6 7 10 8 6 7 7 5 6 7 7 6 6 6 6 6 7 7 9 8 9 66 17 8 8 7 6 5 6 6 6 6 9 6 7 7 15 9 6 5 6 7 5 5 6 6 6 6 8 11 10 6 8 7 7 6 7 7 5 5 7 6 6 9 11 23 13 9 10 8 5 8 9 7 4 7 14 10 76 13 0 8 9 13 8 11 12 9 11 8 7 7 8 19 8 8 6 7 6 6 6 6 6 6 6 6 6 6 13 6 6 6 6 7 7 19 10 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 6 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 6 8 7 6 6 7 9 14 8 13 100 8 8 11 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 5; 1HNMR: 80 80 m 2H | 77 77 dq 2H J 14 112 | 46 46 s 2H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(NNC(=O)c1ccc2c(c1C)OCCO2)C(C)(C)C | ir: 5 6 10 4 8 3 9 3 1 5 5 5 4 5 5 4 1 2 5 6 9 15 31 16 12 5 15 3 5 6 8 3 5 10 30 55 28 23 13 14 7 38 78 25 10 21 19 8 11 7 5 15 14 9 15 38 9 3 5 1 5 5 5 6 3 5 11 8 10 9 12 2 4 10 4 1 2 3 2 2 1 2 2 3 4 2 2 1 3 3 3 3 2 3 2 3 2 2 1 7 24 6 2 2 2 3 1 3 5 12 5 14 12 6 6 17 26 27 18 7 16 12 41 29 56 23 47 50 22 12 9 7 10 8 9 8 9 6 4 12 24 15 10 5 8 28 27 11 10 7 22 30 7 6 5 5 3 0 1 3 3 9 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 2 2 3 3 1 4 3 2 3 5 3 6 13 16 25 21 34 13 4 3 3 2 3 2 2 2 2 2 2 2 4 3 6 9 24 65 100 45 23 7 17 46 36 9 4 4 3 4 4 3 2 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 72 d 1H J 84 | 69 68 d 1H J 82 | 63 63 d 1H J 64 | 44 43 m 4H | 38 37 m 1H | 28 27 dt 1H J 57 70 | 25 25 s 3H | 15 14 dp 1H J 59 136 | 13 12 dp 1H J 59 136 | 9 9 s 8H | 9 8 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)NC(=O)N3C)cc1 | ir: 5 3 6 17 7 13 9 21 37 12 9 16 33 5 13 16 9 8 10 10 13 25 33 11 8 5 9 3 4 2 3 2 3 13 20 11 6 9 7 7 85 87 61 16 18 3 10 4 6 1 11 14 43 23 26 9 6 8 6 12 5 2 3 6 5 21 14 3 2 7 2 2 2 1 2 1 3 3 2 3 2 2 7 31 37 24 41 28 14 2 2 1 2 3 4 4 7 9 6 3 2 2 1 2 9 9 4 2 3 4 5 28 29 13 7 3 5 6 7 8 4 5 8 6 12 13 5 7 15 22 11 4 4 5 25 19 4 4 4 1 1 12 40 34 28 14 46 29 15 7 5 18 51 21 55 35 41 20 16 4 2 10 2 29 15 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 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 1 1 1 1 2 2 2 5 14 23 22 48 28 5 3 3 3 2 1 2 1 1 1 1 3 2 2 2 2 2 4 4 8 13 19 26 59 77 100 24 4 1 4 2 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 86 86 d 1H J 22 | 85 84 t 1H J 57 | 81 80 dd 1H J 22 79 | 78 77 d 1H J 79 | 73 72 dp 2H J 10 80 | 70 70 s 1H | 69 68 m 2H | 45 44 dt 2H J 9 57 | 38 38 s 3H | 35 35 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1CCC(=O)NCCOc1ccc(Cl)cc1 | ir: 1 1 2 2 2 3 5 2 2 4 8 2 1 1 1 2 2 2 3 1 1 2 2 2 4 4 6 10 5 5 1 1 5 6 7 6 10 5 8 3 3 4 5 12 4 3 2 1 2 3 1 1 4 11 22 16 5 2 2 2 2 1 1 2 2 3 2 2 4 8 2 1 1 1 1 2 2 1 1 1 1 0 2 4 1 8 2 1 1 3 3 2 2 3 1 2 2 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 2 5 3 3 2 5 2 4 1 4 6 10 6 4 11 3 2 1 1 1 1 1 1 1 1 9 3 1 2 4 8 13 12 93 44 54 13 12 2 5 14 1 1 3 1 0 1 3 1 2 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 4 4 2 2 1 1 2 2 3 8 18 7 17 100 24 18 7 3 3 4 1 1 1 1 1 1 1 1 1 0 1 2 1 2 14 13 13 4 11 8 10 3 5 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 3H | 73 72 td 1H J 17 74 | 72 71 ddt 1H J 8 17 75 | 70 70 td 1H J 10 74 | 69 69 m 2H | 69 68 dd 1H J 10 74 | 42 41 t 2H J 44 | 38 38 s 2H | 36 35 q 2H J 45 | 29 28 td 2H J 9 85 | 25 24 t 2H J 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCC(=O)O)c(C(=O)O)c1 | ir: 4 2 2 3 5 4 5 4 7 5 13 11 11 11 13 17 17 11 7 79 43 100 32 52 2 7 10 6 5 3 3 1 1 3 2 2 2 3 2 2 2 3 2 2 4 6 3 3 4 4 2 2 3 6 11 8 4 3 2 3 2 2 2 3 5 5 6 8 8 2 3 2 5 4 5 11 19 18 37 37 14 4 9 6 7 7 6 5 4 5 3 3 3 7 3 2 3 5 3 2 1 2 2 2 2 2 7 3 3 2 3 3 7 8 11 7 6 9 5 4 5 4 2 2 2 2 4 3 3 2 2 2 2 2 3 4 3 3 3 4 4 5 37 33 17 13 41 26 6 6 10 5 2 2 2 3 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 4 3 2 2 2 2 2 2 3 4 7 4 11 17 15 4 3 3 2 2 2 5 10 85 55 0 3 3 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 73 73 d 1H J 24 | 72 71 m 2H | 38 38 s 3H | 31 30 td 2H J 8 91 | 27 26 t 2H J 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cccc(Oc2ccc(CN3CCCC3)cc2)n1 | ir: 2 4 1 2 2 3 9 5 15 13 6 5 7 6 7 9 11 4 5 4 2 6 3 4 3 6 3 3 3 3 2 3 13 9 3 5 4 4 2 3 3 2 1 2 5 13 44 44 13 13 7 6 5 7 8 6 24 7 3 3 2 2 2 3 8 15 6 3 1 1 2 5 2 5 4 3 4 2 20 6 12 6 4 2 2 2 4 11 4 1 1 2 6 8 1 1 1 10 2 1 0 1 1 1 1 3 7 4 2 2 2 2 1 1 1 0 1 1 2 2 0 2 1 1 3 9 2 2 4 6 13 8 2 2 3 3 4 17 14 6 2 2 2 3 11 17 21 39 100 29 15 13 8 3 3 11 25 40 14 7 2 3 2 1 1 0 1 0 0 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 3 2 0 0 1 1 1 1 4 7 3 39 80 57 5 4 3 1 2 2 2 1 1 1 1 1 1 1 2 2 15 9 2 1 1 1 0 1 0 1 2 6 53 59 8 3 2 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 t 1H J 77 | 72 72 dt 2H J 9 88 | 70 69 m 2H | 63 62 s 2H | 62 61 dd 1H J 12 80 | 59 59 dd 1H J 12 76 | 36 35 t 2H J 9 | 28 28 dd 2H J 18 61 | 28 28 s 2H | 19 18 p 4H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCNC2CCCC2)cc1 | ir: 1 1 1 0 0 1 1 2 0 1 3 1 1 3 2 1 3 1 2 2 2 3 4 0 1 1 1 0 0 1 2 2 2 4 6 1 3 3 8 7 7 15 35 7 9 10 10 10 5 2 2 4 3 27 13 27 6 3 3 4 5 5 4 14 3 2 2 2 3 6 4 3 2 2 2 8 7 6 2 2 1 0 0 0 0 1 1 4 3 1 1 1 1 1 1 1 1 7 7 4 1 1 0 1 2 9 16 9 11 9 12 8 10 5 3 8 7 14 1 4 4 4 3 3 4 4 6 2 4 2 2 2 3 3 8 16 24 4 1 1 0 1 1 0 1 1 2 2 14 7 6 3 5 4 2 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 2 1 1 2 5 2 4 8 5 25 13 24 8 4 3 1 1 1 2 1 2 1 0 0 2 0 1 5 19 100 26 20 5 3 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; 1HNMR: 70 70 dq 2H J 9 86 | 69 68 m 2H | 38 38 s 2H | 29 27 m 5H | 27 26 dt 1H J 47 60 | 18 17 m 2H | 18 16 m 2H | 16 15 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(COc2cccc(OCCc3ccccn3)c2)c1OCC#N | ir: 6 3 2 7 5 3 0 1 3 2 3 2 2 2 1 2 2 4 5 2 2 4 2 2 6 6 4 4 2 4 3 2 5 2 1 4 6 18 21 16 8 1 3 9 19 15 21 79 10 3 2 2 2 7 19 8 4 4 8 11 2 1 4 10 10 6 11 45 16 22 22 13 20 23 2 1 1 3 4 3 2 11 5 1 1 1 1 1 1 5 2 2 5 3 3 2 3 3 6 3 3 1 1 3 1 1 2 1 3 8 3 3 1 4 4 2 1 1 2 1 1 2 5 2 5 3 1 1 1 5 8 6 6 4 6 12 22 26 17 9 34 12 10 1 1 1 2 5 3 3 2 3 8 10 9 21 28 29 8 3 8 7 1 1 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 5 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 1 4 1 3 3 3 2 4 2 2 6 8 7 15 19 100 65 9 10 3 2 1 2 2 1 2 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 85 85 dd 1H J 17 41 | 77 77 td 1H J 16 74 | 72 71 m 4H | 71 70 m 1H | 70 70 t 1H J 78 | 67 67 ddd 1H J 12 22 80 | 67 66 ddd 1H J 12 22 80 | 65 64 t 1H J 22 | 51 50 d 2H J 10 | 49 48 s 2H | 44 44 t 2H J 59 | 33 33 td 2H J 9 59 | 22 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CSCCOCc1ccccc1)c1ccc(F)cc1F | ir: 1 1 1 2 4 4 4 1 0 3 4 8 2 5 2 2 3 6 3 0 2 10 12 6 6 2 1 2 3 8 15 5 4 1 4 6 3 4 28 48 98 18 8 3 3 8 3 3 5 6 4 3 5 6 7 10 4 3 6 5 2 2 3 2 2 19 53 26 14 5 7 4 3 1 1 1 1 3 3 2 1 1 1 1 1 1 5 4 6 7 7 3 2 2 1 1 3 7 3 4 8 4 4 4 7 3 2 3 4 4 2 7 3 1 3 3 5 6 13 4 10 20 15 4 4 7 29 13 7 4 2 2 2 3 7 18 9 3 3 9 9 4 12 34 13 4 4 9 3 3 34 25 19 18 4 2 2 1 1 2 5 45 9 1 1 1 0 0 0 0 0 1 0 0 1 1 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 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 2 1 4 3 4 4 3 1 2 1 3 5 5 12 30 32 68 56 100 42 12 5 3 4 2 2 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 78 dt 1H J 50 83 | 74 73 m 5H | 71 70 ddd 1H J 27 83 102 | 70 69 td 1H J 27 121 | 45 45 t 2H J 8 | 41 41 s 2H | 37 36 t 2H J 47 | 30 29 t 2H J 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1nc2c(c(N3CCOCC3)n1)OC(C1CC1)CO2 | ir: 3 2 3 2 1 2 3 1 1 2 3 3 1 2 3 2 7 4 22 1 3 2 3 2 1 2 3 6 5 2 3 6 2 2 3 2 6 4 5 2 4 33 9 6 3 2 3 1 2 4 2 1 2 3 2 1 3 3 5 1 2 6 2 1 5 3 2 9 2 9 5 1 5 8 2 2 8 1 2 2 2 3 15 7 4 5 5 6 2 1 2 2 5 3 7 3 6 3 2 3 4 7 2 3 3 2 1 2 2 2 5 11 0 22 1 2 4 2 0 3 4 14 0 4 4 3 1 2 3 2 1 2 3 1 2 5 3 1 2 3 3 17 2 2 3 3 3 5 4 0 2 29 100 10 3 0 1 3 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 1 1 2 3 2 2 3 2 2 2 6 4 3 8 8 7 5 2 2 5 6 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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; 1HNMR: 46 45 dd 1H J 31 130 | 45 44 dt 1H J 31 64 | 44 43 dd 1H J 31 130 | 39 38 m 4H | 37 36 m 4H | 20 19 m 1H | 7 7 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2nc(/C=C3/C(=O)N4C(C(=O)O)=CS[C@H]34)nn2c2c1CCCC2 | ir: 2 5 5 3 2 3 3 5 2 2 7 1 3 3 5 4 3 4 8 30 3 4 2 1 1 2 0 0 1 4 2 1 1 2 2 3 5 3 4 2 3 4 4 17 21 34 11 22 35 7 6 10 11 2 3 2 6 1 1 1 1 0 3 5 0 1 3 5 17 10 3 18 11 6 10 11 22 5 2 2 2 4 6 27 22 9 11 23 4 2 3 3 10 2 2 2 3 5 7 2 1 3 2 2 3 2 1 3 9 9 14 17 13 19 16 29 44 26 9 55 29 28 8 4 13 7 9 4 2 3 4 2 1 5 12 17 9 12 21 43 3 18 62 11 5 3 2 7 4 1 1 0 1 1 1 0 0 1 1 0 0 3 12 2 1 0 5 1 1 1 4 1 0 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 1 0 1 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 1 0 1 0 1 1 1 1 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 1 0 1 0 1 0 1 1 0 0 0 1 1 2 2 2 1 1 1 1 2 2 1 1 1 2 2 2 2 3 7 4 7 11 19 10 5 11 7 8 16 17 35 99 46 60 100 26 7 3 2 2 2 7 42 63 6 3 1 1 1 1 0 1 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 76 76 d 1H J 18 | 66 66 d 1H J 18 | 54 53 t 1H J 17 | 29 28 td 2H J 13 56 | 25 25 m 2H | 25 24 s 3H | 19 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(S(=O)(=O)c2cccc(OC)c2)n(-c2cccnc2F)n1 | ir: 1 3 11 5 6 7 4 17 10 12 12 3 5 6 9 2 4 4 12 4 6 19 18 6 5 9 5 3 2 3 3 15 6 7 2 2 33 4 3 15 1 3 2 1 1 1 2 25 2 3 3 1 1 2 1 1 1 3 3 5 2 5 13 24 12 6 6 6 4 9 2 7 26 11 22 9 9 5 3 1 3 3 1 18 13 68 11 9 8 2 2 2 4 15 2 1 1 1 3 4 3 1 1 1 1 1 0 1 2 20 11 2 12 4 4 4 3 2 1 1 4 4 2 2 6 7 33 11 36 100 39 10 5 2 1 2 1 0 3 16 4 4 4 2 1 3 23 34 2 1 1 1 7 1 12 6 2 15 8 5 3 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 1 1 1 1 1 1 0 2 6 8 5 14 51 26 15 12 2 3 2 2 1 1 1 0 0 0 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: 84 84 ddd 1H J 21 37 48 | 82 81 ddd 1H J 20 34 82 | 78 78 ddd 1H J 11 21 82 | 75 74 m 2H | 74 74 t 1H J 21 | 72 72 s 1H | 70 69 ddd 1H J 12 21 79 | 44 44 q 2H J 64 | 38 38 s 2H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CSc1nc(Cl)cc(Cl)n1)NCCO | ir: 7 7 6 6 7 7 6 7 8 7 6 7 7 7 5 6 7 6 6 6 6 6 5 6 6 6 6 8 8 6 10 8 11 24 16 24 23 11 8 7 6 7 13 9 7 7 6 8 14 10 8 7 9 5 6 6 5 5 5 6 5 6 7 7 17 9 8 8 6 5 6 6 5 5 6 6 5 5 6 5 6 5 6 8 8 10 9 13 13 21 12 11 9 10 9 8 7 6 6 6 5 5 5 5 5 15 6 5 5 5 6 6 6 7 6 6 5 6 6 7 9 7 7 8 7 7 7 6 5 6 5 5 6 5 5 6 7 0 100 3 25 7 9 9 15 30 14 8 9 6 6 5 6 6 26 8 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 6 6 6 5 5 7 10 6 5 6 6 5 6 7 21 6 7 14 6 6 6 8 9 8 12 19 10 8 7 7 6 5 6 6 6 6 6 7 6 9 15 16 13 17 6 7 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 71 71 s 1H | 69 69 t 1H J 52 | 46 46 t 1H J 57 | 39 39 s 2H | 37 37 dt 2H J 49 58 | 34 33 q 2H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN1CCCc2ccc(OC(=O)Nc3ccccc3C)cc21 | ir: 26 33 4 4 7 20 17 18 15 9 7 4 5 8 4 9 4 2 3 5 2 1 1 3 3 5 6 11 24 17 37 25 10 6 33 16 8 12 14 6 18 66 44 23 7 5 3 2 5 7 6 10 7 3 19 26 26 13 13 7 5 5 12 9 14 20 34 25 8 10 6 14 13 33 20 23 12 4 10 5 4 2 3 21 4 10 4 6 6 8 5 6 12 17 60 15 6 6 8 7 10 14 6 5 4 2 2 2 3 1 3 13 7 4 3 6 3 6 9 8 3 8 2 1 2 3 4 1 4 2 5 5 3 4 4 4 13 41 86 19 4 9 5 4 9 8 30 85 40 33 29 97 47 16 9 11 12 1 3 13 14 4 3 25 23 8 4 2 1 1 1 1 1 2 2 2 10 10 2 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 2 1 2 2 4 3 2 1 4 3 2 4 10 18 9 28 81 100 36 9 4 5 4 3 1 1 2 2 1 2 1 1 8 11 3 3 6 5 10 18 62 88 26 6 5 2 4 3 3 1 1 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 1H | 75 74 m 2H | 73 72 m 2H | 68 68 d 2H J 12 | 65 65 t 1H J 13 | 43 43 d 2H J 24 | 35 35 m 2H | 33 32 t 1H J 26 | 29 28 td 2H J 17 70 | 23 23 d 3H J 7 | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(C#N)ccc1F | ir: 0 8 12 9 7 12 13 6 1 8 11 8 6 8 11 6 4 9 11 6 9 17 23 15 15 15 30 7 5 13 16 7 9 14 20 13 19 19 20 15 17 18 14 11 13 14 10 6 7 11 7 5 13 16 18 88 32 16 11 4 6 12 8 3 20 26 25 51 45 26 15 5 12 13 7 5 8 10 6 4 10 18 20 12 9 10 31 13 15 20 9 9 20 10 2 5 11 10 7 8 14 14 6 9 11 9 6 7 13 11 3 11 21 25 14 16 21 12 10 22 12 12 10 12 13 17 7 11 17 8 3 14 15 7 6 11 15 12 12 12 11 14 27 31 28 15 33 42 28 32 24 14 13 18 9 10 7 2 6 19 23 2 6 9 6 0 5 10 6 0 5 10 5 1 6 10 5 2 6 10 5 2 22 10 4 1 6 9 4 2 7 8 3 2 7 8 3 3 7 8 3 3 8 7 3 3 8 7 2 4 8 6 2 4 8 6 2 4 9 6 1 5 9 6 1 5 9 5 1 5 9 5 1 6 9 5 1 6 9 5 2 6 8 4 2 6 8 4 3 7 8 4 3 7 8 3 4 8 7 3 4 8 7 3 4 8 7 3 5 9 8 3 6 16 14 11 13 11 7 3 9 13 11 27 25 28 41 99 100 24 14 5 13 12 6 4 7 8 5 3 7 8 4 2 7 8 4 3 7 7 4 4 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 8 5 2 5 9 5 2 5 8 5 2 6 8 4 2 6 8 4 3 6 7 4 3 6 7 4 3 7 7 3 3 7 7 3 4 7 6 3 4 7 6 3 4 7 6 3 4 8 6 2 5 8 6 2 5 8 5 2 5 8; 1HNMR: 78 77 dd 1H J 21 32 | 75 75 ddd 1H J 22 36 86 | 73 72 m 1H | 70 69 ddt 1H J 9 18 92 | 69 68 dt 1H J 8 17 | 68 67 d 1H J 90 | 50 50 t 2H J 8 | 43 42 m 4H | 25 24 t 2H J 68 | 17 16 dtd 2H J 68 77 146 | 10 9 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Oc1ccccc1)C(C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1 | ir: 6 3 2 9 7 2 1 1 2 1 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 2 1 2 2 3 2 14 9 8 4 6 5 4 16 11 2 2 3 1 1 1 0 0 1 1 0 1 1 1 0 1 1 2 0 1 1 2 0 1 1 4 3 1 1 2 1 1 1 1 1 3 3 1 0 1 1 1 0 1 1 7 3 2 3 1 1 1 1 2 2 6 3 1 1 1 1 0 0 1 1 1 1 2 1 0 0 1 0 0 1 1 2 1 2 3 1 0 10 5 2 3 3 1 2 1 5 6 25 2 1 1 1 1 3 25 28 23 11 6 1 2 4 1 4 11 2 1 0 1 1 1 4 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 3 2 4 2 3 2 8 16 100 16 10 5 2 1 1 1 1 1 1 1 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 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 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 tt 1H J 14 74 | 74 73 m 6H | 72 72 m 1H | 71 71 m 2H | 48 47 d 1H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(C)CN(Cc2ccccc2)C(=O)C(=C2SC=CS2)C1=O | ir: 3 3 3 3 5 5 5 8 11 4 6 12 4 3 4 3 2 4 4 4 3 6 7 6 4 4 2 2 4 3 4 7 13 21 32 8 6 10 5 7 30 4 4 2 3 3 2 2 2 4 4 5 13 17 14 5 3 2 2 2 2 3 3 3 4 2 3 2 5 4 3 2 3 3 4 3 5 6 11 3 2 2 3 7 6 4 2 3 3 22 3 3 4 4 4 4 3 9 4 3 4 3 3 3 3 3 4 6 2 3 3 4 4 7 5 5 10 4 4 3 8 9 4 11 4 4 2 6 33 8 14 4 3 4 4 36 4 3 21 2 4 4 11 47 34 47 0 9 73 13 2 11 100 70 5 0 2 4 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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 3 3 2 2 2 3 3 2 2 2 2 2 5 5 14 6 13 42 32 6 13 1 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 74 72 m 6H | 66 65 s 2H | 46 46 dt 1H J 8 127 | 45 44 dt 1H J 8 127 | 43 43 d 1H J 126 | 42 41 m 2H | 39 38 d 1H J 128 | 13 13 s 2H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1(c2ccc(-c3c(-c4ccccc4)oc4cc(F)c(F)cc4c3=O)cc2)CCC1 | ir: 1 3 2 2 1 1 2 1 1 1 3 3 2 1 2 11 2 7 3 2 5 2 1 1 1 1 1 1 2 5 8 4 4 2 17 2 2 13 7 19 4 1 6 8 4 6 16 20 5 9 4 6 27 10 4 3 38 2 9 9 2 1 1 3 4 4 16 26 42 20 9 41 6 7 5 4 3 9 2 1 1 3 1 1 6 19 2 2 1 2 1 2 2 1 1 3 11 2 10 7 1 2 2 16 2 1 1 1 2 3 18 5 0 1 6 3 9 49 10 2 4 1 2 2 2 6 3 1 6 5 5 20 44 39 38 5 6 15 1 1 2 2 9 14 8 3 1 2 5 3 32 2 87 0 1 2 12 3 1 2 1 15 13 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 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 0 1 1 1 1 1 1 1 2 4 1 2 3 3 6 16 21 100 57 15 3 3 3 2 2 2 2 2 2 1 2 4 8 6 3 1 3 2 2 26 3 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 79 79 m 3H | 77 76 m 2H | 75 74 m 3H | 74 73 m 2H | 71 70 dd 1H J 43 121 | 28 27 s 2H | 23 22 dt 2H J 72 138 | 20 19 dt 2H J 73 137 | 18 17 pd 2H J 16 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Cl)c23)C1 | ir: 8 7 7 12 14 19 9 6 7 13 6 39 11 9 2 5 6 22 23 16 6 2 4 10 10 3 2 4 5 3 4 5 4 2 2 5 6 3 12 34 70 18 14 7 7 4 4 6 3 2 3 4 17 0 3 5 3 1 3 8 5 4 10 6 3 2 4 4 4 3 6 6 3 2 4 5 3 2 3 4 3 3 3 3 2 2 3 5 5 6 25 15 37 36 12 9 4 4 6 5 5 5 8 4 2 4 4 4 5 9 17 53 6 7 11 9 4 7 16 20 9 33 54 26 11 6 7 11 17 16 24 21 10 5 5 4 6 10 11 6 4 4 5 3 3 5 4 7 18 14 55 100 32 3 5 8 7 4 3 2 2 3 3 2 2 3 3 2 3 4 3 1 3 4 3 1 3 4 3 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 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 3 3 2 2 4 3 3 3 4 4 4 5 6 4 3 4 6 8 3 4 6 4 8 6 22 21 7 6 6 4 3 3 4 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2; 1HNMR: 89 88 s 1H | 46 46 s 2H | 37 37 t 2H J 45 | 32 31 m 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCc2c(Oc3ccc4ncc(C(=O)O)cc4c3)ccnc2N1 | ir: 1 1 1 0 1 4 3 2 1 1 2 2 6 4 2 5 4 4 4 0 12 6 21 7 1 5 4 2 4 3 9 13 6 2 5 6 26 15 5 1 2 0 1 1 3 3 6 5 1 0 1 1 0 1 1 13 8 15 1 1 6 3 5 3 1 2 1 0 0 0 1 3 9 6 2 1 3 7 24 3 1 16 3 1 4 1 1 1 1 1 1 1 4 4 2 2 1 1 2 7 1 1 0 0 2 1 0 1 7 2 0 0 1 4 3 2 2 1 2 4 1 1 1 1 3 5 2 0 1 0 0 2 8 1 0 0 1 0 0 1 1 1 1 0 14 1 0 16 3 11 21 12 6 0 2 2 15 18 10 11 3 0 0 1 1 0 0 3 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 1 0 0 0 1 1 1 1 1 1 0 0 1 1 5 6 3 4 16 23 2 1 1 1 1 1 3 22 100 24 6 1 0 1 0 0 0 1 1 2 3 1 6 13 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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: 95 95 s 1H | 92 92 d 1H J 16 | 86 86 t 1H J 19 | 81 81 m 2H | 73 73 t 1H J 22 | 73 72 dd 1H J 24 82 | 68 67 d 1H J 53 | 32 32 dd 2H J 74 82 | 28 27 dd 2H J 73 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1ccc(Nc2c(C(=O)OC)cn3ccnc3c2F)c(F)c1 | ir: 6 5 6 10 24 19 6 2 5 4 5 11 8 6 3 3 5 4 2 5 1 2 1 2 3 4 2 3 2 2 1 12 16 4 2 14 12 19 7 3 5 7 3 1 4 4 6 21 4 7 8 2 4 9 14 57 37 9 3 1 3 6 5 12 8 18 20 37 18 23 28 40 52 23 8 5 3 5 3 5 1 0 3 3 2 4 1 4 0 4 7 5 8 19 3 3 4 51 8 3 13 4 5 4 11 62 22 9 27 51 22 6 1 2 2 1 2 4 10 25 12 4 7 4 2 2 26 16 24 7 2 8 6 14 8 1 55 2 5 1 3 8 5 5 8 16 4 4 7 9 38 70 34 3 3 4 2 1 1 3 5 1 1 1 1 1 1 1 2 15 9 1 0 1 1 1 18 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 1 2 4 2 1 1 1 2 2 2 2 3 15 5 15 28 53 27 24 100 68 54 83 19 20 10 4 3 2 2 1 2 1 1 1 1 3 2 1 3 6 4 3 19 44 49 6 6 7 2 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 t 1H J 40 | 94 94 s 1H | 79 78 m 2H | 73 73 dd 1H J 23 100 | 72 71 m 2H | 68 67 dd 1H J 108 163 | 58 57 dd 1H J 26 109 | 55 54 dd 1H J 27 163 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)O[C@H]1CCN(CCc2ccc(N3CCCC3)cc2)C1 | ir: 3 3 3 3 4 12 18 9 5 3 4 7 3 3 2 3 2 4 4 3 3 2 7 2 3 2 2 2 2 2 2 2 2 3 5 4 3 3 2 2 2 3 4 4 8 5 5 4 3 6 4 6 4 10 6 21 9 0 6 7 9 4 4 3 3 4 2 7 4 4 6 44 6 5 14 8 11 5 3 9 9 4 4 3 4 4 4 5 100 13 5 5 9 3 4 8 4 6 3 7 5 9 27 9 9 7 9 4 4 3 3 3 3 6 3 3 3 3 4 6 4 5 10 5 3 4 4 3 2 3 2 2 3 3 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 18 6 4 12 5 3 2 2 2 2 2 2 2 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 3 2 3 4 4 3 4 3 4 2 7 14 17 12 13 41 8 7 4 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 70 69 dt 2H J 8 85 | 67 67 m 2H | 52 51 m 1H | 34 34 td 4H J 19 36 | 31 30 m 1H | 30 29 ddd 1H J 51 71 121 | 29 29 s 2H | 28 27 m 5H | 26 25 dddd 1H J 18 50 68 119 | 22 21 p 4H J 20 | 21 20 dddd 1H J 33 51 72 121 | 19 18 ddt 1H J 52 72 122 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 | ir: 1 4 2 1 0 1 2 2 1 2 1 1 2 3 1 2 1 1 16 6 1 1 1 1 0 1 1 2 1 2 1 2 10 2 2 1 1 1 1 12 28 57 9 3 5 1 1 0 2 1 3 0 1 3 6 6 8 10 3 2 2 3 1 2 1 3 1 8 2 6 5 4 2 3 1 2 2 2 2 2 2 17 2 2 1 3 10 19 23 34 59 20 8 9 10 8 10 3 6 33 3 3 2 2 4 1 1 1 3 5 6 13 20 3 4 2 2 2 2 19 8 2 5 8 31 4 6 3 3 1 0 1 2 1 1 19 2 1 0 5 3 0 2 8 41 6 1 4 5 4 26 9 17 6 2 3 36 5 1 0 1 6 1 0 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 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 2 2 4 3 5 4 4 7 4 8 16 16 100 7 22 10 7 6 3 27 81 24 15 4 1 3 2 1 1 2 2 2 1 2 2 1 3 3 1 1 1 1 1 1 2 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 s 1H | 76 75 m 2H | 75 74 m 2H | 74 73 ddt 1H J 15 70 80 | 73 72 s 1H | 38 37 ddd 2H J 62 88 134 | 35 35 dd 2H J 48 57 | 34 33 ddd 2H J 61 90 135 | 25 24 t 1H J 57 | 22 21 ddt 2H J 59 90 122 | 19 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cccc2c(Cl)cccc12)C(Br)C1CC1 | ir: 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 2 1 1 0 0 0 1 1 0 0 0 0 1 1 4 6 0 0 0 1 1 2 1 1 4 2 1 3 1 4 100 8 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 1 0 0 0 0 0 0 1 2 1 1 1 2 2 2 1 0 0 0 1 1 4 1 2 1 1 1 1 1 1 1 3 1 1 2 1 1 1 1 0 1 1 0 2 8 0 1 1 1 0 0 0 0 0 0 0 1 3 0 0 1 0 0 0 1 8 6 4 14 3 10 7 2 1 0 0 2 1 1 2 4 2 1 1 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 2 5 9 6 2 1 4 6 7 31 3 4 7 1 2 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; 1HNMR: 82 82 m 2H | 80 79 m 1H | 76 75 t 1H J 80 | 75 74 m 2H | 48 48 d 1H J 62 | 23 22 dp 1H J 52 60 | 11 10 m 2H | 8 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(OCCOC2CCCCO2)cc1 | ir: 5 6 3 2 3 4 5 2 4 4 5 4 4 4 3 13 8 9 6 7 12 100 10 9 5 2 4 2 0 53 9 13 7 2 8 3 3 5 4 3 2 2 2 2 2 1 2 4 5 2 2 5 7 8 12 15 3 2 2 3 10 4 3 3 2 2 3 2 2 2 3 3 5 2 3 4 6 8 16 17 3 1 2 3 2 4 9 15 2 4 3 2 1 2 3 3 3 4 6 3 2 1 2 2 1 1 2 2 2 3 3 2 6 3 6 4 10 3 3 10 20 11 5 6 5 2 3 6 6 2 3 3 2 1 1 1 2 1 2 3 2 2 6 17 22 59 6 8 15 25 10 2 4 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 3 2 2 2 5 3 5 4 7 22 6 7 39 5 2 2 2 1 1 1 2 54 68 6 3 2 1 1 2 1 1 2 2 1 2 4 16 65 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 93 92 s 1H | 72 71 m 2H | 69 68 m 2H | 65 64 d 1H J 81 | 52 51 m 1H | 47 47 t 1H J 34 | 42 40 m 2H | 40 39 dt 1H J 51 119 | 38 38 dt 1H J 52 119 | 38 37 m 1H | 36 35 m 1H | 18 16 m 2H | 16 15 m 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCCc1ccc(OCCC23CC4CC(CC(C4)C2)C3)cc1 | ir: 12 13 6 5 3 2 3 2 3 3 8 6 7 4 1 2 0 1 1 4 2 3 5 6 7 13 49 21 20 14 6 11 6 2 2 1 3 5 1 4 13 2 2 1 1 1 0 1 3 1 1 6 5 12 31 4 10 9 6 2 3 2 5 4 3 3 5 3 2 14 3 3 3 3 2 2 2 1 1 1 0 0 1 1 1 4 3 7 7 3 2 2 1 1 1 2 5 17 7 4 1 1 2 2 1 2 1 4 6 11 6 18 7 3 3 4 3 3 4 6 13 11 7 3 5 6 9 8 6 18 21 10 9 2 2 1 3 2 1 2 4 1 0 36 14 100 14 5 68 67 74 21 8 4 2 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 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 1 1 0 1 0 1 1 1 1 2 4 2 3 5 2 2 6 6 3 4 8 11 4 20 14 24 42 12 8 6 3 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 4 17 50 51 13 6 1 1 0 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 70 dt 2H J 9 85 | 68 68 m 2H | 52 51 t 1H J 49 | 40 40 t 2H J 53 | 32 32 q 2H J 52 | 28 28 tt 2H J 8 53 | 20 19 tt 3H J 50 58 | 18 18 t 2H J 53 | 16 15 m 13H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccccc1OS(N)(=O)=O | ir: 2 1 19 3 2 4 6 2 3 3 4 14 7 5 4 1 1 1 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 5 8 7 5 2 1 0 0 1 0 1 2 2 1 1 0 0 1 0 1 1 1 1 1 1 2 1 3 2 2 8 26 8 6 5 5 3 3 5 4 8 6 11 18 10 27 22 55 30 27 24 14 9 8 3 7 5 4 4 2 2 2 3 3 2 1 2 1 1 1 1 4 2 3 5 11 44 19 20 15 4 4 3 3 2 0 1 1 1 2 0 1 0 1 1 2 6 3 2 2 1 2 4 5 1 1 2 2 31 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 1 1 1 2 2 4 4 14 21 3 3 1 1 0 1 0 0 0 0 0 0 1 1 2 1 9 43 20 4 4 6 19 100 14 11 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 s 2H | 73 72 m 2H | 72 71 td 1H J 13 77 | 71 71 dd 1H J 13 82 | 32 31 pd 1H J 7 68 | 11 11 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1 | ir: 4 2 3 1 2 3 4 2 2 4 2 3 3 10 5 2 1 3 8 8 13 7 14 15 8 4 2 2 2 4 5 1 2 2 1 2 3 6 4 18 16 4 2 3 2 4 2 2 2 1 1 1 1 2 8 4 8 2 3 4 5 7 8 2 1 1 2 8 8 5 6 3 9 4 3 3 4 11 25 14 78 9 3 0 1 2 2 8 7 9 4 3 2 1 2 1 4 2 3 2 2 5 2 1 0 0 0 0 1 0 0 0 0 0 0 1 1 2 4 2 4 2 1 1 2 1 4 2 2 1 1 1 1 1 3 17 3 1 1 1 3 4 16 18 14 8 5 3 31 3 7 2 6 9 2 2 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 1 3 7 7 9 100 16 10 3 1 1 2 1 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 10H | 73 72 dt 2H J 9 80 | 72 72 m 2H | 52 51 dt 4H J 10 84 | 35 35 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C[C@@H](O)CBr | ir: 4 3 3 4 5 4 3 4 4 8 3 4 4 4 4 3 3 3 4 5 4 4 5 4 5 4 5 12 3 4 3 3 3 3 3 4 3 3 3 3 4 4 3 3 3 4 5 4 3 3 3 4 3 3 3 4 4 3 3 3 6 3 3 4 4 3 3 4 3 10 7 4 5 4 4 5 4 3 4 3 3 3 4 4 3 3 5 100 16 22 27 5 5 6 4 4 11 6 5 6 11 6 4 4 4 3 4 4 3 4 6 5 4 4 5 4 4 5 4 7 4 4 4 4 4 6 6 4 4 3 4 4 6 12 5 4 3 4 3 3 3 4 5 0 64 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 3 3 3 3 4 3 3 3 3 4 4 3 5 4 4 4 4 4 4 6 8 4 3 3 3 3 3 3 3 4 4 27 27 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 45 44 m 1H | 42 41 q 2H J 66 | 39 39 d 1H J 53 | 36 36 dd 1H J 41 113 | 34 34 dd 1H J 41 113 | 28 27 dd 1H J 70 174 | 25 25 dd 1H J 70 174 | 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. |
COc1ccc2c(n1)N(CCC(O)CO)C(=O)CC2 | ir: 4 4 7 6 9 12 5 10 15 6 9 6 4 6 6 2 2 3 6 3 4 4 5 4 2 2 2 2 3 2 3 2 1 3 5 4 11 14 5 10 5 3 2 2 2 3 1 1 1 2 2 1 4 25 17 6 3 2 2 1 3 3 2 1 3 3 4 1 1 2 5 3 5 2 4 2 2 1 3 1 2 2 2 3 7 12 21 19 9 11 5 14 19 8 7 5 6 9 3 2 2 1 1 2 2 2 1 3 4 2 5 7 4 3 4 2 2 2 1 2 3 2 5 4 2 2 2 2 2 2 2 5 2 1 1 2 2 5 14 1 3 1 1 1 1 1 1 1 100 2 2 4 16 24 2 1 1 4 57 4 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 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 2 1 1 4 5 2 2 2 1 1 2 2 4 6 8 6 2 10 5 4 4 3 13 6 13 97 39 2 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 72 dt 1H J 9 88 | 65 65 d 1H J 86 | 42 41 dt 1H J 99 139 | 40 39 s 3H | 39 39 m 1H | 38 37 m 2H | 37 37 d 1H J 57 | 35 35 ddd 1H J 50 58 117 | 30 30 m 3H | 27 26 dd 2H J 66 76 | 22 21 m 1H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc(Cc2cnc(Cl)c3ccccc23)cn1 | ir: 3 3 1 3 7 47 38 9 8 15 11 10 29 10 42 19 18 4 4 4 5 5 36 9 6 7 66 5 4 2 2 4 8 45 14 22 18 7 22 8 3 1 2 12 14 4 3 2 5 12 3 5 5 5 25 21 3 3 3 2 3 0 13 8 5 6 14 21 47 33 37 41 37 16 8 4 10 6 4 1 1 1 1 1 1 12 16 11 13 2 2 2 3 9 3 1 1 1 4 5 2 1 1 1 3 4 4 2 1 4 10 7 6 2 1 2 1 24 5 2 1 9 12 7 2 2 3 1 1 3 15 16 15 24 8 7 84 26 4 1 2 46 44 3 1 2 4 2 4 25 20 7 3 3 3 2 2 2 6 25 12 7 1 0 1 11 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 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 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 9 6 13 22 63 33 25 10 8 5 3 3 4 20 100 43 16 3 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 99 99 s 1H | 83 82 t 1H J 8 | 81 80 m 2H | 78 77 dt 1H J 9 19 | 76 76 m 1H | 75 74 td 1H J 12 76 | 74 73 ddt 1H J 8 18 82 | 64 64 d 1H J 82 | 42 42 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cccc(CCC(=O)Cl)c1 | ir: 5 14 17 13 2 4 5 3 5 5 3 7 4 7 18 3 4 2 4 2 3 3 5 2 1 1 1 1 1 3 2 1 2 2 1 1 1 2 1 3 1 2 1 2 1 3 3 12 3 2 1 2 1 0 1 0 1 1 0 1 1 1 1 1 1 2 1 5 4 3 1 1 1 1 1 2 1 1 1 1 2 3 4 5 2 2 1 1 1 3 9 5 1 1 1 1 0 0 1 1 1 0 0 0 0 1 0 1 1 1 2 1 2 3 1 2 1 1 0 1 2 2 1 1 1 0 0 0 1 1 1 1 1 2 1 3 1 11 7 4 2 2 0 1 1 1 1 1 1 1 5 14 16 34 18 7 53 27 7 2 2 2 13 11 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 1 1 1 2 2 0 1 1 1 1 2 5 5 5 3 21 5 3 1 1 1 0 0 1 0 1 0 0 0 0 0 0 1 3 16 3 1 0 0 0 1 0 1 1 2 29 100 53 1 0 2 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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; 1HNMR: 71 70 m 1H | 69 68 ddt 1H J 10 21 80 | 65 65 m 2H | 35 35 s 2H | 31 30 t 2H J 83 | 27 26 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1sc(CC)nc1C | ir: 13 20 16 17 22 32 50 21 48 30 19 11 16 9 28 22 28 17 19 28 24 18 3 6 10 13 9 5 6 2 2 5 5 2 4 4 7 1 4 5 4 2 5 6 6 7 6 7 9 6 11 9 9 2 7 7 6 1 4 7 10 3 6 5 6 2 6 9 10 9 12 9 15 10 15 16 8 4 6 6 2 7 24 18 52 13 17 46 16 8 13 15 6 4 9 5 1 6 8 5 1 3 8 3 2 4 10 27 52 42 29 31 87 38 47 43 44 40 59 64 84 14 20 21 18 22 10 9 4 22 14 13 26 5 8 3 4 6 13 15 47 61 27 24 31 80 62 77 100 28 14 3 3 6 4 2 3 5 4 0 2 5 3 0 2 5 3 1 3 5 2 0 3 6 3 0 3 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 4 4 2 1 4 4 1 1 4 4 1 1 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 2 1 3 5 2 0 3 4 2 0 3 4 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 1 1 4 4 1 2 4 4 3 3 6 7 11 12 15 9 8 6 10 15 8 12 15 13 4 20 56 36 17 27 11 11 4 5 6 5 17 7 5 3 1 4 4 2 1 3 4 2 2 3 4 2 1 4 4 2 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 43 42 q 2H J 64 | 30 29 q 2H J 67 | 26 25 s 2H | 14 13 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1C(=O)OCCOC(=O)N(C)CC(=O)O | ir: 7 18 16 25 23 24 51 21 32 45 36 37 30 32 27 46 43 47 100 52 87 51 71 36 33 16 17 8 4 9 5 4 3 2 11 5 2 4 4 4 6 35 56 4 10 8 5 7 4 4 4 6 3 5 3 2 2 4 2 1 4 3 10 2 2 4 3 3 6 4 11 4 5 17 22 22 24 59 45 26 30 7 13 20 15 26 13 2 5 7 8 11 4 11 5 7 6 7 8 6 8 6 5 3 2 1 1 3 2 4 21 10 3 8 9 6 9 11 34 18 26 40 39 24 19 6 8 10 3 11 6 4 14 15 16 6 29 9 10 12 11 27 30 41 59 45 30 24 10 11 48 29 6 2 1 2 1 0 1 2 2 5 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 1 0 1 2 1 1 1 2 5 2 2 3 5 6 5 5 2 1 5 3 5 7 24 8 11 72 21 11 4 3 2 2 3 19 25 69 44 10 2 2 2 1 1 1 1 0 1 0 0 0 0 1 1 0 1 0 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 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 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 78 m 1H | 74 72 m 4H | 46 45 td 2H J 9 54 | 45 44 td 2H J 9 53 | 39 39 s 2H | 30 29 s 3H | 25 25 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1c(F)cnc2c(F)cc(OC)nc12 | ir: 2 1 1 1 3 3 1 1 2 5 2 4 13 2 2 2 2 2 4 3 3 2 6 3 4 5 13 60 39 10 4 2 1 3 10 12 3 1 1 4 2 2 1 1 1 1 1 2 1 1 1 2 2 4 3 2 2 2 4 3 2 2 2 3 22 50 87 35 14 8 16 32 14 19 5 4 2 2 2 2 2 5 4 3 1 1 2 1 1 2 6 5 1 1 2 2 3 10 4 1 1 2 2 51 13 2 3 11 12 2 1 5 1 1 2 1 1 4 4 24 73 7 5 2 1 2 4 4 1 2 2 1 1 3 3 6 26 36 26 7 17 7 3 14 3 2 2 2 6 12 2 1 3 15 17 5 4 5 2 0 33 100 6 2 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 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 1 1 1 1 1 2 2 1 1 2 4 22 7 4 4 9 21 26 37 34 16 7 8 8 10 5 2 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 d 1H J 141 | 74 73 ddd 1H J 46 112 167 | 66 66 d 1H J 121 | 58 57 dd 1H J 20 167 | 57 56 dd 1H J 21 113 | 40 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(NC=O)C(Cl)(Cl)Cl | ir: 4 2 2 3 2 2 1 1 1 1 2 1 1 1 1 1 2 2 1 2 6 2 10 34 8 6 13 67 37 26 12 6 15 22 12 5 3 5 8 6 7 20 12 17 21 29 33 21 7 5 6 2 2 3 2 1 3 6 6 69 76 6 5 5 2 4 5 5 8 11 33 9 4 1 11 15 4 4 2 3 5 15 29 28 10 4 5 16 4 4 1 1 3 2 2 2 2 2 2 2 2 2 3 5 28 10 11 16 34 75 77 26 13 9 17 15 14 7 11 6 8 16 42 37 14 6 4 6 7 5 27 20 11 5 5 5 4 9 3 12 29 83 37 7 3 2 2 3 5 2 2 3 2 6 49 51 5 1 1 1 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 3 2 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 3 2 1 2 2 3 2 3 4 2 2 1 1 2 1 1 1 2 3 5 4 3 5 3 4 4 7 8 21 22 100 88 36 27 93 99 11 3 2 3 3 2 2 2 2 1 1 2 2 2 3 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 83 dd 1H J 18 68 | 65 64 dd 1H J 47 67 | 53 52 ddq 1H J 16 32 61 | 38 37 qd 1H J 25 43 | 25 25 dd 3H J 15 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CCc1c(Br)cc(Br)nc1-c1ccc(F)cc1F | ir: 6 3 3 2 2 2 5 6 6 12 10 2 2 3 5 2 2 6 17 5 12 2 3 3 1 5 15 2 3 2 2 2 1 2 3 2 3 10 10 2 2 21 22 2 3 6 5 4 2 1 2 3 5 10 4 48 2 2 8 6 2 3 4 4 1 6 97 69 5 5 2 0 2 3 1 0 2 3 1 1 2 2 1 1 4 5 3 2 3 2 8 7 3 4 3 14 7 4 5 2 2 1 6 18 20 6 4 3 5 3 2 4 4 29 16 4 2 15 7 9 8 11 6 38 12 6 20 15 28 26 14 10 5 3 9 19 5 2 5 9 10 3 4 9 76 31 45 12 7 6 2 5 7 2 5 100 2 1 2 3 9 8 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 4 4 4 5 3 6 3 2 3 3 3 3 5 16 19 13 24 92 53 11 4 2 3 3 2 1 2 3 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2; 1HNMR: 79 78 dt 1H J 50 84 | 73 73 s 1H | 72 70 m 2H | 35 35 t 2H J 80 | 28 28 t 2H J 81 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N)c2c1C(N1C(=O)c3ccccc3C1=O)CCC2=O | ir: 0 1 1 1 2 3 2 2 2 3 6 3 1 3 5 5 4 4 6 8 4 3 13 8 3 5 3 2 4 3 6 8 10 2 1 3 2 4 2 4 47 12 3 1 1 3 6 2 2 5 5 1 4 42 6 8 9 3 2 1 1 1 3 2 1 4 3 3 2 1 1 1 2 7 2 2 1 1 1 2 2 8 2 3 1 2 0 1 1 1 1 1 2 1 0 0 1 1 0 1 0 1 2 1 1 2 2 1 2 3 1 1 1 1 1 2 4 4 3 2 2 3 3 7 3 4 2 1 1 1 3 0 12 1 1 2 4 14 3 1 1 0 8 2 2 1 1 1 0 1 1 4 2 4 25 35 24 9 4 4 1 5 17 2 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 2 2 2 1 2 2 2 7 4 4 12 7 4 2 2 2 1 0 1 1 1 0 1 1 1 1 1 1 4 25 1 1 1 0 0 1 2 1 3 6 19 100 13 1 2 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 79 dd 2H J 31 50 | 77 77 dd 2H J 31 51 | 69 68 d 2H J 20 | 65 65 s 2H | 56 55 t 1H J 39 | 39 38 s 2H | 30 29 ddd 1H J 47 73 141 | 28 27 ddd 1H J 48 75 143 | 25 24 dddd 1H J 40 48 73 122 | 22 21 dddd 1H J 40 48 75 122 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2c(C)coc12 | ir: 9 6 2 3 3 5 4 5 11 6 10 7 16 16 14 28 11 5 3 2 1 1 1 12 2 1 4 5 4 3 5 5 29 16 7 6 5 15 10 28 26 14 8 51 67 10 6 6 4 11 54 60 32 27 21 13 37 5 6 5 3 1 2 10 6 1 7 16 5 3 2 2 2 6 3 3 2 2 3 1 3 4 2 10 10 3 3 4 3 3 2 1 1 1 1 1 6 27 3 3 2 6 1 11 66 2 2 2 2 2 4 53 16 4 7 13 5 13 13 8 11 19 20 9 4 3 3 9 11 4 10 14 4 2 4 5 28 4 2 2 1 7 2 1 2 3 6 23 18 10 2 12 15 14 2 3 5 1 59 100 17 51 20 54 4 4 2 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 1 1 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 1 1 2 3 2 1 1 1 2 1 1 1 1 2 2 2 22 18 6 20 55 18 3 11 2 2 3 2 1 1 0 0 1 1 1 2 3 2 2 4 19 11 7 22 23 14 70 70 26 21 12 4 4 4 2 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 95 d 1H J 37 | 75 74 m 3H | 73 73 m 1H | 43 42 q 2H J 71 | 36 35 s 3H | 23 23 s 3H | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(F)c3)cc1)nn2[C@@H]1CCCNC1 | ir: 4 3 2 1 3 4 1 1 3 2 2 2 4 2 3 2 3 3 1 2 4 7 7 3 2 2 2 1 2 1 1 2 1 1 1 2 2 4 31 54 20 3 9 15 6 8 6 2 2 3 2 2 3 5 7 15 31 16 3 2 3 4 3 1 1 1 10 5 7 8 1 3 3 3 1 1 1 1 0 0 1 1 1 0 1 2 1 2 1 0 1 1 1 2 1 2 4 3 5 5 1 1 0 1 1 1 0 1 1 7 5 5 3 1 0 5 2 3 4 2 3 1 0 1 1 4 4 2 2 4 2 1 1 1 0 1 1 3 9 2 3 1 1 1 2 3 2 6 3 14 23 4 18 12 100 12 6 46 44 12 7 2 1 13 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 2 3 1 2 2 4 13 14 8 9 2 1 2 1 1 2 0 1 0 0 1 1 1 1 3 21 22 19 3 1 1 0 1 1 0 1 1 48 71 4 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 s 1H | 78 77 m 2H | 71 70 m 2H | 70 69 s 2H | 67 66 tt 1H J 21 121 | 66 66 dd 1H J 11 21 | 66 66 dd 1H J 10 22 | 48 48 ddd 1H J 18 34 51 | 34 33 ddd 1H J 34 43 134 | 32 31 ddd 1H J 6 43 133 | 30 29 m 2H | 29 28 m 1H | 22 21 m 1H | 20 19 m 2H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCNc1nc(NCCC)nc(NCc2ccc(F)cc2)n1 | ir: 1 4 3 10 5 4 8 4 2 3 6 10 4 5 4 4 6 3 2 2 3 1 1 4 2 2 3 2 2 1 1 2 1 2 1 1 1 1 2 1 1 0 1 1 1 0 1 1 1 1 1 3 2 3 3 3 5 1 2 2 1 1 2 7 5 11 16 18 6 6 1 4 3 1 1 1 1 1 0 1 1 1 0 0 0 1 1 1 0 0 0 0 0 1 0 1 2 1 1 1 1 1 1 1 1 3 3 6 6 13 6 5 3 1 1 1 0 1 1 2 2 3 2 2 4 1 1 1 1 1 1 3 2 1 1 3 5 9 16 3 2 1 1 1 2 2 4 7 10 46 100 21 7 5 2 0 1 2 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 1 1 2 4 7 4 2 1 1 2 1 0 0 0 0 0 1 1 1 2 9 3 2 1 1 1 1 2 3 25 96 35 7 4 1 2 2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 ddt 2H J 9 34 77 | 72 71 m 2H | 66 65 t 1H J 52 | 62 61 t 1H J 32 | 54 53 t 1H J 46 | 48 48 dt 2H J 9 53 | 43 43 dd 2H J 25 32 | 36 35 td 2H J 46 62 | 24 23 t 1H J 25 | 18 17 qt 2H J 61 70 | 10 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nccc(Cl)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(C)C3=O | ir: 9 3 0 4 22 7 1 5 7 2 0 4 7 4 5 8 14 16 3 7 5 6 5 7 6 4 8 20 7 3 13 18 7 3 2 6 6 3 6 18 36 43 7 6 9 17 5 5 4 2 4 8 4 2 3 6 3 1 3 6 3 0 4 6 3 1 6 18 18 4 10 8 8 5 7 7 3 1 5 6 3 2 5 8 2 2 5 4 1 2 5 4 2 3 8 5 2 3 6 4 1 3 9 11 5 3 12 28 2 7 7 4 1 3 6 3 6 4 6 6 7 7 15 36 6 5 6 4 4 4 6 3 3 4 39 13 1 8 6 2 2 4 5 2 2 6 5 8 13 5 4 3 3 7 100 17 14 26 9 4 6 6 4 0 4 6 3 0 3 6 3 0 3 6 3 0 3 6 3 1 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 1 4 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 0 3 6 3 0 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 4 2 2 5 4 1 3 5 4 1 3 6 4 1 4 6 9 4 6 29 24 2 4 5 3 2 4 5 3 1 4 6 3 2 5 4 2 2 4 5 5 2 4 7 5 22 26 10 5 3 5 5 2 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1; 1HNMR: 82 82 s 1H | 82 81 d 1H J 35 | 81 81 s 1H | 73 73 d 1H J 35 | 40 40 s 3H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Br)cc(NC2CCSCC2)c1C | ir: 8 10 26 19 4 29 9 14 7 9 12 5 2 7 5 2 12 4 5 5 7 5 30 9 5 4 7 4 5 4 3 2 1 2 1 2 1 2 1 1 1 3 2 2 2 2 2 2 2 2 2 2 3 1 3 2 1 1 1 4 4 3 4 3 2 5 24 9 4 7 2 1 3 1 2 6 4 2 2 2 2 2 2 3 5 1 2 1 1 1 1 5 22 3 2 4 3 8 3 2 1 1 1 1 2 4 5 5 10 9 8 9 24 15 11 6 7 7 7 13 2 6 1 7 5 3 6 13 13 9 5 5 0 4 3 4 12 41 17 3 1 3 17 7 6 18 12 43 100 4 4 29 6 4 1 3 2 4 6 7 3 1 3 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 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 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 2 1 2 2 4 2 2 2 2 3 5 4 27 12 7 13 37 23 5 2 2 1 1 2 2 1 1 1 1 1 1 2 1 2 3 4 7 3 14 19 2 64 34 27 3 5 5 5 1 2 2 1 2 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 78 d 1H J 22 | 70 70 d 1H J 20 | 49 48 d 1H J 75 | 39 39 s 2H | 36 35 dp 1H J 38 78 | 28 27 ddd 2H J 31 58 139 | 26 26 ddd 2H J 31 58 141 | 25 25 s 2H | 21 20 dddd 2H J 31 40 59 128 | 18 17 dddd 2H J 31 38 57 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccc2ncnc(Oc3ccc(NC(=O)Cc4ccccc4)cc3)c21 | ir: 2 1 1 4 2 3 2 2 2 3 22 11 11 6 5 18 12 3 7 5 2 2 2 2 3 5 9 5 7 8 24 24 29 18 22 30 28 7 26 65 55 30 32 10 15 9 8 2 13 6 5 3 6 13 12 0 44 50 4 3 3 2 2 1 2 2 4 2 4 16 10 15 8 10 2 2 4 4 3 1 2 2 1 2 5 12 2 6 8 18 9 13 3 2 3 5 23 6 3 9 7 71 7 14 26 4 2 2 4 2 1 2 8 5 1 3 5 5 9 16 5 2 1 2 4 3 5 3 5 21 5 3 3 2 4 42 4 1 5 4 4 9 39 17 5 6 8 10 20 24 21 37 36 19 25 57 35 40 4 7 3 1 3 5 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 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 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 3 4 2 2 2 2 3 4 6 9 13 17 22 100 76 23 9 14 8 8 3 2 4 4 2 1 2 3 2 1 3 3 2 2 4 8 40 37 12 6 3 2 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 92 92 s 1H | 83 83 s 1H | 76 75 m 2H | 74 74 m 1H | 73 72 m 8H | 64 64 d 1H J 49 | 39 38 s 3H | 37 37 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(SCCCCl)cc1 | ir: 1 1 3 2 1 1 2 2 4 2 2 4 9 11 8 3 0 1 2 1 1 2 3 14 12 2 1 1 1 1 2 1 2 2 3 1 4 4 4 4 2 2 3 4 2 9 7 4 2 3 3 12 12 64 42 100 28 6 11 7 8 5 11 28 8 5 6 2 27 19 3 4 2 1 1 3 2 2 3 2 1 3 13 9 2 5 11 13 2 2 2 1 1 2 1 2 2 3 3 6 7 23 21 13 5 4 5 6 2 5 6 4 4 2 9 6 12 14 15 9 2 5 6 5 4 3 3 7 3 2 2 2 1 1 1 1 1 1 2 1 1 1 2 3 15 36 96 43 11 12 10 21 19 3 3 3 1 2 2 1 2 8 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 5 6 6 7 4 6 4 4 3 8 9 36 21 16 36 22 51 24 8 8 7 3 2 4 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 m 2H | 69 68 m 2H | 38 38 s 2H | 37 36 t 2H J 30 | 30 30 t 2H J 52 | 21 20 tt 2H J 30 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cc(Cl)cs4)cc3=O)cc21 | ir: 6 7 1 2 5 3 3 4 4 4 4 6 9 2 1 6 4 5 2 4 5 2 4 13 5 2 8 3 6 2 1 3 4 3 3 7 6 1 11 5 12 22 13 4 3 6 4 3 2 2 3 11 58 0 10 72 29 35 6 8 2 0 4 10 6 10 19 97 100 49 4 1 11 19 10 15 2 4 3 3 1 1 5 5 3 8 22 17 12 14 5 8 7 5 5 12 6 2 5 3 1 8 3 2 0 1 4 6 2 7 5 7 1 10 7 3 1 3 4 11 3 3 10 6 3 4 4 5 9 3 3 1 0 3 3 3 1 3 25 7 15 36 3 2 4 4 5 18 45 23 49 16 6 41 12 33 27 14 3 3 2 5 13 2 6 15 3 1 1 3 1 0 1 3 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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 1 1 3 2 1 2 3 2 1 2 5 10 14 7 7 12 4 19 19 40 50 55 22 10 5 3 2 2 1 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 79 79 d 1H J 81 | 78 77 d 1H J 21 | 77 77 d 1H J 73 | 77 76 dd 1H J 21 74 | 73 73 d 1H J 16 | 70 70 dt 1H J 9 18 | 62 62 dd 1H J 13 81 | 59 59 d 1H J 13 | 53 53 d 2H J 7 | 38 38 s 2H | 32 31 p 1H J 53 | 12 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=NCCc2c1cccc2C(F)(F)F | ir: 10 31 5 2 1 1 5 2 1 1 1 1 2 2 1 1 1 3 1 1 2 2 1 1 1 2 3 14 3 1 1 1 1 1 1 1 3 9 14 0 1 2 1 1 4 15 8 8 24 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 6 3 3 3 5 16 4 1 0 1 1 1 1 2 2 1 1 1 1 1 1 2 1 4 3 18 3 1 2 13 8 19 100 33 5 5 3 0 1 2 1 1 1 2 3 3 5 7 2 12 71 7 3 2 2 5 3 5 2 2 3 4 9 8 4 1 2 2 1 2 4 3 1 7 6 3 5 34 15 6 1 2 22 4 1 1 1 1 0 1 1 5 3 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 3 4 2 2 3 2 2 4 8 9 8 9 67 39 6 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; 1HNMR: 75 75 dp 1H J 13 106 | 74 73 dd 1H J 13 71 | 73 72 dd 1H J 71 107 | 39 38 ddd 1H J 49 65 112 | 38 37 ddd 1H J 48 65 111 | 31 29 m 2H | 24 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CCNCC2CC2)c(C)c1 | ir: 3 3 3 4 6 6 3 4 4 5 6 3 6 6 3 4 4 5 21 12 3 2 2 2 2 2 2 2 2 2 2 7 3 4 15 6 4 3 4 10 19 9 4 4 6 12 79 4 7 5 11 13 9 39 21 14 38 0 5 6 8 6 6 2 11 15 23 17 13 8 34 61 59 20 7 3 3 2 3 3 2 3 3 4 7 11 12 6 4 3 4 5 11 12 25 12 10 17 10 13 4 5 6 3 1 2 8 5 7 38 87 90 17 56 16 12 16 5 6 8 12 19 3 6 7 10 7 5 12 15 18 21 27 13 4 3 4 3 2 2 3 3 4 10 17 6 21 8 10 11 13 10 10 27 3 3 2 2 2 2 3 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 3 3 3 3 4 5 3 4 5 6 11 12 7 15 20 32 100 34 11 22 7 5 6 3 3 3 4 3 2 3 4 5 4 7 16 37 68 38 7 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 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; 1HNMR: 70 69 m 3H | 41 41 p 1H J 50 | 29 28 m 2H | 28 28 tt 2H J 8 53 | 26 26 dd 2H J 39 50 | 23 22 s 2H | 22 22 d 3H J 7 | 11 10 pt 1H J 38 57 | 5 4 m 2H | 2 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1 | ir: 1 1 4 1 1 1 4 0 0 1 1 2 3 5 1 1 0 1 4 1 0 1 1 0 0 1 1 0 1 2 2 0 6 4 5 5 100 9 9 7 2 2 2 19 8 1 0 1 1 8 0 1 1 0 1 1 1 0 1 1 1 1 1 3 2 2 2 4 3 2 3 2 8 13 3 3 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 0 1 1 3 7 1 1 1 7 6 4 2 1 3 2 5 2 1 2 1 1 1 1 3 2 1 2 2 2 1 11 13 4 2 1 1 2 4 3 11 5 9 20 4 1 3 4 8 77 19 6 31 70 8 2 2 2 2 6 55 2 5 4 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 1 2 1 2 1 1 1 5 3 2 3 7 15 34 21 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 d 1H J 51 | 78 78 dd 1H J 15 79 | 76 75 dd 1H J 14 79 | 75 74 td 1H J 14 76 | 74 73 td 1H J 16 77 | 67 67 m 1H | 45 45 dt 1H J 29 57 | 42 42 dd 1H J 30 102 | 42 41 dd 1H J 48 132 | 40 39 dd 1H J 24 110 | 39 38 m 2H | 37 37 dd 1H J 23 110 | 29 29 dtt 1H J 24 48 57 | 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. |
O=C1NC(=O)C(Cc2ccc(OCC(O)c3ccc(F)cc3)cc2)S1 | ir: 2 3 2 3 2 2 2 4 5 4 6 5 4 7 12 11 7 2 3 1 1 1 4 1 1 3 1 1 1 3 1 2 3 1 8 3 3 3 3 0 3 8 5 0 9 36 40 38 19 10 4 5 13 13 35 24 12 6 10 15 2 1 1 2 1 2 1 2 8 20 4 3 2 2 1 1 2 1 2 1 1 4 2 6 31 41 20 27 15 8 4 2 1 2 3 6 3 8 9 3 1 1 7 42 8 3 1 1 1 1 1 2 1 7 4 4 1 2 4 3 3 3 4 2 2 3 6 4 5 2 2 1 1 1 1 1 1 1 2 1 1 6 12 5 1 1 4 21 31 8 2 3 5 5 4 1 2 51 76 11 4 0 1 2 2 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 1 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 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 1 1 2 3 2 2 2 3 1 4 5 5 6 20 100 21 13 4 0 4 6 4 23 52 3 2 2 1 1 1 1 1 4 1 1 1 1 3 30 29 3 1 3 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 71 70 m 2H | 70 69 dt 2H J 9 90 | 68 68 m 2H | 49 48 m 2H | 45 44 dd 1H J 49 125 | 42 41 dd 1H J 49 125 | 33 33 ddt 1H J 8 54 138 | 33 32 d 1H J 59 | 31 30 ddt 1H J 7 52 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1sc2ccccc2n1CCc1ccccc1 | ir: 1 6 7 4 2 4 9 4 4 4 5 6 3 8 5 6 6 9 5 3 2 4 4 2 2 4 4 3 2 7 6 7 3 5 5 2 3 4 3 42 7 34 11 5 11 8 8 2 3 6 3 1 2 7 3 0 2 6 3 0 3 6 2 1 4 6 3 1 8 5 5 4 5 6 5 3 5 5 2 2 4 5 2 2 4 5 2 2 5 24 3 3 4 4 2 2 4 5 5 3 4 3 1 3 5 3 1 4 17 8 3 5 6 7 12 6 6 3 1 12 6 3 1 3 5 3 2 3 4 2 2 4 4 6 4 6 23 2 1 5 5 2 32 34 18 16 25 6 19 3 20 5 5 1 2 4 3 2 5 6 7 1 2 4 3 1 2 4 3 1 3 5 2 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 5 2 3 5 3 1 3 5 4 3 6 17 13 100 24 14 7 2 4 4 3 2 4 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 78 78 m 1H | 76 75 m 1H | 74 73 m 2H | 73 73 m 2H | 73 72 m 1H | 72 71 ddt 2H J 9 16 78 | 43 42 t 2H J 56 | 31 30 tt 2H J 8 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(C2ON(S(=O)(=O)c3ccc(NC(C)=O)cc3)C(C)C=C2C)cc1 | ir: 3 5 8 4 2 3 7 6 7 4 5 3 1 37 9 4 5 3 4 12 11 13 4 7 7 3 4 5 5 6 13 4 10 10 13 14 5 6 4 3 4 3 4 3 5 7 6 6 9 9 4 8 5 9 19 16 100 11 13 6 9 8 6 8 5 3 10 10 10 7 22 4 5 8 6 5 5 11 5 3 4 6 9 2 57 22 14 6 9 5 7 6 18 17 12 16 18 11 9 16 9 3 3 4 13 3 2 3 3 3 4 5 7 5 5 5 4 8 3 11 6 6 6 6 6 11 9 5 6 5 6 3 3 4 3 3 2 2 3 3 3 5 6 7 3 27 23 10 24 52 51 36 11 8 5 5 4 10 3 4 3 0 36 3 3 2 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 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 5 3 3 2 3 3 2 3 3 6 3 3 6 16 13 12 30 51 9 5 6 4 4 4 4 3 3 3 3 2 3 3 2 2 3 3 4 5 7 6 11 27 7 7 5 3 3 3 3 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 2 2 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 77 m 2H | 77 77 m 2H | 73 72 m 2H | 69 68 m 2H | 57 57 m 1H | 56 56 dp 1H J 9 25 | 43 42 dtdd 1H J 9 48 64 73 | 41 40 q 2H J 66 | 22 21 s 2H | 18 18 q 3H J 14 | 15 14 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(CN(C)C(=O)c2ccc(Br)s2)c1 | ir: 10 17 9 12 14 17 27 11 11 8 9 10 12 8 9 11 12 9 8 10 10 8 8 9 10 8 8 10 12 10 11 11 10 10 8 11 10 9 9 15 37 88 28 18 12 22 62 14 10 13 11 11 10 14 10 12 10 10 9 10 13 14 32 25 16 12 13 13 22 21 12 11 11 9 9 12 10 9 12 9 14 9 11 10 8 12 10 10 10 19 29 10 10 14 11 9 8 9 10 16 10 9 10 9 8 8 8 12 47 9 11 9 6 9 15 10 8 10 12 11 9 12 16 12 12 48 30 18 13 11 12 10 18 19 36 22 10 11 11 12 15 20 13 9 9 23 36 43 16 0 100 14 16 17 11 26 19 12 9 8 10 13 16 9 9 11 9 7 9 10 9 7 9 10 8 8 9 10 9 7 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 7 8 9 9 7 8 9 8 7 9 9 8 7 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 9 10 9 8 9 10 11 10 10 10 10 8 10 12 17 11 22 48 45 45 25 31 15 15 14 10 10 10 9 11 9 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 8 8 8 9 8 8 8 9 8 8 8 9 8 8 8 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 8 8 8 9 8 8; 1HNMR: 75 74 d 1H J 71 | 73 72 m 2H | 72 71 m 1H | 69 68 tt 1H J 9 20 | 68 68 ddd 1H J 12 21 73 | 45 44 d 2H J 9 | 38 38 s 3H | 30 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(O)c2ccc(OCc3ccccc3)cc2c(=O)n1CC(C)(C)C | ir: 1 3 3 6 11 3 5 4 9 17 13 4 4 5 9 8 6 15 13 14 31 17 31 32 33 29 10 9 10 22 18 28 31 38 38 20 10 14 39 34 52 7 3 11 3 2 3 10 20 14 11 0 8 4 33 19 8 7 5 2 9 3 5 3 4 12 13 7 9 11 5 5 5 7 12 5 3 6 2 3 2 4 20 5 5 6 3 4 14 5 14 11 15 9 11 32 4 8 6 6 2 3 12 27 41 9 16 7 8 13 7 5 7 28 2 5 4 5 6 25 4 7 6 8 11 10 20 12 82 54 6 7 7 2 17 12 14 10 12 3 23 11 5 30 12 6 5 3 4 30 50 17 7 12 100 5 9 3 2 5 2 1 1 2 2 3 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 2 1 1 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 0 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 3 2 4 2 2 3 2 6 3 5 3 4 8 9 4 28 25 29 43 70 15 13 32 45 38 20 4 2 4 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 d 1H J 88 | 75 75 d 1H J 26 | 74 74 ddt 2H J 9 15 67 | 74 73 m 2H | 73 73 m 1H | 68 68 dd 1H J 27 87 | 51 50 d 2H J 9 | 42 42 q 2H J 71 | 40 40 s 2H | 10 9 s 8H | 8 7 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Cn2c(c(Cl)c3ccccc32)-c2cc(Cl)ccc2N1 | ir: 4 4 1 4 1 2 12 4 5 1 1 3 1 2 1 2 2 8 4 2 4 4 1 2 8 1 1 2 1 1 2 20 4 4 31 3 4 23 2 2 3 18 100 9 2 2 4 6 2 1 2 7 8 9 14 1 6 1 1 1 2 1 1 1 1 1 2 1 2 22 8 1 2 4 3 4 2 2 1 1 1 1 1 2 8 1 2 2 1 1 1 3 1 1 1 1 2 7 22 6 4 1 1 1 2 3 1 1 1 2 20 1 1 1 2 2 1 1 2 6 3 1 1 1 7 4 2 1 1 1 1 3 9 2 2 1 3 21 2 1 4 1 1 1 7 3 1 2 1 1 4 7 5 12 12 14 3 0 1 2 2 0 1 4 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 4 2 6 35 20 5 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 9 33 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 97 s 1H | 79 78 dd 1H J 13 67 | 76 75 m 2H | 75 75 dd 1H J 14 65 | 74 74 td 1H J 15 71 | 73 73 ddd 1H J 13 64 74 | 73 72 dd 1H J 26 81 | 47 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(-c2cccc(-c3cccnc3Cl)c2)cn1 | ir: 0 0 1 1 0 2 1 1 2 2 2 7 2 5 1 1 0 1 1 0 0 2 3 22 10 1 1 1 1 1 4 4 5 17 5 15 100 12 6 3 1 33 5 1 1 4 5 37 71 12 7 41 1 3 4 4 2 4 16 2 3 22 4 2 14 36 5 11 18 5 2 3 4 7 4 3 18 34 30 6 3 5 3 19 2 20 7 24 8 5 21 6 2 26 9 7 20 18 23 5 2 1 3 4 95 3 5 1 3 1 2 4 23 16 6 9 6 10 16 6 4 6 2 3 7 7 5 3 3 6 7 3 2 2 1 5 4 5 6 24 19 18 25 9 3 20 34 17 4 1 3 2 4 3 2 1 28 1 2 10 2 2 1 0 1 3 3 61 2 10 0 1 1 1 1 4 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 2 4 2 2 2 4 4 15 5 27 21 25 46 68 71 45 17 4 2 2 3 1 1 1 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 dd 1H J 21 41 | 83 83 d 1H J 16 | 83 82 d 1H J 16 | 80 80 dd 1H J 21 76 | 79 79 m 1H | 76 75 m 2H | 75 74 m 2H | 43 43 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2c(c1)COCC21CCNCC1 | ir: 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 2 1 1 1 1 1 1 11 1 1 1 1 0 9 1 2 2 6 0 1 2 3 6 10 1 10 3 3 0 1 5 1 3 1 1 1 2 2 1 3 5 1 3 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 7 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 12 5 2 2 1 3 2 3 2 3 1 1 1 1 1 2 4 3 3 7 3 2 3 2 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 3 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 4 2 2 12 9 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 8 100 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 71 m 4H | 47 46 d 2H J 9 | 38 38 s 2H | 33 32 p 1H J 36 | 31 30 dddd 2H J 27 35 53 137 | 29 28 dddd 2H J 27 35 53 136 | 21 21 ddd 2H J 27 55 139 | 19 18 ddd 2H J 27 55 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cccc2c1C(=O)C(c1ccccc1)C(c1ccccc1)N2 | ir: 8 15 4 65 13 7 14 8 11 10 5 6 8 12 14 77 2 6 5 5 4 23 6 6 20 9 15 5 8 5 8 28 7 12 16 6 7 8 31 16 51 35 43 11 6 5 5 7 35 0 17 8 5 5 4 6 5 4 4 5 6 3 5 5 7 6 6 8 10 18 8 6 15 5 7 12 6 6 6 7 5 4 6 5 4 4 5 10 6 9 8 14 4 4 6 6 25 11 12 11 4 9 12 11 6 7 8 7 11 13 6 7 11 17 13 8 11 8 30 18 14 8 8 5 4 7 6 5 19 6 8 4 18 15 10 53 8 18 9 18 27 11 23 57 77 51 15 66 16 9 5 21 16 6 6 4 4 7 11 30 56 5 4 5 5 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 4 4 5 4 3 4 5 4 4 5 5 4 4 4 5 4 4 5 5 4 4 5 5 4 5 6 6 4 4 5 5 4 5 5 5 4 4 5 5 4 5 7 7 7 10 10 14 10 21 83 32 21 9 11 7 9 5 6 6 7 5 5 5 5 5 5 4 5 5 6 6 8 23 100 78 17 17 8 4 6 6 7 4 5 6 5 4 5 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 3 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4; 1HNMR: 78 77 dd 1H J 13 79 | 74 72 m 12H | 71 70 dd 1H J 12 85 | 55 54 d 1H J 75 | 54 53 ddd 1H J 9 69 76 | 50 49 dd 1H J 8 71 | 44 43 q 2H J 64 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClCCCc1ccc2ncccc2c1 | ir: 1 1 5 4 0 1 1 1 1 2 2 1 2 4 1 1 4 7 5 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 3 4 9 3 1 1 7 5 5 4 2 1 1 1 2 10 20 58 100 2 2 2 5 9 4 1 1 1 1 1 1 5 15 3 1 1 1 1 1 1 1 1 1 1 3 2 1 1 2 2 7 17 2 3 30 8 4 4 16 2 0 2 1 1 1 1 3 5 6 3 2 4 6 6 3 0 1 3 8 4 2 7 4 2 2 1 3 5 1 1 1 1 1 1 1 1 1 1 5 17 2 1 1 1 1 1 2 3 9 2 4 29 7 1 2 4 31 47 1 1 2 1 0 1 1 1 0 5 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 3 4 2 2 2 1 2 2 2 3 14 8 6 11 26 40 13 5 4 2 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 1 1 1 0 1 1 1 0 1 1 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: 89 89 dd 1H J 17 41 | 81 80 dt 1H J 20 83 | 79 79 d 1H J 80 | 77 76 dq 1H J 12 23 | 74 73 m 2H | 36 36 t 2H J 35 | 27 27 tt 2H J 9 69 | 20 20 tt 2H J 35 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OC[C@@H](C)OC2CCCCO2)cc1 | ir: 17 21 5 11 6 9 10 8 3 25 9 29 94 7 3 3 4 3 3 3 2 2 2 3 14 4 2 2 8 4 2 8 7 2 2 3 2 2 2 9 9 21 51 7 4 9 4 7 6 3 2 8 11 30 7 16 6 4 5 6 2 2 5 4 40 49 7 7 27 28 12 6 5 9 2 16 11 7 6 8 18 12 8 9 100 33 2 0 35 1 7 4 0 16 10 4 2 4 4 3 3 2 3 4 2 3 4 3 1 5 8 12 5 4 3 5 6 3 9 9 2 4 7 8 9 29 9 6 6 6 3 3 2 2 2 1 1 2 2 1 2 2 2 2 3 3 13 10 5 5 2 1 2 2 2 1 1 2 2 0 7 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 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 1 2 2 2 2 1 3 6 3 2 3 5 4 3 3 5 4 4 4 6 6 19 14 30 14 5 7 5 4 2 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 77 76 m 2H | 75 74 m 2H | 48 48 t 1H J 33 | 42 42 dd 1H J 49 123 | 41 40 qt 1H J 49 62 | 40 39 dd 1H J 49 124 | 39 38 m 1H | 35 35 m 1H | 24 24 d 3H J 10 | 19 18 m 2H | 16 15 m 3H | 14 13 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)o1 | ir: 2 3 2 2 1 5 5 2 2 2 3 8 8 4 4 6 3 3 4 2 6 5 7 4 6 7 6 4 4 3 2 2 5 2 1 2 3 6 3 5 10 7 4 8 3 11 39 59 36 41 49 15 12 21 7 5 4 5 4 15 28 8 6 14 12 83 12 15 32 12 9 7 5 2 3 13 11 2 1 2 1 2 2 2 4 5 8 17 5 4 1 2 1 1 2 2 2 6 16 7 1 2 1 4 2 3 2 1 2 1 1 1 2 2 2 5 3 4 5 3 4 3 2 4 2 3 2 5 2 2 17 3 6 5 5 1 6 7 7 37 17 5 3 4 4 11 10 19 27 25 20 36 96 72 100 29 9 1 15 6 5 10 26 13 4 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 2 2 2 3 4 10 6 19 10 29 38 27 58 30 21 8 3 2 3 2 2 1 2 2 2 2 2 4 4 2 2 6 11 8 50 36 31 12 11 3 5 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 98 98 s 1H | 94 93 s 1H | 89 88 d 1H J 13 | 77 77 d 1H J 91 | 73 72 dd 1H J 14 91 | 72 71 dq 1H J 10 88 | 71 71 d 1H J 22 | 68 67 dd 1H J 22 88 | 65 65 s 1H | 25 25 p 1H J 56 | 25 24 s 3H | 24 23 m 6H | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1cc(C(=O)N2CCCC(c3ccccc3OC)C2)ccn1 | ir: 4 2 2 2 3 3 3 2 5 3 5 3 2 1 1 2 2 1 2 2 4 6 7 4 5 2 2 2 2 3 2 5 7 8 6 8 6 9 5 4 3 3 25 5 2 3 2 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 3 5 4 4 2 7 5 6 3 6 5 8 4 7 2 1 1 1 1 1 1 2 1 2 1 4 2 1 2 2 2 1 2 1 1 2 2 5 2 2 5 3 2 3 2 6 1 2 2 2 8 2 4 2 3 4 5 5 7 4 10 8 15 8 5 3 3 3 5 2 2 2 3 5 7 33 11 4 4 6 25 42 12 22 13 10 22 13 6 2 2 2 3 2 1 2 1 0 2 6 100 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 1 2 1 2 2 3 3 10 9 6 13 16 4 3 2 1 1 2 3 1 1 1 1 1 1 1 1 1 2 3 4 6 11 15 20 13 9 8 3 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; 1HNMR: 83 82 d 1H J 51 | 76 75 dd 1H J 22 51 | 72 72 m 2H | 72 71 td 1H J 14 76 | 69 69 d 1H J 22 | 69 68 dd 1H J 14 81 | 58 58 q 1H J 47 | 41 41 dd 1H J 48 115 | 39 38 dd 1H J 47 116 | 38 38 s 2H | 35 34 m 2H | 32 32 m 1H | 29 29 d 3H J 48 | 21 19 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2)C(C)=O)cc1 | ir: 2 3 2 4 7 8 3 2 4 6 3 1 1 3 6 7 3 1 2 1 14 2 1 0 1 6 2 4 3 0 3 1 1 1 9 3 1 1 3 3 0 2 2 2 1 1 1 9 4 2 2 2 2 15 10 10 32 4 2 3 2 1 2 1 0 0 1 1 5 3 8 5 2 4 1 1 1 2 5 1 1 0 1 2 2 1 2 1 8 1 1 1 0 6 21 1 1 2 1 1 1 1 3 5 2 1 0 0 1 1 1 2 4 8 1 4 9 4 3 3 6 2 4 7 2 3 5 2 3 2 9 8 7 2 0 1 1 0 0 1 1 3 4 42 3 6 30 8 7 6 27 4 9 2 1 2 1 0 0 1 1 1 1 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 0 1 0 1 1 1 2 2 1 2 4 21 7 29 100 34 3 3 10 4 3 1 3 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 0 0 0 0 0; 1HNMR: 79 79 m 2H | 74 73 m 4H | 73 73 dt 2H J 9 83 | 50 50 d 2H J 9 | 44 44 q 2H J 64 | 23 22 s 2H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1ccc(NCC2CCOCC2)c(N)c1)S(=O)(=O)c1ccccc1 | ir: 29 17 12 24 14 13 11 18 15 16 29 8 51 11 22 18 21 22 19 5 6 6 11 9 14 7 3 4 6 8 12 27 9 4 5 6 5 14 5 4 24 4 5 4 4 2 1 3 4 2 2 1 2 4 12 4 7 1 2 5 3 7 5 5 7 27 8 9 16 4 3 6 4 4 9 11 10 8 10 15 11 3 2 3 26 56 28 18 10 4 4 5 4 2 2 2 2 4 8 2 1 1 1 2 1 6 6 3 5 3 3 2 2 3 2 1 0 5 8 6 7 6 6 3 2 2 3 7 3 5 9 4 6 9 18 6 2 2 2 1 1 15 7 2 1 3 3 4 3 69 26 19 10 4 2 1 5 11 15 4 1 1 1 2 6 1 1 1 1 0 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 1 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 1 0 0 1 1 0 0 1 0 0 0 0 1 1 1 1 0 1 1 1 1 2 1 2 2 1 2 2 2 2 2 14 10 6 12 12 22 14 2 1 1 1 1 0 2 1 1 1 1 1 1 1 2 7 16 5 3 6 8 21 35 22 10 9 6 38 100 5 1 1 1 2 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 1 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 tt 1H J 14 74 | 77 77 m 2H | 76 75 m 2H | 67 67 t 1H J 12 | 66 65 d 2H J 11 | 56 55 t 1H J 61 | 46 46 s 2H | 37 37 ddd 2H J 28 57 109 | 35 35 ddd 2H J 29 54 109 | 33 33 s 2H | 32 31 dd 2H J 43 62 | 19 18 m 3H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=NC(=Cc2ccccc2O)C(=O)N1Cc1ccccc1 | ir: 2 1 2 1 3 6 4 3 2 3 2 3 5 8 4 3 1 1 2 2 5 4 1 3 2 6 5 1 2 2 3 2 2 6 10 5 7 12 11 7 10 25 45 12 4 5 3 1 2 1 1 1 3 4 2 1 1 1 1 1 1 1 1 1 1 2 1 2 17 12 3 4 3 5 6 3 4 9 16 9 4 3 3 6 5 8 19 14 4 9 5 3 2 1 2 3 3 11 7 2 3 1 1 1 2 2 2 2 1 1 2 2 1 1 1 3 2 5 5 3 3 6 2 5 1 1 2 1 4 8 7 3 2 5 12 17 8 9 6 3 2 100 15 8 7 3 2 1 6 19 2 7 2 2 4 29 3 6 3 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 2 2 1 1 1 1 2 4 2 1 2 2 2 3 2 3 2 1 2 3 3 7 18 15 15 36 66 13 7 2 5 9 8 70 36 0 4 4 1 0 1 2 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 dd 1H J 13 80 | 76 76 s 1H | 74 72 m 8H | 71 71 td 1H J 13 76 | 70 69 dd 1H J 14 84 | 51 51 t 2H J 8 | 25 24 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)NCCCCNc1nc2ccccc2[nH]1 | ir: 3 17 5 9 16 10 9 5 6 4 8 6 3 5 10 3 9 7 14 32 62 13 3 8 12 22 23 22 57 22 8 14 6 8 5 4 4 8 4 7 10 0 48 44 5 6 9 3 5 5 3 4 4 17 4 7 3 4 3 3 4 5 4 3 3 4 3 3 2 4 4 3 7 4 6 7 3 2 2 2 2 2 2 2 4 3 3 2 2 2 2 2 2 3 3 5 7 6 4 5 6 3 2 3 5 6 12 18 2 4 8 4 4 5 5 5 3 4 8 7 5 9 19 22 4 9 4 4 5 12 6 6 7 9 5 10 4 5 5 3 6 9 76 17 42 34 21 12 26 79 19 7 22 14 4 7 2 3 5 4 3 4 4 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 2 3 3 3 7 5 4 5 7 5 3 4 3 3 3 5 8 17 18 10 5 30 41 5 4 2 2 4 4 2 3 3 4 4 3 3 3 3 4 3 4 3 10 29 89 92 100 56 24 7 6 5 7 6 4 3 3 3 2 2 2 3 3 3 3 2 2 2 3 2 3 3 2 2 3 3 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 80 s 1H | 75 74 m 1H | 74 73 m 1H | 72 71 m 2H | 62 61 t 1H J 36 | 49 48 t 1H J 49 | 35 35 td 2H J 36 58 | 31 30 q 2H J 51 | 19 18 tt 2H J 58 72 | 16 16 tt 2H J 52 71 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)NCCN | ir: 0 7 14 5 1 5 9 6 1 8 8 3 1 5 8 4 0 5 7 2 1 5 6 2 1 5 6 2 2 6 6 2 2 6 5 2 6 14 9 22 39 22 67 14 12 15 13 6 15 13 6 22 17 32 19 3 6 9 8 5 37 68 89 48 100 32 21 7 9 9 12 21 91 46 43 46 27 12 5 13 18 14 10 4 7 8 4 2 7 5 2 7 11 13 8 9 11 7 7 5 10 6 4 6 9 5 3 4 9 4 2 10 12 10 7 11 11 80 43 70 26 27 3 22 36 19 12 10 21 18 18 28 34 20 59 39 71 21 8 7 10 3 2 8 7 5 3 6 5 2 3 6 5 1 3 6 4 1 2 6 4 0 3 6 4 1 3 7 4 0 3 7 3 0 3 6 3 0 4 6 3 1 4 6 3 1 4 6 2 1 5 6 2 1 5 5 2 1 5 5 2 2 5 5 1 2 5 4 1 2 5 4 1 2 6 4 1 3 6 4 1 3 6 4 0 3 6 3 0 3 6 3 1 3 6 3 1 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 4 1 3 5 5 1 3 7 5 3 4 6 5 2 4 7 5 1 4 8 10 13 11 12 7 2 4 7 4 3 5 7 5 3 7 14 8 16 16 28 34 32 49 96 35 66 58 76 63 32 11 9 5 4 6 6 2 2 5 5 2 2 6 5 1 3 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 4 6 3 1 3 6 3 1 4 5 3 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 1 2 5 4 1 3 5 4 1 3 5 4 1 3 5 3 1 3 5; 1HNMR: 28 27 ddt 5H J 29 60 224 | 21 20 t 1H J 58 | 17 16 t 2H J 57 | 12 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)COc1cccc2c1cc(C)n2Cc1ccccc1 | ir: 3 7 6 4 2 5 12 5 14 12 7 6 7 5 3 2 1 2 4 4 2 1 5 24 8 3 8 14 7 19 6 3 3 11 30 9 7 6 18 15 25 13 8 13 14 15 86 73 4 3 4 2 2 4 2 5 5 5 2 0 2 3 1 8 10 5 4 12 15 11 4 3 7 11 26 12 4 9 14 9 4 3 3 9 1 1 2 2 3 4 2 1 8 3 1 2 7 6 11 11 5 6 16 5 9 5 5 2 2 3 1 2 3 4 3 3 5 6 18 11 13 43 11 8 13 9 4 9 13 10 2 3 4 6 4 16 3 4 4 2 4 29 31 56 41 81 28 19 13 5 2 3 11 2 4 11 2 10 17 5 3 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 2 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 2 2 1 1 4 4 2 2 3 4 11 6 5 3 5 3 8 7 10 47 24 39 100 52 37 16 8 3 1 4 5 6 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 72 m 7H | 72 71 dd 1H J 66 75 | 69 68 dd 1H J 13 76 | 66 65 s 1H | 54 54 d 2H J 9 | 47 47 s 2H | 43 42 q 2H J 66 | 23 23 s 2H | 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. |
OCc1csc(C(F)F)c1 | ir: 1 3 2 2 3 3 3 3 2 3 2 4 2 1 5 2 2 5 3 4 2 4 3 2 4 5 3 8 5 3 3 2 1 2 2 2 2 2 2 2 3 2 2 2 1 2 1 1 3 2 2 4 11 17 10 7 5 8 5 1 2 2 2 2 2 3 3 5 2 3 3 5 9 8 11 5 3 4 2 1 6 7 8 10 24 52 100 38 17 14 17 21 11 3 8 4 1 2 2 1 1 1 2 1 1 1 2 2 2 3 1 2 3 3 1 4 3 5 0 12 7 16 17 20 14 7 5 3 1 2 2 1 1 1 1 1 0 1 1 1 1 1 1 5 4 1 1 1 1 1 1 1 1 1 2 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 1 1 2 1 1 2 2 2 1 2 2 3 2 2 3 2 2 5 6 13 39 48 30 13 8 15 95 13 4 1 1 1 2 2 1 1 2 1 1 2 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 dt 1H J 9 18 | 71 70 qq 1H J 8 15 | 66 65 d 1H J 7 | 46 45 dt 2H J 9 51 | 35 34 t 1H J 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCC1=NCCO1 | ir: 23 8 2 16 38 3 1 4 2 5 3 2 5 2 1 2 1 1 1 2 3 8 7 14 2 3 2 1 2 1 1 1 1 1 1 2 1 3 3 11 9 9 6 2 2 2 2 3 1 1 1 1 2 3 2 2 2 1 2 4 3 3 3 9 18 25 17 11 4 5 12 6 6 2 2 2 1 1 1 1 1 0 1 0 0 1 1 1 3 2 1 2 2 1 3 2 2 1 1 2 3 5 7 7 17 12 17 13 4 7 10 7 4 7 8 7 7 5 16 16 12 13 16 11 13 12 7 10 10 5 15 13 5 6 2 3 5 3 2 4 8 7 6 100 37 12 9 4 2 4 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 3 7 7 14 8 5 6 2 4 3 4 13 38 3 2 2 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2H | 39 38 m 2H | 23 22 t 2H J 80 | 17 16 tt 2H J 68 80 | 14 12 m 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cccnc1NCc1ccc(Br)s1 | ir: 8 1 3 3 3 1 2 1 1 1 2 1 1 3 4 2 4 3 2 2 3 4 4 5 8 10 12 4 4 5 4 7 4 1 2 2 3 7 42 59 25 8 14 13 8 2 4 3 3 4 2 2 2 2 1 2 4 9 12 8 4 3 5 5 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 13 2 1 1 1 1 2 2 5 3 3 7 2 1 2 2 1 1 3 6 7 2 1 5 2 1 1 1 2 11 2 1 2 11 5 6 12 6 4 2 1 2 4 8 17 4 3 3 3 3 2 9 1 2 2 1 2 2 7 8 10 21 23 7 7 5 3 3 6 1 2 2 9 11 3 3 10 100 11 3 18 3 1 1 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 2 4 19 9 8 8 4 2 1 1 1 1 1 2 1 1 1 2 1 2 2 2 4 9 5 13 43 26 16 11 3 2 3 2 2 1 1 2 1 0 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 t 1H J 46 | 83 82 dd 1H J 22 46 | 81 81 dd 1H J 20 81 | 70 70 dd 1H J 46 79 | 69 69 dt 1H J 9 66 | 68 68 d 1H J 66 | 50 50 dd 2H J 8 45 | 43 42 q 2H J 64 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=NO)c1ccc(OCC(O)(Cn2cncn2)C(C)(C)C)cc1 | ir: 4 6 4 3 5 3 2 4 2 1 3 2 2 1 0 1 2 0 0 2 2 4 1 2 1 1 0 2 2 1 1 2 3 0 1 9 17 5 3 2 2 0 3 4 10 7 19 7 5 3 4 3 2 2 8 9 24 8 11 4 2 0 10 17 10 7 7 6 3 6 4 3 1 6 3 5 7 4 3 2 2 2 6 3 1 0 2 2 2 7 5 9 3 2 4 4 13 7 5 22 11 10 2 1 1 2 3 2 4 3 3 2 0 2 2 5 4 5 4 6 3 7 10 11 10 4 6 3 2 11 5 4 7 14 6 3 3 3 2 1 1 3 4 1 1 1 1 1 1 1 2 1 5 8 4 2 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 3 3 5 2 1 2 4 6 3 4 4 3 6 6 16 37 7 13 37 16 63 13 7 2 2 3 100 5 2 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 82 82 dt 1H J 9 18 | 78 78 d 1H J 16 | 76 76 m 2H | 76 75 s 1H | 70 69 m 2H | 44 44 dd 1H J 7 148 | 43 43 d 1H J 117 | 42 41 m 2H | 41 40 d 1H J 117 | 25 24 s 3H | 10 10 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(=O)C(=CN(C)C)c1ccccc1 | ir: 2 4 21 7 4 6 8 7 3 4 6 5 3 3 4 2 1 3 5 5 3 3 4 3 2 3 3 2 3 4 4 2 4 20 9 5 10 23 22 54 10 6 7 59 6 6 3 1 2 4 3 0 4 6 3 0 2 4 2 1 4 14 6 6 6 13 11 5 18 10 3 4 5 6 4 6 9 7 10 8 5 4 2 4 6 4 2 3 16 10 7 84 12 7 2 9 9 4 3 2 5 3 2 5 18 14 25 24 12 8 3 7 14 17 4 7 8 12 6 5 8 9 7 6 6 4 42 5 5 6 9 9 16 11 8 42 5 2 2 3 5 2 2 3 5 34 76 11 6 3 3 36 4 1 2 4 3 1 3 16 3 2 4 5 3 1 2 4 2 0 2 4 2 0 3 4 2 0 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 5 5 1 2 4 3 1 2 5 4 1 4 9 8 14 11 11 29 100 37 12 6 5 3 4 2 2 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 74 74 m 3H | 74 74 s 3H | 71 71 hept 1H J 9 | 30 30 p 1H J 69 | 28 28 d 5H J 10 | 11 11 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(Cl)c1C#N | ir: 15 14 10 10 9 6 5 7 10 5 3 6 9 5 3 6 10 7 3 7 8 4 3 8 12 10 5 7 7 3 4 12 10 3 5 8 7 3 4 8 6 3 5 9 12 4 6 5 20 0 5 10 6 1 5 9 5 1 5 9 5 1 6 9 5 2 6 9 4 2 6 8 5 6 7 11 5 3 7 7 4 3 7 7 3 3 8 9 4 4 7 7 5 6 9 6 2 4 8 6 2 4 8 6 2 5 9 6 2 5 9 5 2 6 9 7 19 11 18 7 2 6 9 5 2 6 8 5 3 9 10 5 3 6 8 4 4 7 8 18 12 10 8 4 7 22 8 4 4 10 8 4 4 8 7 6 5 8 8 3 5 8 6 2 5 8 5 2 5 8 5 2 5 8 5 2 5 8 5 2 6 8 5 2 6 7 4 3 6 7 4 3 6 7 4 3 6 7 3 3 7 6 3 4 7 6 3 4 7 6 3 4 7 6 3 4 7 6 2 4 8 5 2 5 8 5 2 5 8 5 2 5 8 5 2 5 8 4 3 6 7 4 3 6 7 4 3 6 7 4 3 6 7 4 3 6 6 4 4 7 6 3 4 7 6 3 4 7 6 3 5 7 6 3 5 7 6 3 5 7 5 3 6 8 6 6 14 100 20 2 6 9 5 2 6 8 5 2 6 7 4 3 6 7 4 3 6 7 4 3 6 7 4 4 6 6 3 4 7 6 3 4 7 6 3 4 7 6 3 4 7 5 3 5 7 5 3 5 7 5 2 5 8 5 2 5 7 5 3 5 7 5 3 5 7 4 3 6 7 4 3 6 7 4 3 6 6 4 4 6 6 4 4 6 6 4 4 6 6 3 4 7 6 3 4 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3; 1HNMR: 79 79 dd 1H J 15 80 | 76 76 t 1H J 80 | 76 75 dd 1H J 16 81 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(CS(=O)CCCCCl)n1 | ir: 1 1 1 1 1 7 3 1 2 2 4 2 1 1 8 1 1 1 1 1 1 8 1 1 1 1 1 1 1 2 2 0 28 1 2 8 1 4 8 2 5 1 2 4 3 26 34 10 26 2 2 2 1 2 1 1 1 1 6 1 1 2 3 6 10 8 11 8 6 2 7 3 3 1 1 1 1 2 11 3 3 4 4 2 1 1 2 6 2 1 2 2 2 1 2 2 2 3 2 1 1 1 5 1 2 6 7 5 4 3 4 25 2 3 1 2 5 3 8 4 5 4 6 3 2 3 2 3 2 4 1 1 2 2 2 4 16 56 40 4 4 7 3 2 11 1 1 2 1 1 1 2 3 1 3 100 8 6 3 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 2 2 2 2 7 11 2 4 2 3 4 5 4 19 45 5 7 56 14 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 dd 1H J 70 77 | 72 71 dq 1H J 10 71 | 70 69 m 1H | 40 40 d 2H J 10 | 35 35 t 2H J 26 | 29 28 m 2H | 25 25 d 3H J 7 | 19 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1C[C@@H]2[C@@H](/C=C/C3(c4ccc(-c5ccccc5)cc4)OCCO3)[C@H](O)C[C@@H]2O1 | ir: 8 6 9 11 8 9 5 15 9 6 13 8 8 4 2 6 4 6 5 9 6 3 1 1 5 2 1 4 3 7 13 7 6 3 5 1 2 7 11 20 13 68 28 9 5 3 4 1 1 2 3 1 3 2 9 39 54 14 10 2 6 9 6 5 12 11 8 12 23 18 12 8 9 18 14 22 45 29 7 14 14 22 46 85 22 20 23 41 45 7 10 3 5 5 3 12 10 5 2 3 6 4 14 8 5 3 6 8 5 2 12 23 16 9 4 5 2 4 3 3 6 4 7 10 19 12 16 7 14 14 6 13 10 4 5 12 3 2 1 1 3 14 42 8 3 5 1 3 6 11 2 8 4 3 1 1 1 0 1 0 0 1 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 1 0 1 1 0 1 1 0 1 1 1 2 2 4 3 3 2 5 6 6 5 7 8 6 15 6 9 36 41 42 98 22 18 7 3 7 42 94 50 100 4 8 4 2 1 2 2 0 1 2 1 1 2 1 1 0 1 1 1 1 0 1 1 1 1 2 2 1 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 77 m 2H | 76 76 m 2H | 76 75 m 2H | 75 74 m 2H | 74 73 m 1H | 61 60 dd 1H J 19 182 | 59 58 ddt 1H J 17 99 181 | 53 52 td 1H J 31 49 | 51 50 d 1H J 31 | 44 44 dtq 1H J 14 29 42 | 42 42 dddp 1H J 17 38 53 68 | 41 40 m 2H | 40 39 m 2H | 31 31 d 1H J 51 | 28 27 ddtq 1H J 15 31 46 79 | 26 25 tdq 1H J 17 34 81 | 22 21 m 2H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(C(F)F)c(Br)cc1F | ir: 3 7 26 26 41 7 3 6 6 4 1 3 4 3 2 2 1 1 1 1 2 1 1 1 1 2 1 3 6 0 1 1 1 0 1 1 2 1 4 3 1 0 1 1 2 0 1 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 2 1 2 6 8 5 3 2 1 1 2 1 2 1 1 2 1 18 15 2 3 1 1 1 1 1 0 1 1 2 7 1 2 1 4 7 1 1 1 2 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 1 2 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 7 2 1 1 2 7 7 13 100 43 14 3 0 1 1 8 6 1 0 1 1 0 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 2 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 2 2 1 1 1 1 1 2 13 3 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 11 2 1 1 0 0 0 1 1 1 3 17 78 38 2 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 d 1H J 121 | 69 68 m 2H | 46 45 d 2H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C2(C(=O)N3CCN(c4ccccc4)CC3)CCN(c3ncccn3)CC2)c1 | ir: 11 9 9 11 9 10 9 9 9 9 8 9 8 10 9 8 8 9 9 8 9 9 8 9 10 12 9 12 8 10 10 9 18 13 11 11 14 12 11 11 13 26 12 9 9 12 15 47 21 16 11 0 69 23 32 24 24 4 10 15 9 7 10 13 10 14 11 13 18 12 17 10 14 9 18 37 14 9 11 10 12 9 9 9 13 10 9 9 8 9 9 15 9 10 16 9 8 10 13 12 11 15 12 12 12 15 9 10 8 9 10 22 10 9 10 12 13 14 10 10 11 12 16 27 8 12 16 12 9 14 15 10 9 12 15 13 20 11 17 20 22 14 10 17 23 57 38 12 14 7 11 18 22 21 100 11 14 13 9 6 9 15 10 8 8 10 8 7 8 10 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 8 8 9 8 8 8 8 8 8 8 8 8 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 8 8 8 9 9 8 9 10 10 9 9 10 9 9 9 14 21 13 29 92 59 14 14 10 10 8 8 9 9 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 84 83 d 2H J 44 | 73 72 tdd 3H J 14 30 76 | 71 71 ddd 1H J 13 22 79 | 70 69 m 3H | 69 68 m 2H | 65 65 t 1H J 44 | 39 38 ddd 2H J 57 84 158 | 38 38 s 2H | 37 36 m 4H | 36 35 ddd 2H J 57 84 157 | 33 33 m 4H | 27 26 ddd 2H J 57 84 132 | 24 23 ddd 2H J 57 84 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(C(=O)OCc2ccccc2)CC1CO | ir: 4 3 15 11 3 59 70 36 31 73 38 23 12 13 8 6 10 2 5 15 4 2 12 11 4 2 3 2 9 7 19 9 9 8 3 3 2 5 21 33 79 24 8 2 2 2 7 5 2 1 1 3 3 1 2 4 3 4 3 4 2 1 2 5 6 25 6 4 4 5 2 5 2 7 2 1 6 3 5 1 3 3 2 6 40 19 52 73 61 29 12 23 9 4 3 3 3 3 12 23 3 3 2 2 1 1 2 1 1 1 2 2 4 7 25 15 20 21 22 4 14 5 8 10 7 3 6 4 2 2 2 2 3 3 17 31 16 6 3 2 3 2 10 70 4 3 2 0 1 5 13 12 2 2 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 5 5 2 2 2 2 1 1 4 5 7 11 18 61 32 5 3 3 3 3 16 100 8 3 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 73 m 4H | 73 73 m 1H | 52 51 s 2H | 38 37 dt 1H J 56 104 | 36 33 m 6H | 32 31 dtdd 1H J 15 38 53 68 | 29 28 ddd 1H J 38 61 114 | 28 27 ddd 1H J 39 61 114 | 24 23 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(C(=O)OC)CO1 | ir: 10 10 10 10 10 10 10 10 10 10 11 22 22 10 10 10 10 10 10 10 11 11 13 10 10 10 10 10 10 9 10 10 10 9 10 11 10 9 11 10 11 10 14 11 10 10 11 11 11 12 10 10 10 9 10 10 10 9 10 10 10 11 10 10 10 9 10 11 11 11 10 13 10 10 10 11 10 12 11 11 11 10 10 10 10 13 11 10 9 10 10 10 11 10 10 10 9 10 10 11 14 17 12 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 14 11 11 11 12 19 13 13 12 11 9 11 11 10 9 11 11 9 8 11 12 8 8 13 14 0 95 100 5 14 13 8 8 11 11 8 9 11 11 11 10 11 10 9 9 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 9 9 10 10 9 9 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 10 10 10 10 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 10 10 11 13 11 10 10 11 16 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 38 38 d 1H J 38 | 38 38 s 3H | 35 35 d 1H J 40 | 22 21 dq 1H J 68 137 | 19 18 dq 1H J 67 137 | 10 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc([C@H]2CCC[C@@H]2Oc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2F)ccn1 | ir: 10 10 24 17 13 12 12 11 17 12 15 14 13 11 13 7 8 10 13 12 11 26 33 20 17 9 14 14 20 8 10 9 16 21 25 20 22 11 21 16 14 10 9 10 14 16 13 21 24 30 16 13 19 12 29 28 22 12 12 8 10 10 8 13 27 21 29 0 32 9 15 12 16 31 27 18 22 12 9 8 8 11 10 13 26 31 15 12 8 11 25 17 16 16 7 7 8 18 7 7 10 8 7 7 8 20 15 8 8 8 8 26 10 17 13 9 9 11 47 10 8 7 7 8 8 7 7 7 8 7 7 7 7 7 8 9 8 9 25 15 8 8 8 7 8 13 29 20 25 38 23 12 29 12 14 13 12 12 64 11 12 53 10 8 7 7 7 7 7 6 7 7 7 6 6 7 6 6 7 7 6 6 7 7 6 6 6 7 6 6 7 6 6 6 6 6 6 6 7 7 6 6 7 6 6 6 7 7 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 6 6 7 7 7 6 7 7 7 7 7 7 8 7 9 9 8 8 9 11 11 93 14 11 9 6 7 7 7 6 7 7 7 6 7 8 8 6 9 12 26 13 9 9 6 9 10 25 12 100 22 26 37 14 6 8 8 7 6 7 7 7 6 6 7 7 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; 1HNMR: 87 86 t 1H J 15 | 86 86 dd 1H J 17 39 | 81 81 d 1H J 44 | 77 77 dd 1H J 43 121 | 72 71 dd 1H J 16 39 | 70 69 dd 1H J 43 122 | 69 68 ddd 1H J 7 22 44 | 67 67 dd 1H J 6 22 | 51 51 s 2H | 46 46 m 1H | 32 31 m 1H | 21 19 m 2H | 19 17 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cnc(-c2cnc(N3CCN(C(=O)NS(=O)(=O)c4ccccc4)CC3)c(Cl)c2)o1 | ir: 8 4 13 5 5 4 5 6 18 16 15 8 5 8 11 10 12 17 22 6 10 6 3 4 3 3 3 2 2 5 12 57 8 14 8 33 20 24 23 12 75 20 5 3 2 3 7 7 8 4 3 1 3 12 3 6 3 2 3 1 2 4 14 7 27 7 8 7 10 7 3 2 3 4 3 3 4 8 2 1 2 2 3 6 47 100 5 7 7 16 3 3 2 3 2 2 4 5 17 4 5 7 4 4 4 2 2 3 3 3 2 3 4 6 11 7 7 4 3 11 10 10 19 10 8 10 13 10 4 4 16 31 4 4 4 9 4 7 23 65 16 29 53 15 8 23 6 3 2 3 4 0 11 10 4 3 2 3 3 2 15 2 2 2 2 2 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 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 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 3 3 4 3 3 5 3 2 3 3 4 5 10 10 9 23 76 46 6 3 1 2 3 3 1 3 3 2 1 2 3 2 1 3 5 4 3 3 3 6 26 63 2 4 4 3 7 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 88 87 d 1H J 18 | 80 79 m 2H | 79 78 m 2H | 75 75 m 2H | 73 73 d 1H J 9 | 70 70 s 1H | 37 36 m 4H | 36 35 m 4H | 30 29 qd 2H J 9 78 | 14 13 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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