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CCOC(=O)C1CNCCC1c1cccc(OC)c1 | ir: 2 2 4 2 4 4 7 18 11 6 4 7 15 11 23 5 5 4 3 4 10 4 3 3 5 4 3 10 20 9 9 5 8 5 5 6 3 2 3 2 4 2 1 3 2 1 29 13 3 2 4 3 3 2 1 6 4 2 3 3 2 3 4 4 5 13 4 2 9 5 11 5 3 9 2 3 5 1 2 1 2 1 3 2 2 1 1 1 1 2 4 14 4 2 1 2 2 3 9 2 2 3 2 4 2 3 5 22 25 4 4 10 5 13 5 15 64 32 10 7 6 10 3 2 7 4 0 20 19 19 15 6 8 8 2 3 1 2 2 1 4 16 2 4 3 10 99 19 4 1 1 2 5 2 1 11 5 1 1 2 1 7 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 2 1 1 2 2 3 2 3 2 3 4 3 4 9 10 5 4 23 35 6 4 4 3 1 2 2 1 2 2 3 2 2 2 5 4 9 45 100 35 9 6 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 72 72 t 1H J 80 | 71 70 dq 1H J 10 82 | 69 68 dt 1H J 11 77 | 68 67 q 1H J 10 | 42 40 m 2H | 38 38 s 2H | 33 32 m 1H | 32 31 m 2H | 30 28 m 4H | 22 21 dtd 1H J 29 59 139 | 19 18 dtd 1H J 28 58 142 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn(-c2ccc(C#N)c(Br)c2)c2nccc(-n3cnc(-c4ccccc4)c3)c12 | ir: 0 1 1 2 0 1 3 1 0 1 1 1 0 1 1 0 0 1 2 2 0 1 2 0 0 3 0 1 1 1 2 8 3 3 3 2 10 24 5 11 9 25 3 3 1 1 1 0 1 1 0 0 1 2 9 29 5 3 8 0 1 1 1 2 3 4 13 17 20 16 29 4 2 1 2 3 5 1 2 7 1 1 2 2 1 2 25 2 0 1 8 3 2 7 1 2 3 12 7 9 7 4 1 1 1 2 1 5 0 6 2 3 11 11 4 1 3 7 5 2 2 2 1 3 3 2 1 2 3 3 7 18 6 4 3 6 2 2 13 1 1 1 1 1 4 7 2 1 5 19 6 2 9 3 2 2 2 1 18 1 1 1 1 4 1 1 0 0 2 0 0 1 0 0 3 2 14 2 1 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 2 3 3 11 23 12 33 100 51 42 17 4 2 0 1 3 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 35 | 84 84 d 1H J 16 | 82 82 d 1H J 16 | 79 78 m 3H | 77 77 s 1H | 77 77 d 1H J 63 | 76 76 dd 1H J 21 63 | 75 74 m 2H | 74 74 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. |
CC(CC(C)(C)C)CC(C)(C)C | ir: 0 1 1 1 1 3 1 2 2 1 2 2 2 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 2 4 2 4 1 1 0 0 0 0 0 0 0 2 1 0 4 3 10 18 26 10 8 10 3 2 1 1 1 1 2 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 0 1 1 3 4 1 5 3 3 4 4 7 4 8 4 5 4 7 7 18 12 36 22 9 12 9 3 4 4 6 5 10 14 14 6 2 2 2 3 2 3 1 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 4 10 4 3 3 6 7 4 6 4 6 7 29 47 100 24 14 3 2 1 2 1 1 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 16 15 dq 1H J 59 118 | 13 12 dd 2H J 61 128 | 10 10 dd 2H J 61 128 | 9 9 d 4H J 55 | 9 9 s 16H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-n2nn[nH]c2=O)c1C | ir: 5 3 0 3 6 3 9 11 7 4 3 6 5 3 2 4 5 4 3 4 6 11 2 4 5 1 1 3 3 2 2 5 4 8 6 10 11 9 6 6 4 3 4 7 3 2 41 53 29 15 20 18 7 7 12 23 17 9 6 15 25 8 7 8 3 0 4 4 3 2 3 4 2 3 4 4 3 5 7 19 22 18 20 37 26 8 9 11 8 13 37 18 13 4 5 4 1 9 5 5 3 5 32 38 14 7 7 3 2 3 5 3 1 5 9 12 3 16 18 14 7 6 9 3 3 4 5 14 18 10 30 67 51 100 35 21 6 7 8 4 19 53 27 5 2 4 3 2 3 4 3 1 2 3 2 1 3 9 10 18 8 4 3 1 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 3 3 1 1 3 3 1 1 2 3 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 3 1 1 3 2 1 1 3 2 2 3 3 3 1 2 4 3 3 2 4 3 2 3 7 5 3 5 14 16 6 5 7 8 12 11 19 15 39 43 32 9 7 7 6 5 8 10 8 12 13 8 5 4 2 3 2 1 1 2 2 1 1 2 2 1 2 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 2 3 2 0; 1HNMR: 74 74 dd 1H J 12 70 | 72 72 dd 1H J 70 82 | 67 67 dd 1H J 12 83 | 38 38 s 3H | 21 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CNC(=O)N(C)C)c1 | ir: 2 6 1 5 3 2 2 1 2 3 5 2 3 2 2 7 6 2 1 3 4 6 15 7 4 5 2 1 2 1 1 5 12 17 2 1 3 9 28 20 6 3 2 4 2 4 11 41 4 3 1 3 13 10 13 5 3 1 1 2 2 4 1 2 2 2 5 8 12 3 3 2 2 3 14 6 5 3 2 1 1 1 1 1 1 1 2 3 29 2 2 1 2 3 2 7 4 4 8 3 1 2 2 1 4 2 2 1 0 0 0 2 1 1 2 2 1 3 3 8 5 3 1 7 6 3 7 16 3 7 4 4 1 2 2 3 2 1 1 19 36 6 7 8 4 8 22 100 12 12 8 32 35 3 4 8 58 2 5 7 3 9 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 1 1 2 2 1 1 1 2 3 4 7 6 13 16 57 32 20 4 4 2 1 2 1 1 0 1 1 0 0 1 1 1 3 5 2 4 6 15 11 21 31 2 4 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 tq 1H J 10 18 | 74 72 m 3H | 72 72 t 1H J 81 | 69 68 m 2H | 64 63 t 1H J 53 | 62 62 q 1H J 13 | 53 53 dd 2H J 8 36 | 52 51 t 2H J 9 | 44 43 dt 2H J 8 53 | 29 29 s 5H | 24 23 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(Cc1ccco1)c1ccc2c(c1)CCC2=O | ir: 12 15 20 22 18 11 4 10 16 27 44 19 33 9 3 10 11 7 26 13 38 10 41 27 10 30 15 10 9 3 3 16 22 7 7 20 73 20 10 10 7 1 4 10 8 2 6 16 25 59 38 9 8 17 46 27 11 1 5 11 6 16 49 22 27 12 19 47 49 12 20 15 25 4 16 9 7 10 18 9 4 5 32 24 13 10 27 19 9 8 48 39 4 34 30 41 14 7 12 13 10 11 11 9 1 11 14 5 0 4 10 6 2 27 11 9 1 8 15 25 90 30 16 5 19 14 10 9 3 7 9 3 4 10 15 16 21 68 14 12 23 12 11 1 2 8 10 6 11 100 23 36 98 31 44 14 8 9 5 2 4 9 12 78 67 16 6 3 5 8 4 0 4 9 4 0 4 8 3 1 5 7 3 1 5 7 3 1 5 7 3 1 5 6 2 2 6 6 2 2 6 6 2 2 6 5 1 2 6 5 1 3 7 5 1 3 7 5 1 3 7 4 1 4 7 4 1 4 7 4 0 4 7 3 0 4 7 3 1 4 7 3 1 5 6 3 1 5 6 3 1 5 6 2 2 5 6 2 2 6 5 2 3 7 6 1 3 6 6 2 5 7 6 2 11 16 20 5 5 8 9 5 6 24 38 20 39 97 61 49 89 29 11 8 6 8 4 4 6 7 4 2 5 6 2 2 5 5 3 2 5 5 2 2 5 5 2 3 6 5 2 3 6 5 1 3 6 4 1 3 6 4 1 3 6 4 1 3 7 4 1 4 7 4 1 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 2 5 6 3 2 5 5 2 2 5 5 2 2 5 5 2 3 5 5 2 3 6 5 2 3 6 4 1 3 6 4 1 3 6 4 1 4 6 4 1; 1HNMR: 77 76 d 1H J 83 | 74 73 t 1H J 16 | 69 68 dt 1H J 8 20 | 67 67 dd 1H J 22 82 | 64 63 ddt 1H J 9 16 51 | 62 62 dd 1H J 16 52 | 46 46 d 2H J 9 | 31 30 m 2H | 29 29 s 3H | 26 26 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 | ir: 1 2 1 1 1 2 1 2 1 1 5 2 2 3 4 15 9 4 6 2 6 24 67 11 1 1 2 1 1 2 1 0 1 5 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 12 35 8 2 4 4 1 1 1 1 2 1 1 1 1 3 8 1 2 1 2 1 3 10 3 4 27 7 3 1 1 1 2 2 2 3 2 1 1 1 1 1 2 2 2 5 7 15 1 1 1 1 1 1 1 1 1 1 4 40 4 2 30 2 6 1 2 1 2 3 2 15 11 2 4 2 2 1 1 1 1 1 1 1 1 1 1 0 8 36 14 4 10 16 6 6 9 1 4 5 2 2 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 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 1 0 1 1 1 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 2 1 1 3 6 3 100 11 1 2 2 2 3 2 0 21 61 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 m 2H | 78 77 m 2H | 77 76 m 2H | 76 76 dq 2H J 14 109 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(CCCCC(CO)CCCCC(C)(C)C(=O)O)C(=O)O | ir: 2 1 2 1 1 1 2 2 2 2 4 5 14 3 4 8 5 4 5 5 17 16 100 62 7 14 3 3 3 3 3 2 3 3 1 1 1 2 2 1 1 1 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 2 2 1 1 2 2 1 1 3 3 4 6 22 17 6 2 2 2 7 7 4 4 16 17 8 4 6 2 2 5 2 3 3 1 1 2 1 1 2 2 1 1 2 2 1 4 4 5 4 6 7 9 5 5 8 7 5 2 4 2 1 1 2 2 4 4 2 2 1 1 1 1 1 1 2 2 2 4 3 30 21 1 2 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 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 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 1 2 2 2 2 3 3 8 10 5 2 1 1 2 1 0 3 3 7 3 27 61 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 35 34 t 2H J 57 | 25 24 t 1H J 57 | 17 16 m 4H | 15 13 m 10H | 13 11 m 16H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C(=O)NCCc1cccc(-c2nc(=O)c3ccccc3s2)n1 | ir: 6 3 4 5 11 8 2 2 4 5 3 2 3 1 1 2 3 1 1 4 4 5 4 7 6 7 12 15 38 19 6 6 4 2 3 7 5 4 10 34 91 100 35 16 15 9 15 29 15 12 5 6 2 2 2 2 1 1 4 6 4 1 1 3 7 6 2 3 3 1 5 18 4 2 3 2 1 2 2 31 7 4 2 3 1 5 6 10 2 2 2 4 1 2 3 3 1 2 2 2 1 4 3 1 1 4 14 5 2 2 3 5 3 8 7 12 6 4 5 8 20 10 10 12 6 6 8 4 12 7 5 8 13 6 8 12 6 39 8 3 4 6 4 4 9 20 16 43 35 9 15 13 44 5 12 21 6 18 11 1 2 2 2 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 1 2 1 1 1 1 1 0 1 2 1 1 2 3 1 1 4 4 4 1 2 3 3 4 4 16 12 15 15 43 97 10 2 1 2 1 2 2 1 1 2 2 1 1 2 2 2 2 5 11 5 25 11 10 12 28 7 9 2 2 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 dd 1H J 16 68 | 79 79 dd 1H J 17 72 | 78 78 dd 1H J 69 77 | 77 76 m 2H | 76 75 td 1H J 17 69 | 72 71 dq 1H J 10 77 | 64 63 t 1H J 62 | 34 33 m 2H | 33 32 q 4H J 70 | 30 29 td 2H J 9 56 | 12 12 t 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(CN(C)Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1 | ir: 7 8 25 17 57 9 5 12 36 21 10 17 5 3 17 23 16 14 7 6 3 6 6 6 6 4 2 6 5 6 7 11 22 16 8 6 5 7 11 29 16 23 61 33 9 18 10 3 4 9 7 3 3 4 4 2 12 13 17 6 4 3 4 7 5 2 9 28 12 7 8 3 5 29 28 12 14 27 6 3 2 4 3 4 5 4 5 9 13 58 15 6 2 3 3 5 7 5 5 3 2 4 7 3 19 3 4 3 1 3 5 3 2 3 2 2 2 3 5 16 4 6 5 4 4 3 6 4 7 4 4 3 2 3 6 14 10 22 14 7 3 6 19 56 37 13 10 34 6 7 11 73 32 11 4 7 8 36 4 3 6 14 3 4 3 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 2 2 1 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 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 5 2 6 8 20 14 70 51 15 5 0 18 11 4 3 2 3 2 1 3 3 2 1 3 6 34 4 5 6 17 26 19 5 4 6 15 100 46 10 1 2 3 3 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 95 95 s 1H | 79 79 m 2H | 76 75 dd 1H J 13 79 | 74 74 m 2H | 73 72 m 3H | 73 73 s 4H | 70 69 m 1H | 69 68 dd 1H J 14 79 | 52 52 dt 1H J 16 27 | 51 50 dt 1H J 13 24 | 40 40 s 2H | 37 37 t 2H J 14 | 37 36 s 2H | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2nc3c(o2)CN(c2ncccc2C#N)CC3)c1 | ir: 2 8 10 27 12 41 13 4 8 9 8 6 2 3 1 2 2 8 46 8 4 3 2 9 3 3 2 10 5 5 23 5 4 1 5 6 8 2 5 74 80 13 12 32 11 10 59 16 6 2 4 7 4 3 3 2 1 5 3 0 1 2 4 31 6 3 8 5 9 2 3 3 10 3 2 1 2 2 3 3 2 4 13 18 7 4 4 7 7 18 6 56 10 4 1 3 4 19 10 5 3 3 3 2 2 2 5 7 7 6 3 2 3 2 5 4 20 10 5 3 4 2 2 8 11 3 32 22 5 5 35 55 6 6 22 37 8 8 34 9 13 53 39 21 40 9 34 16 2 2 2 3 2 4 11 97 6 1 1 2 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 2 1 61 3 2 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 2 4 2 2 2 3 1 4 4 6 4 11 5 25 100 44 6 13 5 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 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: 84 84 dd 1H J 20 37 | 78 78 ddd 1H J 12 22 99 | 78 77 dd 1H J 20 68 | 77 76 m 1H | 75 74 dd 1H J 76 98 | 73 72 m 2H | 48 48 s 2H | 40 40 m 2H | 29 28 m 2H | 24 24 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cc1cccc(NC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)n1 | ir: 3 2 3 2 3 4 3 2 4 3 3 6 14 11 4 4 3 3 5 9 20 14 54 54 20 11 5 3 7 2 7 5 4 5 3 3 3 0 7 23 26 42 11 15 40 8 12 12 31 8 7 4 4 4 3 1 10 4 2 2 6 1 2 1 13 7 8 10 13 5 3 1 3 2 5 1 11 10 5 28 12 23 5 3 2 1 3 2 1 5 1 6 5 3 2 3 5 4 5 7 7 2 1 2 2 3 4 7 20 9 4 5 9 4 1 1 2 3 2 3 7 2 2 2 7 3 2 4 2 6 2 3 2 1 1 1 3 4 3 6 6 5 29 66 44 3 11 7 47 4 30 25 27 10 2 10 38 8 19 7 3 1 3 29 2 0 1 1 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 2 2 1 1 2 3 3 2 1 3 3 2 5 3 15 6 19 100 54 9 2 3 2 3 3 4 8 75 6 0 1 2 0 0 1 2 2 0 1 2 2 7 49 17 5 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 80 79 m 2H | 76 75 m 2H | 75 74 t 1H J 78 | 72 71 m 2H | 70 69 dq 1H J 10 77 | 66 65 s 1H | 44 43 ddd 1H J 37 63 114 | 43 42 ddd 1H J 37 63 114 | 38 37 td 1H J 7 66 | 28 28 dd 2H J 9 68 | 25 24 dtd 1H J 37 64 139 | 23 22 dtd 1H J 37 64 139 | 21 20 dh 1H J 70 143 | 10 9 d 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O | ir: 9 6 4 8 21 17 7 10 4 4 6 4 2 3 2 3 12 19 11 2 1 1 1 2 3 5 4 3 2 5 7 10 13 17 12 7 3 3 2 7 7 47 100 14 28 58 18 51 43 16 9 6 6 7 8 2 5 4 4 2 6 6 3 9 7 8 4 2 5 5 2 1 7 9 19 13 9 12 13 3 4 8 13 4 3 1 18 2 2 2 1 2 5 5 11 11 6 14 5 3 11 4 5 6 6 8 17 4 3 2 1 3 6 7 2 2 6 5 11 12 5 2 0 3 10 4 2 4 10 11 11 25 88 39 10 8 70 56 24 7 7 9 4 6 6 7 33 14 20 25 16 6 39 46 37 40 11 7 7 4 4 10 22 47 6 4 4 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 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 3 1 1 1 1 2 2 3 3 2 2 3 2 4 6 12 22 28 100 53 33 24 9 5 4 2 2 1 1 0 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 87 87 t 1H J 9 | 83 82 dd 1H J 16 83 | 76 74 m 3H | 73 73 m 2H | 73 72 dd 1H J 15 75 | 51 51 t 2H J 9 | 43 42 q 2H J 71 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(OCc2ccccc2)c(C(F)(F)F)cc1F | ir: 12 10 9 6 16 16 4 8 10 4 0 2 4 3 2 3 3 3 2 2 3 3 1 2 2 1 1 2 2 1 2 5 3 1 1 3 4 3 6 7 29 2 2 2 3 2 1 3 2 0 2 2 1 0 1 3 2 0 2 2 1 0 1 3 2 0 4 8 4 7 4 2 1 1 1 3 2 3 14 7 2 1 2 2 1 1 2 2 2 4 2 2 1 1 3 5 7 2 9 8 1 2 2 2 4 3 2 2 1 6 5 1 1 1 2 2 1 3 4 2 0 2 3 1 0 2 4 11 4 2 2 1 1 2 4 6 1 2 2 1 1 2 5 13 4 2 3 1 8 2 2 2 2 3 4 6 20 10 3 1 1 2 2 7 3 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 0 0 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 2 1 2 3 1 1 1 2 2 1 1 3 4 7 5 100 25 4 2 3 1 1 1 2 1 1 1 1 1 1 1 2 1 9 51 3 1 1 1 1 1 1 1 2 5 47 47 7 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 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 74 74 ddt 2H J 9 16 67 | 74 73 m 2H | 74 72 m 2H | 65 65 d 1H J 43 | 51 51 t 2H J 8 | 38 38 d 2H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CO)(CO)NC(=O)c1ccn2c(CC3CCC(F)(F)CC3)c(C(F)(F)F)nc2c1 | ir: 14 15 16 17 24 11 5 11 11 9 11 6 5 6 5 9 14 10 5 10 8 12 10 9 18 15 12 30 28 18 18 7 5 7 6 5 3 4 3 6 3 1 7 12 32 100 59 15 3 8 6 6 3 11 4 3 6 4 3 2 9 6 4 3 7 5 8 7 2 3 3 3 4 9 4 3 3 4 6 4 4 3 5 21 5 6 10 8 7 30 59 30 7 4 10 22 35 39 60 32 83 23 0 5 9 10 4 12 7 8 3 4 8 3 3 7 11 5 2 5 9 12 5 7 7 7 10 11 9 7 3 4 13 3 1 3 3 1 1 3 22 2 18 48 15 8 8 11 26 23 7 3 4 2 2 2 2 1 1 2 2 1 2 2 3 2 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 3 2 1 2 2 1 1 2 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 3 2 2 3 3 6 3 7 5 2 4 7 6 15 16 5 3 5 16 35 23 35 88 15 45 64 6 6 4 4 3 2 3 3 4 3 3 2 5 7 8 18 22 9 4 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 88 87 d 1H J 78 | 79 79 d 1H J 17 | 75 74 dd 1H J 13 77 | 68 68 s 1H | 48 48 t 2H J 56 | 38 38 dd 2H J 57 115 | 36 35 dd 2H J 57 115 | 29 28 d 2H J 57 | 21 20 m 1H | 21 20 m 1H | 20 18 m 6H | 17 16 m 2H | 15 14 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H]1CC[C@@H](O)CC1)c1ccc(-c2cccc(F)c2)nc1 | ir: 6 6 1 4 4 2 3 6 2 2 1 1 0 1 0 1 1 1 0 1 1 3 11 1 2 0 1 2 2 11 1 1 2 2 1 2 3 1 7 16 100 36 5 3 3 2 2 15 13 4 1 0 2 2 6 2 9 9 3 1 1 1 0 1 2 2 7 10 3 13 5 8 7 2 0 0 1 2 1 2 7 2 1 2 3 5 71 14 12 2 6 2 1 1 1 1 3 1 1 0 1 1 3 4 4 1 2 5 2 3 5 3 1 1 1 1 2 2 3 2 1 2 2 9 10 7 2 3 3 2 2 3 4 32 9 2 2 2 40 6 16 4 5 3 3 2 17 6 4 3 57 12 5 5 7 10 2 1 1 4 9 3 2 11 7 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 1 1 1 0 1 2 4 1 1 2 2 2 3 3 2 3 8 7 13 64 8 8 6 4 5 8 5 33 10 3 3 1 2 1 1 1 2 1 1 3 4 4 11 27 3 2 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; 1HNMR: 90 89 d 1H J 20 | 81 80 dd 1H J 19 83 | 79 78 d 1H J 84 | 78 77 m 2H | 75 75 m 1H | 74 74 d 1H J 88 | 72 71 m 1H | 38 37 tdt 1H J 42 59 68 | 37 36 dtt 1H J 36 62 86 | 29 28 d 1H J 59 | 18 16 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(C)C(=O)O)ccc1N | ir: 3 3 4 5 5 6 5 12 10 9 4 7 6 11 4 6 6 6 7 7 10 43 26 8 6 5 3 3 3 2 2 3 2 2 2 3 3 2 3 3 3 4 3 4 3 2 3 2 3 3 2 2 2 4 7 15 6 3 3 2 2 2 3 3 3 3 3 4 3 3 3 3 3 3 3 3 6 7 15 6 4 4 3 3 2 3 3 4 3 3 2 3 3 3 5 3 3 4 3 4 4 2 3 3 3 3 3 2 2 2 2 2 3 3 3 2 2 3 3 2 3 4 3 3 3 3 4 3 3 5 3 3 2 2 2 2 2 2 3 3 3 3 15 8 16 2 3 4 2 3 4 3 3 10 9 23 39 15 4 4 2 3 2 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 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 3 3 3 3 2 3 3 4 8 8 6 3 3 3 3 4 2 0 41 35 9 5 2 1 3 3 3 7 21 4 2 1 3 3 1 1 5 6 0 100 27 5 7 4 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 71 70 m 1H | 69 69 m 2H | 39 39 s 2H | 38 38 m 1H | 38 38 s 4H | 15 15 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](Oc1c(N)ncc2c(C3=CCCNC3)coc12)c1c(Cl)ccc(F)c1Cl | ir: 1 1 2 3 0 1 1 2 3 2 1 1 1 1 1 1 1 1 1 2 0 1 1 1 2 1 1 1 0 1 1 0 1 1 0 0 1 2 6 1 1 3 3 1 1 1 0 1 0 1 1 0 1 3 5 1 9 8 2 2 2 0 1 2 1 1 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 0 1 0 1 0 0 0 2 2 1 0 0 0 0 4 1 3 3 12 3 1 2 1 1 2 1 1 2 2 1 0 1 1 1 1 1 1 3 1 2 1 0 0 0 0 2 0 1 0 3 0 0 0 0 1 1 8 1 1 1 1 13 20 7 2 1 0 1 6 1 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 0 2 1 1 1 3 2 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 3 36 3 1 0 0 0 0 0 0 1 1 100 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 78 77 s 1H | 74 73 m 2H | 62 61 m 4H | 40 40 dq 2H J 11 40 | 31 30 m 3H | 23 23 tdt 2H J 10 36 47 | 18 18 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(C(C)(C)CCO)c(O)c1 | ir: 4 3 3 3 1 3 3 3 3 3 3 2 3 5 7 5 2 4 3 2 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 3 2 1 1 2 1 1 2 2 2 1 2 2 2 1 2 3 2 2 2 4 4 3 3 6 7 6 6 4 2 2 6 8 4 2 4 7 6 10 31 19 20 20 25 26 10 49 27 16 20 22 7 6 4 7 4 2 3 2 2 2 2 3 2 2 5 4 3 2 2 2 3 2 3 7 4 3 4 3 3 2 1 2 3 2 3 3 4 2 2 2 2 4 3 3 3 2 1 2 2 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 12 7 2 0 2 24 24 5 2 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 3 3 4 6 8 6 18 19 7 5 2 3 2 5 8 100 61 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 66 66 m 1H | 64 64 d 1H J 23 | 43 43 s 1H | 37 36 td 2H J 52 65 | 24 24 t 1H J 52 | 23 23 s 3H | 22 22 s 3H | 19 19 t 2H J 65 | 14 14 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(-n4cnc5cccnc54)cc3)CC2)c(C)c1 | ir: 19 10 6 6 6 3 7 7 12 2 6 6 6 4 3 7 7 18 11 6 5 4 1 1 2 6 7 17 24 18 9 12 9 4 6 17 29 31 45 63 15 11 6 4 6 7 5 6 3 4 3 8 17 54 26 22 27 24 4 1 4 10 17 11 6 13 4 6 6 16 16 13 11 7 8 3 2 5 1 1 2 2 7 6 7 3 5 8 28 17 6 3 3 2 2 2 5 8 8 52 17 6 11 4 8 12 8 4 8 4 16 28 11 8 48 8 8 8 8 13 24 8 21 20 9 13 8 4 2 9 13 5 34 6 4 14 14 17 40 20 14 13 9 6 12 12 10 6 6 16 10 15 9 7 12 42 9 2 2 6 2 0 3 2 3 0 1 1 1 1 1 1 0 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 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 3 1 1 2 3 5 4 6 7 3 3 7 5 6 7 21 26 38 100 83 27 5 6 4 2 2 2 2 1 1 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 86 dd 1H J 22 38 | 84 83 s 1H | 80 79 dd 1H J 22 66 | 79 78 m 2H | 78 78 m 2H | 76 75 d 1H J 81 | 74 74 dd 1H J 38 68 | 72 71 ddd 1H J 9 23 81 | 71 70 m 1H | 39 38 ddd 2H J 57 84 123 | 35 34 ddd 2H J 57 84 123 | 32 31 p 1H J 58 | 24 24 s 2H | 23 22 s 3H | 23 22 m 2H | 20 19 ddt 2H J 59 86 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCC(CCC(=O)O)C1 | ir: 4 5 7 9 15 66 5 9 15 9 50 10 17 16 5 5 9 8 18 25 46 35 21 34 28 16 12 9 8 4 3 7 4 3 3 4 3 3 4 7 7 7 4 4 3 5 4 4 4 3 3 4 4 3 4 3 4 3 4 3 2 4 3 10 4 2 3 4 4 3 4 4 6 6 11 12 3 24 17 18 12 12 8 4 5 4 3 5 4 3 6 7 6 4 4 5 7 3 8 7 5 5 4 7 5 6 6 9 3 7 6 28 6 10 1 15 25 16 8 7 8 6 11 6 6 5 5 4 9 4 3 5 19 35 7 8 5 7 3 5 7 7 17 37 13 17 8 4 4 4 34 6 3 5 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 3 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 3 4 3 4 4 4 4 3 4 8 9 5 4 6 6 5 5 7 12 9 7 6 3 2 5 7 4 1 14 23 100 95 10 0 8 7 4 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 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: 41 40 q 2H J 66 | 38 37 m 1H | 36 36 ddd 1H J 53 72 122 | 35 34 m 2H | 24 23 dt 1H J 90 156 | 23 22 m 1H | 22 22 m 1H | 20 19 ddt 1H J 51 73 125 | 19 17 m 2H | 16 15 dtd 1H J 64 90 134 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Br)cc1C=O | ir: 1 0 1 2 3 5 1 1 0 1 1 1 1 1 3 6 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 2 14 9 2 0 1 3 3 1 1 1 1 0 1 1 1 0 1 1 1 0 6 8 12 3 14 19 12 4 2 1 1 1 1 1 5 8 34 13 3 1 1 1 0 0 1 1 1 0 1 3 2 1 1 1 0 1 2 1 0 4 19 24 6 2 2 11 5 1 1 1 1 1 2 30 8 2 1 1 0 1 2 1 1 1 3 1 3 5 28 1 1 1 1 1 1 1 1 2 2 1 1 1 0 1 1 1 1 1 1 1 4 14 1 1 1 8 100 24 6 1 2 2 2 2 1 1 1 1 1 4 8 2 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 2 5 2 3 1 1 1 1 1 1 1 1 1 2 3 15 28 27 35 41 21 11 2 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 78 d 1H J 26 | 75 75 dd 1H J 25 76 | 73 73 dq 1H J 10 75 | 25 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1ccc2c(C3CCC3)[nH]n(Cc3ccccc3)c-2c1 | ir: 0 3 7 6 2 5 11 8 3 6 7 3 3 4 9 5 6 8 6 3 2 12 18 10 9 8 12 8 15 33 14 6 9 15 7 3 6 10 16 5 74 14 9 1 5 7 5 0 3 5 4 1 9 10 10 24 22 7 8 0 3 7 3 5 23 100 55 19 15 8 5 3 5 5 3 4 4 10 6 5 4 4 2 2 3 5 2 2 5 12 3 4 5 5 1 4 8 5 6 7 8 18 16 6 9 7 2 3 7 6 17 13 10 19 9 5 5 6 8 7 8 5 1 4 5 2 1 5 9 3 13 10 7 7 11 35 8 3 5 5 4 6 22 66 15 5 9 16 7 4 28 50 8 9 10 86 15 3 4 5 4 1 3 4 3 4 27 5 3 0 2 5 2 0 2 4 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 1 4 3 1 1 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 4 3 1 2 4 3 1 2 4 5 1 4 15 16 4 5 7 10 12 8 42 39 99 17 32 26 11 9 7 4 3 3 5 2 1 3 5 2 2 4 6 2 2 5 6 6 3 9 15 15 27 14 6 3 2 4 3 2 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4; 1HNMR: 79 79 dd 1H J 10 91 | 73 72 m 5H | 70 69 s 1H | 65 64 m 2H | 49 48 s 2H | 30 29 pd 1H J 11 48 | 20 19 m 2H | 18 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)F)cc1Oc1ccc(F)cc1CO | ir: 0 9 10 4 2 14 5 4 3 3 2 2 2 3 3 4 2 3 2 3 6 3 3 9 6 34 5 3 3 4 2 3 2 2 12 6 2 2 1 3 2 4 18 5 9 4 6 32 5 5 6 7 7 29 75 89 17 16 10 0 2 3 9 3 1 2 6 19 8 6 3 1 2 6 2 1 2 2 7 5 11 3 3 13 4 4 5 9 14 26 4 20 7 13 9 13 7 9 19 9 4 3 6 13 24 5 2 2 17 3 3 1 1 8 10 2 1 2 2 4 8 8 3 4 4 2 4 7 4 2 1 1 1 1 0 2 4 13 16 12 2 1 3 4 13 14 11 4 3 7 9 6 6 24 100 45 7 3 3 5 20 26 7 14 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 2 0 1 2 1 2 2 7 7 2 17 58 50 17 23 21 14 4 96 99 25 33 11 5 4 5 2 1 2 2 3 2 4 5 4 7 11 19 16 5 4 2 1 1 2 1 1 1 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 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 d 1H J 111 | 77 77 m 1H | 75 75 t 1H J 65 | 74 74 dq 1H J 9 20 | 72 71 ddt 1H J 9 24 121 | 70 69 ddd 1H J 24 87 101 | 69 68 dd 1H J 46 87 | 61 61 dd 1H J 13 68 | 61 60 d 1H J 14 | 46 46 dd 2H J 8 58 | 29 28 t 1H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CSc1ccc2nnc(-c3cccs3)n2n1)N1CCCCC1 | ir: 5 20 5 5 6 4 5 4 10 4 3 8 5 4 3 8 6 8 3 6 5 3 3 3 3 3 3 3 3 3 6 3 3 4 3 7 4 4 5 9 5 6 8 4 4 3 9 4 4 3 5 45 24 74 36 53 8 4 6 7 7 5 5 3 3 3 3 3 3 4 3 3 4 3 3 3 3 3 3 3 3 5 4 4 4 8 8 4 5 12 4 6 4 5 13 4 5 8 11 7 5 5 11 4 3 5 14 11 12 14 9 13 67 29 0 10 14 8 11 13 11 5 19 15 10 20 10 8 6 4 5 4 9 30 13 6 7 3 3 10 8 19 60 16 6 4 4 4 4 5 9 7 5 5 4 3 3 5 14 4 3 3 3 3 3 3 3 2 3 6 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 3 4 4 4 5 7 13 15 9 5 6 5 4 7 24 65 17 100 59 22 18 7 5 4 5 3 2 3 4 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 80 79 d 1H J 86 | 78 77 dd 1H J 16 62 | 77 76 dd 1H J 17 50 | 76 75 d 1H J 84 | 73 73 dd 1H J 50 63 | 39 39 s 2H | 34 34 dd 4H J 41 52 | 16 15 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1c(CBr)c(Br)c(=O)n1-c1ccccc1 | ir: 6 4 1 6 5 4 1 5 7 3 2 9 7 5 3 4 5 3 1 4 6 3 2 5 5 3 4 12 11 18 9 8 15 14 9 11 20 11 47 63 27 25 16 16 13 3 5 5 5 1 3 6 6 10 3 5 3 0 3 5 8 1 4 6 3 4 10 22 12 8 9 11 4 4 6 8 4 7 21 7 15 22 8 7 3 2 4 4 1 2 4 4 4 2 5 5 1 3 5 5 5 18 10 10 2 4 6 4 3 4 12 6 6 6 8 7 5 5 5 5 2 4 8 4 4 5 6 3 2 5 10 48 7 12 27 31 9 15 6 4 4 4 9 15 33 21 16 6 3 4 7 5 5 3 89 27 3 5 4 1 7 5 3 1 3 5 3 1 2 5 3 0 2 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 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 4 4 2 1 4 3 1 2 4 3 1 2 4 3 2 3 6 4 3 5 6 6 2 4 5 5 4 5 22 35 13 27 100 57 17 7 7 5 4 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 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1; 1HNMR: 75 75 m 2H | 75 74 m 2H | 74 73 m 1H | 40 40 s 2H | 39 38 q 2H J 82 | 13 12 t 3H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(CN(Cc2cc(-c3ccc4[nH]nnc4c3)ccc2F)C[C@H]2CCCN2)cc1 | ir: 1 1 2 2 4 6 3 4 8 9 6 2 1 3 4 7 3 8 9 2 1 3 6 2 31 10 9 10 5 2 1 1 1 2 3 1 3 5 7 3 3 5 7 4 11 13 12 4 3 10 5 9 6 6 23 21 14 16 5 2 2 8 3 3 10 6 14 3 7 8 6 2 9 5 1 1 1 1 4 2 4 9 6 5 8 6 4 11 4 6 6 3 7 4 2 4 3 16 2 3 7 6 6 4 7 2 10 24 7 14 6 18 6 5 3 5 9 5 23 4 2 4 3 6 10 6 3 2 3 4 8 7 5 2 1 5 2 1 1 1 2 3 7 13 6 2 4 13 7 21 4 0 8 6 6 53 3 1 1 1 1 3 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 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 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 4 6 11 28 62 15 7 5 3 3 3 4 2 1 2 1 1 1 1 1 2 3 8 30 100 10 5 3 4 6 40 11 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 83 83 d 1H J 21 | 81 80 d 1H J 103 | 79 78 dd 1H J 21 102 | 77 76 ddd 1H J 8 19 32 | 75 75 ddd 1H J 22 39 82 | 73 72 ddt 2H J 9 35 81 | 71 71 m 1H | 70 70 m 2H | 39 38 m 2H | 37 36 m 2H | 33 33 dt 1H J 24 59 | 31 31 ddddd 1H J 18 29 36 46 57 | 30 29 m 1H | 29 28 ddt 1H J 25 48 132 | 27 26 dd 1H J 36 118 | 25 24 dd 1H J 37 119 | 18 16 m 3H | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1cscc1-c1ccccc1 | ir: 1 1 1 1 0 1 1 1 1 1 1 0 3 6 9 7 2 2 1 1 2 3 1 1 1 0 1 2 2 3 5 7 7 6 2 1 2 2 9 16 16 24 11 4 2 2 2 2 1 3 4 2 2 3 8 3 33 76 22 13 6 2 3 3 2 4 7 9 9 2 16 2 2 5 3 0 3 2 5 1 1 1 0 0 1 1 1 0 2 3 13 2 1 2 12 1 0 1 1 1 2 1 3 6 3 1 0 1 1 4 3 5 2 1 1 2 2 1 2 2 4 4 3 7 6 6 2 2 2 2 2 2 5 1 3 17 11 22 100 20 22 18 20 33 33 52 38 8 3 4 12 6 9 3 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 1 2 1 3 2 1 1 2 2 3 3 3 4 2 3 1 4 3 11 29 28 64 69 12 23 14 10 1 2 2 2 3 4 6 2 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 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 16 | 75 74 m 2H | 74 73 m 3H | 68 68 d 1H J 16 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(-c2c(CO)n(C)c(=O)c3cc(OCc4ccccc4)ccc23)ccc2c1CCCO2 | ir: 3 2 2 4 19 8 6 4 1 3 5 3 2 2 6 2 4 15 2 1 2 2 2 1 1 2 1 2 2 2 10 4 4 8 4 1 2 3 6 11 14 7 2 1 1 8 25 3 1 2 1 1 1 9 12 9 3 2 3 2 2 4 4 4 6 7 9 2 21 5 4 2 1 2 3 1 1 2 2 2 1 2 3 3 8 7 17 13 23 32 8 6 5 3 1 5 4 5 3 2 1 1 0 1 2 1 2 2 2 1 0 3 8 4 1 5 4 2 4 4 2 3 4 14 9 5 8 5 2 4 1 3 4 2 5 6 5 3 1 9 6 5 15 3 3 2 11 4 2 1 9 15 8 5 3 7 2 74 0 0 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 1 1 2 3 3 4 5 2 3 0 4 4 7 5 11 15 26 100 24 16 9 4 5 3 4 81 15 2 1 1 1 1 1 1 0 0 0 1 1 0 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 26 | 75 75 d 1H J 89 | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 72 72 d 1H J 86 | 70 70 dd 1H J 27 89 | 67 67 d 1H J 88 | 51 50 d 2H J 9 | 48 48 d 2H J 58 | 42 41 m 2H | 36 36 s 3H | 36 35 d 1H J 57 | 30 29 m 2H | 25 25 s 2H | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(Cc1ccc(OCCn2c(N3CCCCC3)nc3ccccc3c2=O)cc1)C(=O)O | ir: 2 3 3 3 3 3 4 4 5 7 8 6 4 5 5 5 6 18 9 5 7 67 28 2 4 6 3 2 2 2 3 4 9 6 4 3 3 3 2 2 2 3 4 9 5 4 5 20 4 4 3 3 2 3 3 14 8 5 2 3 2 3 3 3 4 3 3 4 8 5 7 4 4 5 5 6 10 4 13 37 7 4 7 8 2 3 5 6 16 7 3 2 3 3 2 3 3 4 4 3 3 3 2 2 2 2 4 3 4 5 7 4 5 2 5 5 6 4 3 3 6 11 4 2 4 4 8 3 5 6 3 2 3 3 4 6 3 3 4 3 4 9 3 3 6 28 18 21 52 6 3 3 8 3 10 4 3 0 8 2 3 5 4 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 6 2 2 3 3 3 3 6 9 5 9 15 10 5 3 3 3 3 3 3 47 100 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 94 94 s 1H | 82 82 dd 1H J 13 79 | 77 77 ddd 1H J 13 69 83 | 76 76 dd 1H J 13 85 | 75 74 ddd 1H J 13 70 82 | 72 71 dq 2H J 12 90 | 68 68 m 2H | 43 43 t 2H J 61 | 42 41 t 2H J 61 | 41 41 t 1H J 64 | 38 37 dq 1H J 64 114 | 36 36 dq 1H J 64 115 | 34 34 m 4H | 31 30 ddt 1H J 9 64 141 | 29 28 ddt 1H J 9 64 141 | 18 17 m 6H | 12 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(CCN(C)C(=O)c2ccc(-c3cccc(F)c3)s2)c1 | ir: 7 7 7 6 4 5 5 4 2 2 2 2 4 3 2 3 4 2 5 4 6 3 3 3 3 7 7 6 9 22 28 7 6 4 4 4 9 15 7 7 15 22 11 7 10 20 80 52 13 8 6 3 5 6 2 4 6 4 2 0 4 13 2 5 12 20 23 20 18 9 9 6 4 5 4 4 2 7 6 6 5 8 16 32 6 3 3 3 4 7 13 6 6 4 3 2 2 2 3 4 5 2 2 2 3 2 9 4 3 3 2 5 4 4 2 3 5 8 3 5 11 20 32 18 10 7 7 5 9 4 4 2 2 1 2 2 3 2 2 6 59 13 4 3 3 8 5 2 5 21 5 10 10 10 56 23 6 1 2 3 13 10 3 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 3 3 3 3 3 2 2 2 4 9 14 13 44 100 57 27 5 4 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 ddd 1H J 11 22 71 | 76 75 d 1H J 70 | 75 74 m 2H | 73 73 dt 1H J 21 121 | 72 72 t 1H J 76 | 71 70 dddd 1H J 13 22 79 102 | 70 69 ddq 1H J 9 20 77 | 68 67 ddd 1H J 12 21 73 | 67 67 tt 1H J 9 22 | 38 38 s 2H | 36 35 t 2H J 59 | 30 30 s 2H | 30 29 tt 2H J 9 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1(C(=O)O)CCC12CCC2 | ir: 1 1 1 1 1 1 1 1 3 3 2 1 1 2 5 3 3 12 6 5 9 11 36 100 27 23 9 7 5 3 3 1 1 2 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 2 2 2 2 4 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 3 12 6 8 27 12 10 4 6 2 1 2 3 3 2 2 2 10 2 6 3 2 1 2 2 2 2 2 3 3 6 8 4 7 4 2 1 2 1 2 4 4 3 1 1 5 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 2 2 2 4 6 2 1 2 1 1 2 44 6 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 3 1 1 1 1 1 0 1 11 5 3 1 1 1 0 1 1 1 0 9 48 16 4 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 23 23 t 2H J 71 | 20 19 m 2H | 19 18 t 2H J 71 | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C | ir: 3 20 16 16 17 13 9 9 13 15 18 10 15 6 14 6 11 8 4 5 5 3 4 2 3 5 2 5 2 1 2 1 2 4 3 5 3 2 1 1 2 2 5 7 6 4 3 2 3 3 4 5 4 9 11 6 5 6 3 1 4 3 2 1 2 3 2 10 5 3 7 4 13 6 18 6 4 12 6 39 47 7 4 12 25 36 78 30 41 21 28 32 23 17 21 12 5 8 10 9 8 5 7 5 3 2 7 3 10 5 1 2 4 2 5 6 9 8 6 6 5 8 17 4 5 5 3 7 5 5 9 3 1 4 3 4 2 1 1 1 1 1 1 3 3 2 3 1 3 3 5 8 7 4 2 14 3 1 1 1 1 1 1 3 2 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 1 0 0 0 0 0 0 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 2 1 2 3 7 4 4 3 4 5 2 6 15 15 17 27 33 43 6 9 12 7 13 100 45 40 10 4 2 3 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 3 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 70 70 d 1H J 20 | 70 69 m 4H | 68 67 d 1H J 84 | 42 41 m 1H | 40 39 m 2H | 38 37 m 1H | 37 36 m 1H | 35 35 m 1H | 34 34 t 1H J 57 | 27 27 t 2H J 81 | 23 23 s 2H | 22 22 s 3H | 21 20 m 3H | 19 17 m 4H | 17 16 dq 2H J 72 145 | 15 14 dq 2H J 73 143 | 9 8 dt 12H J 72 174 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(CCCC)c1ccccn1 | ir: 1 1 0 3 9 2 1 0 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 1 2 0 0 1 3 2 0 1 1 2 3 2 2 3 18 41 8 3 2 2 1 1 1 1 1 1 2 2 2 34 32 10 2 1 2 4 1 1 0 1 6 3 0 2 5 13 3 2 3 1 1 1 0 1 1 10 3 2 3 3 1 0 0 0 0 1 2 6 1 1 1 1 2 1 2 1 0 3 5 2 1 8 4 9 2 7 3 5 2 2 2 2 5 2 5 6 7 2 1 1 1 1 1 1 1 2 1 2 2 2 26 35 12 6 5 3 1 0 1 1 2 1 2 4 7 2 2 1 1 17 6 1 7 51 2 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 0 0 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 2 3 5 2 5 4 3 3 3 3 6 12 12 6 18 100 43 7 5 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 19 43 | 76 75 m 2H | 71 71 dd 1H J 17 73 | 29 28 m 1H | 19 18 dtd 2H J 70 95 150 | 16 15 dtd 2H J 69 95 150 | 15 12 m 8H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC[C@H](C=O)NC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cccn12 | ir: 1 0 1 1 2 0 0 1 1 1 0 0 0 0 1 1 0 0 1 1 1 1 1 1 4 2 13 14 2 2 1 1 1 1 1 1 1 1 1 2 2 5 5 4 4 7 13 56 100 26 4 3 1 2 1 1 1 2 1 1 1 1 0 0 1 2 3 6 1 1 3 2 2 3 3 2 1 2 3 3 3 2 2 0 1 1 0 0 1 1 6 1 1 1 1 3 1 1 0 0 1 1 1 19 2 1 3 4 4 1 1 2 1 4 25 4 7 3 3 6 2 4 3 3 1 1 1 4 0 0 0 0 1 1 2 6 3 6 4 13 33 12 8 2 2 2 5 55 14 23 9 3 1 1 1 4 27 5 12 10 4 2 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 0 0 1 0 2 1 1 1 3 1 2 1 1 2 3 3 2 6 7 2 6 7 20 7 11 17 3 9 4 1 1 1 1 0 1 0 0 1 1 1 2 1 2 1 3 2 10 8 43 8 3 2 1 1 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 96 dt 1H J 8 57 | 92 91 dd 1H J 13 82 | 76 76 d 1H J 77 | 74 73 tt 1H J 52 78 | 72 71 t 1H J 82 | 70 69 m 3H | 55 54 t 2H J 47 | 43 42 dq 1H J 59 79 | 28 28 s 2H | 19 18 dtdd 1H J 9 60 90 137 | 17 16 dtdd 1H J 9 59 90 137 | 15 13 m 4H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CN(C(=O)OC(C)(C)C)Cc2ccc(-c3ccc(F)cc3)nc21 | ir: 7 5 6 13 19 23 11 5 12 18 35 55 18 8 2 5 4 3 4 5 4 2 2 1 1 2 3 2 5 4 2 1 2 8 5 2 34 54 13 45 19 3 2 4 2 6 9 3 16 90 49 35 27 50 35 9 8 13 8 2 3 5 9 4 1 1 2 4 12 8 6 7 1 1 3 4 1 2 2 2 0 0 1 2 1 0 5 10 5 6 6 9 4 4 7 14 4 3 5 2 0 2 10 6 4 5 13 9 8 12 6 2 3 2 7 7 11 26 59 61 24 14 16 15 3 9 8 10 9 12 12 26 27 12 17 9 100 27 33 20 11 2 4 4 5 7 35 84 15 20 51 42 52 42 6 2 2 5 11 2 1 2 4 32 5 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 1 1 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 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 2 1 3 5 8 3 3 4 5 5 2 3 10 8 5 10 16 93 16 57 59 25 21 15 7 10 7 3 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 78 77 m 2H | 76 76 d 1H J 90 | 73 73 dt 1H J 8 88 | 72 71 m 2H | 50 49 dd 1H J 8 153 | 48 48 dd 1H J 8 153 | 42 41 dd 1H J 46 128 | 40 39 dd 1H J 46 130 | 35 34 qt 1H J 46 70 | 15 14 s 8H | 14 13 d 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1CCC2(CC1)CCN(c1ccc(N)cn1)CC2 | ir: 11 8 15 7 14 13 5 14 6 6 6 5 8 8 3 3 7 3 2 1 1 1 2 1 1 1 2 1 3 3 2 2 3 2 3 2 10 3 3 2 2 1 1 1 2 2 1 1 1 2 2 1 3 7 25 2 3 2 1 1 1 1 1 3 2 8 1 2 3 3 13 1 1 1 1 1 1 1 1 3 20 4 4 1 4 2 1 1 3 3 5 2 1 1 1 2 1 2 2 3 1 2 2 3 3 4 4 11 3 2 2 3 4 3 2 3 1 1 1 1 3 3 2 4 2 2 4 2 2 1 2 1 1 4 2 2 1 2 2 3 11 6 2 4 22 4 2 2 2 2 4 3 13 2 6 9 100 13 9 2 2 2 1 9 2 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 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 0 0 1 1 0 0 1 1 0 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 3 6 2 3 1 2 2 3 2 5 12 3 2 12 3 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 38 2 2 1 0 1 1 1 1 2 0 14 16 5 2 2 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 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 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 80 d 1H J 19 | 69 68 dd 1H J 19 85 | 67 67 d 1H J 85 | 40 40 s 2H | 37 36 s 2H | 36 35 m 4H | 23 22 d 2H J 72 | 20 19 m 1H | 17 14 m 11H | 14 13 ddt 2H J 63 81 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(Sc2cccnc2)cc1 | ir: 0 1 3 4 2 1 1 1 3 4 3 3 2 4 3 1 1 2 1 5 16 61 73 55 4 2 2 2 1 1 1 1 1 9 5 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 9 6 7 2 1 0 1 1 2 5 1 1 1 0 2 4 2 1 1 1 2 3 2 13 34 9 5 3 1 0 1 2 7 10 3 4 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 4 4 1 5 24 19 3 0 3 6 1 0 2 5 8 2 1 1 0 0 1 1 0 0 1 1 0 4 6 2 16 13 22 4 3 1 6 6 8 4 11 5 4 2 1 3 3 1 1 1 1 1 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 2 3 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 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3 9 17 12 13 1 1 2 3 0 2 4 42 100 59 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 85 85 dd 1H J 13 20 | 85 85 ddd 1H J 14 21 37 | 79 79 m 2H | 75 75 dt 1H J 20 68 | 74 74 m 2H | 73 73 dd 1H J 40 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCCC)c1 | ir: 2 3 4 4 4 3 3 3 3 2 4 3 1 3 3 2 3 4 10 9 9 10 9 3 3 3 2 2 5 3 3 3 9 4 4 7 4 7 8 29 14 30 21 5 9 3 4 9 21 4 2 2 2 7 9 5 3 3 2 1 2 5 5 3 8 3 9 8 11 8 30 4 6 3 4 3 4 5 3 7 4 3 2 4 5 2 1 2 9 11 3 1 3 2 2 2 3 4 4 2 4 5 3 3 3 9 2 8 9 5 0 3 7 14 3 4 9 4 7 9 4 4 10 10 7 3 3 3 2 5 3 4 5 4 8 5 7 3 3 8 10 8 12 18 62 16 37 30 49 10 8 33 19 13 5 14 3 2 1 3 5 2 4 21 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 3 3 2 3 7 6 4 3 4 3 4 2 3 6 15 16 13 21 100 20 6 3 3 3 3 2 1 2 3 2 3 2 2 1 2 2 4 3 3 5 10 44 8 12 6 7 8 4 4 4 3 3 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 75 75 t 1H J 21 | 74 73 m 4H | 70 69 ddt 1H J 8 17 83 | 68 68 dt 1H J 8 17 | 64 64 t 1H J 49 | 41 40 t 2H J 64 | 37 36 s 2H | 34 33 s 2H | 32 31 td 2H J 49 56 | 29 28 tq 2H J 9 83 | 27 27 td 2H J 8 83 | 19 18 p 2H J 66 | 16 15 tt 2H J 54 70 | 15 14 h 2H J 69 | 14 13 m 4H | 10 9 t 3H J 70 | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N(C[C@@H]2CCNC2)C(c2ccc(Br)cc2)=NC12CCN(Cc1ccccc1)CC2 | ir: 1 4 3 3 8 3 5 3 4 3 2 3 8 4 4 5 6 9 7 2 8 3 3 4 3 2 3 2 4 3 6 7 10 8 9 13 26 8 6 13 17 3 4 5 5 6 5 10 6 4 2 4 3 5 23 20 23 13 6 5 10 5 24 0 5 6 16 10 10 2 9 2 5 7 3 4 4 5 9 15 9 3 6 3 12 8 4 18 4 12 4 4 2 3 3 3 3 5 3 18 7 10 5 5 3 13 12 7 19 13 12 5 5 20 12 11 4 5 5 4 6 8 6 8 8 34 4 4 6 4 6 7 4 4 4 34 8 5 7 4 4 24 16 34 5 3 3 7 5 5 61 5 5 2 2 3 2 1 2 2 2 3 2 3 2 2 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 4 3 5 3 3 3 6 4 4 18 16 14 100 15 7 6 2 4 4 2 2 2 3 2 2 2 3 3 3 4 6 28 36 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 78 m 2H | 76 75 m 2H | 73 72 m 5H | 42 41 m 1H | 39 39 m 1H | 35 35 s 2H | 31 30 m 3H | 30 29 m 1H | 29 27 m 4H | 25 25 tt 1H J 30 40 | 25 24 ddd 2H J 39 67 119 | 23 22 dpt 1H J 21 40 62 | 22 21 ddd 2H J 40 66 121 | 20 19 dtd 1H J 19 42 132 | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1cc(F)c(OCc2c(-c3ccc(OC)nc3)csc2C(F)(F)F)c(F)c1 | ir: 2 3 1 1 3 6 7 2 14 4 4 3 1 3 2 9 5 1 2 2 7 3 3 1 1 1 3 5 5 9 6 2 2 4 6 16 14 1 1 3 4 17 22 8 3 5 10 2 2 2 5 4 4 1 2 3 2 9 10 1 5 2 5 8 18 13 7 10 11 17 8 13 5 16 100 25 8 3 3 7 2 2 1 1 1 7 29 13 4 4 27 10 5 11 7 2 10 13 29 52 29 16 2 6 26 8 2 6 34 18 3 8 15 19 8 10 22 16 3 7 13 8 10 23 26 11 4 13 2 5 3 15 19 4 4 5 2 5 11 8 8 9 9 5 4 6 8 8 45 5 2 2 1 0 1 6 3 0 1 1 4 2 1 1 1 0 2 16 2 1 9 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 5 4 10 4 3 12 14 14 9 14 11 5 6 9 10 31 40 45 66 79 36 28 18 11 3 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 82 d 1H J 19 | 78 78 s 1H | 76 75 dd 1H J 20 81 | 68 67 m 3H | 55 55 s 2H | 42 41 q 2H J 66 | 40 39 s 2H | 29 29 ddt 2H J 8 74 83 | 27 26 m 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. |
COC(=O)Cc1cc(C)cc(S(=O)(=O)Cl)c1 | ir: 17 11 13 9 4 8 15 7 0 35 43 24 16 10 12 6 6 13 14 28 14 22 16 8 5 10 13 20 17 25 15 35 32 27 12 6 7 11 10 3 6 11 10 2 6 12 9 3 6 14 12 5 16 12 8 1 7 13 8 2 8 19 13 13 50 34 27 6 14 15 6 4 9 11 7 4 10 12 5 4 10 13 7 100 98 12 8 4 11 13 6 16 23 23 27 8 14 10 6 8 13 9 12 7 17 10 2 7 13 8 3 7 12 8 4 9 21 10 18 25 18 11 5 15 12 27 27 35 32 22 10 14 13 9 5 10 12 5 6 9 11 9 14 28 22 22 11 11 12 4 6 11 10 4 5 10 8 3 6 15 8 4 6 11 7 2 6 11 7 2 7 11 7 2 7 11 6 3 7 11 6 3 8 10 6 3 8 10 5 3 8 10 5 4 8 9 5 4 9 9 4 4 9 9 4 5 9 8 4 5 10 8 3 5 10 8 3 6 10 7 3 6 11 7 2 6 11 7 2 7 11 6 2 7 11 6 3 7 10 6 3 7 10 5 3 8 10 5 4 8 9 5 4 8 9 5 4 9 9 4 5 9 9 4 5 10 8 4 6 10 8 4 6 12 9 4 8 12 12 4 10 14 9 9 11 55 55 22 15 15 13 7 10 12 7 6 8 11 6 4 8 10 6 4 8 9 5 4 8 9 5 5 9 9 5 5 9 8 4 5 9 8 4 5 9 8 4 6 9 7 4 6 10 7 3 6 10 7 3 6 10 7 3 7 10 6 3 7 10 6 4 7 10 6 4 7 9 6 4 8 9 5 4 8 9 5 5 8 8 5 5 8 8 5 5 9 8 5 5 9 8 4 6 9 7 4 6 9 7 4 6 9 7 4 6 10 7 3 7 10; 1HNMR: 78 78 tt 1H J 9 21 | 77 77 t 1H J 22 | 71 71 tt 1H J 9 20 | 37 36 s 3H | 36 36 t 2H J 9 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)n1nc2cc(C(F)(F)F)ccc2c1N | ir: 4 4 5 5 7 6 5 4 6 14 14 17 4 14 4 5 4 4 4 4 5 3 3 13 15 7 5 5 3 3 3 3 3 6 4 2 2 3 4 2 2 3 2 3 3 3 3 2 3 3 3 2 3 4 22 4 3 5 3 3 3 2 2 2 3 4 3 3 10 3 3 3 3 3 3 2 3 3 3 15 3 4 3 8 10 8 3 3 6 3 3 2 3 2 2 2 3 3 9 8 8 3 2 2 5 3 2 3 3 4 0 17 5 3 4 2 3 2 4 3 3 3 5 6 3 2 2 2 4 13 2 5 3 3 2 3 3 2 20 2 2 3 3 3 4 10 2 3 3 3 3 3 4 5 6 7 5 24 61 37 8 4 5 20 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 3 2 2 3 2 2 3 3 4 2 2 3 3 3 5 5 7 10 10 6 4 3 2 3 2 2 3 3 2 2 3 3 2 2 4 37 6 4 3 3 2 2 3 4 4 2 7 18 100 7 6 4 3 3 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; 1HNMR: 82 82 d 1H J 112 | 77 77 dp 1H J 9 18 | 74 73 m 1H | 73 72 s 2H | 45 44 q 2H J 60 | 15 14 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)[nH]c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(-c3ccccc3Cl)c2c1=O | ir: 5 7 8 10 2 6 9 5 8 4 19 10 4 3 6 5 3 8 8 4 6 3 3 2 2 3 2 2 4 2 2 1 1 2 4 1 2 2 2 4 9 12 12 17 7 14 21 4 5 3 2 2 2 1 2 2 2 2 2 2 2 3 5 2 3 5 3 2 2 2 3 4 3 2 3 4 2 1 2 2 3 2 3 2 5 4 3 4 7 6 2 2 2 2 2 3 2 2 2 7 5 4 2 3 6 5 4 2 2 7 10 3 5 8 6 3 4 6 8 7 8 6 5 3 2 2 3 6 3 9 4 5 3 5 3 5 7 18 4 4 4 2 2 1 1 2 2 2 8 8 8 100 4 0 1 3 2 0 11 53 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 7 15 23 12 2 2 2 1 2 2 1 1 2 1 1 1 2 2 2 2 2 1 1 2 4 4 5 28 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 dd 1H J 13 62 | 75 74 dd 1H J 14 71 | 74 73 ddd 1H J 15 62 69 | 73 72 td 1H J 14 70 | 38 38 m 5H | 36 35 m 5H | 35 35 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1 | ir: 4 2 0 1 2 1 1 1 1 5 2 35 36 17 22 9 2 1 1 1 1 1 1 1 10 5 2 1 1 1 2 6 11 5 6 40 20 9 3 3 3 3 2 0 1 2 8 16 4 4 1 0 5 58 7 7 4 2 1 1 1 5 13 21 12 5 4 1 5 12 3 2 1 2 1 0 5 9 20 100 11 13 6 10 26 10 1 6 46 7 20 40 11 73 48 3 2 4 10 15 15 3 2 3 2 2 3 8 5 2 2 1 1 1 1 2 3 5 19 19 2 6 5 11 9 49 7 1 2 1 2 2 3 3 1 1 1 1 1 1 0 1 1 1 1 4 61 19 6 3 5 2 5 2 1 1 1 1 1 1 5 2 0 1 1 1 1 1 0 1 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 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 3 4 5 4 3 1 2 2 5 3 8 24 44 40 35 17 8 5 5 3 3 1 2 1 1 1 1 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 75 74 m 2H | 37 37 t 4H J 44 | 35 35 t 4H J 43 | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@H]2CNCCO2)CC1 | ir: 5 5 4 5 2 2 3 3 5 4 5 4 5 6 5 5 33 3 5 6 11 5 6 8 7 4 4 2 2 5 5 1 1 4 5 13 16 10 5 11 6 38 33 17 53 12 14 19 15 15 13 2 9 8 88 53 9 44 63 20 92 9 7 15 10 8 16 47 7 8 3 2 5 10 4 3 5 8 26 26 40 7 2 5 20 7 4 6 6 3 3 3 15 15 5 4 3 5 3 4 3 5 9 11 0 17 16 10 12 9 48 100 44 25 21 7 8 6 5 4 6 5 4 3 5 5 21 4 23 8 4 2 6 3 3 6 8 12 6 3 3 3 2 3 4 5 50 19 48 76 18 32 61 27 32 18 14 8 2 3 2 5 57 6 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 2 4 7 1 4 4 2 3 2 3 3 4 14 12 25 28 45 16 4 1 4 3 2 1 4 2 2 2 2 3 5 7 12 8 16 40 13 8 13 32 52 55 16 4 7 4 2 1 3 2 0 0 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 83 83 s 1H | 77 77 d 1H J 22 | 74 73 d 1H J 80 | 73 73 dd 1H J 21 80 | 38 37 m 2H | 37 36 ddd 1H J 21 41 114 | 34 33 t 4H J 47 | 30 28 m 4H | 27 26 m 6H | 19 19 tt 1H J 42 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)COc1cccc2c1OCC2=O | ir: 5 4 4 4 10 6 3 3 3 4 7 3 1 1 1 2 3 3 2 4 3 23 2 4 11 28 3 1 2 2 2 5 5 2 2 3 5 21 8 6 3 2 1 6 2 2 9 100 48 2 2 2 2 1 1 2 2 3 2 2 2 6 2 2 7 5 6 8 4 4 3 2 4 9 8 30 3 1 3 2 1 1 2 4 5 2 2 3 1 1 2 2 1 2 15 3 2 2 6 6 3 5 7 5 2 1 2 1 1 2 3 2 1 4 5 2 2 29 3 3 3 5 5 9 15 8 14 6 7 4 9 3 3 34 4 5 2 2 3 7 29 4 3 7 26 11 4 1 2 3 57 2 3 1 2 1 1 0 15 1 1 2 1 0 1 2 1 1 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 2 1 1 1 2 2 2 3 3 2 2 1 4 3 4 3 5 2 4 3 0 24 36 10 17 17 51 6 4 1 2 2 2 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 dd 1H J 18 81 | 72 71 t 1H J 81 | 70 69 dd 1H J 18 82 | 50 49 s 2H | 48 47 s 2H | 43 42 q 2H J 66 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C#N)c(NC(C)C)cc1OC | ir: 4 6 9 5 4 4 8 6 4 6 3 15 8 12 13 12 12 7 4 7 7 7 9 5 6 4 2 3 3 1 1 3 3 1 2 3 3 1 2 11 11 9 10 13 3 1 2 3 4 1 2 3 2 1 2 3 2 0 2 6 4 3 7 4 5 5 8 14 19 11 5 5 4 7 5 4 4 2 3 4 2 4 6 3 2 1 2 2 1 1 2 2 1 1 2 2 1 3 3 6 4 8 7 3 2 2 3 2 1 2 3 3 3 7 7 4 3 6 9 10 3 4 6 3 4 7 8 4 6 8 5 5 3 4 7 13 8 4 3 2 2 3 5 7 16 15 2 2 2 3 6 64 65 40 43 6 2 4 2 1 1 3 6 6 2 3 2 0 2 3 2 0 1 3 1 0 2 3 1 0 2 4 7 4 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 3 2 3 2 1 2 3 2 1 2 3 3 2 5 14 11 2 11 91 38 8 2 5 2 1 2 3 1 1 3 3 2 1 3 3 2 2 6 7 12 37 42 100 31 18 12 13 3 4 3 2 1 2 3 3 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 71 71 s 1H | 66 65 s 1H | 55 55 d 1H J 77 | 39 39 s 3H | 39 38 s 3H | 38 37 dp 1H J 62 75 | 12 12 d 7H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1CCN(C(=O)N2CC(C(N)=O)CC(c3ccc(OC(F)(F)F)cc3)C2)CC1 | ir: 8 4 1 3 5 2 2 3 5 4 2 6 8 14 53 21 33 22 10 9 9 12 7 8 6 5 2 7 5 6 11 18 22 9 77 7 30 34 8 7 15 4 6 3 2 3 3 2 2 5 4 8 5 13 8 35 18 0 6 5 3 1 2 4 2 1 2 3 4 6 3 5 3 1 2 6 4 7 11 5 2 2 2 3 1 2 3 2 3 3 6 8 3 11 4 15 17 13 21 72 20 33 23 8 6 15 10 17 4 7 6 7 3 7 16 11 16 13 8 10 5 11 5 6 5 4 8 3 4 5 3 3 2 3 7 5 4 3 3 4 7 10 6 9 78 7 8 18 28 17 9 52 12 8 4 4 4 21 16 6 3 4 3 0 1 3 1 0 1 3 1 0 1 3 1 0 1 3 2 3 2 5 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 4 5 4 4 2 4 7 8 5 6 22 11 9 10 53 10 7 4 4 2 2 2 2 1 1 2 2 2 2 5 3 11 17 3 4 1 1 2 2 1 2 3 4 4 100 35 6 2 2 3 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 72 71 m 2H | 71 71 m 2H | 65 65 s 2H | 40 40 dd 1H J 52 118 | 38 37 m 4H | 36 35 dd 1H J 48 119 | 34 34 ddd 2H J 47 74 117 | 31 31 m 1H | 28 28 tt 1H J 49 71 | 27 26 p 1H J 48 | 22 21 dt 1H J 72 144 | 21 20 ddt 2H J 47 73 120 | 20 19 dt 1H J 71 142 | 19 18 ddt 2H J 46 73 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCNCC1F | ir: 1 1 2 1 3 1 2 1 2 2 3 3 10 2 11 8 6 2 1 4 2 4 3 22 1 2 2 1 1 3 6 11 9 5 3 2 5 2 2 2 2 3 3 1 5 23 9 100 12 1 2 3 2 5 11 1 2 3 4 1 2 1 1 2 3 2 12 6 3 2 1 2 10 11 2 2 7 2 3 1 5 1 1 1 3 1 1 1 1 1 1 1 2 2 3 1 1 1 1 1 1 1 1 2 1 5 1 2 2 1 2 18 0 3 5 2 1 19 21 8 2 3 2 2 6 2 3 3 13 8 3 5 2 6 9 9 3 2 1 1 1 1 1 1 4 5 14 7 10 2 3 3 4 1 2 3 3 2 9 4 5 2 6 43 4 0 1 2 1 0 1 2 1 0 1 1 1 0 1 5 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 5 2 1 1 1 1 3 2 1 9 4 2 7 6 4 4 5 3 1 1 1 1 2 1 2 2 4 2 3 4 11 11 59 9 7 21 9 14 9 5 1 1 2 5 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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: 100 100 s 1H | 83 82 t 1H J 49 | 80 80 s 1H | 78 77 s 2H | 74 73 dd 1H J 22 52 | 67 66 dd 1H J 22 122 | 47 47 t 1H J 23 | 46 46 t 1H J 24 | 34 33 m 2H | 32 30 m 4H | 30 29 dddd 1H J 16 26 43 130 | 24 23 dddd 1H J 18 35 44 141 | 22 21 dddd 1H J 18 35 44 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CC(C)(C)N(C)CCO | ir: 19 11 7 15 34 61 100 51 30 45 22 20 31 5 10 8 9 5 2 7 10 9 9 9 13 2 2 5 6 3 3 6 6 3 19 16 14 1 5 7 6 2 3 6 5 1 4 6 5 5 6 9 24 11 9 8 5 1 5 11 5 1 5 8 5 2 6 7 5 4 9 12 8 9 11 15 26 51 45 52 18 15 11 15 43 76 24 76 74 52 23 23 26 7 11 16 16 10 12 6 7 5 14 13 12 9 12 10 59 25 20 9 4 6 7 4 2 7 7 6 2 5 7 4 6 12 8 4 4 10 8 12 10 11 10 4 2 4 5 2 1 5 5 2 2 4 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 3 5 4 0 3 6 3 0 3 5 3 1 6 8 3 0 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 1 4 4 1 2 4 4 1 2 5 4 1 2 5 4 1 3 6 5 2 3 5 4 1 3 5 3 0 3 5 3 0 3 5 3 1 3 5 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 5 5 2 2 4 4 2 2 4 4 1 2 5 4 4 3 6 4 2 3 5 4 1 3 5 5 3 6 22 10 7 5 6 4 1 4 5 4 5 47 28 68 8 4 5 2 1 4 8 16 11 5 5 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1; 1HNMR: 37 36 dt 2H J 45 54 | 32 31 t 1H J 54 | 29 28 t 2H J 46 | 23 23 s 3H | 22 22 s 1H | 14 14 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(Cc2ccccc2)sc2c1C(c1ccccc1)CNC2 | ir: 2 2 1 1 3 4 3 2 3 5 3 3 2 1 1 2 9 2 1 4 8 2 2 2 2 3 2 2 4 2 8 22 20 7 5 3 4 5 5 18 26 9 12 13 12 11 6 3 3 3 2 2 1 1 2 6 3 3 5 3 1 0 3 8 17 20 7 15 6 11 3 2 6 2 1 3 3 3 6 2 2 1 1 1 1 1 2 1 4 6 2 1 2 1 2 6 1 5 6 2 1 2 2 1 1 1 2 1 3 5 4 3 3 12 82 21 15 6 3 3 3 3 4 2 4 5 17 10 8 5 2 4 2 3 11 29 4 5 3 1 1 5 23 15 8 5 6 5 3 2 2 8 9 3 2 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 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 2 1 2 2 2 1 1 3 4 3 3 11 8 9 23 100 25 9 5 3 2 4 2 2 2 2 2 1 2 1 2 2 2 4 44 49 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 11H | 43 43 t 1H J 27 | 42 41 m 2H | 40 39 s 2H | 34 33 ddd 1H J 26 45 126 | 31 31 ddd 1H J 26 45 126 | 30 29 tt 1H J 35 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(C)nc12 | ir: 2 2 2 3 2 1 1 2 2 1 0 1 3 5 4 3 2 2 2 2 2 1 8 8 4 5 6 9 3 2 3 3 2 2 2 2 2 2 2 3 2 4 6 6 3 0 3 3 2 3 1 3 2 2 2 3 3 6 4 5 32 2 3 5 10 21 23 11 7 23 30 9 8 1 6 18 10 4 5 2 1 0 4 3 2 1 2 2 4 3 4 3 8 1 12 12 12 9 15 7 0 10 15 10 21 5 5 8 8 25 41 14 12 27 14 7 11 20 18 13 8 5 9 6 12 9 9 4 10 6 11 4 3 5 4 3 4 3 2 2 1 1 2 6 3 30 12 38 2 5 1 0 1 2 1 0 2 21 6 0 1 1 1 1 1 4 2 9 1 4 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 2 2 1 2 3 4 8 13 6 5 2 7 10 21 12 12 12 12 2 14 68 100 29 15 29 54 24 11 8 9 7 3 3 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 89 88 s 1H | 84 83 dd 1H J 21 32 | 77 77 ddd 1H J 21 70 101 | 77 76 d 1H J 33 | 75 74 ddd 1H J 32 48 70 | 69 69 m 1H | 50 50 d 1H J 7 | 43 41 m 2H | 32 31 m 2H | 26 25 s 2H | 18 17 m 2H | 13 12 t 3H J 63 | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1(C)N=C(c2ccccc2)OC1C | ir: 13 7 5 5 11 13 10 13 15 14 15 23 15 12 5 6 5 6 7 5 1 1 1 1 1 1 2 2 8 16 26 6 11 2 1 1 3 6 10 10 100 61 8 2 6 3 1 0 1 1 2 2 2 1 1 0 1 1 1 1 1 1 1 3 3 2 2 1 4 9 5 3 2 10 23 17 9 7 7 3 10 12 14 7 2 1 1 1 1 1 0 1 1 1 2 3 2 1 5 2 2 2 2 1 1 1 2 3 6 6 6 12 17 7 10 6 18 17 5 6 3 7 10 7 16 47 19 3 4 3 3 5 4 9 22 3 2 2 3 4 38 78 8 12 23 21 11 4 3 0 1 1 1 0 1 1 1 0 0 1 4 4 1 1 1 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 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 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 1 0 1 1 4 1 1 1 1 1 1 2 1 3 4 8 9 38 13 7 17 43 38 9 3 2 2 3 3 2 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 79 m 2H | 76 75 m 1H | 74 74 m 2H | 54 53 qq 1H J 16 58 | 38 38 s 2H | 16 16 d 3H J 14 | 14 14 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1 | ir: 2 2 3 3 6 3 1 2 2 2 2 3 4 7 4 4 3 3 1 1 2 2 2 2 2 1 2 4 11 5 2 1 1 1 1 1 1 1 1 1 2 6 8 3 17 12 5 2 2 1 1 2 1 1 15 5 3 1 1 2 1 1 1 2 1 1 1 6 4 3 2 4 2 2 4 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 4 3 5 3 1 2 1 2 2 1 1 2 2 1 1 2 2 6 8 2 1 2 3 6 1 1 1 1 1 4 2 1 1 2 1 1 2 6 4 4 1 3 3 2 1 1 1 1 1 2 11 16 2 5 8 14 10 2 3 5 100 8 2 1 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 16 9 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 5 4 2 3 3 4 8 7 6 5 2 3 9 43 2 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 82 s 1H | 78 77 dd 1H J 46 77 | 75 74 dd 1H J 22 121 | 73 72 ddd 1H J 22 77 100 | 70 69 m 2H | 69 68 tt 1H J 21 121 | 63 63 d 1H J 73 | 60 59 dq 1H J 58 73 | 53 53 s 2H | 18 18 d 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(CC(C)C)c1ccc(-c2ccnc(OC)c2)c(OCC2CC2)c1 | ir: 14 20 11 11 10 11 11 11 12 11 11 10 10 11 11 11 10 11 11 11 12 12 11 10 10 11 11 14 11 10 11 10 15 15 15 13 12 11 11 10 12 10 11 11 12 12 12 10 11 10 10 11 14 12 20 13 12 11 11 10 11 11 11 15 11 11 15 12 15 18 22 13 16 15 14 11 13 12 11 10 11 12 11 11 11 14 11 11 15 13 23 12 11 11 11 11 15 11 11 10 11 10 11 10 11 14 12 11 11 11 11 14 14 14 12 13 14 13 13 15 13 12 12 11 11 11 12 13 15 13 11 10 10 10 11 11 10 30 10 10 13 13 12 12 43 14 14 12 13 21 11 12 14 14 15 15 11 11 12 16 12 12 11 0 18 8 10 11 10 9 10 11 10 9 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 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 11 10 10 10 10 11 11 11 11 11 10 14 16 13 14 16 13 15 100 36 24 14 13 11 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; 1HNMR: 81 81 d 1H J 46 | 75 74 d 1H J 85 | 73 73 dd 1H J 22 46 | 71 70 m 2H | 69 69 dd 1H J 7 19 | 42 41 p 2H J 64 | 40 39 m 4H | 37 36 tt 1H J 8 84 | 20 19 m 1H | 18 16 m 2H | 14 13 pt 1H J 44 62 | 12 12 t 3H J 63 | 10 9 d 3H J 65 | 9 8 d 3H J 66 | 7 6 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. |
COc1cc(Br)c2cc[nH]c2c1 | ir: 2 1 7 8 3 3 2 4 4 11 7 2 4 2 0 3 3 3 1 4 4 4 74 100 25 3 3 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 1 2 2 1 0 2 2 1 1 1 2 2 0 2 3 2 5 7 4 5 9 40 63 27 2 9 8 4 1 2 2 1 1 2 6 14 4 2 2 1 1 2 2 1 2 3 3 3 1 8 4 1 1 10 14 2 1 2 2 2 7 7 3 1 1 2 1 0 19 11 2 0 2 2 2 1 2 3 3 8 3 2 5 3 2 2 1 1 1 2 1 1 1 2 4 20 33 14 6 3 3 3 5 2 2 2 2 10 13 7 6 9 3 2 1 2 5 9 5 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 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 3 5 3 2 12 9 13 17 13 15 3 3 2 3 1 1 2 2 1 1 2 2 2 2 2 2 1 4 5 4 13 25 22 12 8 1 2 3 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 0 1 2 1 0; 1HNMR: 91 90 d 1H J 66 | 73 73 dd 1H J 38 66 | 70 70 d 1H J 21 | 69 68 d 1H J 21 | 68 68 d 1H J 36 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2nc(=O)n(C(C)C)c3cc(C(=O)O)ccc23)c1 | ir: 1 2 2 2 1 2 6 4 4 3 7 8 4 4 4 7 10 5 3 9 20 50 76 6 8 6 3 2 2 4 4 3 1 2 2 4 5 4 10 2 1 3 4 1 5 24 6 2 31 7 1 1 1 2 2 5 3 1 1 0 1 4 1 0 2 3 5 25 18 5 3 1 3 2 1 2 14 18 50 5 8 5 2 2 4 4 3 2 3 1 2 1 1 3 6 1 1 1 2 1 2 1 0 2 4 2 1 1 2 1 0 1 2 1 0 11 4 2 1 4 5 6 4 12 8 3 4 2 2 1 2 7 30 3 3 2 6 3 1 2 4 7 3 70 6 1 1 2 12 13 25 25 3 3 3 3 7 5 2 1 1 1 2 2 1 0 2 6 3 2 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 1 1 1 1 1 1 0 1 1 1 1 1 3 2 4 6 7 15 28 31 4 6 1 1 1 2 1 56 100 19 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 81 d 1H J 21 | 80 80 dd 1H J 20 84 | 79 79 d 1H J 84 | 75 74 m 2H | 72 72 m 1H | 70 70 m 1H | 49 48 p 1H J 65 | 38 38 s 2H | 14 14 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cccnc1C1(CNc2ccc(Cl)nn2)CCC1 | ir: 6 11 4 4 10 10 3 4 2 7 4 5 30 13 11 2 3 2 4 3 13 1 1 2 1 9 1 1 2 4 1 2 2 1 1 1 1 0 8 4 12 12 1 3 2 6 1 1 1 0 4 3 7 44 11 2 3 2 2 9 3 6 31 8 1 2 2 2 4 5 1 3 2 0 2 1 1 1 2 3 8 1 1 1 4 2 29 1 1 1 2 9 4 5 5 3 2 1 1 2 16 3 3 6 8 2 2 1 1 1 1 2 16 4 4 1 1 1 1 1 1 2 2 5 6 26 6 5 3 3 25 20 14 8 26 3 3 4 11 6 11 15 8 23 3 39 3 2 4 10 67 27 2 1 8 6 4 6 100 4 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 2 1 4 6 1 2 1 2 5 3 17 24 6 16 10 5 4 2 2 1 1 1 1 1 2 1 1 1 1 1 2 4 4 9 8 38 37 91 26 6 3 3 2 2 3 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 t 1H J 27 | 77 76 d 1H J 79 | 73 73 m 2H | 71 70 d 1H J 77 | 69 68 t 1H J 59 | 40 40 d 2H J 59 | 23 22 dt 2H J 83 145 | 21 20 dt 2H J 84 145 | 19 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Cn1cc(Br)c(OCC2CC2)cc1=O | ir: 3 3 26 12 3 30 7 2 1 2 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 7 3 2 3 27 31 24 4 2 8 3 2 3 6 5 2 0 1 1 1 4 2 1 9 2 0 1 3 6 5 4 17 25 25 100 14 2 3 2 1 1 30 2 1 0 1 2 1 3 3 6 35 27 3 4 2 1 1 1 2 1 2 1 1 2 2 2 8 11 43 27 3 12 16 4 2 1 1 1 1 1 4 3 1 3 3 7 4 12 19 7 3 1 1 1 1 1 4 2 1 1 1 5 14 1 1 2 7 27 15 3 4 4 3 6 3 4 2 50 41 5 2 0 0 1 1 0 2 64 5 2 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 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 0 0 0 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 3 5 2 2 3 2 2 5 9 13 11 12 26 10 33 19 11 5 2 1 0 1 1 1 1 1 1 0 1 0 1 0 0 1 0 0 0 0 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 81 81 t 1H J 9 | 60 60 s 1H | 50 50 d 2H J 9 | 40 39 d 2H J 49 | 31 31 s 3H | 15 14 pt 1H J 49 64 | 7 6 m 2H | 4 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4)cc32)c(C)c1CCC(=O)O | ir: 5 6 5 6 6 9 13 23 13 4 7 3 15 14 11 14 20 5 6 11 51 8 20 20 6 8 4 3 4 14 1 3 6 4 4 6 9 9 2 2 5 3 2 3 4 5 6 18 20 7 3 6 8 19 21 8 3 1 1 2 2 1 2 2 14 18 8 14 3 2 2 3 2 5 2 2 6 6 8 13 7 9 29 12 36 14 6 3 10 5 3 6 2 2 4 3 2 6 11 29 4 2 3 3 5 11 8 2 4 8 6 2 4 5 16 7 3 3 7 6 2 5 10 28 14 7 7 3 2 3 2 1 2 3 5 4 17 5 4 1 5 4 9 20 12 4 8 3 4 3 3 5 6 4 2 0 1 4 100 15 4 9 4 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 4 3 2 2 2 1 2 11 17 15 27 22 12 4 3 3 2 5 3 10 28 51 5 7 3 1 2 2 2 1 2 5 4 4 5 11 21 3 6 5 4 9 3 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 85 85 d 1H J 21 | 81 80 dd 1H J 22 77 | 77 77 s 1H | 76 76 s 1H | 75 75 d 1H J 77 | 74 74 d 4H J 43 | 74 73 m 1H | 47 47 s 2H | 29 28 m 2H | 28 27 m 2H | 23 23 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cl)n1 | ir: 5 27 1 2 2 2 1 1 2 3 2 2 2 2 2 5 9 7 7 29 16 9 18 12 9 6 3 3 4 1 4 5 16 17 12 53 95 49 37 50 11 16 7 1 3 4 3 1 3 5 3 1 4 3 1 0 3 4 2 1 3 10 15 49 36 17 10 6 24 9 21 3 2 2 2 1 1 1 1 1 1 1 1 2 2 17 14 12 2 2 0 1 2 1 0 1 2 3 6 8 2 2 2 2 2 1 1 1 2 1 0 1 3 2 1 1 1 1 2 2 2 1 1 1 1 1 1 3 2 3 6 2 5 5 6 6 2 2 2 2 1 4 8 4 26 21 5 2 6 100 33 12 6 2 2 3 16 72 3 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 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 2 8 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 7 5 9 18 38 10 9 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 s 1H | 68 68 s 1H | 58 58 s 1H | 38 38 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c[nH]1 | ir: 4 7 3 3 4 3 1 1 2 1 0 5 2 0 0 2 14 21 4 4 6 11 39 7 1 3 2 1 1 2 1 0 1 1 1 2 3 1 1 1 1 1 1 1 2 3 10 29 10 2 1 1 1 0 1 2 3 9 8 1 1 1 3 2 1 1 1 3 2 3 16 11 4 1 15 6 6 3 3 1 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 2 1 1 2 2 1 3 10 8 9 14 61 22 14 6 3 30 16 10 14 10 5 3 12 19 9 14 34 9 21 23 13 9 2 1 1 2 1 1 1 1 2 5 25 25 100 76 6 2 1 0 1 5 17 1 1 1 1 0 1 11 4 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 1 0 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 3 3 3 2 4 6 5 3 4 8 27 22 3 5 10 21 16 4 3 1 1 3 2 1 1 1 1 1 1 1 1 1 1 2 3 5 6 15 22 28 27 32 25 15 3 3 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 90 90 d 1H J 73 | 71 70 d 1H J 16 | 69 69 dd 1H J 17 72 | 44 43 q 2H J 64 | 22 21 m 9H | 19 18 m 6H | 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. |
Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)cc1C | ir: 3 3 2 4 9 3 4 2 3 2 3 3 7 5 2 7 7 3 4 4 11 30 41 13 8 4 5 2 4 1 1 3 6 9 7 4 3 1 2 3 6 100 16 4 1 3 1 2 9 1 1 4 7 5 25 21 14 6 4 6 1 2 10 7 5 3 2 2 4 9 10 6 2 0 3 20 6 3 7 24 9 4 6 4 2 4 2 1 2 9 3 5 4 2 4 8 6 3 2 3 8 4 4 2 4 7 8 2 2 2 2 2 2 2 6 14 8 3 3 4 2 4 3 14 2 4 7 3 3 3 8 2 1 2 2 2 1 2 5 7 23 29 15 39 7 26 15 11 3 9 21 24 28 9 3 18 5 1 1 1 2 1 28 21 4 2 1 1 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 6 14 20 30 8 5 0 2 4 1 0 21 43 2 2 0 1 2 2 0 1 1 1 1 4 3 24 5 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 s 1H | 87 87 d 1H J 19 | 79 79 dd 1H J 18 75 | 79 78 m 2H | 75 74 d 2H J 72 | 71 70 dq 1H J 10 82 | 70 69 d 1H J 75 | 69 68 m 2H | 40 39 m 4H | 31 31 m 4H | 23 23 d 3H J 10 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)C1(C(N)=O)NN=CS1 | ir: 6 7 5 3 6 4 12 5 11 10 3 8 21 14 20 20 11 7 10 6 13 5 3 6 7 9 5 3 3 12 21 38 11 1 1 4 6 3 3 5 4 1 1 3 2 0 1 4 2 0 5 11 7 0 2 4 2 0 3 5 2 0 2 4 3 2 9 8 3 1 2 4 2 1 2 3 2 4 20 11 8 5 7 25 4 4 6 12 32 2 3 3 3 5 11 9 2 2 3 3 2 2 4 7 11 15 5 2 2 2 3 2 1 3 5 15 15 17 3 4 8 7 5 4 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 5 4 5 5 10 21 7 3 3 3 1 3 6 6 1 8 38 19 44 17 0 2 3 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 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 3 2 2 2 2 1 2 2 2 1 2 2 2 3 3 4 4 1 2 2 2 1 2 2 2 2 6 10 7 3 5 9 3 2 2 2 2 1 2 2 2 1 2 2 2 2 2 4 3 3 5 4 3 3 1 3 41 32 9 100 25 39 52 16 8 4 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 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; 1HNMR: 84 84 s 1H | 74 74 s 2H | 72 71 s 1H | 32 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Sc1cccc(OCc2ccccc2)c1 | ir: 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 8 3 3 1 2 2 1 1 2 4 19 26 9 3 3 6 11 31 29 5 1 1 2 1 2 2 2 2 1 1 0 1 1 1 1 1 5 9 17 10 3 6 3 1 1 2 2 2 2 3 3 1 1 2 1 1 2 14 4 2 4 1 1 0 1 1 1 1 2 1 1 0 1 1 1 1 1 2 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 0 1 4 7 1 2 2 6 19 4 14 100 12 2 3 2 1 1 2 18 5 11 16 7 1 3 3 7 20 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 0 0 0 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 2 5 2 4 5 8 21 8 4 3 2 3 6 11 6 6 2 4 3 4 13 2 3 4 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 14 11 21 46 18 18 9 10 2 3 2 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 74 73 m 4H | 73 72 m 2H | 70 69 ddd 1H J 12 21 66 | 68 68 m 2H | 51 50 d 2H J 10 | 35 35 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(F)ccc1NCC(=O)NCc1ccccc1 | ir: 0 1 1 1 4 6 3 6 7 5 4 14 6 3 3 4 2 6 4 4 2 2 3 3 3 4 2 4 2 5 11 6 3 6 11 13 6 2 4 11 55 5 6 5 1 1 1 1 1 1 0 2 1 2 15 2 5 7 2 2 0 1 1 1 2 5 3 5 2 6 4 5 1 1 1 0 1 1 1 0 0 0 0 0 1 0 1 1 1 4 0 1 0 1 1 1 1 2 3 7 9 2 1 3 1 1 0 1 1 1 0 0 1 1 2 3 3 3 5 3 4 8 7 9 3 3 2 2 2 2 4 3 7 6 9 33 11 1 1 2 3 19 92 8 19 23 100 19 7 21 9 9 2 17 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 2 1 0 1 2 1 1 2 6 8 3 19 42 43 11 4 1 2 2 1 0 2 1 1 0 1 3 2 1 2 2 5 5 8 14 19 25 41 39 12 11 4 2 2 1 1 1 1 1 0 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 t 1H J 53 | 74 72 m 5H | 69 68 m 2H | 68 67 dd 1H J 47 78 | 63 62 t 1H J 57 | 44 44 dt 2H J 9 53 | 40 39 d 2H J 57 | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(F)c2ncc(C(=O)NCc3ccc(Cl)cc3)c(O)c2c1 | ir: 2 2 2 3 3 3 4 3 2 3 3 3 4 5 4 3 6 6 13 10 6 11 30 8 3 5 3 4 5 6 6 5 4 11 6 4 4 3 5 4 7 15 28 20 7 8 4 1 3 8 5 5 100 10 4 20 16 1 5 5 3 1 2 3 2 2 3 5 10 5 3 3 4 2 2 3 3 4 17 5 3 9 5 3 4 6 3 13 2 2 3 4 2 3 6 4 9 5 3 3 2 2 3 3 7 14 23 10 4 4 5 7 3 2 3 2 2 3 6 10 12 4 6 4 6 10 3 2 2 2 3 3 2 2 2 2 2 2 2 3 6 3 6 5 41 18 13 7 10 3 2 10 100 19 4 1 2 9 3 1 2 6 5 1 2 4 3 3 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 1 2 3 3 2 2 3 4 4 8 22 18 7 24 12 20 9 5 9 30 41 3 0 3 4 2 2 3 5 2 3 4 5 4 14 18 6 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; 1HNMR: 87 87 s 1H | 85 85 d 1H J 22 | 81 80 dd 1H J 21 122 | 80 80 t 1H J 57 | 73 72 m 5H | 45 45 dt 2H J 9 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)OC1CC(=O)CC(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12 | ir: 4 4 3 7 10 10 30 10 2 2 4 2 1 2 2 2 5 1 13 1 0 2 19 3 3 4 2 2 2 3 4 16 8 5 2 1 7 41 2 4 2 0 1 1 1 1 3 40 1 2 1 2 2 5 4 8 4 3 3 1 2 1 1 1 1 4 9 8 3 5 4 3 4 2 3 5 2 2 9 2 2 6 3 1 2 12 1 6 3 2 4 1 1 1 1 1 1 2 2 7 1 1 5 4 2 1 2 5 8 5 5 3 1 1 2 1 8 5 3 6 7 6 14 6 3 5 3 2 2 4 4 16 16 4 2 1 1 1 4 4 6 2 4 4 4 5 2 2 1 9 7 6 5 2 28 15 3 4 2 2 3 0 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 3 1 1 2 2 3 2 5 9 5 8 100 10 8 3 4 3 2 1 1 1 2 1 0 1 1 1 0 1 2 3 2 4 2 24 22 15 4 3 3 1 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 0; 1HNMR: 83 82 s 1H | 75 74 m 1H | 74 73 dd 1H J 72 79 | 73 72 m 3H | 72 72 td 1H J 7 22 | 72 71 ddt 1H J 9 19 72 | 54 53 t 1H J 55 | 41 40 m 2H | 31 30 ddd 2H J 62 139 165 | 28 27 ddd 2H J 38 62 167 | 12 12 d 3H J 53 | 12 11 d 3H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1sc(Cc2ccc(Cn3cc(C)cn3)cc2)nc1C | ir: 10 16 12 11 5 10 9 9 7 15 45 31 16 11 17 10 22 12 3 6 18 5 3 1 1 2 1 2 4 9 3 1 1 2 5 10 10 2 2 7 5 25 7 3 2 0 2 1 3 4 9 4 5 3 7 33 7 17 32 6 8 14 7 1 2 5 7 22 7 75 2 5 6 14 24 4 2 2 3 1 2 1 2 3 3 9 16 10 6 41 39 13 4 10 11 21 7 14 11 9 5 2 1 1 1 2 3 8 33 25 13 9 3 7 3 3 1 8 29 12 7 29 19 12 12 27 23 8 43 18 10 9 5 1 5 2 2 2 2 3 7 26 27 10 22 68 42 20 65 9 23 4 9 1 1 1 4 1 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 2 2 5 2 2 4 3 8 4 3 4 5 4 8 5 19 36 20 43 100 32 7 32 49 23 3 3 1 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 d 1H J 9 | 73 73 dt 2H J 9 70 | 72 72 dt 3H J 9 70 | 54 53 q 2H J 9 | 43 42 q 2H J 64 | 41 40 d 2H J 9 | 26 25 s 2H | 23 23 d 3H J 10 | 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. |
Cc1c(C(F)(F)F)c2ccccc2n(C)c1=O | ir: 1 1 2 2 1 2 3 3 2 5 5 2 1 1 2 1 0 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 8 65 100 4 1 0 1 2 1 0 1 2 1 0 1 2 2 2 1 1 1 0 1 1 1 1 1 1 1 2 2 2 2 2 3 2 1 1 1 2 1 1 1 1 0 1 1 1 0 1 3 3 3 4 3 2 8 43 7 1 2 1 1 1 1 1 3 4 1 1 1 1 1 1 1 3 2 2 2 2 2 11 5 2 1 2 1 2 2 2 2 2 2 1 1 6 6 6 8 2 1 1 1 1 1 4 5 2 1 16 9 1 1 1 5 4 1 1 1 1 1 5 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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 1 1 1 1 1 1 1 2 2 5 4 9 16 26 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 dd 1H J 15 73 | 75 75 td 1H J 16 77 | 74 73 m 2H | 38 38 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C(NO)c1ccsc1 | ir: 10 8 27 10 9 10 17 9 9 10 8 18 11 8 3 8 6 11 15 9 10 10 31 19 12 8 11 12 7 2 3 3 4 5 3 7 4 13 6 3 4 4 6 12 16 8 7 3 4 3 3 2 2 2 2 2 1 2 3 3 5 1 3 1 1 10 12 3 3 4 5 19 18 29 12 7 6 3 2 2 5 4 4 3 2 2 9 9 7 4 6 2 7 39 26 100 86 28 7 4 4 1 5 2 2 2 3 1 2 1 1 2 2 4 1 3 0 1 1 2 2 2 1 2 2 12 14 13 17 4 6 7 4 1 26 21 10 10 2 16 13 20 15 5 2 6 4 19 9 5 6 4 3 3 1 1 5 6 7 2 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 1 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 1 1 0 1 0 1 1 1 1 1 2 1 2 3 1 1 2 3 1 1 1 1 3 1 1 2 2 2 4 2 4 4 7 52 24 18 7 5 26 24 43 39 24 5 13 10 5 21 29 31 11 4 8 6 4 20 6 23 31 5 4 2 4 4 3 1 2 1 0 1 2 1 1 1 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; 1HNMR: 92 91 d 1H J 24 | 75 75 dd 1H J 16 51 | 75 74 t 1H J 17 | 74 73 dd 1H J 16 51 | 68 67 s 1H | 63 63 d 1H J 24 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(CO)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 | ir: 1 3 3 3 9 2 5 4 8 7 5 21 13 7 4 6 21 3 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 2 0 2 3 3 3 2 3 1 1 2 100 6 7 3 8 5 13 4 4 6 8 6 9 22 7 8 7 9 10 16 4 3 2 2 2 2 3 1 2 1 2 41 5 10 29 22 7 3 1 2 1 4 3 2 2 5 3 3 4 4 9 10 35 19 19 10 10 5 2 1 2 2 2 1 1 2 2 3 4 3 2 1 2 3 4 1 2 1 3 2 1 1 1 0 1 1 1 0 1 3 12 10 3 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 4 6 15 9 8 3 2 2 1 0 4 38 2 2 1 0 1 1 1 1 1 2 1 3 19 75 72 11 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 m 4H | 77 76 m 4H | 71 70 d 1H J 108 | 41 40 dt 1H J 56 112 | 39 39 dt 1H J 56 110 | 38 38 dt 1H J 56 112 | 37 37 s 2H | 29 28 t 1H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccc(CCNC(=O)OC(C)(C)C)cc1 | ir: 18 15 10 9 4 3 1 4 5 5 7 6 4 7 6 3 2 4 6 4 2 1 4 10 16 36 73 34 21 8 2 1 3 2 2 3 3 6 7 3 2 2 1 1 2 2 2 1 3 5 5 6 7 15 8 27 21 4 4 3 2 3 4 5 5 1 2 1 1 6 1 2 2 1 3 2 2 1 1 1 1 0 1 1 0 1 1 1 1 2 2 2 3 5 16 5 7 6 9 5 2 7 13 7 3 1 2 2 3 4 7 6 2 3 3 4 4 5 3 11 19 19 7 4 5 8 6 6 10 15 44 24 13 5 1 2 1 1 1 2 5 4 8 30 84 79 55 23 100 32 53 6 5 3 1 2 2 1 2 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 0 1 1 0 1 1 1 1 2 3 4 2 3 4 2 4 3 2 2 4 3 16 29 26 15 43 63 13 12 2 3 3 4 1 1 3 3 3 3 2 1 1 1 1 1 1 2 8 16 43 52 44 11 3 2 1 1 2 2 3 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 72 71 dt 2H J 8 81 | 71 70 dt 2H J 9 82 | 52 51 t 1H J 49 | 37 36 s 3H | 36 36 d 2H J 9 | 32 31 q 2H J 53 | 28 28 tt 2H J 8 52 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cn(-c2nccc3ccccc23)c2ccccc12 | ir: 12 19 1 5 20 25 1 5 17 14 9 22 14 7 12 10 11 3 0 6 11 4 23 26 29 12 5 11 6 2 2 6 6 2 6 25 35 3 8 12 40 40 20 24 44 30 10 11 11 0 9 16 5 0 6 9 4 0 9 13 5 1 4 9 5 5 11 14 15 6 8 10 7 13 14 21 9 12 19 8 4 2 7 6 7 7 8 6 2 3 7 7 16 16 18 16 1 6 25 10 2 5 19 27 2 6 19 6 1 4 8 6 27 23 12 12 11 14 17 7 3 8 33 8 1 5 7 6 14 13 9 4 2 7 18 19 5 29 29 49 5 13 12 45 100 16 39 6 4 25 17 13 19 6 11 8 8 16 15 18 4 7 4 1 5 9 13 8 3 8 3 0 4 7 3 0 4 7 3 0 4 6 3 1 4 6 3 1 4 6 2 1 5 5 2 1 5 5 2 2 5 5 2 2 6 5 1 2 6 4 1 2 6 4 1 3 6 4 1 3 6 4 0 3 6 3 0 3 7 3 0 3 6 3 0 4 6 3 1 4 6 3 1 4 6 2 1 4 5 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 6 4 1 3 6 5 1 3 6 4 1 3 7 6 2 6 11 13 17 39 40 55 29 17 61 24 1 4 7 4 2 5 7 3 2 4 5 3 1 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 4 1 2 5 4 1 3 6 4 1 3 6 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 6 3 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 4 1 3 5 4 1 3 6 3 1; 1HNMR: 86 86 t 2H J 21 | 82 82 m 1H | 82 81 m 1H | 78 78 dt 1H J 14 77 | 76 76 m 1H | 76 75 m 2H | 75 74 dddd 4H J 18 38 66 123 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C(Cl)Oc1ccc2c(=O)c3c(F)cccc3oc2c1 | ir: 3 3 3 3 4 4 3 6 5 4 4 9 17 31 24 27 31 27 36 46 75 7 8 3 8 13 7 7 6 3 4 3 4 4 3 8 7 3 5 8 7 3 3 4 4 1 5 49 100 20 4 0 3 6 5 1 8 5 3 3 3 9 5 5 7 18 9 10 7 5 6 6 6 17 6 18 10 27 19 8 10 19 13 27 39 8 4 3 5 4 2 3 6 3 2 4 3 3 2 2 3 3 2 3 4 6 3 3 3 4 3 3 11 15 2 7 10 3 2 7 6 3 2 3 3 3 4 6 4 2 2 3 9 3 2 3 3 3 5 12 24 6 5 16 56 16 8 4 3 4 4 3 15 12 4 3 4 8 8 9 3 3 15 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 3 3 3 3 3 3 4 4 4 4 4 13 56 30 23 7 3 3 4 4 2 19 33 9 3 3 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3; 1HNMR: 99 98 s 1H | 81 81 d 1H J 88 | 75 74 td 1H J 52 80 | 72 72 ddd 1H J 12 81 100 | 72 71 dd 1H J 12 78 | 71 70 dd 1H J 23 89 | 70 70 d 1H J 23 | 64 63 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1nnc2ccc(-c3c(-c4cc(F)ccc4F)nc4occn34)nn12 | ir: 4 4 5 5 3 5 7 6 8 4 4 6 5 4 4 4 5 5 4 6 5 5 4 5 7 4 5 4 4 6 9 12 16 5 4 16 64 31 8 9 4 6 5 3 4 5 13 3 9 4 6 6 5 12 100 6 4 5 5 4 10 54 14 0 6 7 6 11 24 21 7 3 5 6 4 3 5 5 5 3 5 6 13 4 7 9 50 50 32 39 8 7 11 19 6 5 8 8 5 6 10 23 7 7 5 4 5 4 4 6 8 4 4 5 5 6 6 8 8 34 38 28 11 13 23 7 6 12 12 30 18 7 11 16 4 5 6 3 3 13 6 7 32 43 8 6 8 12 12 23 8 6 7 10 4 5 4 4 4 4 5 6 6 4 4 5 4 4 4 8 5 5 4 4 4 4 4 3 4 6 5 4 4 4 4 3 4 4 4 4 4 4 4 3 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 10 6 6 6 5 4 5 6 9 7 12 17 28 72 30 25 48 54 38 14 4 7 7 4 3 5 5 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4; 1HNMR: 81 81 d 1H J 84 | 79 78 d 1H J 86 | 78 78 d 1H J 62 | 76 76 d 1H J 60 | 76 75 ddd 1H J 25 36 121 | 74 73 m 3H | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CNCCN1Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1 | ir: 1 2 4 3 3 3 9 6 1 17 18 9 8 7 5 8 6 4 2 9 2 3 1 1 2 4 1 1 6 3 6 3 2 1 12 25 100 11 5 2 1 1 1 2 21 19 9 22 16 3 1 1 4 5 3 4 21 10 6 13 8 2 1 3 5 23 36 9 8 16 2 11 3 11 3 2 5 2 3 3 3 2 4 2 2 1 1 1 5 3 4 3 5 2 1 1 2 1 12 4 4 3 2 6 3 2 1 1 4 8 42 46 3 2 5 5 4 2 2 2 2 3 6 8 4 4 6 4 9 9 9 19 4 5 3 31 14 7 21 49 15 11 4 13 2 4 4 27 40 58 16 9 12 6 55 16 7 30 9 4 2 1 2 13 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 1 1 2 1 1 2 1 1 2 1 2 1 5 17 8 25 48 40 10 4 1 2 2 5 3 1 3 1 1 1 2 1 2 4 6 72 60 6 5 2 7 74 24 19 10 5 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 d 1H J 48 | 77 77 tt 1H J 9 21 | 76 75 ddd 1H J 11 22 81 | 75 74 t 1H J 81 | 74 72 m 3H | 71 69 m 3H | 57 57 t 1H J 46 | 37 36 m 4H | 29 28 tt 2H J 8 68 | 28 27 m 4H | 27 26 d 2H J 37 | 22 21 ddt 1H J 21 38 61 | 12 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1cnc2c(c1)ncn2-c1cccc(-n2ccnc2)c1 | ir: 1 1 1 1 3 2 2 8 8 2 2 2 7 5 2 2 2 4 3 2 2 5 8 2 3 4 4 2 1 2 9 2 5 33 19 35 6 6 3 11 22 32 2 5 6 10 51 100 3 21 21 3 2 2 2 0 1 2 1 1 1 2 1 0 3 23 28 9 4 5 4 18 8 4 1 0 3 14 7 4 53 34 19 9 4 8 6 2 10 6 2 31 36 3 27 47 13 3 2 1 0 10 20 57 4 2 8 8 14 10 3 2 7 4 1 1 2 2 7 1 3 2 2 2 2 4 37 12 14 4 2 1 3 4 14 2 1 1 2 17 22 21 8 3 1 1 4 1 1 2 1 1 9 54 6 4 14 4 2 1 1 1 2 4 2 2 5 2 1 2 7 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 1 0 2 4 3 2 3 25 38 17 40 86 62 54 13 2 4 5 2 0 2 3 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 d 1H J 18 | 87 87 s 1H | 85 85 d 1H J 16 | 84 83 t 1H J 17 | 80 80 dd 1H J 17 38 | 78 78 dd 1H J 16 38 | 77 76 t 1H J 21 | 76 75 t 1H J 59 | 74 74 ddd 1H J 12 22 60 | 73 73 ddd 1H J 13 22 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1c(-c2c(Cl)cncc2Cl)noc1C1CCC1 | ir: 2 2 2 2 2 3 3 2 2 3 2 2 3 3 6 5 2 3 2 3 2 2 3 4 3 5 5 3 2 3 7 2 2 2 2 2 2 4 3 2 2 5 3 2 2 1 2 3 2 1 1 1 2 2 2 7 2 2 2 3 3 2 2 3 3 3 2 1 2 2 2 2 2 4 4 2 2 2 2 2 3 4 16 6 4 8 18 11 5 5 12 5 5 3 2 3 2 2 2 2 2 3 4 2 2 2 2 2 2 2 1 12 3 2 3 2 0 17 0 2 2 2 2 10 2 2 1 1 2 2 2 2 2 2 2 2 1 2 2 2 6 4 2 3 22 3 2 3 2 3 26 9 2 10 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 2 2 2 3 6 2 3 5 3 2 4 6 4 2 2 2 2 1 2 3 1 100 3 1 2 2 1 1 2 2 2 1 2 2 1 2 2 1 2 2 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 87 s 2H | 48 48 d 2H J 60 | 42 42 t 1H J 59 | 32 31 p 1H J 60 | 22 21 m 2H | 20 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)/C=C/CN1CCCCC1 | ir: 7 3 7 9 12 2 3 3 6 3 5 3 3 2 1 1 18 2 1 1 0 1 1 2 1 1 0 0 0 2 1 1 1 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 1 1 1 1 0 0 2 3 2 6 3 1 1 1 2 1 4 6 4 3 2 1 1 1 3 4 6 4 9 1 8 28 12 4 14 30 17 6 15 1 1 1 4 3 0 0 1 1 1 2 7 10 6 4 2 1 2 1 2 2 1 3 31 20 7 8 12 8 3 3 2 9 3 4 5 7 10 9 8 11 12 10 1 6 9 10 1 0 0 1 1 1 1 2 5 20 100 9 3 5 2 0 1 1 0 0 0 1 0 0 0 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 5 3 2 1 2 2 2 8 13 25 22 17 11 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 67 67 dt 1H J 46 154 | 58 57 dt 1H J 13 154 | 42 41 q 2H J 61 | 33 33 dd 2H J 13 46 | 27 26 m 4H | 16 16 m 4H | 15 14 m 2H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)CCCc2ccc(N)cc21 | ir: 5 10 10 8 10 4 3 2 3 4 2 3 1 1 2 1 1 2 2 1 2 5 4 1 1 2 1 2 2 2 1 1 1 2 2 2 3 3 2 2 2 4 1 2 3 1 1 1 1 2 2 1 7 12 4 1 1 1 1 1 1 1 1 1 2 2 3 3 5 2 1 1 1 1 4 1 1 1 4 5 4 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 5 7 1 1 1 1 1 1 3 1 1 1 1 1 2 2 1 2 3 1 1 1 1 2 4 1 3 4 1 1 2 1 5 1 1 1 1 0 1 1 0 1 2 1 1 1 7 11 4 3 3 2 4 29 13 10 5 1 0 1 2 3 16 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 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 2 1 2 1 1 1 1 3 7 4 4 20 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 23 2 1 1 1 0 1 1 1 1 5 100 50 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 70 70 dt 1H J 9 82 | 67 67 d 1H J 22 | 65 65 dd 1H J 21 83 | 42 42 s 2H | 35 35 s 3H | 29 28 td 2H J 7 91 | 26 25 m 2H | 20 19 tt 2H J 83 93 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCNC(=O)Nc1ccc(F)c(C(=O)O)c1 | ir: 3 2 1 1 2 2 3 2 3 2 1 2 3 6 2 2 2 4 4 4 8 5 100 10 2 4 3 3 1 2 2 1 1 2 2 7 3 2 3 4 14 6 36 5 3 4 3 1 2 2 2 1 2 3 11 21 7 1 1 1 1 2 1 1 2 2 2 2 8 2 2 1 2 2 1 1 5 3 3 50 4 0 3 2 1 1 2 2 4 4 6 2 1 2 2 2 1 1 1 1 1 1 2 2 3 15 14 3 3 3 4 2 2 2 1 2 2 5 5 2 2 3 2 3 2 1 3 3 3 2 1 1 2 1 1 1 1 1 1 2 2 3 3 4 2 2 3 5 5 11 11 88 16 9 2 2 6 2 1 1 1 1 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 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 1 1 1 2 2 3 4 2 4 13 6 2 4 3 2 1 1 2 3 19 2 2 2 2 1 1 1 2 1 2 4 6 8 16 17 5 7 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 83 s 1H | 81 81 dd 1H J 22 35 | 75 74 ddd 1H J 22 37 81 | 73 72 dd 1H J 81 101 | 65 64 t 1H J 46 | 33 32 td 2H J 46 60 | 16 16 p 2H J 62 | 14 13 h 2H J 66 | 10 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(N)c2c(c1Oc1ccc(OCc3ccccc3)c(C(C)O)c1CO)CCC2 | ir: 57 41 45 39 13 49 17 35 32 38 42 43 18 21 12 10 9 6 4 4 3 12 6 32 8 8 8 10 6 13 14 11 8 7 15 14 8 5 17 23 72 21 4 6 5 3 7 7 2 5 10 2 8 3 32 10 9 14 4 3 4 7 4 10 7 7 11 13 10 6 12 17 7 5 13 24 31 15 6 5 10 23 10 18 8 35 46 64 16 42 55 54 11 7 5 8 9 39 19 9 8 2 3 2 0 7 13 19 2 4 10 7 3 5 4 3 3 2 6 5 1 3 6 3 2 2 5 4 3 3 3 1 2 4 12 11 4 6 3 3 2 5 17 30 26 17 8 14 10 7 7 47 28 12 30 31 79 13 3 2 2 30 20 8 2 0 1 1 1 0 1 1 0 0 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 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 0 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 2 1 0 1 1 0 1 2 1 1 3 3 3 1 1 8 3 2 3 8 7 8 9 28 16 12 36 100 62 27 9 4 4 12 62 30 8 3 2 2 1 1 1 3 0 19 51 3 2 1 1 1 3 1 2 3 10 83 82 15 6 2 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 2 1 0 0 1 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0; 1HNMR: 74 74 ddt 2H J 9 15 65 | 74 73 m 2H | 73 73 m 1H | 68 67 m 2H | 64 64 s 1H | 51 51 m 3H | 50 49 m 2H | 44 44 s 2H | 44 43 d 1H J 55 | 37 36 t 1H J 59 | 32 32 t 2H J 63 | 31 30 td 2H J 28 63 | 22 21 pd 2H J 10 65 | 21 20 s 2H | 15 14 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2nc3cc(F)ccc3s2)c(OC)c1OC | ir: 4 2 0 1 5 7 2 10 18 2 3 1 1 1 3 3 2 2 2 3 20 3 2 4 10 1 6 11 2 3 2 2 1 1 1 1 2 1 1 2 1 1 5 4 2 1 1 1 1 2 15 4 3 43 42 20 12 8 3 1 3 2 13 17 12 14 6 26 27 4 2 7 4 3 2 3 2 3 4 3 6 5 6 3 2 3 1 3 2 1 2 1 4 2 2 2 3 10 2 1 1 3 5 1 1 3 2 1 0 1 4 2 1 1 3 6 4 20 9 4 1 2 3 6 1 2 6 9 4 6 17 5 2 2 22 3 2 2 2 2 11 41 3 1 11 12 3 3 3 24 2 2 17 17 3 1 1 1 1 0 3 34 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 1 0 1 3 1 2 6 8 12 2 33 100 58 10 8 10 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 dd 1H J 46 82 | 78 77 d 1H J 86 | 77 76 dd 1H J 22 121 | 72 72 ddd 1H J 22 82 104 | 68 67 d 1H J 84 | 39 38 s 6H | 38 37 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCSCC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O | ir: 3 2 4 6 2 5 4 4 2 3 13 6 6 11 8 18 12 8 16 16 28 50 31 28 9 20 14 8 5 7 6 7 4 2 3 29 8 13 15 4 45 13 18 10 6 11 8 9 4 4 8 8 15 34 22 15 6 4 7 15 17 11 27 10 6 7 4 8 6 15 15 33 29 29 39 22 15 25 49 54 34 21 13 11 5 6 4 7 21 20 6 4 12 5 3 6 9 9 3 3 3 2 4 6 9 8 8 15 6 6 4 15 30 15 17 10 12 35 17 18 11 8 17 30 31 11 10 7 14 20 15 10 11 21 32 11 15 16 7 7 8 10 5 54 11 14 10 7 38 10 2 5 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 3 2 3 3 5 3 4 4 5 10 5 4 10 15 10 22 18 35 25 3 0 3 5 0 1 35 100 25 9 11 19 16 13 21 13 10 41 12 35 13 6 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 71 m 6H | 71 71 ddt 2H J 8 15 76 | 71 70 m 1H | 48 48 dd 1H J 7 139 | 46 45 dd 1H J 8 139 | 45 44 dd 1H J 54 81 | 42 41 m 1H | 39 38 dt 1H J 54 90 | 35 35 dt 1H J 60 92 | 33 32 ddd 1H J 9 55 143 | 31 30 tt 2H J 39 63 | 30 29 ddd 1H J 9 82 143 | 28 27 dtt 1H J 9 89 145 | 27 26 m 1H | 27 26 m 1H | 26 26 m 2H | 26 25 dt 1H J 62 145 | 21 20 m 2H | 19 17 m 2H | 17 16 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(Cc2cc(-c3nc(Cl)cc(N4CCOCC4)n3)cs2)CC1 | ir: 4 2 0 2 2 2 2 3 2 2 3 2 2 1 2 3 4 4 2 2 3 1 2 2 2 1 1 3 4 7 5 4 7 18 8 5 3 2 1 1 1 1 1 2 3 5 3 8 3 1 3 9 1 3 4 5 35 8 6 5 13 8 6 9 6 2 2 3 1 0 1 3 10 3 4 5 1 1 4 6 6 9 5 12 6 3 5 4 6 1 3 6 11 4 3 3 5 4 6 4 2 6 3 10 14 20 14 12 5 4 5 7 55 13 20 8 3 4 7 18 17 14 6 24 7 13 6 11 10 16 14 7 7 4 7 3 5 6 4 9 5 3 12 4 7 19 13 9 3 2 2 1 1 1 2 17 1 3 2 0 1 1 1 1 1 2 1 0 1 1 1 0 3 8 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 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 2 0 1 2 1 0 1 2 4 4 6 5 6 10 7 19 12 7 5 4 7 10 17 40 100 94 23 25 21 8 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 78 77 d 1H J 16 | 74 73 dt 1H J 8 17 | 65 64 s 1H | 38 38 dd 4H J 48 56 | 37 37 d 2H J 9 | 36 36 dd 4H J 48 55 | 34 33 m 4H | 27 26 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2ccc(N3C(=O)c4ccccc4C3OCC(=O)CC(C)C)nc2n1 | ir: 2 2 4 2 3 2 1 3 2 1 2 1 1 3 5 3 4 2 2 3 4 6 2 6 2 5 7 4 5 5 2 0 1 2 9 2 4 2 2 2 41 23 4 9 10 5 1 2 2 1 3 3 2 3 7 25 100 11 7 3 8 12 2 6 3 10 87 44 10 7 7 9 18 14 2 2 2 3 11 2 3 1 3 1 1 2 2 2 2 5 5 6 5 19 2 2 1 10 6 12 1 1 1 3 3 7 34 9 1 3 4 2 3 10 3 2 1 2 8 3 5 10 6 5 5 3 7 2 5 39 3 5 3 2 8 4 4 5 15 18 3 10 14 17 90 18 10 1 3 8 2 3 11 9 5 7 8 40 67 24 4 1 1 1 21 7 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 1 2 1 1 2 2 2 1 2 2 1 3 7 3 2 14 24 6 91 35 9 7 3 2 0 1 3 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 m 1H | 80 79 m 1H | 78 78 dd 1H J 16 84 | 77 76 ddd 1H J 6 15 82 | 76 75 d 1H J 83 | 75 75 td 1H J 16 80 | 75 74 td 1H J 15 82 | 69 69 d 1H J 86 | 65 65 s 1H | 44 43 d 1H J 145 | 43 42 d 1H J 145 | 40 39 s 3H | 24 23 m 2H | 22 21 dp 1H J 72 145 | 9 9 dd 6H J 7 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(-c2ccccn2)nc2c(F)ccc(F)c2c1Cl | ir: 2 3 3 4 5 7 9 5 4 2 2 2 2 2 2 3 3 3 3 3 2 2 3 2 3 3 4 3 14 15 13 8 40 21 13 3 3 3 3 9 56 37 4 2 3 2 3 2 2 2 3 3 2 10 100 96 6 5 3 2 3 3 5 2 6 3 3 3 3 5 17 2 4 3 3 5 3 4 8 14 6 11 3 4 3 3 5 3 2 2 3 2 2 3 2 7 9 4 7 2 3 4 14 9 3 3 2 2 3 4 2 2 2 2 1 3 4 10 10 18 5 8 5 3 3 4 5 16 25 17 12 4 6 3 4 32 13 6 7 15 20 23 6 3 10 12 45 7 12 6 8 6 15 30 11 4 5 12 41 0 25 7 4 2 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 5 9 10 23 41 69 41 13 5 4 6 12 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 86 86 dd 1H J 17 41 | 81 80 dd 1H J 13 83 | 77 76 ddd 1H J 16 71 82 | 74 73 td 1H J 48 100 | 73 72 td 1H J 48 99 | 72 71 ddd 1H J 14 40 73 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2cc(Cl)cc(F)c2[nH]1 | ir: 38 37 14 4 2 3 4 5 4 5 4 6 17 14 5 7 8 4 4 4 4 3 2 3 6 8 8 13 22 15 4 4 2 6 9 93 71 4 0 7 5 0 2 9 11 10 8 8 3 0 3 6 4 1 3 7 3 1 4 6 3 1 4 5 11 24 28 14 7 9 7 6 3 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 8 8 5 1 2 7 6 30 100 34 90 15 6 5 4 2 3 6 4 3 3 6 4 2 4 5 4 5 5 5 7 8 4 5 15 6 9 10 6 3 3 5 10 10 4 4 2 2 4 4 2 2 4 8 11 15 8 6 5 3 5 4 2 4 4 5 13 30 24 4 2 3 44 9 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 4 3 1 3 4 3 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 4 2 3 5 4 2 3 4 4 3 4 5 6 3 5 7 5 5 41 34 40 11 21 15 5 2 5 7 4 3 5 5 3 2 4 5 2 2 4 6 3 3 6 12 26 90 61 26 9 7 5 5 4 3 4 3 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 98 98 d 1H J 35 | 73 72 t 1H J 22 | 72 71 dd 1H J 22 121 | 62 61 d 1H J 24 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N[C@@H](CO)CC1(F)F | ir: 10 6 1 6 9 8 0 6 14 44 36 16 12 15 4 6 9 6 4 9 9 4 3 6 7 9 18 10 14 29 98 88 18 6 5 8 5 3 3 5 5 2 4 6 4 2 5 7 4 2 5 8 5 2 3 6 4 1 4 8 7 3 6 8 6 2 6 6 5 6 17 16 5 2 9 8 7 9 21 29 5 6 6 7 10 5 15 31 47 35 47 63 35 23 15 12 3 4 6 5 3 5 9 8 7 21 16 6 7 11 9 5 3 5 7 5 2 4 6 7 5 7 14 9 6 16 19 6 4 5 6 5 8 14 7 5 4 5 5 3 2 5 5 3 3 5 5 4 4 6 5 13 11 51 62 5 4 6 5 2 3 6 4 2 3 6 4 1 3 5 4 1 4 6 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 6 4 1 3 5 3 1 4 6 3 1 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 5 5 3 3 6 5 3 3 5 5 4 3 6 6 3 4 7 4 2 7 7 10 7 7 10 8 5 7 15 22 12 13 6 4 8 7 10 8 9 26 100 21 9 12 10 5 6 6 6 6 5 8 7 6 12 23 32 28 79 27 8 4 4 5 5 4 3 6 5 3 3 5 4 2 3 5 4 2 3 5 3 2 3 5 4 2 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2; 1HNMR: 70 70 dt 1H J 26 93 | 39 38 ddd 1H J 34 49 119 | 36 35 m 2H | 34 33 t 1H J 50 | 26 25 dtd 1H J 36 127 165 | 24 23 dtd 1H J 53 126 167 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCc1cc(O)ccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC | ir: 2 12 10 7 4 3 7 10 4 6 5 9 2 12 6 4 1 1 4 1 3 2 3 1 2 4 13 1 5 17 65 27 5 3 5 8 6 6 2 1 1 1 2 2 1 2 3 2 2 2 1 3 3 5 20 1 4 3 10 3 2 4 3 4 10 9 5 23 15 6 3 1 5 11 3 3 3 7 10 73 28 4 2 2 5 6 1 5 14 13 4 1 9 3 4 3 2 9 7 10 4 2 1 2 2 3 4 11 6 5 4 3 3 5 2 5 3 4 1 11 13 50 19 9 15 4 2 4 13 3 4 8 1 1 1 2 2 1 3 3 4 3 10 25 7 65 13 6 9 55 23 3 3 3 2 2 2 1 2 3 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 3 2 2 2 4 3 2 2 1 8 7 4 4 23 19 6 14 6 5 2 2 2 2 4 100 11 5 1 4 3 1 1 1 1 1 1 1 1 3 11 26 22 31 4 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 69 68 dt 1H J 8 87 | 67 66 m 2H | 59 58 s 1H | 57 57 d 1H J 82 | 45 44 m 3H | 37 37 t 2H J 46 | 37 37 s 3H | 36 35 t 2H J 46 | 34 34 s 3H | 32 31 ddd 1H J 9 70 156 | 30 29 ddd 1H J 7 70 156 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc(Oc2ccc(C34CCC(CC3)N3CCS(=O)(=O)N=C34)cc2)c1 | ir: 9 6 10 10 22 9 2 8 47 11 32 26 28 9 11 7 5 3 1 5 5 5 10 7 12 11 6 6 5 3 2 7 5 8 7 16 7 1 2 6 4 4 4 6 9 2 5 29 40 0 5 8 5 10 6 19 10 6 9 7 6 3 4 12 4 2 9 29 60 13 9 16 5 4 16 7 2 4 8 7 3 4 42 7 18 44 8 25 6 3 8 6 2 5 6 4 1 2 6 7 5 5 6 11 22 5 7 5 3 6 8 6 3 3 12 8 2 9 10 8 6 11 13 10 11 7 15 11 3 8 11 7 6 6 20 33 7 5 4 5 10 7 5 2 4 6 7 54 8 16 38 17 11 12 31 3 3 6 6 17 4 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 2 1 3 5 2 2 4 4 2 2 4 5 2 2 4 4 2 2 4 4 1 2 4 4 1 2 4 3 1 2 5 3 1 2 5 3 1 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 2 3 5 3 4 4 13 8 3 6 6 4 2 5 9 68 9 16 100 21 10 5 7 5 2 5 6 4 1 4 6 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 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 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1; 1HNMR: 76 75 ddd 1H J 13 21 64 | 75 75 t 1H J 67 | 73 73 t 1H J 22 | 72 71 m 3H | 69 68 m 2H | 39 39 p 1H J 44 | 39 38 m 2H | 35 34 m 2H | 23 22 ddd 2H J 44 70 126 | 21 20 ddt 2H J 44 73 126 | 20 19 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cccc(N2CCCCC2)n1 | ir: 0 1 1 1 1 2 7 1 1 1 1 4 1 1 1 0 3 2 1 1 1 1 1 1 1 1 1 2 1 2 27 1 1 8 5 2 1 1 1 1 1 1 1 1 5 3 100 20 1 2 2 3 2 1 1 1 1 2 1 0 1 1 1 3 2 4 1 2 1 1 1 2 1 1 1 1 1 1 1 1 7 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 3 1 1 5 4 1 1 3 7 1 6 1 1 1 2 2 4 2 3 3 2 1 1 1 2 1 1 1 1 1 1 3 2 2 1 1 1 7 1 1 1 2 2 21 30 5 4 5 3 1 1 1 1 1 1 1 1 3 1 1 3 11 29 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 0 2 12 2 1 3 50 7 3 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 95 95 s 1H | 78 77 m 1H | 76 76 dd 1H J 68 77 | 69 68 dd 1H J 12 69 | 35 35 m 4H | 16 15 m 2H | 15 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCN(CCCCCCCC)c1cccc(C)c1 | ir: 3 2 5 4 1 1 1 1 1 1 1 2 1 1 0 8 2 1 0 0 1 1 2 1 3 2 1 0 0 1 5 4 1 1 1 2 1 1 3 4 4 2 3 2 4 1 28 16 4 3 1 0 1 1 1 1 1 1 0 0 1 1 2 1 3 1 3 15 5 3 2 6 5 4 4 8 4 2 3 1 3 2 2 1 1 2 29 7 5 2 1 3 1 3 2 2 2 2 3 5 2 2 2 3 4 5 5 13 10 7 9 3 3 3 3 2 3 5 8 11 9 6 2 2 1 1 2 2 1 4 2 2 1 1 1 1 3 1 3 2 9 40 3 2 2 1 1 0 0 0 1 1 12 5 2 6 36 7 2 1 1 3 9 10 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 1 1 1 2 2 1 4 7 4 3 3 1 5 2 3 8 16 19 23 33 100 29 11 6 2 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 dd 1H J 72 79 | 69 69 ddd 1H J 11 21 71 | 68 68 m 1H | 66 66 t 1H J 21 | 33 32 t 4H J 61 | 24 23 d 3H J 7 | 16 15 m 4H | 14 12 m 20H | 9 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(N3CCCC3=O)c2o1 | ir: 4 4 3 6 6 2 4 4 7 7 12 10 4 4 3 6 2 5 4 10 17 4 8 9 3 3 2 2 2 2 2 2 1 2 1 2 2 2 3 1 1 2 3 3 3 2 2 2 1 1 1 2 2 2 2 2 3 1 3 2 2 3 3 3 2 6 16 7 8 2 1 0 2 3 2 1 1 1 2 2 2 1 1 2 2 4 2 2 3 2 3 1 2 2 1 1 2 2 3 12 7 2 2 2 2 2 3 2 3 3 4 4 10 3 2 6 9 3 9 10 10 8 11 8 7 34 14 6 5 9 8 13 5 4 8 7 5 5 4 20 9 1 2 18 27 3 1 5 17 24 12 100 3 4 4 0 1 4 5 0 2 18 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 3 3 5 2 3 3 4 5 3 10 22 14 3 27 15 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 d 1H J 22 | 74 74 d 1H J 20 | 42 41 m 1H | 41 40 dd 1H J 31 107 | 40 38 m 4H | 36 35 m 3H | 26 25 m 2H | 20 20 m 2H | 15 14 s 7H | 13 12 d 3H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc2c(c1)ncc1nnc(-c3ccccn3)n12 | ir: 1 2 6 16 15 4 2 1 3 1 3 1 1 1 1 1 1 4 22 2 14 3 1 2 1 1 3 2 6 1 1 4 2 1 2 1 3 12 7 31 7 5 8 0 26 2 1 1 1 1 2 3 2 5 23 18 4 3 3 7 1 1 2 3 2 7 4 4 13 8 4 2 2 2 2 2 1 2 14 3 2 4 3 15 4 29 2 2 1 3 3 6 43 5 7 11 3 4 6 4 2 1 0 1 1 1 1 1 3 14 1 16 2 1 1 1 2 4 1 2 3 1 1 1 2 7 6 2 2 2 6 24 4 2 7 3 19 100 3 2 5 1 1 3 57 2 1 3 9 2 15 9 2 2 24 6 6 31 51 2 5 6 31 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 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 2 4 2 2 1 2 20 48 37 63 5 10 6 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; 1HNMR: 90 90 s 1H | 88 88 dd 1H J 17 41 | 84 83 dd 1H J 14 76 | 83 83 d 1H J 21 | 80 80 d 1H J 77 | 79 78 dd 1H J 22 75 | 77 77 td 1H J 16 73 | 73 73 ddd 1H J 13 40 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(CCCCCC(=O)O)nc2c(-c3cnc4ccccc4c3)cnn12 | ir: 3 4 5 2 4 4 4 3 8 3 6 7 7 8 16 5 6 2 10 22 15 33 20 13 5 7 6 3 4 3 2 1 4 4 1 2 2 0 2 3 2 2 7 10 1 6 5 7 8 3 2 1 1 1 1 1 2 4 1 1 2 2 1 2 1 1 2 1 1 3 3 1 4 7 15 7 4 4 3 19 7 3 1 1 3 2 1 2 2 1 1 2 12 4 3 5 7 4 1 6 2 2 1 2 1 1 5 5 3 1 4 5 8 4 4 2 4 6 4 9 4 3 5 5 3 2 4 2 2 5 2 1 1 1 1 2 8 29 3 1 3 2 6 10 11 4 4 5 2 5 5 8 8 35 20 3 5 1 1 2 2 1 37 23 4 1 1 1 0 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 2 2 1 2 1 2 1 1 1 3 2 4 5 8 11 8 12 6 5 1 2 2 1 100 21 6 3 0 0 1 3 1 6 42 2 1 0 1 1 1 1 1 2 2 6 83 2 1 0 1 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 1H | 92 91 d 1H J 18 | 85 84 t 1H J 19 | 80 80 dd 1H J 13 77 | 80 80 s 1H | 80 79 ddd 1H J 12 22 87 | 78 77 td 1H J 11 75 | 76 75 td 1H J 16 85 | 62 61 s 2H | 61 61 t 1H J 9 | 28 27 td 2H J 9 78 | 23 23 t 2H J 89 | 17 16 m 4H | 15 14 pd 2H J 12 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(Oc1cccc(-c2ccccc2)c1)c1ccc(Oc2ccc(Cl)cc2)cc1 | ir: 2 2 2 2 3 2 2 6 4 5 1 3 1 0 1 0 1 0 1 5 3 1 0 0 0 1 1 2 1 3 9 5 5 3 3 1 5 1 1 1 9 100 6 1 0 2 9 3 7 1 1 2 12 26 15 26 25 6 1 1 1 2 2 2 2 0 2 3 6 19 3 1 3 8 4 4 5 6 4 3 3 1 2 1 1 1 1 5 4 6 1 1 1 1 1 3 3 5 6 2 1 0 0 0 1 2 0 0 1 0 0 2 1 1 2 2 1 3 2 2 2 2 3 2 2 4 2 2 3 1 1 0 1 0 1 11 0 1 0 4 23 4 2 15 4 10 11 5 27 7 4 5 17 4 5 3 1 0 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 3 2 3 3 2 6 7 24 75 21 15 4 6 4 4 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 2H | 75 74 m 5H | 74 73 m 4H | 73 73 t 1H J 22 | 71 71 m 2H | 70 70 ddd 1H J 13 22 81 | 70 70 m 2H | 58 57 d 1H J 10 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNC(=O)NCC1=COc2ccc(OC)cc2O1 | ir: 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 3 2 1 3 8 5 6 2 2 2 1 1 4 2 1 2 7 22 47 15 6 10 8 4 3 2 2 1 1 2 2 2 0 2 4 15 8 3 5 3 3 4 3 1 1 1 2 2 4 4 1 1 1 1 1 1 1 1 1 0 7 1 1 1 0 1 1 1 1 3 3 2 2 2 1 1 1 1 1 0 1 1 1 4 5 1 1 1 1 1 1 0 2 4 2 1 2 2 2 2 3 3 4 4 4 7 3 2 2 1 2 2 1 1 0 0 1 1 0 0 1 2 2 3 3 11 2 1 6 12 100 100 15 6 20 4 2 1 1 1 0 1 2 3 0 0 1 1 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 2 7 4 2 4 22 12 4 2 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 3 5 9 8 9 17 48 24 8 2 2 1 2 1 1 0 1 1 1 0 1 2 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 68 d 1H J 85 | 67 66 dd 1H J 23 85 | 65 64 d 1H J 22 | 62 61 t 1H J 50 | 59 59 t 1H J 13 | 57 56 t 1H J 48 | 40 39 dd 2H J 13 51 | 38 38 s 2H | 32 31 q 2H J 51 | 16 15 qt 2H J 53 73 | 9 8 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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