Output
stringlengths 5
127
| Input
stringlengths 850
1.64k
| Instruction
stringclasses 1
value |
|---|---|---|
COc1ccc2c(c1)C(C)(C)C(=O)N2 | ir: 7 5 4 5 8 3 5 26 86 60 56 17 5 4 5 4 2 3 4 4 4 3 2 3 4 4 3 3 24 40 2 43 55 80 8 11 13 17 6 5 2 4 3 1 2 3 3 1 2 5 3 0 6 36 87 56 10 0 5 8 5 3 5 4 11 15 8 35 27 3 5 4 3 4 3 4 5 3 2 2 2 2 3 10 12 1 3 4 3 3 4 3 8 10 9 6 3 2 3 3 3 5 24 51 29 8 4 11 4 2 2 2 3 2 3 9 35 8 12 18 12 8 17 14 2 9 4 11 13 6 3 6 12 6 2 3 2 2 2 3 3 6 16 12 3 2 2 3 5 10 7 4 16 30 21 55 100 45 20 2 3 13 16 13 3 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 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 3 2 1 2 3 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 4 5 3 2 2 3 3 2 3 3 4 5 6 15 41 17 20 90 44 8 5 5 3 1 3 3 3 2 2 3 3 2 4 5 3 2 4 9 10 19 18 90 40 7 10 5 10 6 4 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 91 91 s 1H | 73 73 d 1H J 78 | 69 68 m 2H | 38 38 s 3H | 15 15 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC[C@@H]1C[C@H](Nc2ncc(Br)cn2)CN1C(=O)OC(C)(C)C | ir: 4 5 2 6 2 6 2 4 3 3 5 6 5 12 7 5 4 3 3 2 2 2 2 1 2 5 1 2 1 1 1 2 2 2 4 6 20 8 4 3 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 4 5 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 3 2 1 2 9 3 1 2 1 1 2 3 3 2 2 2 3 4 2 2 3 2 2 3 3 6 7 3 1 3 3 2 2 3 3 6 6 4 5 2 6 3 1 1 2 2 15 18 20 2 1 2 2 5 19 10 7 5 41 13 5 4 8 2 100 0 3 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 3 6 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 5 9 19 11 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 s 2H | 56 55 d 1H J 79 | 45 44 dddd 1H J 21 43 73 86 | 41 40 m 2H | 38 37 dd 1H J 45 116 | 37 36 dd 1H J 52 105 | 35 34 dd 1H J 52 105 | 33 33 s 3H | 23 22 m 1H | 20 19 ddd 1H J 61 70 130 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc2sc(-c3ccccc3)cn2c(=O)c1N | ir: 2 3 1 2 1 1 1 2 2 2 1 1 1 3 1 4 4 3 3 6 10 14 7 5 9 5 9 4 4 3 3 1 2 3 3 4 2 4 7 6 15 4 2 2 2 1 4 2 1 1 3 2 7 13 1 2 2 2 3 1 1 1 1 1 1 1 1 3 4 2 1 1 1 2 1 1 1 1 1 1 1 1 1 14 2 1 1 1 1 1 0 1 1 1 8 3 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 6 1 1 0 1 1 1 2 2 1 1 0 1 1 1 0 1 1 1 1 1 1 4 2 9 2 4 1 1 1 1 5 1 14 12 2 3 3 7 21 7 2 2 2 13 13 0 1 2 3 8 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 4 10 2 2 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 7 11 3 1 1 1 1 1 2 0 1 3 100 78 5 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 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 s 1H | 76 76 m 2H | 75 75 m 2H | 74 74 m 1H | 66 66 s 2H | 43 43 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OC1C2CCN(CC2)C1Cc1ccccc1)N1CCc2ccccc2C1c1ccccc1 | ir: 1 2 2 5 2 8 7 7 9 4 5 5 5 7 5 0 1 6 7 3 2 2 2 2 1 2 5 6 14 3 6 12 15 8 3 2 2 1 4 28 39 15 16 8 4 8 5 4 3 5 4 6 3 2 1 2 3 2 1 0 1 2 2 2 1 1 3 3 7 11 4 1 4 6 3 1 2 3 3 5 18 16 4 3 2 10 12 4 19 29 8 4 2 5 3 1 1 3 5 9 4 3 3 4 6 7 2 5 3 5 3 2 6 6 7 6 6 4 9 7 17 4 3 2 4 2 2 3 5 5 6 4 4 4 16 26 6 3 29 18 3 12 13 28 26 8 5 3 3 10 44 48 3 2 2 0 0 1 1 2 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 2 2 4 2 3 4 3 2 3 3 7 7 19 16 31 100 73 35 4 4 2 3 1 1 2 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 ddd 1H J 6 15 81 | 74 72 m 13H | 72 71 ddt 1H J 9 18 81 | 61 61 s 1H | 50 49 dd 1H J 49 63 | 42 41 ddd 1H J 38 63 124 | 36 35 ddd 1H J 38 64 124 | 33 33 td 1H J 49 67 | 31 29 m 3H | 29 29 m 2H | 27 26 m 3H | 21 20 dp 1H J 51 64 | 19 18 ddt 2H J 49 75 124 | 17 16 ddt 2H J 50 75 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2ccccc2)c1O | ir: 2 1 2 2 8 22 30 12 54 15 7 4 3 16 5 2 1 2 1 2 1 1 1 1 0 1 1 0 0 1 5 11 3 2 1 1 1 4 14 1 5 100 5 3 1 10 1 0 53 8 0 1 1 0 1 1 1 1 1 1 1 1 8 0 2 3 2 8 6 3 2 1 2 1 2 6 16 11 14 4 1 2 1 0 1 2 10 85 9 15 4 7 1 0 1 1 1 1 2 3 18 2 1 0 0 1 0 0 0 0 0 1 3 2 0 1 1 0 1 2 4 1 1 1 1 0 0 1 1 1 1 2 2 8 17 2 2 19 1 15 13 1 2 12 0 2 3 16 2 1 1 13 2 0 0 2 1 1 4 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 1 2 3 3 8 76 8 6 2 1 2 3 4 14 15 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 s 1H | 75 75 m 2H | 75 74 m 2H | 74 73 m 1H | 72 72 dd 1H J 13 79 | 70 70 t 1H J 81 | 69 69 dd 1H J 13 82 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O | ir: 4 5 1 3 1 5 1 3 2 4 4 2 2 2 3 5 5 3 1 2 4 3 8 11 32 24 13 17 35 9 10 7 17 4 3 4 12 8 3 4 2 19 12 5 3 4 2 1 1 1 2 3 1 0 1 2 1 1 2 2 1 1 4 1 5 2 2 2 1 5 1 1 1 2 0 1 1 1 1 4 7 5 2 2 2 5 9 3 5 4 10 4 4 3 1 10 100 11 7 5 2 1 1 1 1 4 3 2 1 2 3 4 3 4 3 4 2 1 3 3 4 3 3 3 3 1 2 2 4 12 4 5 5 14 1 1 1 1 1 2 2 1 4 16 11 22 38 21 20 7 6 1 1 19 1 1 1 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 2 1 2 2 2 1 2 6 2 8 18 2 1 1 1 0 1 1 0 1 2 13 7 1 1 1 1 1 1 1 1 2 2 3 2 7 7 99 27 5 3 2 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 97 s 1H | 84 84 s 1H | 56 55 t 1H J 53 | 46 46 dd 1H J 46 74 | 40 39 dtd 1H J 22 40 63 | 39 38 t 2H J 41 | 38 37 dd 1H J 22 106 | 36 35 dd 1H J 41 105 | 34 33 dt 2H J 41 53 | 21 20 m 2H | 19 17 m 2H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccc2c(c1)c(-c1cc3ccccc3s1)nn2C1CCCCO1 | ir: 1 2 2 1 1 2 2 2 1 2 2 3 3 2 6 2 2 3 2 2 2 3 4 5 5 3 3 2 2 3 3 3 6 3 3 2 1 5 48 9 6 4 14 2 1 2 2 1 2 3 3 1 2 6 6 4 2 2 1 1 1 2 1 1 1 2 1 2 3 2 2 1 1 2 2 1 3 2 2 6 5 3 1 4 2 1 1 1 2 2 1 1 2 2 2 2 2 1 1 2 2 2 1 1 2 1 1 1 3 2 2 3 2 2 2 2 19 2 1 2 4 3 2 3 3 1 2 4 2 2 2 4 2 1 1 8 2 1 2 2 2 4 2 15 5 1 1 2 3 1 1 1 1 4 6 1 2 8 100 6 2 0 4 4 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 1 1 1 2 2 2 1 2 2 1 2 3 2 4 4 3 3 8 4 3 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 3 26 3 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 16 | 79 78 m 3H | 78 78 d 1H J 22 | 76 76 d 1H J 82 | 75 74 m 2H | 74 74 s 2H | 59 59 t 1H J 24 | 39 38 ddd 1H J 32 50 104 | 38 37 ddd 1H J 32 49 104 | 24 23 dddd 1H J 25 56 80 144 | 21 19 m 2H | 18 17 m 1H | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1sc(-c2cn(CCC3CC3)nn2)nc1C | ir: 3 21 15 11 13 21 4 7 3 4 3 6 9 4 4 5 6 4 3 1 6 2 3 2 2 3 4 3 2 2 4 3 4 8 12 13 45 11 11 11 23 45 22 19 9 18 17 13 30 52 33 7 14 13 4 5 12 15 13 17 11 15 10 8 7 8 16 5 4 18 10 7 21 14 17 50 24 32 13 31 3 3 4 6 5 12 11 13 4 8 15 22 31 29 29 32 15 9 23 7 10 29 4 4 5 6 8 8 25 37 38 89 40 39 52 24 12 20 29 28 39 64 50 15 15 49 14 21 23 28 40 15 6 21 26 55 17 10 5 5 5 9 12 25 95 12 10 30 10 19 13 40 18 13 8 9 3 2 12 5 5 3 3 3 2 0 1 3 2 0 1 6 3 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 2 2 1 0 2 2 1 1 2 1 1 1 2 1 1 1 1 1 0 1 2 1 0 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 4 3 6 2 8 16 34 17 28 47 46 26 24 31 31 36 47 68 58 91 71 92 91 10 100 83 54 31 28 7 7 6 3 2 4 3 6 6 4 4 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 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; 1HNMR: 80 80 d 1H J 9 | 43 42 m 4H | 27 26 s 2H | 18 18 q 2H J 56 | 14 13 m 4H | 6 5 m 2H | 4 3 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(F)cc1-n1nccn1 | ir: 2 2 2 2 2 2 2 3 3 3 6 8 8 8 7 5 6 4 13 29 28 6 7 7 6 5 3 3 2 2 3 3 2 2 2 2 2 2 2 3 4 2 2 2 2 2 2 2 2 2 2 2 2 3 14 15 2 2 2 6 3 2 2 2 2 2 5 8 6 4 2 3 2 3 5 11 9 6 7 17 5 7 5 6 4 4 4 3 3 4 2 2 2 2 3 4 5 2 2 2 2 2 2 2 13 6 4 4 3 2 2 2 2 2 2 2 3 3 9 10 4 9 6 3 3 2 2 2 2 2 2 2 3 2 4 5 6 9 9 8 3 3 3 3 2 2 3 7 7 4 4 5 4 2 4 25 4 2 2 2 2 2 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 9 19 12 8 3 1 3 4 2 0 100 71 9 5 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; 1HNMR: 81 81 s 2H | 80 79 dd 1H J 49 79 | 75 74 dd 1H J 22 121 | 72 71 ddd 1H J 21 78 102 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)OC(C)(C)C | ir: 7 5 0 2 3 2 4 3 3 4 2 2 2 2 2 1 2 3 2 1 3 1 2 4 3 3 7 10 32 20 18 16 13 8 11 15 5 13 10 9 14 14 4 6 3 6 7 3 3 7 5 3 1 2 1 1 3 3 2 1 3 3 2 1 1 1 2 2 4 1 2 4 3 1 1 2 2 4 1 2 2 2 1 1 1 1 0 0 1 2 1 1 1 2 3 10 4 4 3 3 1 2 2 4 3 4 2 2 3 3 7 12 6 4 1 4 8 4 10 11 17 6 22 8 8 6 4 5 2 5 3 4 2 1 1 2 2 1 2 8 16 54 100 61 18 5 26 10 10 29 15 8 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 2 4 24 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 2 2 4 7 5 8 4 14 5 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 3 2 1 3 5 4 8 13 51 61 29 17 6 4 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 1 1 1; 1HNMR: 79 78 d 1H J 88 | 58 57 d 1H J 71 | 46 45 dt 1H J 49 88 | 43 42 dq 1H J 57 71 | 37 37 s 3H | 31 30 ddd 1H J 48 68 124 | 28 27 ddd 1H J 48 70 124 | 20 20 t 1H J 69 | 14 14 s 8H | 13 13 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1Cc2cccc(C(=N)NO)c2C1 | ir: 8 8 18 8 35 18 22 31 29 22 19 12 8 12 16 15 12 9 8 11 12 14 4 4 6 4 3 2 3 1 3 2 5 18 3 2 3 4 6 3 2 1 1 1 2 4 13 7 2 0 2 2 1 0 1 2 3 0 1 2 1 1 2 2 1 1 1 3 2 1 3 2 1 1 2 3 1 3 5 9 12 22 23 6 3 4 3 4 7 1 4 8 4 11 11 28 35 10 3 2 1 3 3 2 1 1 1 1 1 1 4 2 9 7 4 2 0 4 2 1 2 2 2 3 2 2 2 1 1 4 6 13 5 2 6 3 3 3 12 9 7 13 20 19 14 13 4 3 3 3 18 40 5 3 1 2 2 2 2 3 1 1 1 0 1 1 1 0 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 1 1 1 3 2 2 1 1 2 2 2 2 4 22 2 4 14 6 3 2 1 2 1 3 9 10 2 2 2 2 2 3 9 51 100 6 5 2 5 17 20 28 28 12 6 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 94 94 d 1H J 24 | 75 74 m 2H | 73 72 dq 1H J 9 83 | 72 71 t 1H J 81 | 64 63 d 1H J 24 | 51 50 s 2H | 46 46 s 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(S)C(C)C | ir: 17 35 99 22 3 7 8 8 5 5 5 5 6 10 9 5 4 5 5 4 4 5 5 4 4 5 7 13 19 17 4 5 5 5 4 4 5 8 17 10 5 7 6 9 35 39 7 15 22 17 6 6 12 11 10 5 4 4 4 4 5 11 18 6 8 50 60 20 4 2 6 7 4 3 7 6 6 4 5 6 8 26 6 5 4 4 5 5 4 4 5 5 13 17 5 5 5 8 14 15 3 4 6 5 3 4 6 5 5 10 7 6 5 6 5 7 9 8 19 18 8 26 43 13 5 5 5 6 7 6 8 6 5 5 5 4 4 5 5 4 5 5 10 16 42 6 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 7 6 5 4 5 6 5 5 6 6 4 3 6 8 4 1 9 24 65 100 5 0 9 8 3 3 6 6 3 4 7 6 4 4 6 6 6 9 12 6 4 5 7 6 5 6 9 8 11 10 25 29 21 6 6 4 4 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3; 1HNMR: 37 37 s 2H | 34 33 dddd 1H J 15 29 62 92 | 25 25 d 1H J 73 | 22 21 dq 1H J 65 131 | 11 10 dd 3H J 14 66 | 10 10 dd 3H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(C)nn2c(OCc3c(F)ccc(F)c3F)cc(C)cc12 | ir: 1 5 4 3 2 5 5 7 0 14 9 7 2 11 4 2 1 9 4 2 0 4 3 1 0 3 6 14 89 7 2 3 3 3 3 2 14 50 4 6 12 1 1 4 2 1 2 5 5 2 3 3 9 12 60 13 3 4 2 2 7 6 2 17 9 2 8 6 9 29 59 76 14 18 47 82 44 8 4 6 3 2 1 1 2 2 5 2 1 1 2 3 3 10 61 11 38 9 5 3 4 8 32 3 2 2 2 2 13 16 8 4 3 10 6 5 7 11 16 3 6 5 2 6 9 6 3 13 15 5 5 19 6 3 6 100 7 29 13 15 16 5 5 56 7 4 44 7 2 6 22 35 15 2 1 3 2 0 46 16 3 1 3 63 11 3 3 2 2 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 3 3 10 2 4 4 3 2 4 4 5 5 6 7 6 8 37 49 29 27 29 31 28 15 6 6 3 3 2 5 3 2 2 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2; 1HNMR: 79 79 p 1H J 14 | 73 72 m 1H | 71 70 ddd 1H J 48 88 101 | 67 67 p 1H J 10 | 55 55 t 2H J 48 | 43 42 q 2H J 64 | 28 28 s 2H | 24 24 t 3H J 13 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCn1c(=O)sc2cc(F)c(-n3nc4c([n+]3[O-])CCCC4)cc21 | ir: 0 8 6 4 8 19 19 17 9 56 37 17 11 8 10 3 3 3 3 5 9 4 4 3 12 6 3 3 5 7 8 3 8 10 9 2 2 3 2 2 2 4 5 2 3 8 4 2 7 4 13 8 4 4 4 17 3 5 5 4 5 7 11 5 6 5 15 94 46 6 4 8 14 3 4 7 11 15 16 3 3 3 2 2 4 7 2 2 3 3 2 2 4 4 9 7 4 3 2 4 18 3 3 9 4 3 2 4 9 7 27 46 13 10 16 6 6 7 9 14 9 3 4 13 8 8 4 6 4 3 4 3 5 33 9 5 18 20 4 3 2 5 17 1 2 100 15 10 52 0 3 5 47 7 2 4 3 1 2 3 2 1 2 5 2 1 2 3 2 1 2 4 2 1 3 4 23 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 5 5 5 12 5 6 5 3 5 8 5 6 21 7 8 31 11 7 5 2 3 4 2 1 2 3 2 2 4 3 2 3 34 3 2 1 3 3 2 2 2 2 2 2 2 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 82 82 d 1H J 43 | 74 73 d 1H J 121 | 45 44 d 2H J 26 | 29 28 m 2H | 27 27 t 1H J 26 | 24 23 m 2H | 19 18 dtd 2H J 52 67 76 | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](c1ccc(F)cc1)n1c(=O)[nH]c2cc(F)c(Nc3cc(C4CC4)[nH]n3)nc21 | ir: 0 3 8 8 9 2 2 12 2 8 12 4 4 6 7 20 3 3 9 10 19 15 13 4 7 4 3 6 6 4 10 6 16 15 4 3 10 34 28 16 16 10 4 2 5 5 7 4 12 18 19 9 5 4 18 15 2 2 1 1 2 6 3 1 1 2 4 5 8 3 1 1 3 3 11 3 2 1 1 1 1 1 1 2 2 5 3 2 2 4 1 1 2 1 2 3 6 27 30 13 3 6 6 2 13 7 3 2 4 8 5 4 5 7 4 2 4 5 4 9 6 5 7 3 2 3 2 3 5 6 2 1 3 8 12 3 2 2 11 14 26 4 38 15 10 0 1 40 28 3 5 9 11 0 10 8 12 61 60 18 20 29 4 36 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 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 2 4 5 3 7 2 19 38 8 11 5 4 7 4 2 0 3 4 3 2 2 2 2 3 3 4 2 1 13 12 28 100 64 22 67 13 6 4 7 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 d 1H J 31 | 77 77 d 1H J 121 | 73 72 m 2H | 70 70 m 2H | 61 61 d 1H J 7 | 57 56 m 1H | 19 18 pd 1H J 7 51 | 16 16 d 3H J 75 | 11 10 m 2H | 10 9 dddd 2H J 8 51 79 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1nc2cc(C(=O)O)ccc2[nH]1 | ir: 5 4 3 3 5 3 6 4 2 4 5 4 5 5 10 12 6 6 8 12 33 55 100 35 20 14 5 5 5 3 3 3 3 2 2 2 2 3 3 2 1 2 2 2 2 1 1 2 2 1 3 2 6 4 6 9 2 1 1 2 4 1 1 2 1 1 2 5 10 4 2 2 2 2 4 5 9 3 12 9 18 2 1 2 1 2 3 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 3 18 2 1 5 10 3 2 3 9 12 3 2 4 3 1 3 5 22 8 2 4 2 3 3 2 1 1 1 1 1 1 1 1 3 9 9 11 13 7 16 10 4 4 6 60 13 3 2 7 42 4 3 2 1 2 2 1 2 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 5 9 16 5 6 3 3 2 3 1 0 6 76 2 3 1 0 2 2 2 2 3 2 3 4 4 11 57 41 17 8 9 10 5 5 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; 1HNMR: 86 86 s 1H | 81 81 d 1H J 22 | 80 79 dd 1H J 22 79 | 79 78 d 1H J 79 | 59 58 q 1H J 37 | 30 30 d 3H J 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCOc2ccc(C(=O)N3c4ccccc4[C@H](N)C[C@@H]3C)cc21 | ir: 3 3 6 5 8 4 6 5 7 5 6 5 4 5 3 4 12 4 4 3 1 6 3 1 1 4 2 1 2 3 2 1 2 2 2 6 2 9 6 5 14 6 10 40 11 5 10 2 1 3 2 1 1 10 9 9 26 6 8 3 3 4 3 2 8 5 33 28 6 14 13 12 13 11 42 12 13 6 5 9 22 4 3 3 12 3 2 3 2 6 3 2 2 2 1 1 2 5 5 8 5 2 1 1 9 4 2 3 3 3 2 4 8 8 7 6 6 7 18 30 11 5 7 6 5 4 6 13 17 11 11 24 30 57 12 9 6 2 6 2 3 3 15 5 25 5 3 18 8 4 13 41 13 17 2 5 5 0 1 3 6 1 1 2 2 2 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 1 3 4 2 2 2 3 3 4 17 6 17 100 28 12 5 5 2 4 2 2 3 2 3 4 11 8 14 13 9 5 2 3 12 10 82 4 3 4 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 79 d 1H J 21 | 78 77 dd 1H J 21 91 | 75 74 ddd 1H J 6 14 80 | 73 72 td 1H J 15 80 | 71 71 dd 1H J 14 81 | 71 70 td 1H J 15 81 | 70 70 d 1H J 91 | 46 45 tdt 1H J 28 55 110 | 44 43 dd 2H J 46 58 | 43 42 m 4H | 42 41 m 1H | 24 24 ddd 1H J 35 53 137 | 23 23 d 2H J 67 | 20 20 ddd 1H J 62 81 140 | 13 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cn1nc(Br)nc1Br)c1ccc(F)cc1F | ir: 1 2 3 2 2 1 1 2 2 2 1 1 1 0 1 1 1 2 3 5 5 3 1 3 1 1 0 0 0 0 1 2 2 1 1 1 3 1 7 2 3 0 1 2 1 1 3 5 3 1 2 3 5 4 37 32 4 10 6 5 1 3 2 0 1 2 4 20 9 3 1 1 1 3 3 3 2 2 0 0 0 0 0 0 0 1 2 6 4 3 8 12 11 2 1 1 1 1 0 0 0 0 0 2 2 1 2 3 1 1 1 2 1 5 6 2 4 8 9 3 6 4 2 5 3 1 2 2 1 2 4 7 10 6 3 2 2 5 6 4 2 2 1 1 1 0 0 3 4 4 13 6 6 16 14 7 3 2 1 0 0 1 1 1 6 1 0 0 0 0 0 0 0 0 0 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 1 1 1 1 2 2 2 2 2 2 4 3 6 2 4 3 9 13 100 70 12 17 3 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 dt 1H J 50 84 | 71 70 ddd 1H J 28 84 101 | 70 69 td 1H J 28 121 | 58 58 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cc2c(cc1Br)COCCO2 | ir: 1 1 1 4 1 5 5 1 1 1 1 1 2 1 1 1 1 3 2 1 3 4 1 1 5 7 2 1 2 1 3 1 1 1 1 1 1 0 1 3 1 1 2 1 1 5 1 1 1 2 1 3 1 1 1 1 2 1 2 3 2 5 1 1 1 3 3 55 6 3 2 2 1 2 6 25 7 14 3 1 1 0 1 1 1 0 1 1 1 1 4 4 3 4 4 7 2 0 1 1 1 2 1 0 0 0 1 1 0 0 1 2 1 2 2 1 1 1 2 1 1 2 3 2 1 1 1 1 0 1 2 0 0 1 1 0 1 1 6 0 0 1 1 0 0 1 1 19 1 2 2 50 24 0 1 1 1 0 0 1 1 7 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 1 1 1 4 2 1 1 1 1 1 1 2 13 3 3 100 4 1 1 1 1 1 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 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0; 1HNMR: 75 75 dt 1H J 9 43 | 67 66 d 1H J 121 | 46 46 d 2H J 10 | 42 41 t 2H J 51 | 39 38 t 2H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOC(=O)c1c(O)c(Br)c(C)oc1=O | ir: 3 3 3 2 3 3 1 4 2 4 2 2 2 2 1 1 1 2 2 2 1 1 2 2 1 2 1 2 2 2 3 10 2 1 1 2 2 2 2 7 10 5 2 4 3 4 1 1 1 2 2 1 1 1 1 1 1 1 1 3 1 2 1 1 1 1 1 1 2 3 3 1 3 3 2 1 2 3 2 2 6 5 3 8 3 2 5 13 2 1 2 2 2 1 1 1 1 1 1 1 1 2 3 6 1 1 1 1 1 1 2 2 4 2 2 1 2 2 2 2 1 1 8 2 2 2 2 1 1 1 2 9 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 5 20 0 1 3 2 28 2 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 3 4 2 1 1 1 1 1 1 1 2 6 100 25 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 95 s 1H | 42 41 t 2H J 57 | 23 22 s 2H | 17 16 qt 2H J 56 80 | 9 8 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCO[C@@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1 | ir: 14 17 6 5 4 22 32 21 30 13 36 12 18 4 5 5 4 2 4 3 6 9 17 2 2 2 2 2 4 12 21 10 5 1 1 3 2 2 4 20 96 6 4 2 3 3 5 1 2 2 4 2 3 3 2 1 2 4 2 2 4 7 4 3 3 4 23 5 4 8 2 2 3 3 3 4 7 8 5 2 13 8 1 3 16 1 2 3 10 4 3 3 1 3 4 2 2 3 12 9 8 2 4 7 4 3 2 2 6 3 4 5 4 13 8 4 2 7 21 29 7 26 21 7 11 11 8 42 13 9 14 10 5 3 5 29 17 8 11 4 2 3 14 11 3 3 4 1 2 6 14 100 4 0 1 2 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 2 5 3 5 3 3 3 5 3 5 16 24 31 13 85 18 5 3 2 1 3 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 74 73 m 5H | 52 51 s 2H | 40 39 m 2H | 38 38 ddd 1H J 39 62 103 | 38 37 dd 1H J 26 119 | 37 36 m 2H | 35 34 dd 1H J 53 119 | 33 33 t 4H J 45 | 30 28 m 6H | 27 26 dd 1H J 55 119 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2c([nH]1)CCC2=O | ir: 4 2 1 4 5 3 1 3 9 3 1 3 5 2 1 5 6 9 6 5 4 13 23 36 10 32 3 6 13 2 2 3 4 3 3 3 3 2 2 3 3 2 3 3 4 8 5 8 19 9 5 16 4 0 3 5 3 1 2 4 2 1 4 4 4 2 3 4 2 1 3 4 2 2 3 4 6 8 9 8 5 3 3 5 2 3 6 5 2 3 5 4 3 7 11 4 1 2 3 3 1 2 3 2 1 2 4 3 2 3 4 4 5 16 13 11 4 4 6 15 6 4 6 3 4 3 4 2 1 3 10 2 2 2 3 6 6 4 10 2 2 3 3 2 3 16 9 8 2 3 6 5 10 10 11 3 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 3 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 4 2 2 3 2 1 3 8 3 3 3 4 6 3 7 6 4 3 3 3 23 100 16 3 2 2 3 3 2 2 3 3 2 2 3 5 3 6 7 7 4 3 4 3 3 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 96 95 s 1H | 72 72 s 1H | 32 31 m 2H | 27 27 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)c1ccc2cc(O)c(C(=O)Nc3ccccc3)cc2c1 | ir: 1 1 1 1 1 1 1 1 1 2 2 5 4 2 1 1 0 2 1 0 1 1 2 2 2 2 2 3 6 14 8 4 7 11 2 1 1 2 4 9 8 4 2 2 5 5 10 11 5 2 6 1 1 1 3 3 1 1 2 1 1 1 1 1 1 1 3 4 13 5 1 1 2 3 1 3 1 1 1 3 3 4 15 5 2 1 1 0 1 1 3 1 3 2 1 1 1 1 1 1 1 2 6 1 15 4 0 1 1 2 4 7 3 1 0 1 1 1 1 1 1 1 1 6 3 1 1 2 1 1 0 1 1 1 3 6 2 3 9 17 2 1 1 1 3 11 6 54 15 1 1 2 9 11 10 20 2 2 5 9 11 10 1 1 1 0 0 1 0 0 2 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 4 5 4 17 41 24 5 6 1 2 3 2 100 26 0 0 0 1 1 1 1 1 1 1 1 1 2 2 5 13 9 6 4 2 2 1 1 1 1 0 0 1 1 0 0 2 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 93 92 s 1H | 87 87 dd 1H J 14 22 | 84 84 d 1H J 23 | 80 80 dd 1H J 22 80 | 78 78 dd 1H J 15 82 | 77 77 m 2H | 76 76 d 1H J 27 | 73 73 m 2H | 72 71 tt 1H J 13 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1 | ir: 2 3 8 4 3 7 7 4 1 3 7 7 2 4 7 13 3 6 15 3 6 20 42 7 1 3 2 1 1 2 2 1 3 12 7 3 2 3 4 1 2 6 4 1 2 2 2 1 2 3 3 6 4 3 17 66 54 22 3 0 4 5 5 1 4 13 11 21 13 6 21 4 3 3 2 1 3 6 6 2 3 5 4 2 4 6 20 43 13 8 16 14 17 9 4 3 5 6 24 18 19 4 2 3 3 2 1 4 13 2 2 15 53 10 1 2 3 3 3 10 11 13 11 20 44 17 100 4 4 3 3 8 5 2 9 56 8 3 1 2 3 1 7 4 2 1 1 2 3 7 7 5 5 14 2 3 2 1 1 2 6 3 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 1 1 2 3 2 3 7 9 60 68 37 17 6 3 3 5 2 2 4 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 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 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 0 1 2 1 0 1 2; 1HNMR: 83 82 d 1H J 72 | 80 80 d 1H J 22 | 78 78 m 2H | 77 77 dq 2H J 14 114 | 75 74 dd 1H J 22 71 | 36 36 s 2H | 24 24 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)C1Cc2ccccc21 | ir: 4 4 2 4 4 3 2 3 5 6 5 8 5 3 2 4 4 3 2 3 4 3 2 4 4 3 3 7 7 4 11 14 4 2 5 7 5 3 10 52 100 54 10 0 5 10 5 2 4 7 4 2 3 4 3 3 5 8 4 2 3 3 3 3 3 4 3 4 6 4 6 4 4 6 6 5 7 7 14 17 10 4 3 6 6 5 4 4 7 19 26 86 89 7 1 3 4 4 3 5 8 4 3 3 4 3 3 3 4 3 3 4 4 5 5 4 3 3 3 3 3 3 3 4 9 11 4 4 3 3 3 4 3 4 6 4 41 82 30 8 7 3 3 4 4 3 3 4 4 8 11 7 4 3 3 4 3 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 3 3 6 6 7 8 11 5 7 7 8 66 57 31 29 6 4 4 4 5 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 73 72 m 1H | 72 72 m 2H | 72 71 m 1H | 41 40 m 1H | 32 31 ddd 1H J 7 48 139 | 30 29 ddd 1H J 8 48 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc2cc(Cl)ccc2nc1NC(=O)N1CCN(c2ccccc2C#N)CC1 | ir: 1 4 1 2 1 9 36 10 4 6 1 2 2 4 6 10 15 25 18 16 6 11 5 2 5 8 3 4 2 6 5 3 4 3 1 3 3 2 18 52 15 24 14 52 8 15 7 1 2 12 8 2 1 3 4 1 22 9 7 4 2 1 3 3 3 12 4 2 11 10 13 7 3 4 2 4 1 1 1 1 1 1 2 6 3 5 1 6 16 9 8 4 4 5 15 15 31 7 6 1 3 6 6 2 19 9 18 12 2 2 0 6 8 4 2 2 2 3 3 16 7 2 4 21 1 2 1 2 1 3 0 2 2 5 8 3 3 19 9 73 2 2 3 37 3 10 3 18 16 10 74 36 70 44 13 14 3 2 2 4 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 5 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 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 1 1 1 1 0 1 2 1 1 2 1 2 8 7 15 32 100 26 15 5 1 2 1 1 1 1 0 1 1 1 2 1 1 1 2 6 5 5 9 7 67 33 15 11 3 3 3 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 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: 83 83 s 1H | 79 79 d 1H J 21 | 78 78 d 1H J 86 | 76 76 m 2H | 74 73 td 1H J 14 71 | 71 71 td 1H J 15 69 | 70 70 dd 1H J 14 72 | 41 41 s 2H | 36 36 m 4H | 33 33 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(N=Nc2ccc(OCCCCCCO)cc2)cc1 | ir: 2 3 5 3 0 3 5 4 2 3 4 2 4 6 8 2 2 3 4 1 1 4 5 3 6 6 5 5 2 4 3 8 8 9 24 9 11 13 5 4 4 6 4 2 3 6 3 0 4 9 8 8 8 18 47 77 41 13 9 9 4 3 4 2 3 7 4 8 5 24 6 5 5 7 4 4 5 6 2 4 4 6 4 4 5 12 10 34 20 71 17 13 9 6 13 7 4 4 4 3 6 3 2 3 4 4 3 20 10 18 6 3 5 5 1 3 4 3 4 10 6 4 4 5 7 5 4 5 4 3 2 4 3 2 1 3 3 2 2 3 3 2 2 5 9 5 60 65 15 14 2 11 13 12 4 4 4 2 2 3 2 1 8 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 27 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 2 1 2 3 2 1 1 3 3 2 2 4 5 4 3 5 6 4 5 4 3 5 4 6 5 1 27 20 74 100 74 29 13 12 10 8 18 35 17 8 3 3 4 3 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 4 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 79 79 m 2H | 78 78 m 2H | 78 77 m 2H | 70 70 m 2H | 40 40 t 2H J 63 | 36 35 q 2H J 59 | 28 27 t 1H J 59 | 18 17 tt 2H J 63 74 | 16 15 dddd 2H J 52 59 75 83 | 15 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC(CS)(Cn1cncn1)c1ccc(Cl)cc1Cl | ir: 4 15 9 12 4 3 16 28 46 16 6 4 13 11 2 3 15 11 6 2 2 2 1 1 1 1 1 2 2 3 2 4 4 3 10 19 31 90 39 14 28 17 10 1 3 3 4 5 9 15 11 15 24 36 26 13 5 7 11 10 6 7 9 8 7 9 20 43 24 4 4 5 3 2 7 9 21 13 25 13 11 10 8 23 19 8 4 6 8 9 17 12 39 17 15 25 27 28 18 17 9 6 5 6 11 7 2 1 2 4 6 10 17 23 34 7 14 7 14 11 18 25 60 23 18 22 24 9 6 5 18 15 9 14 10 5 2 1 2 2 2 15 12 2 2 1 1 2 3 12 6 6 19 16 4 3 2 1 1 1 5 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 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 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 4 4 2 1 1 1 1 2 1 1 1 1 1 1 2 2 3 2 3 2 2 3 2 5 9 7 12 27 6 12 5 5 14 100 82 68 92 58 75 56 15 7 20 15 28 14 5 4 3 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 82 82 dt 1H J 9 17 | 78 78 d 1H J 16 | 73 73 d 1H J 20 | 72 72 dd 1H J 20 84 | 71 71 d 1H J 84 | 51 51 m 1H | 47 47 dd 1H J 8 147 | 45 44 s 1H | 34 33 dd 1H J 66 117 | 31 31 dd 1H J 66 117 | 21 20 t 1H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2c(cc1OC)CCC2=O | ir: 37 18 15 29 32 21 2 16 23 27 9 30 25 11 7 19 25 9 1 16 19 6 3 17 25 10 13 22 23 6 7 24 23 4 7 22 25 9 9 23 18 4 8 21 15 0 9 23 21 11 43 28 13 0 11 24 11 4 13 25 15 10 30 36 12 0 14 27 14 7 31 31 15 3 15 25 9 6 19 21 6 4 16 18 5 5 18 18 4 6 20 17 9 55 27 17 3 9 31 14 4 9 21 13 3 21 23 18 65 65 35 22 6 39 37 15 7 24 46 36 10 24 22 12 6 16 30 11 3 15 19 15 4 16 20 10 5 24 41 22 8 18 19 6 6 17 17 5 8 21 19 10 73 100 41 12 10 19 14 2 9 21 22 19 10 20 12 1 10 21 11 0 11 21 11 1 12 20 9 2 12 20 9 3 14 19 8 3 14 18 7 4 15 17 7 5 15 17 6 5 16 16 5 6 17 15 4 7 17 14 4 8 18 13 3 9 19 13 3 9 20 12 2 10 20 11 1 10 21 11 1 11 20 10 2 12 19 9 3 13 19 8 3 13 18 8 4 14 17 7 5 15 16 7 6 15 16 6 6 16 15 5 7 17 15 5 8 18 14 5 11 19 16 5 11 21 16 5 13 20 13 4 13 51 38 12 21 67 64 13 14 19 10 4 13 19 10 5 13 17 9 5 13 17 8 5 14 16 8 6 15 16 7 6 15 15 6 7 16 14 6 8 16 14 5 8 17 13 5 9 17 12 4 9 18 12 3 10 18 11 3 11 19 11 3 11 18 10 4 12 18 10 4 12 17 9 5 13 16 8 5 13 16 8 6 14 15 7 7 14 15 7 7 15 14 6 8 15 14 6 8 16 13 5 9 16 13 5 9 17 12 5 10 17 11 4 10 18 11 4; 1HNMR: 84 84 s 1H | 70 69 t 1H J 9 | 39 39 d 6H J 49 | 31 31 ddd 2H J 9 59 66 | 28 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)CC1CCC1 | ir: 8 16 6 25 12 19 14 16 22 12 19 21 33 34 6 10 11 5 14 15 8 3 4 10 11 7 7 26 24 37 48 23 9 3 9 10 7 3 4 6 20 1 9 17 11 4 4 9 6 0 5 10 7 33 15 11 5 0 5 15 5 0 7 10 7 17 18 15 11 3 7 35 7 5 6 10 26 6 6 7 7 4 7 18 33 16 14 5 4 4 6 8 5 5 7 8 6 17 15 6 8 39 29 7 4 5 9 12 9 8 10 7 2 5 7 12 12 8 11 8 8 11 7 6 4 18 6 5 2 6 9 3 3 8 8 4 3 6 9 13 2 7 10 88 7 6 6 3 3 7 8 87 5 11 6 3 11 94 37 2 4 8 6 3 4 8 4 0 4 7 4 1 4 7 4 1 4 7 3 1 4 6 3 1 5 6 3 1 5 6 3 2 5 6 3 2 5 5 2 2 5 5 2 2 6 5 2 3 6 5 2 3 6 5 1 3 6 4 1 3 7 4 1 3 7 4 1 4 7 4 1 4 7 3 1 4 6 3 2 4 6 3 2 4 6 3 2 5 6 3 2 5 5 3 2 5 5 3 2 5 5 2 3 5 5 3 3 7 5 2 3 6 4 3 4 9 8 8 10 10 7 6 7 11 5 9 36 40 12 10 8 8 5 1 4 7 3 2 6 6 3 2 4 5 6 19 8 6 5 5 7 6 32 93 10 8 4 10 100 5 3 4 7 5 2 3 5 4 2 3 6 4 2 3 6 4 1 3 6 4 1 4 6 4 1 4 6 4 2 4 6 3 2 4 6 3 2 4 6 3 2 5 5 3 2 5 5 3 2 5 5 3 3 5 5 2 3 5 4 2 3 5 4 2 3 6 4 2 3 6 4 2 4 6 4 2 4 6 4 2; 1HNMR: 78 78 d 1H J 26 | 77 77 s 2H | 75 75 d 1H J 71 | 72 72 dd 1H J 26 71 | 35 34 d 2H J 84 | 27 26 m 1H | 19 17 m 4H | 18 16 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccccc1C(=O)CBr | ir: 1 3 4 3 0 3 6 27 2 3 6 2 0 4 8 14 5 6 8 4 2 4 6 2 1 8 81 91 26 11 10 8 5 3 2 3 4 17 8 12 8 8 8 16 41 12 8 4 4 4 2 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 10 5 3 3 2 1 2 3 5 8 2 2 2 1 2 2 2 3 2 2 1 2 2 3 7 4 3 2 1 2 5 12 7 3 9 11 2 3 4 5 4 10 20 11 4 3 4 3 1 3 4 6 3 5 7 13 31 41 14 6 5 4 3 5 8 4 6 5 7 29 33 41 8 6 6 3 3 5 12 52 13 8 10 34 2 3 4 3 2 2 2 2 13 4 2 2 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 0 18 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 1 2 4 4 16 3 6 3 3 4 6 6 6 35 52 14 100 67 10 7 3 2 4 2 2 2 3 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 80 79 dd 1H J 17 75 | 79 78 dd 1H J 15 63 | 76 75 m 2H | 45 45 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@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1 | ir: 3 2 2 2 0 2 9 5 2 5 1 8 14 3 1 4 5 2 4 7 5 21 24 4 3 8 4 2 1 2 1 2 4 1 2 2 1 2 3 2 2 8 40 17 4 7 7 8 12 4 2 1 2 1 12 3 5 5 10 10 5 2 1 0 7 17 10 10 5 7 7 4 5 4 4 3 4 8 10 34 5 12 3 13 13 3 4 10 10 2 0 0 1 2 2 9 30 10 2 6 3 11 1 23 36 8 12 6 5 5 2 4 2 1 2 1 1 1 2 1 1 4 2 5 9 4 4 3 3 1 1 2 2 1 0 1 1 6 2 1 1 4 5 15 10 3 8 3 5 4 1 7 5 8 1 1 1 0 1 1 2 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 1 1 1 1 1 1 1 1 2 1 1 2 2 1 11 13 29 5 9 5 4 1 1 3 36 32 16 1 1 1 1 0 2 1 1 15 100 37 3 3 4 6 8 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 92 91 d 1H J 68 | 82 82 d 1H J 108 | 79 78 m 2H | 76 76 m 1H | 74 73 dd 1H J 14 78 | 73 72 m 2H | 72 72 td 1H J 11 75 | 72 71 m 2H | 41 40 dt 1H J 75 106 | 34 34 ddd 1H J 7 75 137 | 32 31 ddd 1H J 7 76 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O | ir: 2 4 3 3 1 5 4 7 3 4 14 4 14 5 9 7 7 19 13 13 15 100 16 7 13 15 2 5 5 3 3 7 4 4 6 7 16 9 19 12 11 5 4 6 6 4 4 4 3 3 4 7 6 7 4 3 2 6 2 4 5 3 3 17 3 8 8 4 2 14 14 30 17 22 7 10 8 13 18 19 15 8 18 5 3 7 7 3 2 3 6 3 12 17 13 9 2 2 2 1 1 1 2 3 0 2 7 4 3 2 6 3 3 5 6 3 2 4 5 7 6 6 7 4 6 2 4 3 2 3 7 7 18 14 18 4 2 2 4 4 1 7 21 25 46 11 32 6 4 5 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 2 2 1 0 2 2 1 1 1 2 6 2 3 7 8 0 1 2 1 1 2 3 9 25 80 4 12 42 5 6 3 5 10 8 4 6 3 7 17 73 40 25 32 5 4 8 2 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 dd 2H J 11 90 | 50 49 d 2H J 62 | 43 42 dt 1H J 70 90 | 42 41 ddp 1H J 15 60 90 | 39 38 qt 1H J 48 61 | 38 37 m 2H | 22 21 m 1H J 65 | 17 15 m 2H | 15 14 ddd 1H J 70 81 137 | 12 12 dd 3H J 15 60 | 10 9 m 9H | 9 8 d 3H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#C[C@]1(C2CC2)CCN(c2ccnc(Cl)n2)C1=O | ir: 1 1 1 1 1 1 1 1 2 1 1 2 3 2 1 2 2 2 1 1 1 1 1 1 2 2 2 4 7 6 5 4 10 10 13 15 16 11 5 6 2 3 6 5 14 8 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 1 1 1 2 3 9 2 11 2 1 1 1 1 3 2 3 3 3 2 2 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 8 2 2 3 1 8 7 3 13 3 3 1 1 1 2 2 2 2 3 2 2 3 4 2 1 2 2 2 6 3 3 0 0 3 7 2 10 1 2 4 9 26 14 73 100 15 11 8 5 4 8 27 8 1 2 3 2 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 7 7 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 3 5 5 6 17 9 5 8 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 d 1H J 49 | 69 69 d 1H J 48 | 38 38 ddd 1H J 45 62 136 | 37 37 ddd 1H J 44 62 136 | 25 24 ddd 1H J 44 62 121 | 23 22 p 1H J 64 | 22 22 ddd 1H J 44 62 121 | 10 10 m 2H | 8 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCON=C1Oc2ccccc2C1=NO | ir: 6 4 13 7 3 3 9 29 62 29 7 8 4 4 1 3 20 27 4 4 1 1 0 1 1 3 2 1 1 1 2 1 1 1 1 4 10 9 6 2 1 0 15 14 2 1 1 0 4 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 11 2 1 2 1 3 9 6 2 1 4 39 5 5 1 1 2 1 5 6 4 7 37 100 23 5 5 6 6 4 30 4 0 48 5 1 4 5 25 3 1 1 1 1 1 1 20 17 3 1 0 1 1 1 1 1 1 0 1 2 3 14 16 2 0 1 1 0 0 1 1 0 1 3 6 9 1 1 1 1 0 0 0 2 1 3 36 0 0 1 1 0 5 1 0 0 1 3 2 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 4 2 3 9 28 3 1 4 2 2 2 36 41 1 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 dd 1H J 12 86 | 74 74 ddd 1H J 13 68 90 | 72 72 td 1H J 15 88 | 72 71 dd 1H J 14 68 | 41 41 m 2H | 41 40 td 2H J 8 47 | 30 29 t 1H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1n[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)cc12)c1ccncc1 | ir: 1 1 1 2 2 3 1 2 2 3 8 7 3 10 24 8 1 5 2 2 4 1 1 18 1 6 5 2 7 14 20 7 17 6 7 8 4 2 4 38 11 10 21 78 100 15 6 2 6 4 37 7 5 2 3 5 19 6 3 1 1 2 2 14 1 1 2 4 8 4 2 10 17 25 10 2 1 1 3 3 7 2 2 1 1 1 3 2 1 1 3 3 1 1 1 1 4 1 1 13 6 3 6 2 1 1 1 1 1 3 21 29 3 3 11 5 2 3 4 5 8 3 1 11 4 8 2 2 2 3 49 4 2 1 1 1 1 1 6 1 1 4 11 6 28 10 16 11 19 4 29 25 8 19 14 16 2 2 6 13 2 9 10 33 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 2 1 1 3 3 2 34 78 29 8 3 0 1 4 1 0 1 2 1 0 1 1 1 0 1 1 4 3 2 2 3 17 56 21 18 16 3 2 1 1 1 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 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 88 s 1H | 88 87 m 2H | 86 86 m 2H | 78 77 m 5H | 76 76 m 2H | 72 71 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ncccc1COc1cnc(OC)cc1C=O | ir: 18 15 8 7 9 6 9 10 7 7 6 12 16 29 29 24 42 5 13 23 46 25 8 7 8 3 4 4 8 20 17 5 6 4 11 8 14 11 30 77 29 15 6 6 5 10 4 9 4 3 4 3 3 3 3 4 4 4 5 19 22 25 20 22 8 7 6 7 32 17 14 10 3 2 6 8 4 4 3 7 14 3 3 3 7 5 6 16 7 3 4 3 4 6 6 4 7 2 3 3 4 10 10 9 5 5 0 14 14 7 7 63 31 6 9 3 2 4 11 8 42 100 15 8 2 5 30 21 8 31 9 3 3 4 6 25 37 6 22 6 31 57 10 2 9 8 7 2 4 6 3 3 13 8 37 15 20 6 5 2 7 54 5 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 2 1 3 2 1 1 3 2 1 2 3 3 3 6 4 3 2 2 4 3 2 2 4 2 2 5 7 16 6 19 38 30 7 5 6 3 2 2 3 2 1 2 3 2 2 2 3 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1; 1HNMR: 87 86 dd 1H J 21 45 | 78 78 s 1H | 78 77 ddt 1H J 9 18 79 | 73 72 dd 1H J 45 78 | 72 72 s 1H | 55 54 d 2H J 7 | 40 39 s 3H | 38 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cc1OCCCn1ccnn1 | ir: 1 6 2 3 35 4 5 4 4 2 2 3 2 4 2 4 3 6 6 7 15 26 61 8 13 14 10 18 9 6 7 12 8 28 10 8 3 8 2 2 3 7 4 2 16 21 13 5 4 26 54 15 4 5 38 29 10 0 1 2 1 1 3 3 1 0 2 6 16 7 10 16 4 4 2 2 1 4 2 8 3 7 16 27 3 2 4 1 1 2 2 10 4 17 15 5 2 5 33 7 3 22 13 2 2 4 3 3 3 28 23 5 5 9 2 3 4 4 3 2 1 3 2 9 8 2 3 2 2 1 1 2 2 1 1 2 19 31 2 4 7 100 13 14 32 6 49 15 2 24 10 3 7 8 11 42 30 64 15 4 3 1 2 1 49 10 2 6 28 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 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 5 3 5 2 2 2 2 1 2 3 4 7 9 23 59 22 15 12 22 9 7 5 3 2 1 1 2 2 1 6 4 1 2 2 4 5 7 18 28 19 60 70 45 3 2 2 1 1 2 3 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; 1HNMR: 87 87 d 1H J 66 | 87 86 s 1H | 78 77 d 1H J 24 | 77 77 dt 1H J 9 24 | 77 76 m 2H | 74 74 dd 1H J 22 71 | 73 73 m 2H | 72 72 dd 1H J 32 67 | 63 63 m 1H | 43 42 t 2H J 63 | 42 41 td 2H J 9 68 | 39 38 s 3H | 23 22 p 2H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1c(-c2ccc(F)cc2)noc1/C=C/c1ccccc1 | ir: 5 4 2 2 2 2 2 2 3 4 3 5 7 6 2 4 5 3 4 15 11 14 31 40 10 8 3 4 4 12 11 5 4 4 7 9 7 12 6 3 11 47 7 10 3 1 1 2 2 1 2 2 3 5 20 14 10 10 4 4 2 2 2 5 4 2 3 3 10 8 8 5 4 4 7 7 15 34 39 9 9 13 5 2 3 3 4 2 2 3 2 4 2 1 2 2 2 1 2 2 4 6 2 2 2 4 2 3 4 13 5 5 9 2 2 2 2 2 2 2 3 2 3 3 3 2 2 2 3 3 3 5 5 7 5 14 12 7 2 3 3 3 15 18 5 0 39 38 4 11 6 1 25 21 6 2 3 8 2 0 1 3 6 2 2 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 4 10 16 10 52 62 24 16 10 2 5 5 2 7 59 100 8 3 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 76 76 m 2H | 75 75 ddt 2H J 14 42 63 | 74 73 m 2H | 73 72 d 1H J 159 | 73 72 m 1H | 72 71 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc2c(OCc3ccccc3)cccc2c1OCc1ccccc1 | ir: 2 2 0 1 3 2 2 3 7 7 8 5 6 2 5 4 4 5 4 11 12 2 67 47 11 9 7 7 1 2 3 8 3 6 3 3 2 4 10 23 32 8 9 18 16 8 5 1 1 2 2 5 10 4 2 1 4 9 1 0 2 1 2 1 2 1 8 3 4 3 2 5 2 5 2 7 11 100 15 1 4 4 2 1 1 1 1 2 5 9 7 3 1 2 1 1 2 5 6 1 2 2 1 4 6 3 2 1 0 1 1 1 2 2 1 1 2 3 6 3 2 1 1 2 3 2 1 1 1 2 3 6 9 19 8 8 6 5 1 7 9 14 33 48 8 6 13 5 3 5 6 6 6 41 10 2 1 1 1 1 1 1 1 0 1 1 1 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 1 0 0 0 0 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 1 0 0 0 1 1 0 1 1 1 0 1 1 2 0 4 5 8 3 43 40 31 18 3 4 1 3 2 1 7 96 24 2 1 1 1 0 1 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 dd 1H J 11 79 | 80 80 d 1H J 86 | 78 77 d 1H J 86 | 74 74 dq 4H J 12 75 | 74 73 dd 4H J 62 75 | 73 72 m 3H | 71 70 m 1H | 51 51 dt 4H J 8 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1noc(-c2cccc(Cl)c2F)c1C | ir: 12 6 9 6 5 18 17 11 7 43 25 8 3 7 9 4 2 5 7 6 16 10 7 4 5 5 5 4 4 5 5 4 5 30 6 4 8 7 42 4 7 9 6 1 3 10 9 17 16 10 5 1 3 7 4 2 4 9 4 1 4 7 4 1 5 7 4 2 5 6 5 9 19 10 4 12 79 9 4 2 7 7 5 3 7 7 4 4 7 6 4 18 10 6 12 8 7 6 3 7 6 18 1 7 12 6 0 4 8 5 1 5 8 6 3 8 11 14 6 11 15 13 4 43 25 7 4 6 28 6 5 8 59 30 11 38 67 8 3 7 7 8 2 7 6 5 51 7 7 22 2 8 13 2 3 15 6 1 4 14 4 1 3 6 4 1 4 6 4 1 4 7 4 1 4 7 3 1 4 6 3 1 4 6 3 2 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 2 3 6 4 1 3 6 4 1 4 6 4 1 4 6 4 1 4 6 3 2 4 6 3 2 4 6 3 2 4 6 3 2 5 5 3 2 5 6 3 2 5 5 2 3 5 5 3 3 6 5 2 4 6 7 4 4 7 5 2 6 7 6 2 5 8 8 45 25 19 8 100 25 5 4 5 4 6 4 3 4 6 4 2 5 5 3 2 5 6 3 3 5 5 3 3 5 5 3 3 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 2 4 6 4 2 4 6 4 2 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 5 5 3 3 5 5 3 3 5 5 2 3 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 4 6 4 2 4 6; 1HNMR: 76 76 ddd 1H J 13 41 104 | 75 74 ddd 1H J 12 38 90 | 73 72 dd 1H J 90 103 | 45 44 q 2H J 64 | 26 26 s 2H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(S(=O)(=O)Nc2ncc3ccccc3c2C2CC2)cc1C | ir: 40 18 14 42 6 6 12 10 8 8 35 4 13 4 3 4 4 16 24 25 7 10 15 8 4 62 11 11 9 4 9 8 9 29 17 15 22 8 19 10 9 24 82 24 8 6 6 16 22 14 32 20 9 12 27 11 15 9 4 2 5 7 9 4 13 19 11 7 4 4 2 37 6 11 4 13 16 9 6 4 5 3 5 4 80 18 15 23 11 6 12 5 10 13 44 3 4 4 13 28 10 3 2 4 11 23 64 94 20 10 4 51 10 6 3 7 20 9 14 4 6 4 10 28 59 9 1 4 5 2 1 5 7 5 59 38 41 25 11 7 3 10 17 52 13 24 8 59 59 9 12 14 12 4 16 15 4 2 2 2 3 4 2 3 2 2 10 8 3 0 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 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 2 1 1 2 2 1 1 2 2 1 1 2 3 2 1 3 2 1 2 2 2 2 2 10 4 7 8 17 39 57 42 24 13 10 4 3 5 2 3 3 2 1 3 4 2 1 2 2 1 1 2 2 2 3 6 23 100 25 5 3 2 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 84 84 d 1H J 20 | 80 79 m 2H | 79 79 m 1H | 79 78 m 1H | 78 78 dd 1H J 22 92 | 75 74 m 2H | 39 39 s 3H | 35 34 p 1H J 62 | 25 24 s 3H | 10 9 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(-n2ccccc2=O)ccc1-n1cnc(CN)c1 | ir: 4 4 1 4 3 10 15 8 4 5 5 5 6 6 6 21 10 2 4 4 4 1 0 5 7 7 6 6 4 2 7 5 8 3 21 8 12 4 6 11 9 1 3 4 3 4 9 6 8 13 9 12 16 52 28 40 19 5 10 16 9 35 8 10 8 6 8 23 18 34 49 41 10 12 7 7 5 7 6 19 6 15 14 35 14 23 8 9 8 4 4 6 4 3 5 15 7 5 9 9 35 58 29 9 3 5 5 4 0 5 14 7 5 10 4 2 2 4 10 14 18 11 32 51 4 11 31 23 8 5 11 9 7 14 8 6 8 9 11 12 7 7 22 41 3 7 6 5 22 5 3 9 16 12 42 26 9 5 3 2 2 3 3 1 3 28 3 0 14 6 2 1 2 5 1 17 4 4 3 1 2 3 1 1 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 3 2 0 1 3 2 0 1 2 2 0 1 3 1 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 2 1 2 3 2 3 7 4 2 4 7 6 6 8 8 17 9 2 8 6 30 30 49 100 99 23 19 15 6 3 6 5 5 3 3 4 6 7 10 8 6 9 11 19 46 44 46 39 10 8 6 7 1 1 4 3 0 1 2 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 3 2 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0; 1HNMR: 83 83 d 1H J 21 | 81 81 d 1H J 78 | 80 80 d 1H J 18 | 78 78 m 2H | 77 77 dd 1H J 14 74 | 72 72 ddd 1H J 13 75 90 | 64 63 td 1H J 8 75 | 62 61 dd 1H J 7 92 | 41 41 td 2H J 9 58 | 39 39 s 2H | 25 24 t 2H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC1(O)CCN(CCc2coc3ccc(F)cc23)CC1 | ir: 3 5 5 6 4 6 11 16 11 8 12 9 7 9 3 6 7 5 4 5 10 4 4 1 4 2 1 1 1 3 1 1 1 1 1 2 1 1 2 1 2 3 4 1 2 2 4 5 7 11 5 9 12 6 6 16 10 9 6 11 15 6 10 10 14 8 8 16 10 2 3 2 3 7 57 18 28 36 15 100 47 30 3 4 7 11 12 9 13 7 17 4 7 6 6 5 2 3 2 3 3 7 6 3 4 2 3 6 4 2 1 2 5 5 2 2 3 1 0 4 5 5 3 3 2 4 3 7 5 10 20 14 28 10 5 12 6 2 2 3 4 12 23 2 1 1 0 1 1 19 13 2 13 2 1 2 1 0 0 1 1 12 4 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 2 3 2 1 2 2 2 3 13 8 4 12 10 7 6 2 3 3 6 9 4 2 3 3 5 7 23 25 9 7 3 4 2 22 16 3 2 1 1 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 m 1H | 75 74 m 2H | 72 71 ddd 1H J 26 82 101 | 33 33 s 1H | 29 28 td 2H J 9 59 | 28 28 m 4H | 27 27 t 2H J 59 | 26 26 ddd 2H J 38 66 125 | 20 20 t 2H J 67 | 18 18 ddd 2H J 38 65 136 | 16 15 ddd 2H J 38 65 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Br)[C@@H](O)CBr | ir: 3 3 5 3 7 7 8 4 5 3 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 1 1 0 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 9 18 9 1 2 2 10 20 11 2 3 2 4 1 1 1 2 1 1 1 3 3 1 1 2 1 1 1 1 1 1 1 2 1 1 1 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 4 3 1 0 1 1 0 1 1 1 0 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 0 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 2 2 2 3 2 2 1 2 2 1 0 1 2 1 0 4 32 100 15 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; 1HNMR: 47 47 ddt 1H J 33 44 77 | 45 44 m 2H | 38 37 dd 1H J 32 118 | 37 37 s 3H | 35 35 dd 1H J 32 118 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(Nc2ccc(NC(=O)OC(C)(C)C)cc2)c2ccccc2n1 | ir: 6 8 8 4 6 3 5 2 1 6 29 27 7 3 5 4 5 4 3 1 2 2 2 2 5 14 23 25 11 13 13 14 9 6 3 2 5 22 8 4 3 3 2 16 20 9 2 2 2 14 22 12 9 4 8 8 13 21 6 4 3 5 3 5 3 11 10 8 5 5 12 3 14 3 5 5 4 2 2 2 2 1 2 1 1 4 2 1 3 2 1 1 1 1 1 1 2 4 4 3 3 4 5 8 39 5 2 2 2 6 1 5 4 15 10 2 2 2 2 3 3 3 1 1 2 2 3 4 4 8 8 5 4 4 9 6 2 2 3 4 4 0 49 21 77 10 3 3 5 19 15 44 15 21 100 11 9 54 15 5 2 1 1 3 4 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 2 2 2 2 3 3 5 9 5 11 22 27 22 15 9 4 6 3 2 2 2 2 1 1 2 2 3 2 1 1 2 2 2 5 15 29 38 20 21 4 3 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 93 s 1H | 83 83 m 1H | 80 80 dd 1H J 15 73 | 78 78 td 1H J 13 71 | 77 76 m 2H | 76 75 m 4H | 75 75 ddd 1H J 13 68 97 | 26 25 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. |
CC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2)[C@@H](C(=O)O)C1 | ir: 2 7 6 3 33 25 22 9 9 13 43 19 9 13 14 11 5 7 5 27 41 72 100 28 25 7 4 5 3 4 8 5 3 2 1 3 3 2 2 44 93 6 6 4 3 3 4 5 2 2 2 0 1 3 1 2 2 2 2 1 2 3 6 2 2 3 2 7 7 8 2 3 2 2 4 5 18 17 38 33 11 9 2 2 1 2 3 5 4 7 2 3 5 3 2 4 6 18 36 9 5 14 5 11 4 6 20 20 12 7 4 6 2 8 7 26 10 11 7 7 6 4 13 8 3 2 6 5 11 9 10 11 15 30 18 14 4 3 2 2 6 23 31 46 30 6 10 3 4 2 26 51 12 5 3 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 2 4 4 5 4 4 4 7 12 10 8 16 47 38 23 22 26 16 4 2 2 3 3 2 45 38 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 4H | 72 71 dtd 2H J 8 15 61 | 39 38 dd 1H J 26 113 | 38 37 m 1H | 37 36 ddd 1H J 18 44 114 | 35 34 m 1H | 29 28 m 1H | 28 27 dtt 1H J 19 44 89 | 27 25 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(CO)Cc1ccccc1 | ir: 3 6 4 14 17 27 30 13 11 26 31 37 26 11 23 39 26 15 38 11 15 17 15 7 5 5 5 4 3 8 23 10 8 7 4 2 3 5 9 54 67 14 13 20 23 23 28 14 40 7 5 6 5 6 4 6 41 55 18 7 4 3 2 9 20 3 6 5 14 16 43 5 4 3 6 9 10 10 12 8 15 11 2 5 11 11 24 99 100 73 17 12 11 6 1 3 3 8 5 1 5 3 6 9 20 46 22 9 6 3 4 4 3 30 24 15 59 22 21 12 17 17 14 9 1 2 8 3 2 3 6 5 6 17 18 12 4 2 1 2 2 3 19 12 4 5 8 3 2 1 1 14 5 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 2 2 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 0 1 1 2 0 1 3 3 2 4 3 3 1 3 4 5 0 11 25 32 48 22 6 2 6 5 4 64 70 30 14 5 2 2 2 2 2 3 4 14 100 33 5 5 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 73 73 m 2H | 73 72 m 1H | 72 72 ddt 2H J 9 15 65 | 40 39 ddt 1H J 43 59 71 | 37 36 m 1H | 34 34 m 2H | 30 29 m 2H | 27 27 ddt 1H J 9 81 124 | 24 24 dd 3H J 14 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(C(F)(F)F)nsc1SC | ir: 31 27 8 15 31 10 7 9 15 9 3 8 12 6 1 10 21 12 4 10 11 4 4 9 10 4 3 10 10 6 4 11 12 4 12 33 38 5 6 11 10 9 5 12 8 2 5 12 8 2 6 12 7 1 6 12 8 1 15 14 8 1 8 12 6 2 14 23 6 4 9 12 6 3 11 15 6 3 9 10 5 4 9 86 11 5 9 9 5 6 11 44 4 5 11 9 2 7 53 34 8 7 11 8 3 6 12 9 7 14 54 18 0 10 20 10 18 14 23 8 4 8 14 6 3 9 11 6 5 10 13 6 4 8 11 15 6 9 10 4 3 9 10 4 30 10 9 3 4 10 9 3 4 11 100 9 8 10 7 3 6 10 7 3 6 10 7 2 6 11 7 2 7 11 6 2 7 11 6 3 7 10 6 3 8 10 5 3 8 10 5 3 8 9 5 4 9 9 4 4 9 9 4 4 9 8 4 5 9 8 3 5 10 8 3 6 10 7 3 6 10 7 2 6 11 7 2 6 11 6 2 7 11 6 3 7 10 6 3 7 10 5 3 8 10 5 3 8 9 5 4 8 9 5 4 9 9 4 5 9 8 5 5 9 9 4 6 10 9 5 8 10 9 7 6 12 9 3 8 14 10 6 10 18 57 14 10 12 7 3 7 10 6 3 7 10 6 4 8 9 5 4 8 10 5 4 8 9 5 4 8 9 5 4 8 8 4 5 9 8 4 5 9 8 4 5 9 7 4 6 9 7 3 6 10 7 3 6 10 7 3 6 10 6 3 7 10 6 3 7 10 6 3 7 9 6 4 7 9 5 4 8 9 5 4 8 8 5 5 8 8 5 5 8 8 4 5 9 8 4 5 9 7 4 6 9 7 4 6 9 7 4 6 9 7 3 6 10 7 3; 1HNMR: 44 43 q 2H J 64 | 27 26 s 3H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCC(C(=O)c2ccno2)C3=O)C(=O)O1 | ir: 2 18 27 8 6 16 8 13 9 22 20 8 16 27 25 6 6 7 9 6 3 9 7 4 9 11 21 19 38 63 17 22 15 29 10 19 5 9 49 2 6 11 6 3 9 22 5 2 3 6 8 8 5 8 22 16 9 9 5 0 4 8 6 3 5 6 9 6 7 8 3 9 5 5 2 7 5 9 2 1 4 9 5 10 9 8 9 4 4 4 2 4 8 6 2 3 8 8 4 11 9 6 2 4 9 12 6 10 23 10 20 21 20 9 7 6 19 12 6 18 17 33 28 13 13 24 4 42 22 33 8 11 8 7 7 7 12 28 14 13 10 10 22 23 40 28 16 17 21 61 54 100 19 15 37 14 10 2 2 5 2 3 7 16 4 1 3 5 2 1 2 4 3 0 3 4 2 1 3 4 2 0 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 5 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 4 1 1 3 3 2 1 3 4 2 2 4 4 2 2 4 4 2 3 5 3 2 5 5 6 8 6 7 5 3 7 16 12 16 29 16 18 67 24 32 11 10 5 7 3 0 3 5 3 2 3 4 2 1 3 4 2 2 5 5 8 25 49 11 8 5 5 4 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4; 1HNMR: 83 83 d 1H J 18 | 78 77 d 1H J 81 | 75 74 dd 1H J 21 81 | 74 73 dt 1H J 9 20 | 72 72 d 1H J 16 | 54 54 t 1H J 66 | 48 47 qd 1H J 16 39 | 41 41 dd 1H J 16 130 | 40 38 m 2H | 38 37 ddd 1H J 40 66 136 | 35 34 ddd 1H J 41 65 136 | 29 28 m 2H | 20 18 m 2H | 18 16 m 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CNCc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1 | ir: 4 3 2 2 3 1 1 4 3 1 2 2 2 2 2 4 4 3 2 3 2 6 20 14 15 12 7 5 4 3 1 4 4 7 3 6 8 3 42 35 21 9 5 5 4 3 4 7 8 1 3 4 3 8 7 5 2 1 3 3 1 2 2 4 1 2 3 5 9 12 9 10 3 2 3 3 4 2 2 2 2 1 3 4 1 1 2 2 1 1 2 2 1 2 5 3 2 1 3 6 19 10 3 4 5 11 7 3 18 5 3 5 5 8 4 3 2 5 10 8 30 11 12 9 3 5 4 2 2 3 10 6 62 10 5 9 6 11 6 4 20 71 40 12 10 4 4 3 3 1 2 3 7 21 100 7 17 5 2 8 3 3 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 2 2 1 2 3 2 1 2 3 3 1 3 5 9 6 38 47 23 5 6 8 7 3 3 3 2 1 2 4 1 1 2 3 3 2 4 6 5 6 7 8 12 34 15 4 3 1 3 2 1 1 2 1 1 2 3 4 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 90 89 d 1H J 70 | 84 83 dt 1H J 9 60 | 79 78 dd 2H J 31 51 | 77 77 dd 2H J 31 51 | 76 75 dd 1H J 10 22 | 75 74 q 1H J 56 | 73 72 m 2H | 71 70 m 1H | 45 45 dq 2H J 9 55 | 38 37 t 2H J 60 | 29 28 td 2H J 8 76 | 22 21 tt 2H J 59 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCCCCC(=O)C(F)(F)F | ir: 8 11 10 6 21 13 5 7 2 3 5 7 5 5 5 3 3 19 6 3 3 13 9 9 8 9 13 12 9 5 3 2 4 2 4 11 31 33 11 11 15 11 7 5 5 9 12 3 2 2 7 3 4 7 3 1 2 3 2 1 3 4 6 6 9 8 13 4 7 6 7 13 19 26 3 2 5 3 2 1 2 2 1 1 2 2 1 2 2 2 1 5 3 3 5 9 39 45 84 22 15 19 34 11 24 35 43 22 8 8 8 8 6 14 1 9 6 18 13 46 64 21 10 23 18 7 9 7 6 21 20 6 8 7 7 9 5 11 6 18 11 47 38 72 83 100 22 16 5 1 3 4 2 0 1 3 2 0 1 2 1 0 1 3 2 0 1 3 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 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 4 3 13 19 17 9 8 14 9 12 6 7 11 22 44 61 12 0 4 5 4 1 2 3 1 1 2 3 1 1 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 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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: 37 36 s 2H | 26 26 tq 2H J 19 111 | 23 22 t 2H J 85 | 17 15 m 4H | 14 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(=O)c3cc(C)ccc3sc2c1 | ir: 17 5 2 7 12 10 5 5 1 2 3 7 5 4 1 5 1 4 8 5 2 1 1 1 1 3 8 5 6 3 2 1 2 1 3 6 3 0 1 1 1 1 1 3 13 14 4 2 3 3 2 1 10 16 5 3 9 2 1 0 10 2 1 2 1 2 6 30 13 2 1 4 5 2 1 4 1 1 1 1 1 1 4 3 2 5 1 1 1 1 2 2 2 0 3 5 6 16 4 1 2 1 1 1 1 8 1 1 1 0 1 0 1 1 10 15 4 8 13 3 6 1 11 49 8 4 3 5 5 11 4 9 2 1 0 1 1 0 2 17 3 1 0 2 5 90 6 50 10 0 10 8 7 9 8 5 2 1 0 1 1 2 1 3 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 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 1 1 0 0 1 0 0 0 1 2 0 1 1 1 0 1 1 1 0 1 2 3 6 7 9 73 100 21 9 3 4 3 1 1 1 1 1 1 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 m 2H | 81 81 d 1H J 89 | 77 77 d 1H J 79 | 77 76 m 1H | 74 73 m 1H | 39 39 s 3H | 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. |
CC1(C)C=C(I)C2(CC1)OCCO2 | ir: 3 2 3 3 9 10 6 6 2 4 15 60 5 2 0 6 16 7 2 44 9 9 9 2 2 2 2 2 2 2 2 2 4 2 2 2 2 2 3 2 2 2 2 2 2 4 12 3 2 2 2 2 2 1 10 12 2 4 30 0 8 56 100 54 66 18 5 7 8 20 8 4 2 2 2 2 2 2 2 2 2 2 2 2 4 10 13 31 16 22 13 37 16 23 4 3 4 5 10 17 8 14 9 73 28 5 20 6 5 9 4 2 6 6 12 18 15 32 22 15 10 18 22 91 58 17 18 36 19 14 38 9 4 3 4 2 3 3 2 2 2 2 2 1 1 2 2 1 2 2 2 2 2 3 4 8 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 4 6 7 4 5 12 23 14 5 9 5 5 5 6 22 92 17 65 11 6 2 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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; 1HNMR: 63 63 hept 1H J 10 | 40 39 m 2H | 39 38 m 2H | 21 21 m 2H | 17 16 ddd 2H J 9 63 85 | 11 10 d 5H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=[N+]([O-])c1ccc(CBr)cc1 | ir: 1 2 4 2 0 3 4 4 2 22 9 8 6 63 4 12 1 3 3 2 5 3 4 2 3 2 3 2 6 7 3 8 5 4 4 1 2 6 3 1 1 4 4 2 2 4 3 1 2 4 4 2 5 61 22 7 12 100 15 6 3 3 2 1 2 3 2 1 2 4 9 1 2 3 1 1 3 3 2 1 3 3 2 1 3 3 3 5 4 4 18 69 17 5 2 2 3 3 1 1 3 3 1 3 7 6 6 7 11 8 2 3 3 2 1 2 4 2 1 3 4 3 11 11 31 7 4 12 9 3 1 2 3 1 1 2 3 1 1 2 3 1 2 3 3 2 4 10 22 28 9 21 6 6 14 10 3 1 6 4 3 1 12 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 2 3 3 2 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 2 2 1 1 3 2 1 2 3 2 2 2 7 4 5 3 8 2 2 3 5 9 5 16 33 43 32 24 94 18 2 6 7 4 1 3 4 4 2 3 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 82 81 m 2H | 76 76 dq 2H J 9 79 | 45 45 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(S(C)(=O)=O)cc1OCCNC(=O)OC(C)(C)C | ir: 11 17 16 22 72 6 13 17 19 18 8 10 9 8 9 6 4 4 5 21 38 7 4 4 7 7 6 16 47 32 20 9 19 13 8 6 29 22 7 8 5 2 3 2 3 5 3 2 2 3 2 3 4 4 29 36 19 11 6 6 8 7 4 2 7 26 31 12 3 11 16 4 6 4 5 13 4 33 5 5 2 3 7 8 7 100 17 10 11 4 12 22 6 4 4 3 5 5 6 6 7 6 5 21 2 49 7 5 6 6 0 18 15 14 5 3 5 5 40 20 18 26 19 11 12 9 12 11 15 12 6 11 2 2 3 2 1 3 3 5 6 16 24 40 67 13 10 20 25 60 14 19 4 4 7 3 2 2 2 3 2 1 5 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 2 2 2 2 2 2 3 6 9 3 3 3 3 4 4 2 3 4 4 3 35 18 31 49 26 31 10 11 5 3 3 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 3 6 21 59 33 34 6 2 3 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 81 81 d 1H J 92 | 77 77 dd 1H J 22 92 | 74 74 d 1H J 22 | 54 53 t 1H J 49 | 43 43 t 2H J 44 | 39 39 s 3H | 36 35 m 2H | 32 32 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CC=CCCC(=O)N[C@@H](C)COC1=O | ir: 0 1 1 1 0 1 1 1 1 2 2 2 1 1 2 1 4 5 2 4 3 4 9 10 2 6 9 24 14 3 2 4 6 41 63 42 11 3 3 1 4 5 2 0 2 4 2 1 7 5 2 2 1 2 1 0 1 1 1 1 2 3 1 2 2 2 2 5 6 3 1 0 4 5 3 2 5 3 1 1 1 1 1 2 2 2 1 1 1 1 1 0 1 1 0 1 2 1 1 2 13 6 3 3 4 7 4 10 7 5 5 6 5 7 13 11 7 12 6 19 10 8 10 16 9 6 7 11 12 6 3 7 5 4 5 8 5 10 6 5 9 4 38 15 5 1 3 3 2 1 4 25 100 38 4 1 4 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 2 2 1 1 2 2 3 2 3 3 3 3 5 9 16 18 18 17 3 3 3 2 2 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 3 4 37 43 29 14 3 1 2 2 1 2 4 2 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 62 61 d 1H J 88 | 56 55 m 1H | 55 54 dtq 1H J 17 66 99 | 43 42 dd 1H J 49 117 | 41 40 dd 1H J 48 117 | 40 39 dqt 1H J 49 68 88 | 25 23 m 2H | 24 22 m 4H | 22 21 m 1H | 12 12 d 3H J 68 | 12 11 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl | ir: 11 6 4 18 5 4 11 2 6 5 3 5 8 9 11 55 4 5 8 5 9 3 2 3 4 2 2 1 1 1 1 2 1 2 3 4 4 3 2 2 1 7 3 2 2 2 2 1 4 2 1 1 2 6 8 11 3 2 1 1 2 3 1 1 2 4 8 5 2 3 7 3 2 3 4 4 12 4 2 3 2 0 3 3 0 1 25 100 14 5 1 0 3 3 0 1 4 6 3 1 2 7 1 1 8 3 3 5 16 9 5 7 11 14 1 5 5 2 1 2 4 6 2 6 29 18 1 2 2 1 1 1 1 1 1 4 1 1 1 1 16 2 1 3 5 5 4 16 4 18 4 3 2 23 3 11 3 1 1 1 3 1 1 2 3 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 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 2 4 7 18 11 4 4 1 2 2 2 14 6 3 2 0 2 1 1 2 3 2 2 3 1 5 5 30 32 20 11 2 12 3 1 1 2 1 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 84 d 1H J 60 | 81 81 d 1H J 60 | 76 76 d 1H J 40 | 76 76 d 1H J 22 | 74 74 s 1H | 74 73 dd 1H J 22 81 | 71 71 d 1H J 81 | 51 51 dtd 1H J 7 49 57 | 42 42 d 1H J 59 | 37 37 d 2H J 50 | 35 34 q 2H J 60 | 12 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(CSc2nccn2-c2ccccn2)cc1 | ir: 1 1 1 3 1 1 4 6 1 1 1 1 0 1 2 3 4 1 1 0 0 0 0 0 0 0 0 1 7 3 5 2 2 1 2 3 11 8 8 17 13 6 5 5 10 7 5 2 1 1 1 0 0 1 1 5 5 1 1 2 4 100 3 1 1 3 5 3 7 2 1 1 0 1 1 2 5 13 6 2 30 5 1 3 4 6 6 5 13 11 3 2 2 2 4 21 8 13 7 4 2 3 25 25 5 3 2 2 3 9 24 3 2 1 1 4 4 2 1 1 0 2 6 8 3 2 1 1 2 1 0 1 3 6 13 12 3 1 0 1 2 5 25 9 4 11 29 5 1 2 3 6 2 1 1 0 0 0 1 0 1 4 6 2 1 1 0 0 0 1 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 3 2 4 2 2 4 4 3 6 11 30 15 30 54 57 54 35 10 3 5 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 0 0 0 0 0 0; 1HNMR: 84 83 dd 1H J 17 34 | 79 79 td 1H J 17 64 | 78 77 d 1H J 44 | 77 76 dd 1H J 13 61 | 75 74 d 1H J 44 | 74 74 dq 2H J 10 75 | 73 72 m 4H | 44 43 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1ncc(C(=O)c2ccc(Cl)c3ncccc23)c1O | ir: 3 6 2 2 4 2 0 2 8 2 0 2 6 2 1 2 3 2 1 2 3 2 3 5 6 6 12 17 40 18 5 8 5 1 1 5 30 2 1 3 18 4 6 11 100 13 10 12 12 2 3 4 7 5 6 12 4 5 9 2 2 3 2 26 10 0 2 2 3 3 7 10 8 2 3 2 1 0 3 4 2 2 13 12 4 7 26 5 2 1 3 3 3 6 4 2 7 8 3 19 15 4 6 13 21 3 2 4 1 2 3 2 10 4 3 2 1 2 4 1 2 7 3 3 13 3 2 2 1 2 4 4 6 3 2 3 7 6 5 1 3 25 20 9 7 4 3 1 8 5 2 0 68 7 4 10 51 3 4 2 2 2 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 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 0 1 2 1 0 1 2 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 1 1 1 1 1 1 0 1 1 1 1 1 2 2 1 1 2 1 0 1 3 2 2 4 4 11 5 8 18 39 4 4 9 25 80 15 3 5 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 88 88 dd 1H J 21 41 | 87 87 dd 1H J 21 78 | 78 78 s 1H | 78 78 d 1H J 95 | 77 77 d 1H J 95 | 76 76 dd 1H J 41 78 | 40 39 q 2H J 50 | 14 14 t 3H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1nc2cc(Cl)ccc2[nH]1 | ir: 2 1 1 2 1 1 1 1 1 1 1 2 1 1 5 1 2 1 1 1 1 1 3 8 84 1 0 1 1 1 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 6 4 1 1 1 1 1 1 2 1 1 1 1 4 6 1 1 1 1 1 1 1 1 1 0 1 15 10 2 1 0 1 1 1 1 3 4 1 1 4 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 5 1 1 1 1 1 2 1 1 1 9 4 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 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 2 3 3 4 2 1 1 1 1 1 0 2 100 36 2 1 0 1 1 1 1 1 1 1 1 1 1 5 2 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 78 | 75 75 d 1H J 22 | 73 73 dd 1H J 21 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CN(C(=O)Oc2ccccc2)c2cc(N)ccc21 | ir: 9 12 6 5 7 6 9 4 11 9 8 4 5 5 2 2 2 3 3 3 2 2 2 2 2 2 2 2 3 4 3 2 2 3 2 3 6 3 7 3 10 13 4 5 2 5 3 1 2 2 2 1 2 11 7 10 3 2 2 2 2 2 5 2 3 4 7 5 5 4 2 2 2 2 2 2 2 2 4 7 2 2 2 2 3 5 2 3 2 2 2 5 2 3 3 2 2 2 2 1 1 2 4 6 2 2 1 2 6 3 3 2 2 2 2 2 2 2 1 2 2 2 3 2 2 2 1 3 2 3 2 2 2 7 6 4 2 2 2 2 2 1 12 6 2 3 3 2 2 6 4 5 5 23 21 27 38 9 5 3 2 2 2 4 28 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 2 2 3 5 8 7 9 18 19 5 4 3 2 1 1 1 2 1 2 2 1 1 2 2 2 13 11 3 2 1 2 2 1 1 2 2 1 69 100 0 3 3 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 m 1H | 75 74 m 2H | 73 72 m 2H | 71 71 d 1H J 79 | 70 70 d 1H J 22 | 65 64 dd 1H J 22 79 | 44 44 s 2H | 41 41 s 2H | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(OC2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)sc4c3)CC2)cc1 | ir: 2 2 6 5 4 3 5 2 0 4 4 2 2 5 5 4 9 11 11 22 12 7 3 3 1 3 2 2 3 2 3 3 5 9 14 10 11 11 3 2 2 4 5 3 3 3 2 2 4 3 3 2 4 14 10 17 4 4 3 1 1 1 2 2 1 2 2 3 9 6 2 2 2 2 3 2 1 1 1 1 4 4 5 2 2 2 6 2 2 1 2 2 2 2 1 2 1 4 8 8 1 3 7 31 14 16 2 1 4 4 3 2 3 1 3 2 9 6 2 6 9 2 3 4 3 4 3 3 1 3 2 3 2 6 6 2 3 2 3 12 5 4 2 2 5 6 4 4 7 9 2 2 7 7 16 77 3 5 3 0 1 7 3 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 2 2 2 2 4 14 14 40 100 10 8 5 2 2 4 2 1 1 2 1 1 1 1 1 1 2 2 2 2 3 7 32 60 26 5 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; 1HNMR: 86 86 s 1H | 80 79 d 1H J 26 | 77 76 d 1H J 79 | 76 75 dd 1H J 27 80 | 71 70 m 2H | 68 67 m 2H | 45 44 p 1H J 46 | 38 37 ddd 2H J 60 87 125 | 35 34 ddd 2H J 60 88 125 | 24 23 d 3H J 9 | 22 21 dddd 2H J 46 60 88 131 | 20 19 dddd 2H J 45 60 86 131 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1ccc2cnc(NC(=O)OC(C)(C)C)cc21 | ir: 19 15 16 9 11 10 9 8 11 13 12 9 9 9 9 8 9 9 9 8 8 8 8 8 8 8 8 14 9 9 11 9 11 10 24 51 46 63 27 11 9 9 9 8 8 10 10 9 8 9 8 8 8 9 9 9 14 8 8 13 8 13 10 12 9 8 22 13 12 11 8 8 8 10 9 8 34 8 8 8 8 8 8 7 9 9 7 9 30 9 30 12 9 8 9 8 9 15 11 8 8 10 8 8 7 9 12 9 11 11 8 9 8 9 11 10 9 10 9 9 13 9 9 9 9 8 8 12 8 11 14 9 10 9 30 10 9 9 17 16 17 9 7 9 9 0 33 14 11 14 33 84 9 10 11 10 15 9 8 9 8 9 9 8 21 9 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 9 9 8 8 8 8 9 9 9 9 9 12 15 25 21 12 13 14 30 12 20 10 9 9 8 10 9 9 8 8 8 8 8 9 9 8 8 11 11 11 12 100 23 11 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 90 90 d 1H J 22 | 85 85 s 1H | 78 78 s 1H | 71 71 dq 1H J 7 55 | 65 65 dd 1H J 19 56 | 40 39 qd 2H J 9 51 | 15 14 s 8H | 14 14 t 3H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc(Nc2ccccn2)cc1 | ir: 3 4 6 6 3 5 2 4 4 8 8 16 7 4 5 7 7 19 11 8 6 8 10 8 5 7 9 9 3 6 4 8 6 16 12 7 5 12 46 39 21 8 3 6 6 5 6 5 6 4 7 6 12 35 47 17 40 16 6 21 29 98 3 7 5 6 4 2 14 42 66 68 9 6 4 6 8 6 15 22 32 5 9 7 4 5 6 3 5 4 4 7 7 12 3 2 7 12 8 3 3 2 6 9 20 4 4 4 1 2 2 3 10 4 3 2 2 5 5 10 16 10 24 14 12 12 11 4 12 14 11 19 21 10 30 11 39 14 8 6 2 4 11 29 11 4 4 3 9 5 13 76 17 3 11 3 5 15 64 4 5 2 5 5 2 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 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 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 0 1 1 2 1 3 1 2 2 4 3 3 3 2 10 6 35 13 74 3 6 5 5 3 2 3 4 6 10 8 7 17 46 53 42 18 32 20 29 100 82 56 58 56 40 13 6 8 5 4 1 1 2 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 85 85 s 1H | 81 81 dd 1H J 17 43 | 76 76 td 1H J 17 73 | 73 72 m 4H | 70 70 dd 1H J 14 75 | 68 67 ddd 1H J 15 44 71 | 54 54 t 2H J 63 | 40 40 tt 2H J 8 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(SCc3ccccc3)ccc21 | ir: 1 4 2 1 1 1 3 4 2 2 1 1 1 1 1 1 1 2 1 1 1 3 2 1 1 1 1 1 2 2 2 2 3 2 3 3 9 14 5 3 3 2 1 3 2 2 14 0 8 2 1 0 1 2 8 1 1 2 1 0 1 2 11 1 3 3 7 8 12 4 3 2 2 8 5 1 2 1 2 1 1 1 1 1 3 6 3 7 9 1 1 4 1 1 2 1 2 4 1 3 2 2 3 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 4 2 1 3 5 1 1 1 1 1 1 1 1 1 2 4 2 6 1 2 6 2 5 8 2 2 1 1 2 1 2 16 53 4 5 2 1 3 29 3 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 1 1 1 1 1 1 1 2 1 1 1 1 0 2 3 4 1 4 100 16 19 12 0 2 3 1 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 d 1H J 93 | 76 76 m 2H | 75 75 dd 1H J 22 73 | 74 73 m 7H | 73 72 m 2H | 71 70 m 2H | 68 67 d 1H J 92 | 42 42 t 2H J 9 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(N)nn1-c1ccc(F)cc1 | ir: 9 3 1 0 0 1 2 2 1 2 7 12 9 3 3 2 2 1 1 1 1 2 3 4 4 3 2 1 3 3 1 5 4 8 7 2 2 4 1 2 2 4 1 1 3 1 2 1 2 1 1 2 4 23 15 36 3 4 2 1 1 1 1 0 1 1 1 1 6 4 1 0 1 1 0 2 1 2 1 2 2 2 2 1 1 2 2 5 5 1 1 5 5 2 1 3 2 1 1 1 1 1 1 0 1 1 4 2 1 0 1 1 1 1 0 1 1 5 2 1 1 1 1 1 2 1 0 1 1 1 3 2 2 1 11 10 2 13 36 2 2 2 3 2 3 6 20 32 15 30 40 5 17 5 1 1 2 1 2 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 1 0 1 0 0 0 1 1 1 1 1 3 4 8 23 16 27 37 8 3 3 3 2 2 1 1 2 3 2 4 2 2 2 4 5 43 3 2 3 2 1 5 3 4 13 33 100 22 12 0 4 4 6 1 1 1 2 2 1 1 3 1 1 1 1 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 2H | 71 71 m 2H | 57 57 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC1=CCc2cc(OC)ccc21 | ir: 7 5 9 8 3 4 4 4 3 4 5 3 4 5 5 4 3 6 7 10 4 5 4 4 3 4 5 4 4 4 5 9 6 4 4 4 3 4 5 3 5 5 5 3 4 3 5 4 4 2 4 13 33 100 77 12 7 11 8 1 4 7 6 0 41 25 14 35 17 6 7 6 9 10 5 5 5 4 3 3 3 3 4 3 4 5 6 15 5 9 20 6 5 4 3 4 5 8 16 4 4 5 4 8 10 19 14 21 6 8 5 5 4 6 5 5 6 6 5 33 6 6 13 18 10 6 6 6 4 7 5 4 4 3 3 3 4 4 4 4 4 5 16 4 4 3 3 4 5 16 6 6 13 14 23 25 7 5 3 3 4 4 11 5 4 3 3 3 3 3 3 4 4 3 3 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 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 4 4 3 3 4 4 3 4 5 5 5 6 9 12 6 10 6 5 3 7 8 7 22 49 8 48 60 31 18 11 9 4 3 4 5 4 3 4 4 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 74 73 m 1H | 69 68 m 2H | 60 60 tt 1H J 13 49 | 42 42 dd 2H J 9 48 | 38 38 s 2H | 27 26 td 2H J 13 72 | 16 15 p 2H J 73 | 14 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. |
CCNC1=NN(c2cccc(C(F)(F)F)c2)CC1 | ir: 5 8 11 10 1 6 15 3 0 33 79 14 52 15 8 6 10 11 10 3 4 7 3 3 3 4 3 2 2 4 6 13 4 3 4 2 2 4 3 1 2 5 4 2 4 14 4 49 4 6 5 4 5 4 2 1 3 6 3 1 3 4 5 5 4 8 6 8 21 13 17 7 3 4 2 4 5 9 4 1 6 5 3 1 3 3 1 1 3 3 1 1 3 3 1 2 8 8 5 8 8 2 1 2 4 3 1 3 4 3 3 5 22 20 22 8 10 10 2 10 7 13 4 6 7 11 11 13 4 3 2 4 8 16 5 12 8 3 2 2 3 8 20 12 11 1 2 4 4 3 4 7 100 13 6 7 5 15 3 4 3 1 2 5 3 1 2 4 2 0 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 2 2 3 3 1 2 3 3 3 5 6 4 1 3 6 3 6 11 10 12 24 58 3 3 2 3 4 2 1 3 3 2 2 2 4 2 1 3 3 3 3 4 10 7 10 76 63 7 5 7 7 4 2 3 4 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 76 76 t 1H J 22 | 75 75 dd 1H J 62 107 | 75 74 ddd 1H J 13 21 109 | 72 71 ddd 1H J 13 22 62 | 65 64 t 1H J 38 | 40 39 m 2H | 33 33 qd 2H J 38 60 | 26 25 m 2H | 13 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C(=O)OC)=C(C)N | ir: 1 2 3 2 2 5 25 12 4 4 3 2 2 1 2 2 2 2 2 1 2 2 3 4 2 2 8 6 9 4 3 3 0 4 2 10 17 20 13 7 3 4 2 3 4 5 3 5 2 2 1 4 1 1 1 1 1 4 3 2 2 1 1 2 1 1 2 1 3 7 2 1 1 4 6 3 4 2 1 1 2 1 1 2 7 17 13 1 2 1 1 1 1 1 0 1 1 1 0 0 0 1 1 0 1 0 1 1 2 5 12 1 1 0 1 1 1 4 4 5 4 1 0 0 1 0 0 1 1 0 0 2 2 0 0 1 1 0 1 1 1 0 1 3 2 1 1 3 0 2 2 2 76 11 3 5 11 86 12 3 2 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 1 2 1 0 0 0 0 0 0 0 0 1 1 1 1 8 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 2 2 8 2 1 2 2 0 2 1 0 1 2 8 100 7 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: 80 80 s 2H | 38 38 s 6H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1scc2c1N(C(=O)N1CCC(CCCCN3CCCCC3)CC1)c1ccccc1NC2=O | ir: 2 3 2 2 2 1 1 2 0 1 3 2 3 3 3 3 2 6 3 3 1 1 2 3 1 7 5 2 1 1 2 0 1 9 4 3 9 17 7 29 15 100 12 13 60 45 13 12 11 6 2 5 3 4 2 1 4 3 4 3 3 1 1 2 2 2 2 3 5 1 3 0 1 1 2 2 1 2 1 2 7 8 3 3 6 4 6 3 7 4 2 3 10 2 5 20 4 3 3 3 4 4 4 7 9 2 6 10 3 3 4 2 7 3 6 7 6 8 27 7 3 3 5 3 4 22 8 7 10 15 4 5 4 2 2 4 6 5 30 10 5 18 2 3 3 26 8 2 1 11 1 2 1 3 20 15 19 32 3 3 2 8 1 3 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 1 2 4 4 5 2 3 3 1 2 4 3 5 11 3 12 21 12 8 6 10 3 1 1 1 1 0 1 1 1 1 0 3 2 1 1 1 2 5 7 36 50 13 4 1 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 99 98 s 1H | 80 80 s 1H | 76 75 dd 1H J 14 82 | 75 75 dd 1H J 14 75 | 73 72 td 1H J 13 80 | 72 71 td 1H J 14 76 | 38 37 ddd 2H J 60 87 121 | 35 34 ddd 2H J 60 87 121 | 25 24 m 9H | 19 18 ddt 2H J 58 86 125 | 17 16 m 6H | 16 14 m 5H | 14 12 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(C2CCC(=O)CC2)c2cc(F)ccc21 | ir: 0 7 5 4 7 3 5 18 5 4 2 2 3 3 4 3 21 5 4 10 7 2 5 2 1 4 3 2 1 2 1 1 1 4 3 2 2 2 2 1 2 2 2 1 3 4 1 3 5 10 15 6 20 56 100 14 4 8 6 6 5 5 2 1 8 34 89 36 18 3 9 5 4 6 3 1 4 12 8 13 2 3 1 1 2 2 1 2 2 3 1 5 6 5 2 3 5 12 2 4 11 32 12 8 16 6 3 4 9 7 5 5 4 4 11 17 7 24 22 24 12 23 30 34 13 10 29 11 7 5 4 3 2 1 1 4 3 2 1 2 2 3 6 12 41 76 6 8 7 3 5 10 30 18 5 3 5 0 1 2 1 0 7 3 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 2 2 1 1 1 2 1 1 2 2 1 1 3 2 2 2 3 2 2 3 11 5 6 7 7 6 6 11 7 5 23 50 16 18 63 26 49 41 56 8 2 5 2 1 1 2 1 3 3 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 1 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 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 0 1 2; 1HNMR: 74 73 dd 1H J 46 78 | 71 70 dd 1H J 27 122 | 70 70 m 2H | 37 37 s 3H | 32 31 m 1H | 27 26 ddd 2H J 57 84 148 | 26 25 ddd 2H J 57 84 148 | 22 21 ddt 2H J 56 84 136 | 20 19 ddt 2H J 56 84 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1sc(SC(C)C)c2c1CCc1nc(C)oc1-2 | ir: 1 3 5 5 8 15 32 8 3 6 5 6 4 3 2 1 1 1 1 1 2 3 3 3 4 2 4 5 2 1 1 2 2 3 4 2 1 0 0 1 1 1 1 1 4 3 1 1 1 1 1 1 1 1 1 1 1 0 2 1 2 4 1 7 1 1 1 2 2 4 3 4 9 8 3 2 3 9 10 7 3 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 3 2 2 1 1 2 1 0 2 4 15 16 4 11 6 5 10 5 8 5 6 5 4 4 3 6 9 4 7 7 6 7 8 4 4 5 5 3 10 11 3 8 100 6 1 1 1 0 2 10 24 4 1 0 1 19 6 1 0 1 3 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 2 4 2 2 3 1 3 4 2 3 4 3 7 2 9 10 18 6 3 2 2 1 1 3 6 5 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; 1HNMR: 44 43 q 2H J 64 | 38 37 hept 1H J 51 | 31 31 m 2H | 31 30 m 2H | 25 25 s 2H | 14 13 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C=Cc1cc2c(cn1)[nH]c1ccccc12 | ir: 2 3 1 1 1 1 1 4 8 4 11 2 18 4 9 1 3 2 5 3 7 25 77 13 100 4 4 5 1 1 2 1 2 1 7 2 17 3 2 1 3 2 13 7 6 3 2 0 1 2 1 0 1 2 1 0 4 6 1 1 1 2 1 2 4 5 2 1 6 5 6 5 1 16 27 3 4 6 10 28 7 4 8 12 3 2 1 1 4 4 2 2 2 2 2 4 2 3 2 1 2 2 1 1 2 2 1 1 3 4 34 7 10 3 2 2 2 1 1 1 2 1 1 2 10 12 9 2 2 2 1 3 4 8 7 3 2 2 1 2 6 3 4 43 12 7 9 4 2 1 1 6 6 3 2 2 1 0 1 2 4 8 1 2 1 1 1 3 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 2 1 1 1 1 2 1 2 6 2 7 10 10 10 20 15 10 2 1 1 2 2 1 30 89 5 1 1 2 1 1 1 2 1 1 1 2 2 2 11 6 10 3 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 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; 1HNMR: 90 90 s 1H | 82 82 s 1H | 82 81 m 1H | 78 77 d 1H J 166 | 75 75 dd 1H J 20 75 | 74 74 td 1H J 13 74 | 73 72 m 1H | 68 67 d 1H J 165 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1CCCCC1C(=O)c1ccc(Br)cc1 | ir: 2 1 1 1 1 2 1 3 2 2 2 4 4 9 4 2 2 4 8 8 4 17 12 4 5 3 8 4 7 1 2 1 2 2 2 3 8 12 6 6 2 1 1 2 1 0 1 2 1 2 1 3 3 2 12 12 6 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 3 1 4 15 24 7 4 2 3 2 2 2 1 2 1 1 1 1 1 1 1 2 3 1 2 1 2 1 3 3 2 3 4 5 12 11 19 4 8 3 4 2 3 3 1 1 1 2 2 3 3 4 3 1 2 2 4 3 3 6 3 2 2 3 4 5 10 6 27 9 2 2 1 6 5 5 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 1 2 2 1 2 2 3 3 3 2 3 7 1 13 13 5 2 2 2 1 0 3 8 100 63 4 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 78 77 m 2H | 35 35 dt 1H J 59 100 | 29 29 dt 1H J 61 99 | 20 19 m 2H | 18 16 m 3H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(SC)(c1cccc(Oc2ccccc2)c1)C(C)C | ir: 9 2 3 2 2 3 13 12 19 18 12 5 2 2 2 1 0 1 2 3 2 2 1 1 0 1 2 1 2 3 2 5 10 13 18 1 2 4 3 7 33 46 6 5 8 1 4 7 18 11 2 1 1 1 1 0 1 2 1 2 3 2 1 2 7 8 12 21 23 9 7 6 10 5 5 3 3 5 11 3 3 4 5 3 3 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 3 0 3 22 29 20 6 5 5 2 2 2 5 7 8 17 10 5 6 4 4 2 2 3 8 12 2 1 2 5 3 3 33 11 2 2 5 9 9 18 37 38 81 2 1 1 3 2 11 3 9 5 15 23 1 2 5 1 5 12 6 3 1 1 2 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 0 0 1 1 0 0 1 0 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 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 2 1 1 1 1 1 1 2 2 4 3 6 4 12 18 13 29 100 63 11 6 2 1 1 1 1 2 2 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 73 m 2H | 73 73 t 1H J 74 | 73 72 ddd 1H J 14 21 75 | 71 71 tt 1H J 14 75 | 70 70 dt 3H J 15 75 | 70 69 t 1H J 21 | 38 37 s 2H | 29 28 p 1H J 67 | 22 22 s 2H | 11 11 d 3H J 66 | 11 10 d 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCN(C(=O)OCc2ccccc2)CC1C(=O)CBr | ir: 9 11 8 21 9 16 16 24 29 17 7 19 30 46 27 9 22 6 8 8 10 5 6 6 8 10 10 5 4 23 10 8 4 7 4 8 10 9 9 60 38 22 15 3 4 5 6 2 4 5 3 0 3 7 5 3 4 8 4 2 5 5 3 8 17 17 6 6 16 23 5 7 4 5 3 2 4 10 5 3 4 6 2 2 8 8 7 5 8 23 7 8 8 6 3 4 5 11 8 5 5 7 7 13 15 17 6 23 12 19 7 26 53 15 22 14 18 29 10 39 36 28 14 16 25 10 10 20 24 10 8 12 13 33 42 26 15 16 7 10 13 36 49 32 17 13 17 9 7 12 81 65 27 6 4 3 3 1 2 4 2 1 2 4 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 2 3 2 2 3 3 2 2 3 3 1 2 3 3 2 2 3 3 2 3 4 5 2 6 7 10 8 7 12 11 5 8 13 13 19 35 100 12 44 22 19 9 3 5 6 4 3 5 7 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 74 73 m 5H | 52 51 s 2H | 40 39 m 2H | 38 38 d 1H J 132 | 37 37 dd 1H J 49 115 | 37 36 ddd 1H J 59 87 121 | 35 34 ddd 1H J 60 87 121 | 29 28 dtq 1H J 15 47 78 | 21 20 dqt 1H J 55 66 77 | 20 19 ddt 1H J 58 88 126 | 17 16 ddt 1H J 58 86 126 | 10 9 dd 3H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CCOc1ccc(CNc2ccc3ncccc3c2)cc1 | ir: 4 12 12 6 3 3 16 11 43 21 14 3 9 5 5 2 4 14 3 3 3 2 5 1 2 9 10 1 1 1 1 1 2 1 1 2 2 1 1 7 7 2 2 1 1 2 2 3 4 2 2 7 7 14 17 17 51 6 11 3 2 2 2 3 2 6 2 2 8 23 7 4 3 2 1 1 1 1 1 1 2 1 13 7 2 7 1 14 11 3 1 2 2 1 3 2 4 7 6 29 2 4 2 5 3 1 1 2 5 3 0 1 3 2 0 3 4 10 14 10 4 2 1 3 2 2 2 2 1 1 0 1 2 3 11 4 3 29 5 3 4 23 2 4 2 2 2 5 58 12 2 10 45 39 7 33 24 7 2 1 1 0 1 1 0 1 0 2 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 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 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 1 1 1 0 0 1 1 0 0 2 2 1 1 1 1 1 1 2 1 0 1 3 3 3 6 17 11 100 51 12 5 4 2 2 3 1 1 1 1 0 1 0 2 3 2 2 2 2 6 3 7 18 92 50 8 6 4 1 1 1 1 1 0 1 1 1 0 1 1 1 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 0 0 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; 1HNMR: 88 87 dd 1H J 17 41 | 82 81 dt 1H J 19 84 | 77 76 d 1H J 82 | 75 74 dd 1H J 42 83 | 73 72 dp 2H J 9 86 | 72 71 t 1H J 21 | 70 69 dd 1H J 22 82 | 68 68 m 2H | 49 48 t 1H J 53 | 45 44 dt 2H J 9 54 | 41 41 t 2H J 52 | 30 30 t 2H J 52 | 27 26 q 4H J 69 | 11 10 t 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cc(-c2ccc(F)cc2)c2ccc(CBr)cc2o1 | ir: 3 5 4 2 1 1 4 1 1 3 2 1 5 2 1 2 1 1 1 1 1 1 1 3 5 2 1 1 1 2 5 1 1 3 4 13 28 5 5 11 3 2 5 2 2 1 1 1 1 2 1 1 1 2 5 24 22 5 3 3 1 0 7 10 2 6 15 49 14 2 1 1 1 1 1 1 2 2 1 2 1 1 10 2 2 2 2 1 5 8 8 15 2 2 7 3 2 1 1 1 4 6 1 1 1 2 2 3 4 4 7 3 12 12 1 1 1 3 14 3 3 4 8 6 7 5 4 2 3 5 16 4 2 1 1 2 12 3 1 1 1 1 2 0 1 21 2 1 53 8 68 16 8 23 3 3 2 1 100 4 2 0 7 29 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 1 1 1 2 1 2 7 13 1 66 88 32 33 4 1 2 5 2 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 m 2H | 76 75 d 1H J 79 | 74 74 dt 1H J 8 18 | 73 72 m 3H | 63 62 s 1H | 45 44 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=N[C@@H]1COC[C@H]1O | ir: 10 7 6 8 8 10 4 11 7 7 10 8 6 7 5 8 8 4 8 7 9 9 12 9 6 7 13 9 8 5 3 4 4 3 4 3 3 3 3 3 3 3 3 3 3 3 5 4 7 5 8 16 7 4 4 6 8 8 9 7 5 4 5 7 6 3 4 4 3 4 11 6 12 6 10 18 16 12 10 8 5 6 5 5 11 10 24 100 51 19 11 37 32 9 10 5 7 10 9 7 2 5 6 5 6 5 4 4 4 4 4 3 2 3 4 3 2 3 5 3 4 5 6 4 2 4 4 3 3 4 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 1 3 3 1 2 6 6 65 11 0 2 5 3 2 2 3 3 2 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 4 4 5 3 3 5 5 3 5 6 6 7 3 3 3 3 3 3 4 5 18 22 36 7 3 3 3 2 2 3 2 2 2 3 2 2 3 2 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 41 40 dddt 1H J 16 31 47 79 | 40 39 m 2H | 39 39 dd 1H J 13 110 | 38 38 d 1H J 48 | 38 37 ddd 1H J 18 52 99 | 37 37 ddd 1H J 18 31 109 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCn1nc(-c2ccccc2)ccc1=O | ir: 1 2 3 2 1 14 3 3 9 3 2 2 1 1 3 1 0 8 5 3 13 9 2 1 8 2 2 1 1 3 3 9 3 3 2 0 0 3 3 16 6 52 21 15 6 4 17 10 11 4 4 2 2 1 3 19 59 67 37 5 19 50 15 4 3 6 2 0 10 3 4 20 97 9 10 17 6 4 4 4 3 7 12 3 17 3 2 1 1 2 2 2 1 7 2 4 2 2 1 1 2 1 1 1 2 1 1 1 2 2 13 5 4 3 3 7 7 2 2 4 16 6 6 9 12 6 6 3 4 4 11 29 13 14 35 92 22 8 4 21 29 10 6 3 3 28 2 11 7 8 18 5 3 5 2 1 1 1 1 99 2 2 2 6 2 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 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 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 3 0 5 2 2 1 1 2 3 3 7 4 32 74 18 93 14 1 3 5 1 2 3 5 3 14 11 66 30 21 12 9 3 2 10 100 10 4 2 2 4 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 77 m 3H | 75 74 m 3H | 69 68 d 1H J 91 | 40 40 t 2H J 52 | 32 31 td 2H J 10 60 | 31 30 ttd 2H J 10 51 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C#N)NC(=O)c1ccccn1 | ir: 3 9 7 10 8 4 5 9 11 4 4 2 1 6 21 4 2 2 0 1 1 1 1 1 2 5 1 6 6 4 3 8 6 5 12 13 11 97 26 7 4 3 1 5 11 2 2 3 2 2 2 3 1 0 7 16 4 2 2 5 8 6 2 5 3 4 17 5 8 5 3 2 6 13 7 7 3 1 4 7 3 3 3 5 0 0 1 1 0 0 1 1 2 1 2 1 2 2 3 3 9 1 1 1 0 0 1 1 1 1 1 3 5 11 28 16 4 4 6 6 11 34 30 5 6 10 3 2 11 14 26 13 3 3 3 4 33 4 2 1 2 5 8 32 26 100 64 15 8 4 1 3 2 5 7 3 2 3 11 1 1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 12 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 1 2 1 1 1 1 2 2 2 2 6 5 2 5 6 6 2 21 13 27 6 2 1 1 1 1 1 1 1 1 1 1 1 7 6 10 12 3 1 1 3 12 42 90 34 6 6 3 3 0 0 1 1 0 0 1 1 1 0 1 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 17 43 | 82 82 d 1H J 92 | 81 80 dd 1H J 14 77 | 79 78 td 1H J 17 75 | 74 74 ddd 1H J 13 42 73 | 53 53 d 1H J 92 | 43 42 m 2H | 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. |
CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCCl)cc2)cc1 | ir: 4 4 7 3 6 5 5 6 11 4 1 3 5 2 2 3 3 1 1 3 4 2 3 2 2 3 2 4 6 1 5 19 9 7 8 12 14 25 19 15 22 6 7 4 11 5 4 8 3 7 8 38 26 95 85 76 20 3 10 10 4 0 2 5 4 3 10 13 13 100 13 4 2 2 3 3 3 2 3 4 1 1 2 3 2 2 3 7 6 4 3 3 5 4 4 4 6 4 4 6 8 5 16 11 7 5 4 3 5 6 16 7 9 32 32 16 17 22 18 5 22 11 11 16 9 6 11 5 6 9 44 59 17 6 5 3 1 4 4 1 2 5 14 19 75 33 35 9 15 9 16 12 28 7 3 5 3 5 2 1 4 3 2 2 7 5 2 0 1 3 1 0 1 3 2 0 2 3 1 0 1 2 1 0 2 2 1 0 2 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 3 1 0 1 2 1 0 1 3 1 0 1 3 1 1 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 4 3 2 3 4 7 2 5 8 4 7 5 5 9 7 9 50 47 30 24 69 21 33 15 2 5 6 3 3 2 2 2 2 3 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 79 78 m 2H | 77 76 m 2H | 76 76 m 2H | 70 70 m 2H | 41 41 t 2H J 50 | 39 38 qt 1H J 46 58 | 38 37 t 2H J 38 | 37 36 ddd 1H J 28 46 118 | 36 35 ddd 1H J 28 46 119 | 22 22 tt 2H J 37 49 | 21 20 ddt 1H J 48 68 118 | 20 19 ddtd 1H J 28 48 66 124 | 19 17 m 2H | 12 12 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCC(=O)N(CCN)OCc1ccccc1 | ir: 3 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 1 1 2 2 1 2 5 3 2 3 3 1 2 3 5 5 2 2 1 1 1 1 3 13 13 7 3 6 3 6 5 10 7 7 4 12 34 42 6 2 2 2 3 3 9 7 3 1 3 3 4 1 3 4 4 38 31 20 11 27 7 3 3 3 8 11 28 4 2 1 1 1 3 1 1 1 1 1 4 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 0 1 3 3 2 2 1 9 7 5 3 5 3 3 3 4 10 16 11 15 34 100 23 7 4 5 3 1 2 16 6 2 10 23 2 1 1 2 1 0 1 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 0 1 1 2 2 2 1 1 1 1 1 1 2 3 2 4 13 25 20 4 2 1 1 1 1 1 2 2 3 6 8 24 20 7 5 6 5 4 8 68 45 9 4 2 1 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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; 1HNMR: 74 73 tddd 2H J 11 21 36 45 | 73 73 m 3H | 49 48 t 2H J 69 | 48 48 t 2H J 8 | 35 34 t 2H J 60 | 30 29 m 4H | 26 25 t 2H J 68 | 25 24 t 2H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)c2ccccc2)cc1Cl | ir: 2 3 7 1 1 2 3 1 0 2 4 4 2 2 5 4 13 12 4 3 3 9 2 1 1 3 1 1 1 4 10 7 4 3 6 2 4 5 2 5 12 5 6 3 3 2 5 11 4 4 4 7 4 4 36 8 6 8 5 3 4 12 15 20 8 13 23 26 44 15 16 4 16 14 6 7 8 4 2 3 3 4 5 7 4 5 4 9 21 8 7 3 2 9 6 2 2 3 25 29 10 2 1 1 3 2 1 8 8 4 4 6 100 5 11 9 14 5 2 4 4 4 14 9 2 12 31 12 15 37 50 30 19 14 11 13 7 3 0 3 4 1 18 5 4 4 19 5 10 12 20 9 15 3 2 2 1 0 1 2 1 4 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 1 1 1 2 1 1 2 3 2 2 2 2 2 2 2 5 7 7 14 24 96 39 29 3 3 4 3 2 1 4 4 3 3 9 16 20 7 15 14 15 5 9 13 30 5 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 76 75 dq 2H J 14 73 | 75 75 m 2H | 74 74 ddt 2H J 10 69 79 | 74 73 m 1H | 73 72 m 2H | 72 71 m 3H | 51 51 m 1H | 40 39 q 2H J 63 | 33 32 d 2H J 64 | 30 29 tt 2H J 9 61 | 22 22 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)C(c2ccc(O)cc2)(c2ccc(F)c(-c3cncs3)c2)N=C1N | ir: 2 2 3 3 4 4 5 5 2 3 4 4 4 5 2 5 3 9 3 5 8 8 5 4 3 6 3 10 8 8 9 13 9 5 7 4 5 4 5 7 3 5 5 6 8 4 3 1 5 7 3 2 3 6 9 16 20 7 4 3 4 0 3 2 3 2 2 5 4 3 3 2 3 2 3 3 2 4 2 7 24 10 10 5 7 8 6 45 2 2 2 4 3 2 2 2 2 1 3 3 2 2 1 1 1 2 3 3 8 2 1 2 2 3 4 3 2 2 1 4 3 3 1 3 2 3 2 3 3 2 3 3 3 7 3 2 2 5 2 2 7 4 4 13 4 1 2 10 35 50 14 6 5 9 8 4 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 11 5 13 30 8 5 4 2 2 3 3 8 3 2 2 1 2 2 2 2 4 5 13 4 2 3 1 2 3 3 3 5 28 100 10 8 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 89 d 1H J 16 | 86 86 s 1H | 81 81 t 1H J 18 | 76 75 dd 1H J 24 33 | 74 73 m 4H | 68 68 m 2H | 64 64 s 2H | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1nc2c(N)nc3c(c2n1CCCCNS(=O)(=O)c1ccc(F)cc1)CCCC3 | ir: 4 3 0 5 5 2 7 8 5 21 6 4 9 6 5 1 1 2 2 1 2 3 3 4 2 1 2 2 1 1 1 4 2 3 1 1 5 4 3 2 2 3 1 1 3 2 4 1 2 1 2 2 9 18 12 10 5 3 1 1 1 2 1 1 3 4 9 23 4 2 2 7 6 4 1 1 1 2 1 1 1 3 18 1 5 100 3 1 4 16 15 5 0 1 2 2 1 12 8 2 3 1 1 2 2 4 8 10 20 10 7 11 15 13 2 5 3 3 10 4 7 5 2 8 9 1 2 3 2 2 2 1 1 1 1 1 3 1 1 0 0 1 1 0 1 2 3 2 2 2 0 0 1 1 2 1 1 1 0 0 2 1 0 2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 2 2 3 4 5 2 3 3 2 1 2 6 21 9 4 8 3 3 3 1 1 1 1 1 1 1 1 1 1 1 2 5 1 2 2 20 6 2 8 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 73 72 m 2H | 61 61 s 2H | 57 57 t 1H J 67 | 41 41 t 2H J 64 | 37 37 t 2H J 58 | 33 33 s 2H | 32 31 m 2H | 30 29 dt 2H J 54 66 | 29 29 t 2H J 57 | 28 27 m 2H | 19 18 m 6H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(N)cccc1OCCCO | ir: 12 19 13 13 7 6 4 10 5 4 4 4 6 2 1 3 2 4 4 2 3 2 1 2 2 1 2 2 3 1 1 2 2 5 1 2 2 2 1 2 2 1 2 3 3 1 5 7 14 7 3 2 2 1 2 2 1 0 1 2 1 1 1 2 2 2 5 5 2 1 1 2 1 1 2 2 1 1 2 2 3 2 7 8 3 3 2 8 14 22 10 4 7 2 8 4 3 2 2 1 1 1 2 1 0 1 2 1 1 1 3 7 5 1 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 2 1 2 4 23 10 16 39 3 38 54 28 9 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 3 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 0 1 2 2 1 2 4 3 2 8 11 8 3 2 3 2 2 38 18 3 1 2 2 1 0 2 3 1 49 43 1 1 1 2 2 1 2 2 4 7 37 100 2 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 m 1H | 67 67 dd 1H J 13 82 | 66 66 dd 1H J 12 78 | 46 45 s 2H | 42 41 t 2H J 63 | 38 37 q 2H J 61 | 28 27 t 1H J 58 | 21 20 p 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCOc1cccc(Br)c1 | ir: 6 3 7 3 3 3 0 1 2 1 0 1 1 2 1 1 1 1 1 1 3 5 1 2 2 6 3 3 4 5 9 4 2 1 1 2 1 1 1 2 2 5 2 3 3 2 13 23 5 2 2 3 4 1 1 1 3 0 1 1 2 12 3 3 6 5 53 38 15 7 6 3 1 2 3 5 11 1 18 2 14 3 3 1 2 4 8 7 2 1 1 1 2 2 1 2 3 4 7 6 3 2 2 1 0 1 2 2 0 1 1 2 3 8 14 14 7 8 10 20 3 15 5 3 4 11 3 6 5 3 2 4 7 4 9 2 2 2 5 11 50 4 7 8 67 9 5 4 1 2 1 10 2 23 9 1 1 3 2 3 7 3 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 3 3 6 6 5 3 4 2 1 7 30 75 22 25 98 100 14 5 3 2 4 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 74 74 ddd 1H J 11 22 80 | 73 72 t 1H J 80 | 70 70 t 1H J 21 | 69 68 ddd 1H J 11 21 79 | 41 40 t 2H J 64 | 37 36 s 2H | 25 24 t 2H J 89 | 21 20 tt 2H J 64 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CCCc2c1[nH]c1ccc(Br)cc21)c1c(Cl)cccc1Cl | ir: 2 3 4 3 3 8 5 7 2 3 4 2 3 3 5 3 8 5 4 3 3 14 6 4 5 6 3 2 3 7 3 7 5 18 10 43 13 9 5 5 8 7 4 2 2 4 6 13 4 3 4 15 55 16 7 0 8 4 2 1 2 4 2 1 5 4 18 11 3 3 3 2 5 4 2 4 3 3 3 2 3 3 2 3 3 3 2 2 3 7 4 3 4 3 2 2 4 6 4 23 3 3 2 3 3 5 5 4 5 13 8 4 4 4 3 3 5 4 4 5 5 3 2 3 4 3 2 3 5 3 20 3 3 2 9 3 4 4 8 6 23 2 7 8 5 9 7 68 13 4 2 4 4 2 3 100 5 4 3 3 3 3 6 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 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 1 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 3 2 2 2 2 3 2 2 3 2 2 2 3 2 2 2 3 3 3 3 3 3 3 3 5 3 4 9 4 10 51 12 6 6 5 3 4 3 2 3 3 3 2 3 3 2 3 4 3 3 3 3 6 15 48 24 10 14 6 4 3 2 2 4 4 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 87 87 s 1H | 80 79 d 1H J 70 | 75 75 dd 1H J 71 92 | 75 74 dd 2H J 11 82 | 74 73 d 1H J 23 | 73 72 dd 1H J 26 73 | 72 72 d 1H J 73 | 49 48 dt 1H J 38 69 | 29 27 m 2H | 23 22 dddd 1H J 39 62 86 126 | 21 19 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(CCCOC1CCCCO1)CCCC(N)=O | ir: 2 3 7 2 2 8 3 2 3 8 3 5 6 10 19 28 9 27 14 10 4 3 6 5 6 19 17 44 35 16 21 26 15 6 8 4 2 2 2 3 9 12 5 3 3 1 5 13 6 2 3 2 3 2 5 3 1 1 3 9 2 0 2 5 2 2 3 5 3 2 5 7 7 8 10 30 17 9 2 3 6 3 2 1 1 1 1 1 2 2 2 1 4 3 3 3 2 5 3 5 4 3 2 8 8 12 29 6 5 4 15 12 5 5 6 10 12 11 19 20 10 5 5 11 2 2 4 5 7 10 14 4 1 2 2 2 1 2 2 2 2 7 5 13 100 9 7 1 1 2 1 1 1 2 2 3 13 22 12 5 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 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 2 1 3 3 4 7 5 9 4 3 1 5 4 5 7 6 18 17 10 6 3 2 1 1 2 1 1 1 1 1 0 1 1 1 1 2 5 9 21 4 2 1 1 1 1 1 1 1 2 2 48 29 4 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 62 62 s 2H | 46 45 t 1H J 34 | 42 41 m 2H | 37 36 m 2H | 36 35 m 1H | 35 34 dt 1H J 62 112 | 24 22 m 3H | 18 15 m 13H | 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. |
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](c1cccc(OS(=O)(=O)C(F)(F)F)c1)CO2 | ir: 10 6 18 20 10 11 20 15 60 44 35 12 5 7 10 13 2 4 8 2 0 2 4 2 1 8 10 9 4 3 4 16 10 3 3 7 3 2 2 1 2 3 5 1 1 5 18 4 12 14 4 5 9 2 6 22 6 2 4 3 2 13 5 3 4 6 19 19 14 16 52 100 12 4 2 1 2 3 4 5 2 2 3 3 9 52 20 6 4 4 4 10 12 4 2 1 4 6 15 2 4 8 5 4 4 3 2 2 2 2 1 2 5 17 9 7 6 13 14 12 7 10 33 14 10 10 11 10 8 4 7 10 6 6 4 6 4 7 5 5 12 6 5 2 2 1 1 1 1 2 6 54 11 3 1 16 6 1 1 1 3 6 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 3 3 2 4 6 2 3 4 4 6 2 4 8 10 12 31 16 11 59 7 5 3 2 2 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 73 72 t 1H J 79 | 72 72 dt 1H J 12 79 | 71 71 dt 1H J 14 80 | 70 70 q 1H J 9 | 40 39 dd 1H J 38 115 | 38 36 m 3H | 34 34 ddd 2H J 38 66 126 | 32 31 dddd 1H J 39 49 57 66 | 23 22 dd 1H J 47 139 | 22 22 dd 1H J 67 138 | 21 20 ddd 2H J 38 66 134 | 18 17 ddd 2H J 38 66 134 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1nc(-c2cccc(S(=O)Cc3ccccc3)n2)sc2ccccc12 | ir: 2 6 5 4 4 7 4 4 8 11 1 2 2 1 1 1 2 1 3 3 5 2 2 2 1 1 2 2 9 10 5 3 2 2 2 4 4 20 4 6 32 21 13 8 6 8 19 69 18 3 1 5 2 0 2 3 1 0 1 2 2 0 2 9 5 2 3 5 3 0 18 0 2 2 2 2 2 6 3 5 5 4 5 3 2 5 9 4 13 4 2 2 1 1 2 2 3 11 3 2 3 4 2 2 1 3 35 2 5 8 5 2 2 2 3 3 1 2 2 2 5 6 3 2 2 2 3 7 18 9 14 3 3 3 22 7 6 100 4 4 5 6 4 15 5 2 5 12 3 2 3 4 39 1 14 6 3 10 4 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 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 2 1 1 1 1 1 1 2 1 1 1 3 4 2 2 2 2 2 3 9 15 9 19 50 67 20 4 4 2 2 2 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 dd 1H J 13 73 | 82 81 dd 1H J 59 73 | 81 80 dd 1H J 13 60 | 80 79 dd 1H J 16 69 | 79 79 dd 1H J 18 71 | 77 76 td 1H J 16 72 | 76 75 td 1H J 17 70 | 74 74 qtd 2H J 12 23 43 | 74 73 m 3H | 44 43 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(C1CC1)n1c(-c2cc(C(F)(F)F)ccn2)noc1=O | ir: 1 3 4 4 1 1 2 2 1 1 2 3 2 2 2 1 1 3 3 2 6 12 4 0 0 2 3 1 2 4 4 1 2 3 3 1 14 11 35 58 23 17 10 5 9 3 2 1 3 4 2 1 4 6 1 2 2 8 12 2 3 2 1 0 2 5 2 2 13 52 22 3 1 1 2 6 3 2 1 1 2 3 4 2 5 16 8 12 8 7 6 13 19 15 13 14 17 85 100 6 3 15 12 4 2 1 1 2 9 4 2 7 9 3 1 6 47 34 2 2 2 1 1 2 2 1 2 1 2 4 17 2 3 2 2 10 13 12 4 4 4 4 3 5 7 8 14 10 26 62 28 49 22 6 6 4 1 1 1 1 1 8 5 2 1 0 1 1 1 1 2 1 1 1 1 5 4 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 2 2 1 1 1 1 0 1 2 2 2 20 21 20 16 10 18 37 68 33 18 24 38 9 6 5 3 1 2 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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; 1HNMR: 87 86 d 1H J 37 | 81 80 dq 1H J 10 21 | 76 75 ddq 1H J 10 21 31 | 27 26 p 1H J 63 | 12 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCC1CCCN(C(N)=O)C1 | ir: 1 3 3 2 2 2 4 3 4 6 11 9 10 23 13 7 7 6 8 3 3 3 3 2 3 3 4 3 4 3 3 3 3 10 15 23 8 11 12 13 15 5 6 10 6 2 4 7 6 6 6 7 8 3 4 17 21 31 24 7 8 5 4 1 3 3 6 13 8 48 24 63 9 12 15 2 6 5 4 3 7 13 13 4 3 3 4 4 3 2 3 5 3 3 2 2 3 2 2 2 3 3 4 3 3 2 2 4 4 2 3 6 10 8 3 3 4 3 4 4 5 8 11 17 4 5 6 7 4 6 5 46 43 22 17 11 14 23 11 14 5 3 5 4 3 2 2 4 4 0 31 35 9 5 4 1 6 82 90 100 4 3 3 2 2 2 3 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 2 3 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 3 3 3 4 3 3 3 3 4 4 0 4 4 3 2 2 2 2 2 2 2 2 4 3 3 3 8 15 27 17 24 16 15 23 11 26 14 13 22 5 6 8 5 3 45 44 39 4 4 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 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 53 53 s 2H | 37 36 dd 1H J 48 118 | 36 35 ddd 1H J 36 64 126 | 35 34 dd 1H J 49 119 | 34 33 ddd 1H J 36 63 125 | 28 27 m 1H | 27 26 m 1H | 19 18 pt 1H J 49 67 | 18 15 m 6H | 15 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)COc1ccccc1Cn1cnc(-c2cc(C#N)ccn2)c1 | ir: 1 1 1 1 2 2 2 1 3 1 5 4 1 4 2 2 1 1 1 0 2 3 2 2 1 1 1 0 3 4 1 1 2 3 4 1 2 1 4 8 6 12 28 19 3 2 3 4 1 2 3 1 1 1 1 0 1 1 3 9 7 2 1 1 2 6 1 3 3 2 4 3 10 18 13 3 3 6 3 3 10 4 2 2 3 2 1 1 8 12 4 4 7 4 3 6 5 4 15 15 5 6 9 8 3 9 7 9 4 24 25 8 4 6 9 5 5 6 10 8 16 2 3 3 5 3 1 1 3 3 7 4 3 1 1 3 5 14 4 7 3 6 10 6 2 0 1 3 18 20 2 1 1 0 1 1 1 1 7 6 2 1 1 1 1 1 7 1 1 1 5 1 0 0 1 1 0 0 2 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 7 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 1 1 2 3 5 2 3 1 3 2 3 6 3 6 3 10 12 7 47 22 47 100 41 96 17 6 4 1 1 1 1 0 1 1 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 89 88 d 1H J 45 | 83 82 d 1H J 21 | 77 77 dt 1H J 8 17 | 77 76 dt 1H J 8 16 | 75 75 dd 1H J 21 45 | 74 73 ddt 1H J 9 17 70 | 72 72 td 1H J 18 78 | 71 70 ddd 1H J 12 70 79 | 68 68 dd 1H J 12 79 | 54 54 q 2H J 9 | 38 38 d 2H J 50 | 20 19 dtt 1H J 50 72 145 | 10 10 d 6H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C(F)(F)F)cc2c1cnn2C(C)=O | ir: 51 67 8 21 21 26 2 10 17 8 2 10 17 11 17 73 31 12 4 15 14 5 3 12 14 7 6 12 12 6 11 13 19 11 5 14 11 2 5 13 10 2 6 14 10 1 6 15 9 1 9 15 9 7 10 16 7 0 13 17 7 1 9 15 7 1 13 77 27 3 47 32 6 3 11 17 10 6 11 13 5 3 11 12 4 3 11 12 4 5 16 36 8 6 14 12 1 49 37 30 39 9 20 19 4 8 16 11 1 9 19 29 57 65 46 19 7 18 38 31 17 16 16 7 5 13 14 8 7 44 29 41 8 11 18 32 5 12 13 4 4 13 41 58 10 13 39 100 6 13 11 5 18 15 9 15 15 13 9 3 7 13 9 3 7 13 8 1 7 14 8 1 7 14 7 1 8 13 7 2 8 13 6 2 9 12 6 3 9 12 5 3 10 11 5 4 10 11 4 4 11 10 4 5 11 10 3 5 11 9 3 5 12 9 3 6 12 9 2 6 13 8 2 7 13 8 1 7 13 7 2 8 13 7 2 8 12 6 2 9 12 6 3 9 12 6 3 9 11 5 4 10 11 5 4 10 10 4 5 10 10 4 5 11 10 4 6 11 10 4 8 12 9 3 7 12 9 3 7 13 10 7 10 21 15 10 25 27 47 19 11 14 9 3 9 14 7 3 9 12 6 4 9 11 6 4 9 11 5 4 10 10 5 5 10 10 5 5 10 9 4 5 11 9 4 6 11 9 3 6 11 8 3 7 12 8 3 7 12 8 2 7 12 7 2 8 12 7 3 8 12 7 3 8 11 6 4 9 11 6 4 9 10 6 4 9 10 5 5 10 10 5 5 10 9 5 5 10 9 4 6 11 9 4 6 11 8 4 6 11 8 3 7 11 8 3 7 12 7 3; 1HNMR: 86 86 s 1H | 84 83 m 1H | 79 79 dq 1H J 9 23 | 39 39 s 3H | 28 28 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NS(=O)(=O)Oc1ccccc1 | ir: 1 3 5 5 3 3 4 11 19 17 12 11 17 7 3 2 0 2 1 1 1 3 1 1 2 1 1 2 6 9 2 3 4 1 4 6 9 17 39 17 24 12 14 17 12 6 9 7 7 16 24 15 12 9 17 34 21 21 5 22 5 6 6 5 17 6 2 2 14 8 5 2 24 95 41 17 17 9 28 9 12 3 6 15 4 5 4 13 93 13 8 3 4 2 3 3 3 5 7 16 14 34 29 19 25 31 17 20 17 11 21 15 22 4 7 11 1 18 14 5 3 6 6 2 1 2 3 3 9 12 18 20 6 2 7 36 2 2 1 1 1 2 18 28 4 2 4 2 2 1 7 7 7 2 1 1 1 0 1 5 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 1 2 2 1 1 1 0 0 1 1 2 3 2 2 6 11 10 12 49 28 15 8 3 1 2 1 1 1 1 1 1 1 1 1 0 2 3 10 14 22 100 20 4 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 71 70 m 3H | 64 64 d 1H J 99 | 35 34 dp 1H J 66 97 | 12 12 d 5H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C(=O)OCCn1ccnc1 | ir: 3 2 2 2 1 1 1 2 20 3 8 3 5 2 4 4 0 1 1 0 0 1 1 2 1 1 2 2 2 9 13 5 2 2 2 1 7 10 35 12 8 12 9 3 3 4 2 1 1 2 3 7 7 6 2 1 1 2 1 0 3 5 27 4 6 4 6 3 8 3 9 2 1 3 2 1 4 3 3 9 11 5 5 7 2 2 8 3 3 1 1 4 2 2 3 7 9 7 7 25 15 5 3 29 5 2 4 6 24 25 16 6 7 5 10 9 5 5 5 5 7 9 8 7 18 13 3 4 11 12 7 22 16 9 13 2 3 2 2 23 51 7 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 4 4 1 1 0 1 1 1 4 4 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 2 6 4 5 7 13 12 5 4 2 2 6 6 5 44 36 33 14 23 75 100 14 31 24 7 4 1 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 0 0 1 0 0 0 1; 1HNMR: 77 76 tt 1H J 9 17 | 71 71 ddt 1H J 9 17 36 | 70 70 dd 1H J 18 38 | 59 58 dq 1H J 8 17 | 56 56 dq 1H J 15 27 | 45 44 t 2H J 44 | 42 42 tt 2H J 9 44 | 20 19 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(CC2CCCN2C)cc1OC(C)=O | ir: 4 1 5 13 2 3 1 3 2 2 1 2 6 20 12 10 3 5 5 1 3 6 5 5 8 6 6 3 3 3 1 0 0 1 3 2 1 1 1 1 1 2 2 1 5 4 2 0 1 3 3 3 1 1 5 11 7 1 6 3 2 8 4 0 9 7 23 10 9 3 7 2 5 6 7 5 2 2 1 2 6 72 10 5 4 5 5 4 7 17 4 7 6 12 13 41 12 8 14 2 2 3 3 6 10 3 4 2 4 3 9 6 1 1 7 5 3 9 13 9 6 11 12 43 42 21 25 16 5 4 7 4 2 2 3 2 1 1 2 2 6 3 33 13 100 37 9 7 7 32 8 10 4 9 6 3 2 1 1 0 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 2 4 4 2 2 3 2 3 3 5 6 4 2 6 4 14 31 15 17 90 42 14 5 5 2 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 70 d 1H J 90 | 69 69 ddt 1H J 8 16 90 | 69 68 dt 1H J 9 18 | 32 32 m 1H | 29 29 ddt 1H J 8 64 121 | 28 27 tddd 1H J 15 36 51 66 | 27 26 ddt 1H J 8 64 123 | 24 24 d 3H J 15 | 24 23 m 1H | 23 23 s 6H | 21 20 m 1H | 19 18 m 1H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.