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CC(C)(C)OC(=O)N1CCN(c2noc3c(F)cc(F)cc23)CC1 | ir: 13 19 21 12 12 10 10 10 10 26 16 20 11 13 12 26 33 10 4 5 16 10 8 9 17 10 4 5 4 8 8 9 40 4 3 6 6 4 6 6 4 4 6 4 4 2 3 5 3 2 3 4 3 2 4 5 4 2 6 10 7 9 7 9 72 59 61 29 28 15 6 5 3 2 4 5 3 2 4 4 3 3 7 19 5 3 5 5 3 3 4 4 3 8 8 5 6 6 11 7 5 5 7 24 13 9 9 5 2 25 8 15 9 15 7 6 5 14 11 24 16 44 57 28 13 12 18 11 13 17 11 14 11 19 27 19 20 32 15 7 3 7 12 37 6 7 6 0 9 76 19 100 11 1 3 5 6 2 3 3 3 9 4 3 3 3 3 3 3 4 3 3 4 7 5 4 3 4 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 8 5 5 9 6 8 8 6 6 6 5 8 12 46 10 32 36 50 24 10 7 4 3 4 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 3; 1HNMR: 78 77 dd 1H J 21 122 | 71 70 td 1H J 21 121 | 37 37 m 5H | 37 36 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2c1CC(N)C2 | ir: 5 4 2 3 4 2 1 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 3 2 3 3 2 5 4 6 2 2 3 3 2 2 3 3 2 2 4 13 22 33 29 12 4 3 3 4 4 4 0 36 29 85 21 16 11 26 19 16 13 8 8 4 6 5 9 11 13 26 14 5 3 5 5 7 8 6 4 2 2 4 4 5 8 10 8 6 3 3 4 4 3 3 3 2 3 3 3 3 3 4 3 3 4 4 3 1 4 4 6 5 5 3 4 3 4 14 11 12 20 9 6 6 8 10 19 39 46 56 31 15 9 9 8 8 6 3 2 2 3 3 2 2 3 2 2 2 3 2 2 3 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 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 1 2 3 2 1 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 3 2 2 2 3 3 4 6 7 5 5 4 4 3 2 3 8 7 5 26 18 42 7 3 3 3 2 3 3 3 3 3 6 23 18 25 19 13 17 4 4 100 85 60 25 3 5 5 4 3 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 4 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 71 70 m 1H | 70 69 m 2H | 38 37 m 1H | 31 30 m 2H | 28 27 dd 1H J 47 168 | 27 27 m 1H | 23 22 d 3H J 7 | 13 12 d 2H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)s1 | ir: 1 4 2 2 2 2 1 3 1 3 2 4 3 5 1 1 1 3 1 0 0 1 1 1 3 3 1 1 0 1 1 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 3 2 1 2 1 2 4 6 2 1 2 3 4 7 10 1 1 2 12 30 2 2 1 3 2 1 1 2 1 2 12 1 2 1 1 1 1 4 3 14 0 23 2 0 3 3 4 6 2 3 5 5 2 9 17 43 9 4 2 2 3 3 2 2 2 2 1 8 1 1 1 1 1 1 1 1 2 2 4 2 1 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 0 1 1 4 1 1 3 3 3 1 1 0 1 1 0 0 1 1 0 0 3 4 19 100 12 4 3 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; 1HNMR: 74 74 d 1H J 79 | 72 72 d 1H J 77 | 64 64 d 1H J 101 | 38 38 dt 1H J 50 110 | 36 35 dt 1H J 51 110 | 34 33 tdddd 1H J 15 33 51 66 84 | 32 32 t 1H J 50 | 17 16 ddddd 1H J 16 33 49 66 115 | 16 14 m 1H | 13 12 m 1H | 10 9 dd 3H J 16 65 | 9 8 td 3H J 15 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1C2COCC2C[C@H]1C(=O)O | ir: 1 3 1 5 12 4 7 3 6 8 16 10 20 18 9 21 32 8 8 22 47 73 81 62 34 27 16 9 6 13 27 20 27 26 11 16 24 33 20 6 48 10 4 15 13 8 5 2 6 11 4 3 9 26 13 5 4 6 7 8 6 5 3 2 3 10 3 3 9 5 7 7 5 7 11 14 8 71 65 35 15 19 4 5 4 12 4 5 7 9 5 3 4 5 2 4 6 16 13 6 13 10 13 7 11 13 16 26 63 31 4 6 8 2 2 11 8 8 3 16 17 7 9 8 5 9 5 12 16 5 16 6 10 7 4 24 26 10 6 4 7 13 26 91 21 11 14 100 11 3 2 2 3 3 2 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 3 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 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 2 2 3 3 2 3 3 4 5 5 8 7 8 8 5 10 99 12 10 3 0 2 5 3 2 32 54 26 8 5 3 6 4 4 9 32 87 18 10 3 3 3 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 73 72 m 3H | 71 71 ddt 2H J 8 16 77 | 45 45 m 1H | 44 43 dd 1H J 55 73 | 40 39 dd 1H J 24 103 | 39 39 m 3H | 37 37 dd 1H J 22 103 | 36 36 dd 1H J 27 108 | 35 35 dt 1H J 59 92 | 28 27 dtt 1H J 9 89 145 | 27 26 m 1H | 27 26 m 1H | 25 24 dt 1H J 53 128 | 21 20 m 2H | 19 17 dtd 1H J 58 89 146 | 12 12 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCC[C@@H](O)CC(=O)OC | ir: 5 2 3 2 1 2 3 3 3 2 1 2 2 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 1 1 1 1 2 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 1 4 1 1 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 3 6 12 16 20 5 2 2 2 1 1 1 1 1 1 0 1 1 1 7 1 4 2 2 1 2 2 1 2 1 3 3 2 2 1 1 1 1 1 1 1 1 1 2 2 1 0 3 2 1 0 0 1 0 1 4 5 1 2 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 2 2 1 1 1 1 1 1 2 5 6 2 1 0 1 1 1 1 6 19 100 12 4 5 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 40 39 ttd 1H J 59 68 77 | 39 38 d 1H J 58 | 37 37 s 2H | 27 26 dd 1H J 76 168 | 24 23 m 1H | 17 16 dtd 1H J 68 90 139 | 15 14 m 1H | 14 13 m 1H | 14 12 m 18H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOC(OCC=C)OCC=C | ir: 0 1 1 1 2 1 2 1 4 2 2 2 2 1 3 3 1 2 1 2 3 7 11 3 10 2 13 12 7 11 8 4 2 1 1 1 1 0 0 1 1 1 1 1 0 0 0 1 1 1 0 1 3 2 2 3 3 3 3 2 4 4 3 9 9 16 22 21 77 68 46 100 39 22 24 67 82 23 3 54 75 12 4 2 4 3 2 2 3 3 13 6 3 3 1 1 2 1 0 0 1 1 0 1 1 1 0 1 1 2 1 3 4 7 11 7 9 8 6 2 2 5 3 3 5 1 0 2 2 1 1 3 3 4 5 10 16 33 45 22 9 4 4 3 2 2 1 1 1 1 0 1 1 0 1 2 1 2 3 1 3 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 2 4 3 3 5 8 23 10 16 17 5 22 33 34 32 13 11 16 17 14 10 18 9 8 2 2 1 2 1 1 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 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 59 58 ddt 3H J 57 114 170 | 54 53 ddq 3H J 13 25 156 | 52 51 dddd 3H J 13 24 40 139 | 47 46 s 1H | 42 42 dt 6H J 15 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc2[nH]c(C(F)(F)F)cc2c1C(F)(F)F | ir: 5 4 3 4 10 2 2 3 3 4 7 9 5 3 2 3 3 3 2 3 4 7 2 3 3 3 3 3 2 10 51 5 4 2 2 3 3 2 2 3 4 2 3 6 6 3 3 6 6 2 3 4 3 2 5 10 4 2 3 3 3 2 3 3 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 3 2 3 6 5 3 2 4 4 2 2 4 4 0 3 100 6 7 4 2 11 23 3 7 9 2 3 4 4 1 14 61 29 9 5 3 3 3 3 3 3 3 3 4 7 9 17 3 3 3 3 3 2 2 3 3 3 5 6 5 8 3 3 3 3 2 3 3 2 3 3 6 3 3 4 6 21 5 4 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 2 6 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 2 2 3 3 7 16 22 10 17 14 5 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 4 3 3 3 5 5 27 22 9 6 5 6 3 3 2 3 3 2 3 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2; 1HNMR: 99 99 s 1H | 78 78 q 1H J 21 | 76 76 d 1H J 51 | 75 74 d 1H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(CCC)c1nn(-c2ccc(C(=O)O)cc2C(=O)OCC)c(C(F)(F)F)c1Cl | ir: 3 2 3 6 1 3 2 1 2 2 2 6 10 5 4 4 2 2 3 7 3 7 98 7 5 3 4 3 4 2 2 2 2 1 1 0 1 0 1 0 0 0 1 2 1 1 2 0 0 0 0 0 1 2 7 4 3 1 1 0 0 1 0 3 3 1 1 1 2 4 1 1 3 2 2 4 3 3 12 11 2 1 1 4 1 4 6 4 3 1 1 1 1 1 1 0 1 1 7 11 1 2 2 5 3 1 1 1 1 26 4 1 4 2 6 10 3 8 3 2 0 1 1 2 1 1 2 2 1 3 0 1 4 6 8 6 4 13 3 4 2 1 24 2 17 35 12 1 2 2 1 2 4 8 0 0 1 0 0 0 0 0 0 0 0 1 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 2 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 1 1 1 1 0 1 1 3 3 2 6 23 6 1 2 1 1 2 1 2 8 100 11 1 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 d 1H J 21 | 82 82 dd 1H J 22 88 | 79 79 d 1H J 88 | 44 43 q 2H J 64 | 36 35 t 4H J 69 | 17 16 dtd 4H J 67 76 145 | 14 14 t 3H J 64 | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)S(=O)(=O)NC1CC1c1ccc(Br)cc1 | ir: 1 3 3 4 5 8 8 7 9 8 13 6 5 7 3 2 1 1 1 1 0 1 1 0 0 1 1 0 1 0 1 4 3 1 2 3 9 8 5 6 4 7 7 5 7 7 8 4 14 17 4 6 9 10 18 18 16 4 12 9 6 3 4 5 3 2 4 5 33 38 12 6 6 8 5 2 2 2 1 2 4 4 2 2 8 8 12 68 18 16 15 4 5 3 4 5 3 2 2 2 0 9 14 30 33 10 11 7 9 15 59 81 20 11 3 4 5 4 1 4 2 2 3 2 2 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 2 7 2 1 1 3 6 12 8 3 3 1 2 2 1 1 2 3 1 1 4 2 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 5 5 12 11 18 20 12 20 25 4 4 2 3 2 2 1 1 1 1 1 1 2 4 1 3 5 9 16 99 100 40 8 4 2 2 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 73 72 m 2H | 54 53 d 1H J 92 | 32 30 m 2H | 24 24 dt 1H J 60 68 | 20 19 dt 1H J 62 75 | 17 16 dt 1H J 62 75 | 13 12 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12 | ir: 17 7 8 6 6 3 8 5 9 14 10 7 17 16 26 18 16 10 6 8 3 2 6 6 4 7 8 3 2 7 3 3 2 2 3 11 5 3 3 4 2 4 14 5 3 3 3 4 2 3 3 1 3 33 17 11 8 14 4 3 4 3 5 3 23 5 15 20 16 16 7 9 20 9 4 12 4 4 4 24 55 8 9 8 14 8 14 5 2 6 3 8 3 2 6 1 6 8 14 37 9 3 2 1 0 1 2 1 1 3 5 5 100 19 6 5 3 8 4 2 3 4 9 9 8 5 21 30 17 4 7 16 18 17 6 4 4 17 2 4 13 7 11 8 36 13 2 7 25 14 15 8 17 21 30 28 9 7 4 0 2 2 1 2 1 2 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 2 5 4 6 19 21 34 20 5 4 4 5 3 2 2 2 2 4 8 7 5 12 19 10 33 20 15 3 8 78 12 57 57 3 3 2 7 48 5 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 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0; 1HNMR: 83 83 d 1H J 26 | 77 77 dd 1H J 24 75 | 77 76 d 1H J 74 | 76 75 dq 2H J 14 76 | 74 73 dt 2H J 9 73 | 70 70 s 1H | 59 58 t 1H J 51 | 57 57 s 2H | 38 37 ddd 1H J 43 52 152 | 36 34 m 2H | 31 30 ddt 1H J 8 57 153 | 28 28 ddt 1H J 9 57 152 | 22 22 d 2H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)Cc2c(c(Cl)n3c(nc4ccccc43)c2C(N)=O)C1 | ir: 1 1 3 4 2 3 2 2 1 1 2 2 0 20 7 7 14 4 1 2 3 9 6 5 7 7 13 38 14 4 2 2 2 1 1 2 1 1 1 1 1 4 59 41 3 3 2 13 30 3 2 4 6 1 5 6 3 1 2 3 2 1 2 2 6 1 3 2 2 2 2 1 1 1 2 2 2 1 3 14 3 1 2 1 1 5 4 2 2 3 3 2 1 1 1 1 1 1 2 6 2 2 4 4 2 1 1 1 1 2 7 2 2 1 1 1 1 1 2 2 2 1 2 1 1 2 3 1 1 4 2 2 3 1 1 2 4 6 4 1 2 2 1 1 4 5 12 3 11 2 1 5 1 2 2 1 23 16 5 0 100 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 3 3 2 3 17 4 6 18 24 17 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 1 1 1 1 1 1 1 1 1 2 1 16 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; 1HNMR: 81 81 dd 1H J 14 74 | 79 78 dd 1H J 13 68 | 76 75 td 1H J 14 68 | 74 73 td 1H J 13 73 | 70 70 s 2H | 31 30 s 2H | 28 28 s 2H | 10 10 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc2c(N3CCN(CCCCn4cc5ccccc5c4)CC3)csc2c1 | ir: 4 8 14 29 13 17 10 5 3 5 6 4 4 4 6 3 3 7 7 4 12 4 4 2 2 4 10 3 2 5 6 4 16 9 5 6 4 8 9 5 7 8 35 100 35 21 5 0 4 13 7 1 6 15 30 54 23 15 10 14 11 8 30 4 7 29 52 21 13 10 7 3 5 5 3 5 4 5 9 31 24 33 26 21 12 8 2 4 9 8 5 4 8 6 6 7 18 14 14 26 19 29 21 9 7 5 5 8 5 5 3 5 8 5 2 5 10 10 3 5 9 8 3 4 5 5 8 8 6 9 8 19 13 9 4 6 5 3 3 19 8 11 5 5 6 2 3 4 10 10 4 19 25 89 27 29 4 2 2 4 7 13 3 4 3 1 3 4 3 1 3 4 3 1 3 5 4 2 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 4 6 6 3 5 6 5 3 5 5 7 7 15 21 17 62 43 76 33 22 9 8 5 4 4 4 4 3 4 4 3 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 4 3 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4; 1HNMR: 78 78 dd 1H J 52 79 | 78 77 m 2H | 76 75 dd 2H J 30 50 | 73 72 dd 1H J 22 121 | 72 71 p 2H J 9 | 71 70 ddd 1H J 22 79 102 | 70 70 s 1H | 38 38 tt 2H J 9 58 | 33 32 m 4H | 28 27 m 4H | 25 25 t 2H J 55 | 18 17 dtd 2H J 54 62 71 | 16 15 ddt 2H J 51 57 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCN(CCn2c3ccccc3c(=NN=C3NCCS3)c3ccccc32)CC1 | ir: 5 4 8 11 6 15 10 12 22 14 18 10 7 12 8 17 14 7 6 9 25 10 7 7 8 4 2 6 5 5 3 9 5 2 5 7 5 5 3 8 7 7 61 25 10 4 6 6 4 2 3 5 4 1 3 5 5 9 6 8 6 3 3 4 3 4 4 9 12 4 9 7 4 16 7 13 3 1 4 3 2 5 15 16 8 4 9 14 2 3 3 3 2 2 3 3 2 2 7 4 3 6 5 7 3 3 1 3 5 8 26 6 0 4 5 4 2 6 10 13 36 15 8 5 6 11 12 14 6 6 8 4 4 6 11 7 6 39 5 6 6 4 6 4 7 6 8 43 24 100 31 10 5 8 4 7 3 5 11 5 9 4 3 7 3 3 2 1 2 4 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 2 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 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 3 2 3 5 5 3 3 4 3 4 6 6 11 10 19 100 18 7 6 5 3 2 3 3 3 2 3 3 2 1 3 3 2 2 3 3 2 4 9 36 45 43 24 16 5 7 4 6 2 3 4 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 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 3 2 1; 1HNMR: 80 79 m 1H | 77 77 dd 1H J 17 74 | 75 74 m 4H | 72 72 m 1H | 71 71 dd 1H J 15 72 | 58 58 t 1H J 16 | 40 39 t 2H J 61 | 39 39 q 2H J 14 | 35 35 m 4H | 33 32 q 2H J 13 | 29 29 t 2H J 61 | 27 26 m 4H | 21 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC=CCP(=O)(OCC)OCC | ir: 3 1 1 1 1 0 0 1 1 1 3 3 2 4 2 7 5 2 0 1 1 1 1 1 2 2 1 1 0 0 1 4 7 9 10 20 5 4 8 4 12 7 5 2 2 0 1 1 2 3 2 2 2 1 1 2 1 12 3 3 2 2 1 1 1 7 5 11 9 3 2 2 9 26 47 9 13 10 6 22 20 100 10 1 1 1 0 0 0 0 0 0 0 2 3 1 1 1 1 1 0 0 0 1 0 1 1 0 0 1 1 1 2 4 8 6 3 8 6 8 7 7 9 5 3 2 4 2 6 4 2 1 1 1 0 1 1 2 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 1 2 3 2 2 3 4 6 29 9 12 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 57 56 m 1H | 55 54 dtq 1H J 16 78 154 | 41 40 dq 4H J 72 85 | 28 27 m 2H | 16 16 m 3H | 14 13 td 6H J 7 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOC[C@@H]1[C@@H]2CC[C@@H]([C@H](O)C2)N1C(=O)OC(C)(C)C | ir: 7 6 6 5 2 2 3 3 4 10 7 12 8 9 8 3 2 2 3 2 2 2 3 2 2 3 2 3 4 3 2 2 2 2 2 2 2 1 3 1 1 2 2 1 2 2 3 3 3 3 2 2 3 3 2 3 5 2 4 1 2 4 3 2 2 4 5 3 3 2 8 6 7 5 5 2 3 2 3 2 3 5 4 3 1 7 27 6 14 9 2 4 4 4 2 2 3 3 1 2 3 3 2 3 4 3 1 2 3 3 7 4 5 4 1 7 6 7 11 7 6 4 7 5 4 3 1 6 4 5 6 8 3 2 3 7 3 2 1 2 2 1 1 2 2 1 1 2 2 0 10 51 2 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 2 2 1 1 2 2 2 2 3 3 2 3 3 2 2 3 3 4 3 3 3 5 5 4 8 4 18 16 4 2 1 2 3 2 0 4 8 26 100 41 1 3 4 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 2 2 1 1 2 2 2 2 3 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; 1HNMR: 46 45 m 2H | 41 39 m 2H | 39 38 m 2H | 38 38 td 1H J 46 56 | 38 37 dd 1H J 56 107 | 33 33 s 3H | 20 18 m 4H | 18 15 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cn1c(SC)nc2cc(-c3ccccc3)nn2c1=O | ir: 0 2 1 1 1 1 1 1 3 3 1 2 1 1 1 2 2 1 6 7 1 1 1 3 0 1 1 5 2 4 3 2 3 1 1 1 1 1 1 3 6 44 3 4 1 1 1 3 4 9 11 1 2 1 1 0 2 1 4 1 1 1 1 1 1 1 1 2 3 3 3 5 6 4 2 1 1 1 0 1 5 3 4 1 1 1 0 0 1 1 0 0 1 1 0 0 2 2 1 3 1 1 0 2 1 1 0 1 1 1 1 1 1 2 2 6 4 5 9 3 6 5 2 2 12 9 1 2 2 1 1 1 13 1 1 3 41 2 2 1 2 17 12 8 14 5 1 1 2 1 1 1 0 1 1 0 100 9 1 1 1 0 1 3 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 3 2 1 2 2 1 1 2 2 3 10 8 7 14 4 4 3 0 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 75 74 m 2H | 74 74 m 1H | 73 72 s 1H | 47 47 s 2H | 42 41 q 2H J 66 | 26 25 s 3H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1N | ir: 2 3 6 6 4 3 8 11 7 8 5 5 6 2 1 2 2 1 1 3 20 25 8 3 3 1 3 11 13 20 7 4 3 2 2 14 10 3 6 3 3 1 1 2 1 0 2 4 2 0 1 2 1 1 3 2 1 0 1 2 1 0 2 3 2 0 2 19 14 1 3 2 2 3 2 3 1 1 2 2 2 5 12 21 2 2 5 4 0 1 4 5 1 1 2 1 0 1 2 3 0 1 2 1 0 1 2 1 10 4 2 16 63 6 3 3 3 3 8 5 25 10 1 1 1 2 2 1 1 3 9 6 2 2 1 1 1 4 5 1 1 1 1 0 0 1 2 1 7 4 1 24 8 3 2 0 4 11 16 28 21 6 15 6 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 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 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 10 7 5 6 5 2 1 2 2 1 0 1 2 1 0 2 2 1 2 2 2 2 17 18 1 1 4 5 7 7 9 34 58 22 21 100 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 s 1H | 74 74 s 1H | 66 66 s 2H | 44 43 q 2H J 64 | 14 13 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ncc(-c2ccccc2)c(Nc2cc(C3CC3)n[nH]2)n1 | ir: 3 2 3 3 3 2 4 10 7 6 2 2 3 2 6 4 3 2 1 2 3 3 10 16 5 5 1 6 7 3 18 11 6 28 16 9 3 1 3 4 6 73 9 2 2 2 2 2 5 23 12 1 25 54 43 63 5 4 8 2 2 2 2 2 2 1 2 3 6 10 19 8 33 12 8 6 2 3 6 4 1 1 2 3 4 6 4 2 5 4 3 7 1 1 4 4 6 11 13 22 3 2 2 2 1 3 52 4 3 44 6 3 3 6 5 14 7 3 4 2 1 3 6 6 2 2 3 19 2 4 4 1 2 12 11 43 3 4 7 11 4 7 22 48 13 4 16 2 1 6 9 22 18 9 4 9 1 3 2 0 11 27 6 7 100 3 2 1 1 2 1 0 1 3 1 0 2 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 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 1 2 2 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 2 3 4 3 2 3 17 50 40 29 13 6 3 2 3 5 2 1 2 2 1 2 4 4 2 2 4 4 3 14 31 42 41 29 29 54 8 3 3 2 3 2 2 2 1 1 3 2 1 1 2 1 1 1 2 1 1 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 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 96 95 s 1H | 95 95 s 1H | 87 87 s 1H | 76 75 m 2H | 75 74 m 2H | 74 73 m 1H | 64 63 d 1H J 7 | 19 18 m 1H | 11 10 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. |
Cc1cn(-c2ccccn2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12 | ir: 3 3 3 12 8 1 3 1 1 1 1 1 1 1 0 1 1 1 1 1 2 2 1 2 2 3 5 15 30 7 3 3 2 1 1 5 8 11 22 25 45 12 8 6 4 4 2 1 1 3 5 3 10 71 65 9 7 2 3 3 15 2 4 4 1 3 4 5 6 4 9 9 12 1 2 1 1 1 2 2 2 2 2 2 2 5 7 1 2 3 6 5 4 2 3 9 10 8 0 3 3 10 2 1 1 1 1 14 20 21 33 10 2 3 10 11 12 5 5 2 1 1 2 2 1 2 3 1 2 10 7 1 4 9 12 2 9 2 1 1 1 4 11 2 4 5 25 5 8 57 55 17 19 7 73 12 2 2 3 31 29 3 2 27 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 2 2 6 3 10 30 26 9 6 11 2 2 1 1 1 1 1 0 1 2 4 4 3 10 35 100 11 3 5 6 5 30 69 3 4 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; 1HNMR: 98 98 s 1H | 91 91 s 1H | 84 83 dd 1H J 17 33 | 81 81 m 2H | 79 79 td 1H J 17 65 | 78 78 t 1H J 8 | 73 72 ddd 1H J 15 34 68 | 71 71 dd 1H J 19 83 | 70 70 d 1H J 83 | 33 32 ddd 4H J 12 29 53 | 30 29 tdd 4H J 8 33 42 | 25 24 d 3H J 7 | 20 19 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1 | ir: 1 2 4 1 2 5 1 3 2 1 1 1 1 1 1 1 1 3 4 2 3 5 12 5 9 3 6 1 2 7 2 1 1 1 1 2 4 3 8 9 27 21 88 40 12 14 5 7 14 8 4 0 2 3 2 1 2 3 2 1 2 4 3 7 5 4 3 3 6 6 4 8 4 5 5 3 1 1 12 0 2 2 6 4 5 10 2 1 1 1 1 0 1 3 1 2 2 2 2 2 4 8 2 2 2 2 2 1 2 2 1 3 6 15 6 4 2 7 4 1 2 4 2 5 2 4 4 5 9 3 2 2 2 2 8 22 8 5 4 4 3 2 11 9 5 5 14 21 17 27 33 78 6 3 3 2 1 1 1 2 10 41 16 4 11 8 2 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 2 2 2 3 1 1 2 1 3 4 11 22 100 33 2 5 5 3 2 1 1 2 2 1 1 1 1 1 0 2 3 2 4 2 11 13 22 79 54 7 12 6 2 3 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1; 1HNMR: 82 81 m 1H | 79 79 dd 1H J 15 73 | 78 78 s 1H | 76 76 td 1H J 14 71 | 76 75 ddd 1H J 15 70 85 | 73 72 t 1H J 41 | 72 71 m 3H | 69 69 d 1H J 7 | 69 68 dd 1H J 14 79 | 38 38 s 2H | 34 33 td 2H J 41 56 | 30 29 m 3H | 28 27 t 2H J 56 | 26 25 ddd 2H J 55 82 115 | 25 25 s 2H | 21 20 ddt 2H J 56 82 126 | 19 18 ddt 2H J 55 81 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCN(C(C)=O)C1CC(C)(C)N(CCO)C(C)(C)C1 | ir: 4 3 5 4 12 10 11 11 12 9 16 8 12 4 7 3 4 3 1 2 1 1 0 2 2 2 2 4 8 4 6 3 1 2 2 2 1 1 7 2 1 2 1 1 2 1 1 1 1 3 1 1 1 1 2 2 2 1 1 1 1 0 1 1 2 3 2 2 2 3 6 4 2 2 2 1 1 1 2 1 4 1 1 2 1 3 11 100 9 4 3 4 4 3 4 1 2 5 2 3 2 1 1 1 1 2 3 7 6 11 4 2 3 3 7 4 9 5 5 4 2 2 4 2 4 4 7 6 6 5 3 5 6 10 5 4 1 4 3 1 2 2 7 4 3 1 4 19 6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 2 2 1 2 1 2 2 2 4 4 8 17 7 4 1 1 0 1 1 1 3 12 55 7 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; 1HNMR: 43 42 p 1H J 53 | 37 37 q 2H J 49 | 32 31 t 2H J 67 | 31 30 t 1H J 52 | 29 28 t 2H J 48 | 21 21 s 3H | 19 19 dd 2H J 53 116 | 17 16 dd 2H J 52 116 | 16 15 p 2H J 67 | 14 13 m 2H | 12 12 s 5H | 11 11 s 5H | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2cc(Br)ccc2C(=O)O)CC1 | ir: 1 2 3 5 7 5 11 8 1 7 35 11 9 4 2 6 5 3 17 13 17 32 50 66 14 7 11 1 1 2 2 1 1 1 1 1 1 3 1 0 1 2 2 2 2 7 2 0 1 1 1 1 1 5 20 6 3 1 2 1 1 1 2 2 4 5 8 11 5 12 7 2 8 6 3 4 4 19 40 14 4 3 2 2 3 2 9 4 8 13 2 3 4 4 5 4 3 6 2 3 2 2 2 4 3 3 3 1 1 1 3 8 9 5 0 5 4 18 10 10 5 6 6 8 3 3 2 5 3 7 9 14 4 2 1 1 5 5 3 5 2 8 19 32 6 3 2 2 2 3 11 100 7 6 5 2 2 1 0 1 1 1 3 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 2 2 1 1 1 3 1 1 1 2 1 3 3 10 22 6 12 53 10 11 2 2 1 1 1 1 7 4 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; 1HNMR: 78 77 d 1H J 86 | 74 73 dd 1H J 22 86 | 70 70 d 1H J 21 | 36 36 m 4H | 34 34 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC(C)C)c1cc(Cl)cc(C(=O)OC)c1C | ir: 67 52 34 18 45 70 64 12 19 11 9 15 8 8 6 6 8 9 8 15 11 14 5 7 13 33 24 18 15 11 8 10 7 3 5 14 5 2 9 11 5 2 3 9 6 5 7 10 13 4 5 12 6 2 7 9 5 2 5 11 10 3 10 15 7 5 22 72 40 30 20 24 6 5 18 19 21 5 11 20 34 50 15 12 33 15 58 41 8 16 13 8 5 8 18 9 15 49 23 15 5 8 9 6 3 5 8 10 9 11 13 7 5 14 18 26 39 68 17 25 50 50 42 28 10 16 11 10 13 14 13 11 11 12 9 7 10 35 49 28 6 14 14 57 69 29 10 11 6 26 31 14 3 6 5 1 3 7 8 7 14 17 4 1 3 5 3 0 3 6 3 0 3 5 3 1 3 6 3 0 3 5 2 0 3 5 2 1 4 5 2 1 4 4 2 1 4 4 1 1 4 4 1 2 4 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 4 4 2 1 4 5 2 2 4 4 2 2 5 5 2 2 5 4 2 3 4 4 4 5 10 7 2 3 5 5 5 4 8 7 7 14 15 49 34 37 100 78 14 10 12 5 1 4 6 3 1 4 6 2 1 4 5 2 2 4 4 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1; 1HNMR: 76 76 d 1H J 22 | 69 69 d 1H J 20 | 39 39 s 2H | 35 34 q 2H J 71 | 32 32 d 2H J 51 | 24 24 s 2H | 20 19 dtt 1H J 51 72 143 | 12 12 t 3H J 71 | 9 9 d 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(N4CCC[C@H]4CO)c23)n1 | ir: 6 3 5 6 1 9 9 6 4 3 6 4 11 15 8 12 15 6 2 5 3 3 2 2 3 0 1 1 2 1 5 14 4 1 2 3 2 10 2 3 21 4 1 0 1 3 2 1 0 1 2 2 4 7 14 23 20 13 3 3 3 0 3 2 6 5 4 6 2 2 1 1 3 5 4 4 1 2 1 3 2 11 3 3 22 7 4 3 7 8 4 11 7 4 3 11 12 5 10 3 1 2 1 1 10 1 1 1 2 2 0 1 2 1 1 1 2 4 2 1 4 3 3 1 1 2 1 1 2 1 1 1 1 12 18 5 5 1 1 1 2 1 8 2 6 15 6 19 11 48 33 10 15 12 8 3 1 7 32 2 2 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 0 1 1 4 2 8 14 11 4 14 4 2 3 36 9 1 1 1 1 0 0 0 1 1 20 2 1 0 1 1 1 0 0 1 1 1 35 100 6 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; 1HNMR: 85 85 d 1H J 40 | 85 84 d 1H J 44 | 78 78 m 2H | 77 77 s 1H | 77 76 ddt 1H J 15 72 88 | 75 74 m 2H | 74 74 d 1H J 44 | 68 68 d 1H J 40 | 64 64 s 2H | 39 38 m 2H | 36 35 m 2H | 35 34 m 2H | 21 19 m 3H | 17 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C[C@H](O)C[C@H]1CCOc1ccc(F)cc1CCc1ccccc1 | ir: 2 0 2 1 1 1 1 1 1 1 2 2 1 3 2 1 1 1 0 2 1 1 0 0 0 0 0 1 1 3 1 1 1 0 1 3 2 1 2 3 15 8 2 1 1 1 1 1 1 0 0 0 1 5 16 2 1 2 3 1 2 1 1 1 1 5 1 2 6 5 4 3 2 3 2 2 4 1 2 2 2 2 7 4 3 13 7 10 11 13 5 2 5 3 4 3 2 3 2 2 1 2 2 2 2 1 1 1 1 1 1 1 0 0 0 1 2 3 2 1 1 3 1 2 2 1 1 1 1 1 1 1 1 1 3 11 2 1 0 0 1 1 6 9 2 2 1 1 1 8 1 1 2 3 1 1 0 0 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 1 3 3 2 3 1 3 3 2 3 2 3 3 5 5 6 10 7 15 46 21 11 4 4 6 10 42 100 21 15 9 2 3 3 3 3 3 2 3 4 3 2 1 2 2 2 3 1 3 2 1 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 72 71 m 2H | 71 70 ddd 1H J 24 89 103 | 70 69 ddt 1H J 9 25 121 | 68 67 dd 1H J 46 89 | 43 42 ddddd 1H J 8 31 44 57 64 | 42 41 dt 1H J 59 115 | 40 40 dt 1H J 59 114 | 35 35 d 1H J 53 | 31 30 m 3H | 29 28 tt 2H J 8 77 | 28 28 dd 1H J 22 113 | 26 26 ddd 1H J 18 42 113 | 23 23 d 3H J 16 | 21 20 m 2H | 19 18 ddt 1H J 58 66 117 | 17 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1N | ir: 13 3 8 21 13 8 6 4 4 29 42 37 20 13 22 22 27 6 6 3 4 8 5 10 13 10 3 3 8 4 5 13 17 32 12 4 7 5 3 3 7 16 26 8 7 8 4 3 3 4 3 5 2 3 3 4 5 13 18 65 4 0 5 5 5 7 5 2 2 2 0 1 2 2 0 0 5 24 43 14 12 32 8 41 1 1 9 40 27 9 9 11 1 4 3 1 1 3 2 2 4 4 4 2 2 2 9 5 6 5 5 15 4 36 10 11 20 22 8 3 2 2 1 1 0 2 4 6 11 7 11 13 14 3 3 3 18 14 7 9 21 11 5 17 8 13 5 13 2 0 1 2 3 11 4 10 14 20 51 17 100 42 10 2 2 1 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 3 2 2 0 0 2 3 4 1 1 2 3 1 1 12 4 1 1 0 0 4 8 2 1 0 1 1 1 1 0 0 0 1 1 2 4 15 34 4 3 3 39 12 28 6 4 5 6 12 74 23 4 2 0 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; 1HNMR: 86 86 s 1H | 80 80 s 1H | 75 75 d 1H J 77 | 71 71 d 1H J 77 | 58 58 s 2H | 43 43 q 2H J 64 | 38 38 ddd 2H J 63 91 137 | 36 35 ddd 2H J 63 91 137 | 27 27 p 1H J 51 | 23 22 dddd 2H J 50 62 90 132 | 21 20 dddd 2H J 49 62 90 132 | 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. |
CCC1c2cccn2-c2ccc(C(F)(F)F)cc2N1S(=O)(=O)c1ccc(OC)c(Cl)c1 | ir: 1 4 2 4 5 5 11 6 17 25 18 9 11 10 7 5 1 12 6 25 13 4 2 3 6 24 34 6 4 3 4 1 1 6 8 8 6 10 13 9 2 5 9 28 13 6 3 2 3 6 3 2 18 13 29 42 6 3 4 0 5 21 16 10 6 13 4 22 46 10 17 8 43 6 8 4 6 6 4 63 6 9 32 24 81 30 12 26 66 9 5 6 42 31 10 9 12 11 37 18 62 7 2 3 7 3 14 12 10 2 1 4 9 5 5 64 11 3 12 5 6 6 13 29 16 5 0 21 16 8 4 6 7 4 6 4 14 7 3 6 43 42 22 3 3 2 3 5 15 15 8 5 6 4 5 3 6 5 3 4 6 2 2 3 4 1 2 3 2 0 1 2 1 1 2 2 2 0 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 4 3 2 3 3 3 2 8 6 5 8 26 8 11 100 35 51 62 19 11 4 3 4 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 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 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; 1HNMR: 79 79 dq 1H J 10 20 | 78 78 d 1H J 22 | 78 77 m 2H | 76 75 ddq 1H J 13 25 108 | 74 73 dd 1H J 16 49 | 71 71 d 1H J 95 | 67 66 m 1H | 62 61 dd 1H J 50 69 | 52 51 m 1H | 39 39 s 2H | 21 20 dp 1H J 68 106 | 19 18 m 1H | 10 10 td 3H J 15 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC[C@H]1CC[C@H](CCc2ccc(C#CC#N)cc2)CC1 | ir: 2 2 2 2 2 2 3 3 2 3 4 2 4 3 2 2 2 2 2 1 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 2 9 4 8 7 3 4 4 3 2 3 2 2 2 2 2 2 2 2 4 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 5 2 2 2 2 2 2 2 2 2 3 4 3 2 2 2 2 5 3 3 3 3 6 4 6 3 3 3 3 4 3 3 3 3 2 2 3 3 5 2 3 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 2 12 2 2 2 2 5 1 2 2 2 1 1 2 4 1 2 2 2 1 2 2 2 1 2 4 1 100 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 1 2 2 2 1 1 2 2 3 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 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 3 3 4 3 8 5 12 13 6 3 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 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 2 1 2 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1; 1HNMR: 74 74 m 2H | 72 71 dt 2H J 9 78 | 27 26 dtt 1H J 9 83 134 | 26 25 dtt 1H J 10 83 136 | 17 16 dtd 1H J 73 82 135 | 16 11 m 19H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2n1-c1ccccc1 | ir: 4 6 6 8 9 9 7 5 0 8 5 11 21 10 30 16 4 7 12 7 7 16 7 4 7 4 1 4 2 2 1 4 5 41 18 4 4 6 4 5 1 4 6 29 3 1 1 13 20 6 10 35 8 2 4 3 2 4 2 1 2 4 2 3 6 4 8 10 8 5 2 2 2 5 3 4 19 8 5 4 2 2 4 5 5 5 7 30 7 2 1 1 2 2 1 1 2 8 3 1 2 2 2 3 6 5 3 2 1 2 2 10 9 4 7 5 2 1 3 5 8 6 1 3 0 7 10 8 9 36 16 9 9 2 3 14 4 6 8 22 13 13 11 22 10 34 7 7 19 26 98 16 3 6 2 1 2 3 1 2 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 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 1 1 1 0 1 1 1 0 1 1 0 0 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 3 1 5 3 3 5 5 3 8 30 30 4 5 2 2 2 1 1 1 2 1 1 1 1 2 3 3 3 7 8 9 8 9 9 76 100 19 4 3 1 2 2 1 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 83 83 s 1H | 81 80 d 1H J 57 | 80 79 d 1H J 81 | 77 77 dd 1H J 11 65 | 75 74 ddd 1H J 51 66 75 | 74 74 m 3H | 73 73 m 2H | 73 72 ddd 1H J 12 76 101 | 53 52 dq 1H J 58 82 | 19 18 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2ncnc(Oc3ccc(N)c(Cl)c3)c2[nH]1 | ir: 4 6 7 10 9 16 10 3 9 4 1 3 1 3 2 1 2 2 1 2 1 2 1 1 1 1 1 1 2 4 15 3 3 2 1 3 5 6 9 7 5 5 3 2 2 2 5 7 4 3 2 3 4 6 11 5 3 1 1 1 1 1 1 0 2 2 4 3 3 2 3 2 5 1 1 1 2 2 1 0 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 8 8 5 6 5 1 2 3 2 1 0 6 3 0 1 1 1 1 1 1 2 2 1 1 1 1 2 8 11 4 3 3 4 1 1 1 1 1 0 1 3 11 22 3 2 1 1 1 1 0 1 3 4 4 2 2 3 6 18 39 100 54 9 2 2 3 2 2 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 2 2 3 6 7 14 3 3 2 1 0 1 1 1 1 1 0 1 1 0 0 3 11 9 2 1 2 1 1 1 4 23 5 3 18 21 9 3 1 1 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 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; 1HNMR: 87 87 s 1H | 82 82 s 1H | 76 75 d 1H J 22 | 74 73 dd 1H J 22 84 | 69 69 d 1H J 84 | 66 66 s 1H | 43 43 s 2H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C(=O)OC1(Cn2cncn2)C=CC=CC1C(F)(F)F | ir: 10 7 1 2 1 4 2 2 3 6 12 6 2 3 5 4 2 1 2 1 1 2 2 1 1 2 6 4 1 5 8 11 46 21 7 10 6 4 4 3 4 4 35 23 25 60 47 24 14 2 3 3 2 3 3 7 12 6 7 9 7 38 21 26 19 12 3 1 2 3 2 5 12 4 4 1 2 3 16 3 2 3 6 4 2 10 10 7 9 6 3 8 7 3 20 6 9 15 17 18 22 8 6 10 8 3 5 2 3 2 2 2 4 6 13 32 15 14 7 12 24 23 24 17 4 4 12 28 18 48 19 23 11 5 11 9 14 9 4 4 3 2 6 14 30 21 19 5 2 1 1 2 2 1 1 2 1 1 1 3 4 0 1 2 2 0 1 2 1 0 1 3 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 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 3 7 5 5 5 5 5 2 4 4 4 5 6 21 35 51 39 30 20 68 49 46 100 13 3 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 dt 1H J 8 17 | 79 78 d 1H J 16 | 64 63 ddq 1H J 9 20 77 | 62 61 m 3H | 47 46 dt 1H J 9 141 | 45 44 dt 1H J 8 139 | 36 35 m 1H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc2c3c(c[nH]c3c1)C=NNC2=O | ir: 7 10 8 5 5 7 6 3 1 2 8 4 3 3 2 2 3 2 1 1 2 1 11 8 1 3 6 5 1 2 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 3 1 3 2 2 1 1 1 1 3 4 1 1 3 5 1 2 5 0 1 2 1 0 1 1 1 1 2 6 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 1 1 1 3 14 4 1 1 1 1 1 1 2 1 2 1 1 1 1 12 4 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 4 5 1 1 1 1 1 1 31 0 2 3 1 1 1 1 1 1 1 2 4 7 28 11 1 8 15 3 1 1 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 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 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 3 6 4 2 3 6 1 1 1 1 1 1 1 0 1 2 1 0 1 32 100 3 1 2 9 19 12 5 6 2 2 11 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 s 1H | 78 78 d 1H J 69 | 71 70 d 1H J 22 | 70 70 d 1H J 22 | 55 55 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C1CCC(=Cc2ccc3cc(CN4CCC(C(=O)O)CC4)ccc3c2)CC1 | ir: 1 1 1 1 1 1 1 1 3 3 2 29 6 3 4 4 3 5 3 20 5 36 5 8 16 5 6 2 1 2 2 1 2 2 2 1 1 3 2 2 1 2 1 1 1 2 1 1 2 2 2 1 4 8 18 6 2 2 2 4 4 3 4 1 1 2 2 8 15 8 4 2 2 2 2 1 6 9 9 12 21 10 6 2 2 3 3 4 5 3 2 4 11 2 3 3 3 4 2 5 9 6 3 11 5 2 5 4 3 5 9 7 9 10 5 3 3 3 3 2 2 3 2 3 2 2 2 4 3 2 3 5 3 2 2 2 1 2 2 3 2 4 5 11 13 3 8 3 2 2 1 1 1 1 1 2 1 4 3 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 3 1 5 3 3 1 2 3 3 4 10 21 10 13 9 5 2 1 3 5 14 2 100 46 10 13 1 0 2 3 1 0 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 dd 1H J 22 82 | 78 78 dd 1H J 19 83 | 77 77 dt 1H J 13 24 | 76 76 dt 1H J 15 24 | 75 74 m 2H | 62 62 t 1H J 10 | 37 36 d 2H J 9 | 30 29 ddd 2H J 57 84 123 | 27 26 ddd 2H J 56 83 123 | 26 25 dddd 2H J 9 55 82 139 | 24 23 m 3H | 22 21 ddt 2H J 57 84 125 | 20 18 m 5H | 13 12 m 1H | 12 11 dddd 2H J 54 72 81 125 | 9 9 d 9H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc(Cc2ccc(OCC(O)CCc3cccnc3)cc2)cc1 | ir: 1 3 3 4 1 5 4 4 5 5 12 2 3 1 2 2 4 2 1 2 1 1 1 1 2 1 2 1 1 1 3 2 4 10 8 2 2 2 5 5 2 2 1 1 1 2 2 3 7 3 3 2 2 5 7 20 24 21 4 4 2 2 2 3 2 3 6 4 3 28 4 2 1 1 1 2 2 3 5 12 32 8 8 3 1 4 7 86 17 12 4 3 2 1 2 1 1 2 5 1 1 1 1 1 0 1 2 3 3 1 2 3 11 2 1 1 2 1 2 1 2 2 2 7 2 3 5 2 2 2 4 1 1 1 1 1 1 1 1 7 0 1 1 1 1 3 4 25 24 18 2 6 11 7 1 2 1 1 10 2 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 0 1 0 1 1 0 1 0 0 1 0 1 1 0 0 1 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 2 1 1 2 5 2 1 2 2 2 1 4 4 4 6 15 29 18 4 3 3 2 4 39 100 14 11 2 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 2 4 1 1 1 1 1 1 1 0 1 1 1 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 0 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; 1HNMR: 84 84 dtd 2H J 12 21 57 | 76 76 s 1H | 75 74 dtt 1H J 9 19 77 | 72 72 dd 1H J 43 76 | 72 71 ddt 4H J 9 72 83 | 68 68 m 2H | 67 67 m 2H | 42 41 dd 1H J 53 119 | 40 40 p 2H J 9 | 40 38 m 2H | 35 34 d 1H J 56 | 29 28 dtt 1H J 9 92 149 | 28 27 dtt 1H J 8 93 149 | 21 20 dtd 1H J 68 93 143 | 19 18 dtd 1H J 68 92 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1C(O)CCN1c1ccc2c(C(=O)NC[C@@]3(O)CCC[C@@H](C)C3)c(Cl)ccc2n1 | ir: 3 8 2 2 1 2 3 3 2 3 2 2 2 2 2 1 4 3 3 2 2 3 4 4 4 6 4 2 14 2 2 2 2 1 2 5 8 3 13 4 6 5 5 1 2 1 2 1 7 3 2 0 1 4 17 85 4 3 2 4 3 1 2 1 1 1 2 3 2 3 3 3 3 6 3 6 7 7 4 10 2 3 3 5 5 67 17 7 4 6 4 3 8 5 4 5 2 3 1 2 4 2 3 4 1 3 7 6 2 5 3 5 1 3 1 2 1 2 1 2 2 2 5 8 10 15 4 2 3 3 1 2 1 1 1 3 7 6 2 2 9 13 2 3 5 10 10 30 5 7 6 40 12 4 1 0 5 6 2 0 1 1 1 0 1 4 3 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 0 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 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 3 2 4 3 4 3 2 3 3 5 8 4 9 47 11 4 3 3 5 10 20 100 42 13 5 4 2 2 2 1 1 1 2 2 3 13 7 7 5 2 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 83 83 d 1H J 82 | 80 80 d 1H J 84 | 76 76 d 1H J 84 | 73 72 d 1H J 81 | 71 70 t 1H J 61 | 40 40 d 1H J 45 | 40 39 m 2H | 38 37 m 2H | 36 35 ddd 1H J 61 80 139 | 35 34 dd 1H J 62 143 | 32 32 s 1H | 22 21 dddd 1H J 38 61 79 126 | 19 14 m 10H | 13 12 m 4H | 10 9 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CCNc1ccnc2cc3c(cc12)OCO3 | ir: 17 99 6 15 10 10 19 24 35 10 5 10 30 18 4 5 23 26 10 8 5 7 2 7 7 5 4 6 8 4 7 4 12 11 2 5 4 5 10 8 6 2 3 5 3 3 2 5 5 8 41 30 21 4 3 6 3 1 5 8 4 1 4 6 9 13 38 75 44 35 18 32 30 28 9 6 3 2 16 14 73 28 11 5 2 2 4 3 1 3 11 36 37 11 6 9 7 25 17 7 3 5 9 5 3 5 9 6 5 3 3 11 18 22 45 5 3 7 8 9 7 14 12 5 12 5 6 3 2 12 16 8 30 44 22 10 2 6 6 3 4 11 13 8 5 17 20 27 32 16 14 4 5 3 6 18 7 6 4 4 37 42 9 13 7 4 25 5 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 0 2 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 2 2 4 3 2 3 3 3 2 3 6 3 2 3 4 4 4 6 15 13 21 17 100 41 9 5 5 2 1 3 4 2 2 4 4 3 3 4 7 5 4 5 8 10 20 30 50 62 19 35 24 5 6 5 6 2 3 7 4 1 3 4 3 1 2 4 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 1 3 3 2 1 3 3 1 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 3 2 0 2 3 2 0; 1HNMR: 83 83 d 1H J 44 | 77 76 s 1H | 74 74 s 1H | 65 65 t 1H J 43 | 63 63 d 1H J 43 | 61 60 s 2H | 35 34 q 2H J 45 | 28 28 t 2H J 46 | 27 26 q 4H J 69 | 11 11 t 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1oc(-c2ccc(OCCCN3CCCC3C)cc2)nc1CN1CCCCC1 | ir: 9 5 8 8 3 12 24 14 5 4 5 3 9 11 4 10 13 5 6 6 3 3 3 2 3 3 2 2 2 3 3 4 3 3 7 3 3 3 5 5 4 6 4 3 5 2 3 4 4 6 9 32 7 9 10 100 66 13 14 2 3 5 6 1 2 7 6 7 5 26 4 8 7 5 3 2 8 3 3 11 8 88 33 23 26 13 5 29 7 12 24 15 13 8 14 4 5 5 11 4 11 8 2 9 3 4 3 4 4 8 10 21 10 7 22 7 3 7 5 3 13 17 27 22 13 9 10 22 9 14 6 7 9 6 3 2 3 1 1 3 2 3 4 22 15 14 21 14 35 9 11 15 9 6 3 3 1 1 1 1 1 2 21 4 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 3 6 8 5 12 3 3 3 8 14 6 22 20 24 49 9 6 6 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 79 79 m 2H | 71 70 m 2H | 44 43 q 2H J 64 | 41 40 dd 3H J 63 127 | 29 28 m 1H | 28 27 m 5H | 27 25 m 3H | 19 17 m 4H | 17 16 m 5H | 16 15 m 1H | 15 14 m 2H | 14 14 t 3H J 64 | 11 10 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccc(-n2cnc3cc(Br)ccc32)nc1 | ir: 5 5 3 5 3 1 2 2 1 3 2 1 2 3 1 21 14 7 9 9 7 2 2 2 1 1 2 2 4 1 2 3 6 20 13 2 1 1 5 12 10 16 4 2 6 2 1 0 1 1 1 1 2 7 12 3 4 2 1 1 2 1 0 0 1 1 1 2 2 3 3 1 1 3 1 1 1 1 1 0 4 1 1 2 1 1 1 4 9 4 5 6 3 2 1 1 1 1 1 11 9 2 0 5 1 1 1 1 0 1 1 0 1 1 1 2 10 11 2 1 5 1 1 1 1 6 1 2 7 1 0 1 1 0 0 1 2 2 8 5 3 1 9 16 4 17 1 1 1 1 3 14 8 3 2 7 5 7 100 12 3 3 18 4 2 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 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 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 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 1 1 1 1 1 1 2 1 2 2 2 18 15 20 4 2 1 2 1 1 1 1 1 1 1 1 1 3 2 3 22 1 1 1 1 1 0 1 1 1 0 1 24 7 3 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 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 89 89 d 1H J 19 | 86 86 s 1H | 80 80 dd 1H J 19 78 | 79 79 d 1H J 21 | 79 78 d 1H J 77 | 78 78 d 1H J 84 | 76 76 dd 1H J 21 85 | 75 75 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(CO)s1 | ir: 4 5 6 5 4 5 5 4 8 5 6 6 6 4 4 5 5 5 5 4 4 10 6 6 7 8 8 8 8 6 6 5 6 6 6 6 6 9 4 4 4 4 4 4 4 4 4 4 5 4 4 5 5 6 6 6 6 8 18 14 6 14 8 7 6 5 4 4 5 6 5 5 5 5 5 5 5 7 5 7 9 8 8 22 39 50 34 34 28 20 11 12 8 10 7 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 10 5 4 15 5 4 10 6 5 5 5 5 5 6 6 11 8 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 23 5 5 6 5 5 7 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 5 3 6 9 7 6 11 26 44 20 27 17 18 11 30 99 13 100 5 0 7 8 4 3 5 7 4 3 5 6 4 4 5 5 4 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 72 72 d 1H J 68 | 71 70 dt 1H J 9 68 | 47 46 dd 2H J 8 52 | 32 32 t 1H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1C2CC(CC(=O)Cl)C(C2)C1CC | ir: 23 20 1 29 32 16 4 17 26 9 2 14 25 10 3 14 17 6 3 13 17 6 3 14 16 6 5 16 16 4 9 18 17 5 7 18 22 10 16 23 17 3 18 27 20 15 17 25 16 2 10 24 30 7 13 21 11 7 10 28 8 8 28 28 10 3 13 18 8 7 26 32 16 12 17 23 14 5 16 19 32 23 34 24 29 23 30 22 8 10 16 14 7 19 31 24 6 7 20 15 7 16 65 80 27 53 54 80 23 29 55 37 22 45 54 40 27 40 50 46 36 60 57 36 12 25 40 15 19 19 31 13 21 67 38 62 90 87 43 36 17 21 21 12 9 19 15 6 8 17 12 4 6 16 13 2 7 16 11 3 8 16 10 1 8 17 10 1 8 18 9 0 9 18 8 0 10 16 8 1 10 16 7 2 11 16 6 2 11 15 6 3 12 14 5 3 13 14 5 4 13 13 4 5 14 12 3 6 14 12 3 7 15 11 2 7 15 10 2 7 16 10 1 8 16 9 1 9 18 9 1 9 17 8 2 10 16 8 2 10 15 7 3 12 15 7 4 12 15 6 4 13 14 5 5 13 14 6 5 14 13 5 6 15 14 4 8 16 15 6 18 18 17 11 47 50 31 42 27 43 53 48 42 71 73 100 68 34 13 6 13 21 11 4 11 15 9 4 11 14 7 4 11 14 7 4 11 14 6 5 12 13 6 5 12 12 5 6 13 12 4 6 13 11 4 7 14 11 3 7 14 10 3 8 15 10 3 8 15 9 2 9 15 9 2 9 15 8 3 9 14 8 3 10 14 7 4 10 13 7 4 11 13 6 5 11 12 6 5 12 12 5 6 12 11 5 6 12 11 5 7 13 11 4 7 13 10 4 7 14 10 3 8 14 9 3 8 14 9 3; 1HNMR: 29 28 dd 1H J 60 152 | 27 26 dd 1H J 60 152 | 25 23 m 3H | 22 21 ddtd 1H J 16 32 67 85 | 19 19 m 1H | 18 17 ddd 1H J 43 54 130 | 17 17 dt 1H J 36 126 | 15 14 m 4H | 12 11 m 2H | 9 8 dtd 6H J 16 74 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nc(-c3ccc4c(c3)OCCO4)[nH]c(=O)c2cc1OC | ir: 1 1 2 1 0 2 3 2 1 2 1 2 0 2 1 6 2 1 2 2 4 3 3 2 3 2 1 1 2 2 4 3 2 3 3 2 2 5 3 13 24 8 2 1 4 1 100 13 2 5 1 2 2 14 16 4 3 2 1 10 2 13 1 2 2 5 13 23 9 15 8 1 2 4 2 2 9 2 1 3 1 1 0 0 1 1 0 0 1 2 2 2 3 2 4 3 1 2 0 0 1 1 0 1 2 1 1 1 1 1 1 2 4 1 3 2 2 3 2 2 3 1 1 4 3 3 1 1 1 3 1 1 1 1 1 24 1 1 0 1 2 5 17 23 5 16 1 7 1 0 1 2 4 5 7 4 2 1 1 6 6 3 2 7 4 9 0 1 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 2 0 1 1 1 0 1 0 2 9 9 1 8 23 43 5 1 2 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 3 11 34 7 0 1 2 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 76 d 1H J 20 | 76 76 dd 1H J 20 81 | 75 74 s 1H | 72 71 s 1H | 70 70 d 1H J 81 | 43 43 m 5H | 39 39 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)[C@H](CC(C)C)NC(=O)c1nc(Br)n2c1CN(C)CCC2 | ir: 1 6 7 5 7 7 10 22 22 20 34 10 8 15 29 26 6 12 13 5 7 7 5 3 3 13 5 5 5 7 6 6 3 4 4 2 3 4 3 3 3 4 4 4 4 3 9 3 19 26 5 5 4 6 7 9 5 4 3 3 6 14 8 5 6 6 44 6 5 6 3 4 7 4 5 3 17 8 3 9 29 25 6 4 4 6 5 5 4 18 14 5 4 4 3 4 4 5 8 9 11 5 6 5 8 12 30 32 21 9 32 27 13 30 7 15 15 19 18 21 20 30 19 30 19 11 22 11 9 24 20 16 10 7 16 14 9 10 9 21 7 52 9 13 23 19 40 21 15 14 4 4 3 3 3 3 3 2 3 3 3 3 3 3 3 3 5 4 34 0 3 5 2 1 3 4 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 2 2 3 2 2 2 4 2 1 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 3 2 3 4 3 2 5 3 3 2 4 3 3 3 4 3 3 5 11 15 6 5 10 19 18 10 21 21 13 15 24 11 17 86 26 6 11 20 8 4 3 3 4 3 3 3 3 3 2 4 5 4 5 5 7 7 16 11 26 16 100 30 16 9 11 6 7 6 3 4 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 76 75 d 1H J 84 | 61 60 q 1H J 49 | 44 44 dt 1H J 64 86 | 41 41 t 2H J 71 | 39 39 s 2H | 28 27 d 3H J 49 | 27 26 t 2H J 60 | 24 24 s 2H | 21 20 tt 2H J 61 70 | 18 17 ddd 1H J 63 80 143 | 17 15 m 1H | 15 14 ddd 1H J 63 79 143 | 9 9 d 3H J 65 | 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. |
CC(N)(CCO)c1ccccc1 | ir: 6 2 2 2 4 2 1 2 3 2 1 2 3 3 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 2 4 6 5 1 1 2 2 1 2 3 22 11 15 3 2 1 1 2 2 1 2 4 3 1 2 3 2 3 2 3 2 2 5 6 5 3 8 5 4 6 14 54 26 2 5 5 2 2 8 6 4 1 2 3 1 2 2 4 7 7 4 8 16 7 7 4 2 3 5 2 1 1 3 3 3 3 3 2 1 1 3 2 1 2 4 6 2 2 3 2 2 2 2 3 3 9 5 13 7 14 16 22 17 9 15 8 6 3 3 1 1 2 2 2 2 3 3 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 3 1 3 3 2 1 2 3 2 2 1 3 2 1 2 3 4 2 8 16 7 3 3 4 3 0 100 16 32 5 8 6 8 15 10 4 5 6 5 8 7 21 30 4 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 73 72 m 6H | 37 36 dq 1H J 58 117 | 36 35 dq 1H J 58 118 | 29 28 s 2H | 28 28 t 1H J 57 | 21 20 dt 1H J 59 154 | 18 18 dt 1H J 58 154 | 15 15 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC=CCOc1ccc(-c2ccc(C(=O)O)cc2)cc1 | ir: 1 1 1 2 0 1 1 0 2 1 2 1 1 3 3 1 5 6 10 3 6 11 19 6 2 2 3 3 3 1 2 1 1 1 3 5 2 1 1 1 0 1 0 0 0 0 0 0 0 1 1 0 2 9 29 5 3 2 1 2 0 0 0 1 1 1 2 2 3 12 2 0 1 1 1 4 7 2 9 16 20 1 1 1 0 1 1 1 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 3 2 1 1 1 1 3 2 2 1 1 0 0 0 0 0 0 0 0 1 0 2 0 1 2 13 2 2 13 4 2 1 1 2 2 2 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 5 12 26 5 1 3 1 0 1 1 2 26 100 6 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 m 2H | 77 76 m 2H | 75 75 m 2H | 70 70 m 2H | 57 56 m 1H | 55 54 dddt 1H J 15 30 45 147 | 46 45 dp 2H J 10 43 | 17 16 dq 3H J 10 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)CC#N)cc1 | ir: 12 4 3 4 4 5 6 3 55 8 6 24 12 6 2 9 8 10 4 5 5 3 3 5 6 49 4 5 4 3 3 7 7 3 3 4 4 3 3 4 4 5 9 5 6 4 4 6 5 4 5 10 26 22 5 12 13 8 4 4 6 4 4 8 12 51 7 8 8 7 7 5 4 3 4 5 7 4 4 4 8 9 11 70 100 6 3 6 11 6 13 6 9 56 100 8 0 3 6 9 3 6 9 58 13 24 27 14 2 4 8 5 3 6 6 4 4 5 10 7 20 18 10 8 8 18 18 6 4 4 5 3 2 4 5 3 3 4 5 3 3 4 5 3 3 6 9 30 4 6 8 4 4 4 3 3 3 4 4 3 10 9 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 15 4 4 3 3 4 4 3 3 4 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 2 3 4 3 2 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 4 4 3 3 3 4 3 2 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 8 11 14 14 7 6 6 5 7 6 7 22 23 23 13 24 7 6 7 12 8 4 5 3 4 4 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 78 78 m 2H | 74 74 m 2H | 43 42 s 2H | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CCC(=O)CO1 | ir: 5 3 9 29 9 15 8 3 7 5 13 31 44 13 4 3 1 2 2 0 0 2 6 7 2 1 1 1 1 1 1 3 8 5 2 1 1 1 6 9 1 1 2 1 1 3 4 3 2 1 3 30 20 6 3 0 4 3 1 0 1 3 5 6 2 2 1 0 1 2 0 0 14 21 14 11 7 2 1 0 1 1 1 0 1 1 1 1 2 2 1 1 1 3 0 1 6 9 14 2 3 2 1 2 4 3 2 6 9 10 6 4 7 3 1 11 4 12 30 11 11 13 18 14 6 6 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3 5 4 47 100 7 7 3 2 1 0 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 2 3 11 8 5 5 4 3 12 8 8 10 35 6 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 45 44 d 1H J 146 | 44 43 m 2H | 37 37 s 3H | 28 27 ddd 1H J 60 87 148 | 27 26 ddd 1H J 60 86 150 | 23 22 dddd 1H J 50 60 86 138 | 20 19 dddd 1H J 50 60 88 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCc1ccc(S)cc1 | ir: 3 2 0 5 2 2 3 4 8 2 9 4 3 13 6 3 3 1 1 2 2 1 0 2 2 2 1 3 2 1 1 5 3 2 3 3 3 2 2 5 16 11 6 14 24 29 38 31 6 4 5 5 4 9 26 28 54 9 5 4 2 1 1 3 2 0 2 4 7 17 2 2 3 3 2 2 1 1 1 2 1 1 2 2 1 4 10 2 2 1 6 14 31 11 6 5 2 4 6 7 1 2 2 2 3 3 8 9 9 7 9 6 2 5 4 3 6 8 7 13 7 12 10 8 3 5 4 3 2 4 2 1 1 2 2 1 1 2 2 1 1 2 4 4 6 10 21 57 18 6 4 4 23 3 2 2 2 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 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 2 2 2 2 2 1 3 3 2 3 2 2 2 5 12 5 3 1 2 2 1 3 4 3 1 2 2 2 1 1 2 2 2 4 2 3 4 3 3 5 4 6 4 4 7 7 18 73 14 89 100 15 6 22 14 4 1 4 13 3 1 2 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 71 m 2H | 71 70 dt 2H J 9 71 | 35 35 s 1H | 26 26 tt 2H J 9 75 | 15 14 m 2H | 14 13 m 4H | 9 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCc2cnc(-c3cccc(Br)n3)nc2C1 | ir: 1 2 2 2 4 6 3 2 1 2 2 1 1 2 3 2 1 2 3 2 1 2 2 1 1 2 3 2 2 2 6 7 2 10 10 3 15 20 19 11 9 3 3 1 2 5 33 21 6 17 9 7 8 3 3 1 2 6 2 1 2 3 3 4 5 2 3 2 2 2 1 1 2 2 1 8 6 2 2 3 4 4 5 2 2 2 2 3 4 3 2 2 3 2 2 2 3 4 9 2 4 12 2 2 3 3 1 1 2 2 1 5 5 2 2 3 5 4 3 3 5 2 3 5 12 5 100 9 11 7 5 3 3 3 6 14 19 18 18 27 20 7 1 4 4 2 16 16 13 7 2 5 4 9 12 26 78 4 42 0 1 3 2 1 2 2 2 1 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 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 3 4 2 3 3 4 3 3 3 3 3 2 3 8 7 3 14 47 12 8 4 1 2 2 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 88 88 d 1H J 9 | 83 83 dd 1H J 11 92 | 78 77 dd 1H J 77 93 | 75 74 dd 1H J 11 77 | 29 29 m 2H | 28 28 s 2H | 18 17 m 2H | 11 10 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(Sc1ccc(O)cc1)c1ccc(Cl)cc1 | ir: 1 1 2 1 1 2 2 2 1 2 3 2 4 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 1 1 4 7 6 12 2 2 2 1 1 1 0 0 1 1 0 0 2 2 1 1 1 3 3 1 1 2 8 2 1 1 6 5 2 1 0 22 1 1 2 4 2 3 1 1 1 0 1 0 0 0 0 0 0 0 3 1 2 1 2 1 1 1 1 1 1 3 1 2 2 2 1 1 2 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 1 0 1 6 10 6 8 8 2 2 1 5 3 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3 1 3 1 2 5 7 7 12 10 6 2 2 2 4 2 100 2 1 1 2 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 74 73 m 4H | 70 70 s 1H | 68 68 m 2H | 52 52 d 1H J 9 | 42 41 qd 2H J 35 63 | 12 11 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN=C1CC(c1ccccn1)c1cc(Br)cc2c1OCC2 | ir: 2 4 5 6 3 3 3 4 4 12 2 12 49 12 9 8 3 1 0 1 2 1 1 1 2 3 1 2 2 1 1 1 2 1 1 3 4 6 15 7 9 5 6 2 2 3 2 1 1 1 1 2 2 1 14 3 2 2 1 1 1 5 4 2 5 7 5 4 5 16 7 8 5 3 1 1 1 1 1 3 6 4 3 3 1 1 7 3 1 9 3 2 0 1 14 3 2 2 2 2 1 1 1 3 3 4 2 4 7 2 1 8 4 2 3 6 2 6 22 8 6 3 3 6 1 9 2 2 5 16 5 6 0 3 5 15 24 23 24 8 6 4 3 8 23 2 2 0 9 4 6 2 7 100 10 4 3 32 1 3 3 1 1 1 1 0 0 1 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 2 2 2 2 1 4 2 1 1 3 2 2 7 15 15 6 24 26 17 5 7 2 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 0 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 16 44 | 77 76 td 1H J 18 73 | 74 74 ddd 1H J 14 45 71 | 73 73 s 2H | 73 72 m 1H | 47 47 m 1H | 45 44 t 2H J 41 | 43 42 m 2H | 37 36 m 2H | 33 33 dd 1H J 69 162 | 32 31 td 2H J 8 41 | 31 30 dd 1H J 69 162 | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1ccc(OCC2C[C@@H]3C[C@H]2[C@H](O)[C@@H]3O)c([N+](=O)[O-])c1 | ir: 12 9 11 11 3 27 22 14 12 4 7 5 9 10 4 4 4 6 3 3 4 5 5 4 3 2 2 3 4 4 2 3 2 2 2 4 8 4 3 3 2 2 2 2 2 3 3 2 2 2 2 4 3 16 23 6 3 3 2 2 2 2 3 5 8 5 5 4 10 2 3 4 4 5 9 13 7 8 13 16 7 8 16 17 12 58 63 50 62 24 11 4 4 7 25 10 6 4 3 9 13 14 4 7 10 4 3 3 4 3 5 5 4 4 4 6 13 14 44 19 8 13 5 9 5 6 6 4 2 3 2 2 1 2 2 2 2 3 2 2 2 4 6 2 2 2 2 3 5 5 5 2 2 2 3 2 3 4 3 2 2 4 5 3 2 2 2 1 1 1 1 1 1 1 2 2 2 2 2 1 2 2 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 3 2 4 3 3 4 5 7 4 3 9 8 11 48 6 6 3 0 5 23 92 48 37 2 3 3 2 1 2 3 4 9 54 38 5 3 8 100 26 5 3 4 3 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 2 2 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; 1HNMR: 86 86 d 1H J 22 | 80 80 dd 1H J 22 93 | 74 73 d 1H J 93 | 62 62 s 2H | 42 42 dd 1H J 32 113 | 40 39 dd 1H J 32 113 | 37 36 m 3H | 30 29 d 1H J 45 | 23 22 m 2H | 21 21 tq 1H J 32 50 | 19 19 dt 1H J 29 126 | 19 18 dt 1H J 52 128 | 16 15 ddd 1H J 32 51 130 | 15 14 dtt 1H J 17 28 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(=O)c1c(OCc2csc(C)n2)c(C)nn1C | ir: 3 4 6 3 1 4 4 3 1 5 7 6 9 12 12 5 10 6 7 3 2 4 5 4 2 4 5 3 4 5 5 2 3 8 7 4 3 5 5 2 6 5 5 3 3 7 11 10 6 4 4 0 3 6 6 2 7 7 3 5 6 7 5 2 7 25 7 13 9 14 7 20 18 5 20 10 30 18 12 14 13 15 15 9 15 7 2 1 3 3 2 3 4 16 30 19 39 15 6 12 7 4 3 5 7 5 11 8 12 9 0 5 6 6 1 6 19 33 19 17 17 13 14 31 20 8 6 15 16 11 4 5 5 3 3 5 8 24 12 8 9 7 3 4 3 2 1 3 3 1 2 3 3 1 2 3 3 1 5 9 3 0 2 4 2 1 3 14 4 1 2 4 2 0 2 4 2 4 3 4 2 0 2 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 0 2 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 2 2 4 3 3 3 10 17 4 4 7 7 5 7 7 9 10 10 19 23 44 100 60 23 27 36 15 15 10 5 10 3 2 2 4 2 2 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 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 2 1 2 3 1 1 2 3 1 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; 1HNMR: 71 71 d 1H J 9 | 52 51 d 2H J 9 | 41 41 s 3H | 40 39 s 3H | 27 27 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | ir: 2 2 6 8 5 8 2 7 8 3 5 11 4 10 7 7 3 12 25 16 7 6 2 6 5 9 2 10 7 8 8 3 8 11 10 12 9 10 13 2 3 2 3 3 3 2 24 28 29 6 7 4 6 4 6 6 2 4 2 1 3 2 2 2 14 3 5 12 12 8 2 4 2 1 3 2 2 6 5 9 5 6 3 2 0 1 3 2 21 9 2 8 5 4 3 1 1 2 3 2 1 2 3 4 7 5 4 16 5 4 3 4 3 2 1 2 4 8 5 2 4 4 10 3 3 7 2 3 4 2 2 3 2 11 4 4 3 4 8 14 10 50 15 11 3 10 44 98 52 14 10 7 10 2 12 23 11 12 3 4 3 4 12 2 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 2 2 3 3 4 3 7 5 3 18 38 27 7 3 1 2 2 2 1 1 1 1 1 1 1 1 3 3 2 3 5 5 4 3 18 50 100 53 5 4 4 3 2 1 1 0 1 2 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 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; 1HNMR: 96 96 dp 1H J 9 73 | 84 83 s 1H | 78 77 t 1H J 74 | 77 77 dd 1H J 12 74 | 74 73 td 1H J 51 78 | 72 72 ddq 1H J 10 21 76 | 72 71 dddd 1H J 9 21 32 120 | 71 70 m 1H | 71 70 s 1H | 66 65 m 2H | 57 56 d 1H J 71 | 47 46 dt 2H J 9 53 | 43 42 m 1H | 27 26 m 1H | 23 22 m 1H | 21 18 m 3H | 18 17 m 1H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1nc2ccccc2c(=O)[nH]1)[C@](O)(c1ccccc1)C(F)(F)F | ir: 3 3 2 5 3 2 2 2 3 1 1 1 2 1 1 2 6 2 1 2 3 0 1 3 9 9 4 3 2 1 12 6 3 7 9 9 7 2 5 9 17 5 18 42 4 5 4 2 6 8 23 11 15 7 6 4 2 2 2 3 7 10 2 2 2 0 2 1 2 2 2 4 3 1 2 3 2 0 5 1 3 2 2 3 4 6 27 38 18 4 3 2 1 2 21 10 6 3 6 4 2 6 2 1 1 1 2 2 1 1 2 1 0 2 5 2 2 3 4 3 1 5 4 3 3 4 4 1 0 2 2 1 1 4 4 27 7 9 2 1 1 20 13 4 19 14 14 10 4 24 3 1 1 2 2 1 1 2 2 4 23 14 5 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 0 1 3 3 1 2 3 3 0 2 2 2 1 3 5 3 5 17 21 16 5 2 6 2 0 16 96 100 20 2 0 2 3 1 2 2 2 2 4 3 9 9 15 30 23 6 2 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 dd 1H J 15 75 | 78 77 ddd 1H J 15 70 86 | 76 76 m 2H | 75 74 m 3H | 74 74 m 2H | 74 73 m 1H | 44 43 m 2H | 37 36 q 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)c2cccnc12 | ir: 2 2 3 2 1 6 3 2 1 2 5 14 3 2 3 2 1 4 4 2 1 3 4 3 21 16 10 11 6 3 4 4 3 4 3 1 3 17 6 6 71 0 1 3 2 3 7 2 2 5 8 11 71 19 13 9 4 2 5 4 6 5 21 22 6 3 3 5 3 2 3 4 24 3 3 4 4 4 3 4 4 5 8 4 3 4 14 14 3 3 2 3 2 2 3 3 5 6 91 7 5 41 14 4 1 2 4 2 1 2 3 6 2 3 3 3 6 31 24 4 7 3 3 2 1 3 3 6 4 3 3 2 2 3 3 2 2 5 8 8 14 27 41 39 28 13 19 5 13 7 6 3 2 7 19 98 14 5 4 8 32 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 5 8 10 19 13 30 100 64 27 28 18 4 5 5 4 3 2 3 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 87 87 dd 1H J 21 41 | 82 81 dd 1H J 22 75 | 77 76 d 1H J 90 | 76 75 dd 1H J 41 74 | 70 70 d 1H J 92 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCC(F)(F)Br)C12CC3CC(CC(C3)C1)C2 | ir: 1 1 4 2 1 2 32 9 9 19 7 2 2 2 1 1 1 1 1 1 1 1 2 11 1 2 1 1 1 3 1 1 9 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 4 2 1 1 1 22 5 0 1 2 1 3 4 7 1 1 1 2 1 1 1 2 2 2 1 7 1 1 2 9 2 1 1 2 4 2 1 1 1 1 2 2 8 2 1 1 1 3 3 11 4 2 0 3 4 10 59 100 17 5 8 6 4 2 2 1 1 3 2 11 0 3 5 12 3 8 6 1 1 2 4 2 2 1 2 1 1 2 2 0 0 3 5 70 18 2 0 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 3 4 7 6 3 6 5 13 53 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 50 49 t 2H J 130 | 21 20 qd 3H J 46 56 | 21 20 d 6H J 48 | 18 18 dt 3H J 57 128 | 16 16 dt 3H J 57 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cn1ncc2cc(O)ccc21 | ir: 1 2 2 2 4 5 3 3 4 9 5 3 6 27 47 8 1 8 12 7 47 2 1 2 1 1 1 1 1 1 1 3 1 1 1 4 3 0 3 4 3 2 1 0 1 1 1 1 1 1 1 1 5 8 34 24 6 0 2 7 7 7 1 2 1 2 4 12 4 1 3 4 3 0 1 2 4 3 5 15 14 100 94 62 9 7 1 3 2 1 2 4 4 2 4 17 4 4 6 3 2 1 0 1 5 2 3 5 6 60 23 2 2 1 2 9 8 5 6 10 8 3 5 11 25 1 2 1 1 2 1 19 9 4 2 3 3 0 0 1 1 0 0 2 4 1 11 42 1 3 2 0 14 6 3 6 2 1 0 0 0 1 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 1 2 4 7 4 3 19 24 12 35 21 6 3 5 6 7 6 32 15 2 1 2 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 d 1H J 17 | 80 80 s 1H | 76 76 d 1H J 92 | 74 73 t 1H J 19 | 69 68 dd 1H J 21 91 | 40 40 d 2H J 44 | 22 21 dtt 1H J 46 70 141 | 10 10 d 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc([N+](=O)[O-])ccc1N1CCCC1 | ir: 3 9 9 3 2 3 5 3 1 4 5 3 1 4 4 4 2 12 9 9 7 5 10 8 5 4 4 1 11 3 3 1 1 4 3 3 7 4 4 3 2 3 3 2 2 4 2 1 2 4 2 3 15 61 100 4 5 6 4 13 33 11 7 2 4 9 13 8 9 6 3 2 4 4 1 1 3 3 1 1 3 4 0 7 17 17 5 13 16 14 9 8 10 11 6 4 5 9 4 4 3 3 2 3 6 9 9 14 14 6 2 5 6 14 3 4 9 4 7 5 4 3 9 36 20 14 10 5 5 2 2 5 6 4 1 3 3 1 1 2 3 1 3 3 5 8 19 4 3 2 11 8 7 4 22 9 4 2 2 9 5 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 4 4 2 3 3 4 2 5 9 5 4 4 6 7 6 35 11 20 52 36 15 5 3 3 4 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 80 80 dd 1H J 21 80 | 79 79 dt 1H J 9 20 | 69 68 d 1H J 80 | 35 35 m 4H | 28 27 qd 2H J 9 75 | 21 20 p 4H J 20 | 13 12 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)OC(=O)COc1cccc(CNCc2ccc(-n3cccn3)cc2)c1 | ir: 6 5 6 6 2 3 6 4 59 8 6 9 5 2 3 4 5 2 1 1 1 0 2 2 1 4 4 2 9 5 5 4 0 1 3 2 2 5 4 6 19 9 25 11 3 19 13 4 5 5 22 2 6 5 4 23 20 6 11 11 6 13 9 4 5 4 5 4 7 21 5 4 1 2 5 1 1 2 12 2 2 6 2 1 1 1 1 7 7 8 2 3 5 1 1 6 1 2 4 7 3 9 1 1 1 1 1 2 2 1 1 2 2 6 29 20 9 7 4 12 3 7 7 6 3 5 4 1 6 6 19 11 14 11 3 2 2 1 1 2 17 81 7 4 20 17 7 9 17 3 3 3 16 3 3 17 1 1 0 0 1 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 1 1 0 1 2 1 2 2 1 1 1 3 3 13 17 7 11 75 28 6 14 11 5 5 3 3 1 1 1 1 1 1 1 2 4 7 31 100 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; 1HNMR: 80 79 d 1H J 26 | 77 77 d 1H J 18 | 77 77 m 2H | 74 73 dt 2H J 9 84 | 73 72 t 1H J 81 | 71 70 ddq 1H J 10 22 81 | 69 68 m 2H | 65 65 dd 1H J 18 26 | 51 50 hept 1H J 60 | 47 47 s 2H | 40 39 ddt 4H J 9 17 57 | 32 31 p 1H J 57 | 13 12 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C=O)c1OC(=O)OC(C)(C)C | ir: 6 5 8 4 2 2 1 2 7 9 4 3 3 2 1 2 2 1 1 1 3 1 1 1 2 3 1 2 2 1 2 4 2 1 1 3 7 3 3 2 2 1 1 2 2 1 10 20 6 0 1 2 1 0 2 3 3 5 6 3 2 1 6 3 1 0 1 2 2 1 5 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 3 6 3 1 2 2 2 0 2 3 2 1 7 4 3 3 6 7 9 7 2 2 1 3 5 4 4 4 3 2 1 1 1 2 5 2 7 9 9 3 1 2 9 7 5 4 19 8 1 2 1 3 1 11 35 1 3 2 0 1 3 5 2 2 9 2 6 15 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 2 1 1 1 3 2 1 3 7 17 1 10 100 4 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 77 dd 1H J 36 57 | 72 71 m 3H | 40 39 s 3H | 15 15 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCc1ccc(Cl)cc1)c1ncccc1O | ir: 5 3 0 4 7 6 5 3 5 3 0 3 7 10 14 5 4 2 3 4 4 2 2 5 6 8 3 4 5 5 13 15 43 36 48 100 43 32 18 11 12 9 3 4 3 6 5 8 4 8 5 5 9 8 16 1 5 4 3 4 22 16 19 14 3 2 3 3 3 6 3 5 4 1 2 2 1 1 2 4 3 1 3 7 6 6 3 4 3 4 3 5 7 26 17 12 7 9 13 12 12 3 3 2 2 6 8 10 16 16 23 19 12 5 5 4 1 3 5 7 3 4 9 7 5 5 19 16 8 4 8 9 2 3 3 1 1 5 4 3 2 6 7 11 8 7 17 22 25 6 6 2 8 5 3 2 2 4 3 2 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 3 1 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 4 2 1 2 5 3 3 3 6 7 8 15 11 38 16 14 29 22 33 11 7 4 3 3 3 3 2 2 2 2 1 2 3 3 8 28 19 9 6 5 4 2 3 4 4 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 81 81 dd 1H J 22 40 | 77 76 t 1H J 53 | 73 73 m 3H | 73 72 m 3H | 36 36 q 2H J 53 | 29 29 tt 2H J 9 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCc1scnc1C(=O)OCC | ir: 6 7 10 6 16 10 6 15 4 13 18 14 9 1 1 3 4 2 2 2 1 1 3 1 2 2 2 7 28 2 2 2 2 1 1 2 1 1 2 8 6 4 4 5 5 8 5 3 2 0 2 8 3 4 3 2 2 2 4 5 1 1 3 14 4 3 3 5 2 4 5 4 3 13 7 12 8 2 4 3 2 2 2 1 1 1 2 3 2 6 4 5 8 5 6 3 2 5 5 7 14 4 3 3 4 4 10 12 8 6 11 13 15 40 17 10 10 22 12 10 11 10 6 3 4 3 2 3 4 6 4 6 3 6 6 5 6 5 2 4 3 4 15 48 58 20 11 2 1 3 2 0 1 2 1 1 1 2 1 1 1 2 1 0 1 1 11 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 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 2 1 1 1 2 2 5 5 4 4 5 7 6 11 4 4 4 4 6 9 34 38 13 5 7 11 100 28 7 3 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 86 86 s 1H | 44 43 q 2H J 64 | 42 41 q 2H J 66 | 32 31 t 2H J 83 | 25 24 t 2H J 80 | 21 20 p 2H J 82 | 14 13 t 3H J 64 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cs1 | ir: 2 1 1 2 1 1 1 3 2 1 2 5 3 4 5 3 2 1 1 1 1 1 1 0 1 1 2 2 2 2 2 2 2 3 2 2 2 2 3 5 6 9 2 4 6 6 5 3 6 7 14 4 12 13 12 4 22 9 10 3 3 2 1 1 1 0 1 3 3 18 4 2 3 1 5 4 5 2 2 1 1 2 3 3 3 2 2 2 0 1 2 2 4 9 17 7 3 4 1 1 1 1 1 0 2 4 2 4 2 1 2 1 2 6 5 5 2 2 4 3 8 6 8 3 4 5 1 2 3 1 0 1 1 0 1 2 3 8 17 16 6 2 6 12 8 8 11 5 2 3 6 12 12 7 4 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 2 1 1 1 1 1 2 6 7 25 100 50 41 46 7 3 3 2 1 1 1 1 1 2 6 6 13 11 8 3 1 2 5 10 9 1 1 1 1 0 1 1 2 1 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; 1HNMR: 76 76 m 2H | 75 74 m 4H | 71 71 m 2H | 70 70 s 1H | 61 61 s 2H | 50 50 d 1H J 15 | 50 50 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](O)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1 | ir: 3 8 6 8 2 4 9 3 1 5 23 9 5 10 6 5 5 4 4 3 2 4 3 1 2 2 2 1 1 3 8 4 1 3 5 1 2 3 6 25 5 5 4 0 5 1 2 1 2 4 5 8 4 3 6 7 5 4 2 2 3 10 6 2 2 8 2 6 16 7 3 6 9 10 4 2 5 3 8 1 3 3 1 1 3 3 3 3 31 19 25 2 4 3 2 2 2 12 3 2 2 3 1 3 3 2 2 10 4 3 7 2 4 3 1 2 3 3 3 10 19 5 14 13 9 7 4 6 5 10 7 9 3 2 4 8 3 6 2 2 1 3 11 9 3 3 3 5 23 4 11 48 8 1 1 3 2 0 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 1 4 2 3 2 2 2 3 3 5 14 24 4 15 100 13 12 3 0 2 3 5 22 4 3 1 1 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 5H | 72 71 m 2H | 68 68 m 2H | 45 44 d 2H J 8 | 44 43 dddt 1H J 27 53 66 79 | 42 42 dddd 1H J 16 25 42 77 | 40 39 t 2H J 66 | 39 38 dd 1H J 42 119 | 38 38 dd 1H J 27 119 | 37 35 m 7H | 31 30 m 1H | 20 19 p 2H J 65 | 15 14 s 7H | 12 11 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccccc1Cl)Oc1ccc2c(c1)CCCN2 | ir: 27 39 10 13 8 5 3 3 5 3 3 4 5 2 0 1 1 1 1 4 2 0 0 1 1 1 1 2 2 4 1 3 2 6 3 1 4 2 2 4 6 10 8 21 33 32 25 20 6 2 5 4 7 11 18 13 11 1 2 5 3 0 1 1 2 2 9 3 5 5 5 3 1 2 3 4 4 1 1 1 0 0 1 1 1 1 2 9 3 6 3 3 5 11 3 3 1 3 11 9 6 4 6 2 1 1 1 2 4 5 1 2 2 2 2 2 4 8 2 1 2 1 10 2 2 2 3 3 2 3 4 1 1 3 10 13 15 18 10 27 25 5 4 4 29 12 25 57 34 18 16 43 49 15 13 8 5 2 3 10 5 1 2 4 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 1 1 2 1 1 1 2 1 0 2 5 4 2 24 36 78 26 3 4 3 5 3 1 1 1 1 0 1 1 1 0 3 2 4 3 9 28 100 57 51 24 18 11 2 2 1 1 1 1 1 3 2 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 s 1H | 76 76 dd 1H J 13 79 | 74 74 dd 1H J 14 81 | 74 73 td 1H J 14 75 | 71 70 ddd 1H J 13 74 84 | 70 70 dd 1H J 22 88 | 69 68 dt 1H J 9 20 | 66 66 d 1H J 88 | 37 37 t 1H J 39 | 34 33 m 2H | 29 28 tdd 2H J 9 19 65 | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(Nc2c(Cl)cccc2Cl)nc2ccc3nc(-c4ccccc4)[nH]c(=O)c3c21 | ir: 5 2 3 3 3 4 3 6 6 11 7 4 5 7 4 6 5 5 6 24 17 17 6 4 6 12 6 8 12 8 8 7 6 10 11 6 4 3 6 37 51 49 44 9 6 11 24 58 34 15 5 7 2 3 7 25 12 4 3 4 2 2 2 3 5 4 3 3 4 7 5 3 3 3 4 4 3 4 5 5 2 3 6 3 3 3 2 2 2 2 4 6 2 2 2 3 10 27 10 4 2 2 2 2 3 3 2 3 6 6 2 2 2 6 3 2 3 2 3 4 3 3 10 32 5 5 5 3 3 2 3 7 3 7 6 11 6 5 11 18 41 7 4 4 5 16 11 10 5 4 4 5 35 47 23 8 5 4 30 0 65 14 4 2 39 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 3 2 2 2 3 2 2 2 3 2 2 5 5 9 10 18 52 30 10 5 5 4 4 2 3 3 3 3 3 2 2 3 2 2 2 3 3 3 8 19 41 70 100 20 7 5 4 3 3 3 3 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 80 m 2H | 79 79 s 1H | 78 78 d 1H J 82 | 76 75 m 2H | 75 74 m 1H | 74 74 dd 3H J 37 82 | 72 71 t 1H J 81 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cc2cccc3c2[C@H]2CCCN(C(=O)c4ccc5[nH]cnc5c4)[C@H]2CC3)cc1 | ir: 3 3 4 3 2 3 2 2 4 7 7 8 7 7 18 8 100 24 5 3 1 2 5 3 2 2 2 2 2 6 2 2 4 3 3 14 10 9 10 16 6 2 4 8 12 11 8 4 9 11 7 4 5 11 7 21 12 6 7 6 6 4 3 12 2 2 4 6 7 11 6 4 2 3 3 3 2 7 2 2 2 2 1 1 2 1 2 3 4 4 4 4 2 5 5 3 4 4 11 7 10 3 4 3 7 7 12 34 2 2 2 4 8 7 8 14 11 7 6 5 11 4 4 26 15 14 13 14 7 4 5 5 5 5 4 4 5 4 3 38 65 11 7 7 6 6 7 28 24 23 9 3 9 9 7 4 2 14 2 0 1 3 2 0 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 3 2 2 2 4 3 4 6 4 2 4 5 12 10 15 31 64 33 7 9 13 6 2 2 4 2 1 2 2 1 1 1 2 1 2 2 2 2 3 5 7 16 45 11 8 3 2 2 2 2 2 3 7 5 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; 1HNMR: 89 88 d 1H J 60 | 80 80 d 1H J 21 | 78 78 d 1H J 81 | 77 77 dd 1H J 22 81 | 74 73 d 1H J 60 | 72 71 dt 2H J 9 81 | 71 70 m 2H | 70 69 ddt 1H J 9 21 73 | 69 68 m 2H | 39 38 m 3H | 38 38 s 2H | 38 37 ddd 1H J 36 61 121 | 35 35 ddd 1H J 36 62 121 | 31 31 dt 1H J 46 71 | 30 29 dddd 1H J 9 55 82 145 | 28 27 m 1H | 22 21 dddd 1H J 56 66 84 125 | 21 20 m 1H | 20 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccccc1C(=O)NCCN1CCC(O)(c2ccc(Cl)cc2)CC1 | ir: 6 4 4 6 4 4 5 5 8 5 6 4 4 7 11 6 8 6 5 2 3 5 11 12 3 2 2 3 3 4 10 7 12 13 24 9 5 3 3 5 15 59 33 13 3 15 7 5 7 8 5 11 8 13 19 6 4 20 7 5 5 3 4 3 3 11 5 4 6 7 3 6 9 5 4 13 14 12 15 8 12 10 3 10 19 20 18 16 7 17 21 9 7 5 10 4 6 5 5 8 9 7 4 3 2 4 1 3 3 3 4 9 8 4 3 10 6 9 0 11 3 8 5 5 8 12 6 7 3 7 8 9 12 10 20 8 18 39 3 4 3 2 2 9 7 21 54 27 27 13 6 2 16 6 4 4 13 2 2 3 5 3 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 2 3 3 2 2 4 3 3 8 5 6 4 3 4 3 7 10 18 13 16 92 35 14 4 3 5 8 30 100 23 7 3 5 3 1 2 3 3 2 3 3 3 1 4 22 18 25 11 10 5 4 4 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 t 1H J 47 | 80 79 dd 1H J 16 80 | 74 74 td 1H J 16 79 | 73 73 m 3H | 73 72 m 2H | 70 70 dd 1H J 12 80 | 43 42 q 2H J 63 | 35 35 td 2H J 46 53 | 34 34 s 1H | 31 30 ddd 2H J 38 64 123 | 30 29 ddd 2H J 38 66 125 | 28 27 t 2H J 53 | 23 22 ddd 2H J 38 65 136 | 20 19 ddd 2H J 37 64 136 | 16 15 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)OCCc1ccc(N2CCCC2)cc1 | ir: 4 9 9 31 0 11 19 8 7 3 2 1 2 3 8 9 2 1 1 2 1 1 3 6 11 1 1 0 1 1 1 1 1 8 10 4 9 4 4 3 7 4 2 0 3 6 3 1 2 5 3 2 3 11 100 6 6 22 4 6 20 24 4 4 3 5 7 3 13 15 43 19 36 27 14 5 7 1 1 2 2 1 1 1 3 6 2 9 36 15 17 5 6 4 24 11 2 6 18 31 42 51 12 3 5 8 26 6 5 4 4 3 6 8 2 2 2 2 1 4 9 10 35 16 5 3 1 1 2 2 3 1 2 1 1 1 1 1 1 1 1 0 1 2 1 3 1 2 3 7 12 10 3 7 3 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 2 1 2 3 2 2 2 1 1 4 5 45 7 36 12 40 17 25 7 1 1 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 71 70 dt 2H J 9 85 | 67 67 m 2H | 42 42 t 2H J 66 | 34 34 td 4H J 19 36 | 30 30 tt 2H J 9 66 | 30 30 s 3H | 22 21 p 4H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2c(OC(F)F)ccc(C(=O)Nc3ccnn3C)c2o1 | ir: 0 10 8 9 9 12 11 10 16 18 13 10 1 9 16 9 13 17 39 12 12 5 8 2 2 5 5 2 2 4 7 15 5 13 10 10 8 6 6 6 6 5 28 7 6 10 10 7 40 67 75 48 23 44 30 11 13 10 10 6 6 33 41 3 6 6 4 1 5 13 7 6 8 8 47 48 20 21 14 25 28 24 3 8 7 9 11 12 7 5 2 4 6 6 4 6 11 6 1 3 6 5 2 5 6 6 4 5 8 16 15 7 9 7 10 13 10 11 9 8 8 8 13 21 17 9 10 11 16 6 10 77 12 23 11 18 11 22 13 11 9 2 5 19 13 3 5 15 14 41 71 34 20 7 3 7 26 7 17 39 15 100 10 8 4 2 3 5 3 0 3 6 3 0 3 6 3 0 3 5 2 0 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 1 1 4 4 1 2 4 4 1 2 5 4 1 2 5 4 0 2 5 3 0 3 5 3 0 3 5 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 3 5 2 1 4 4 2 1 4 4 1 1 4 4 1 1 4 4 1 2 4 4 1 2 5 5 2 4 6 6 3 4 7 7 2 3 9 8 11 9 11 15 31 30 24 21 14 8 6 4 1 4 5 3 1 4 6 2 2 5 6 5 3 9 17 77 50 51 88 47 14 9 6 4 3 5 4 2 3 5 4 2 3 5 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4; 1HNMR: 98 97 s 1H | 80 79 d 1H J 95 | 73 73 d 1H J 29 | 73 72 d 1H J 95 | 67 66 s 0H | 61 61 d 1H J 31 | 38 38 s 3H | 30 29 q 2H J 73 | 14 13 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCS(=O)(=O)NCCOCCc1ccccc1)NCCc1cccc2c1sc(=O)n2O | ir: 7 5 3 7 7 7 13 12 5 6 8 4 2 2 1 1 2 1 1 0 0 1 1 1 1 1 1 1 1 2 2 0 1 1 2 1 4 4 4 18 11 13 3 4 5 2 3 3 2 6 4 1 5 4 16 2 5 2 1 0 1 1 1 1 2 2 3 5 6 10 26 10 6 4 1 3 1 1 1 1 1 0 1 1 0 2 5 76 100 11 2 1 2 2 2 2 2 3 6 10 7 9 6 4 2 8 8 11 6 7 1 3 2 6 7 2 2 2 1 4 7 4 3 4 2 2 1 1 2 3 5 3 2 4 2 2 1 1 1 1 1 3 3 3 3 2 2 2 1 0 1 2 2 1 1 1 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 2 5 3 5 5 1 1 2 4 3 5 15 6 12 14 5 3 2 1 1 1 1 3 1 0 0 0 0 0 0 0 0 1 1 6 17 6 3 4 4 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 dd 1H J 12 74 | 73 72 m 4H | 72 71 dtdd 2H J 11 20 41 51 | 71 70 dq 1H J 10 75 | 68 67 t 1H J 49 | 52 51 t 1H J 67 | 36 36 m 4H | 35 34 q 2H J 52 | 33 33 t 2H J 99 | 32 31 dt 2H J 49 68 | 30 30 td 2H J 8 53 | 29 28 tt 2H J 9 61 | 27 26 t 2H J 99 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(SC)c2ccc(OC)cc2)cc1 | ir: 0 3 5 2 1 3 5 2 1 3 6 4 5 6 6 3 2 5 5 3 2 5 4 2 1 3 4 2 3 5 4 2 3 5 4 7 11 7 7 4 3 5 4 7 7 4 3 2 3 6 10 1 27 10 8 15 33 21 11 4 8 11 13 22 7 7 2 1 4 8 5 1 4 6 2 1 4 5 2 1 4 4 2 3 7 8 2 4 14 17 5 3 4 4 2 6 9 11 2 3 5 3 1 2 5 3 0 4 6 3 1 3 5 4 1 4 11 8 8 5 7 4 4 4 5 5 4 12 15 3 2 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 6 13 24 36 16 9 14 9 4 5 4 1 2 4 3 1 12 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 4 3 2 2 5 3 2 2 4 3 2 3 5 4 4 5 5 6 9 12 11 100 89 42 11 6 4 6 6 5 2 4 4 2 1 3 4 2 2 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4; 1HNMR: 72 72 m 4H | 69 69 m 4H | 50 50 dt 1H J 13 22 | 38 38 s 5H | 21 21 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)c2cn(Cc3ccccc3F)c3ccccc3c2=O)nc1C | ir: 4 3 3 2 7 2 2 2 3 4 1 2 3 1 0 2 4 2 0 3 3 0 0 2 6 8 4 1 2 1 1 1 2 1 4 5 7 5 3 6 7 31 100 11 10 2 6 12 31 15 9 4 2 3 5 4 3 3 1 1 4 2 1 2 1 1 4 3 5 2 3 3 5 7 6 8 3 1 1 1 3 2 7 9 2 2 2 4 7 5 3 3 9 4 6 6 5 2 1 1 1 2 6 4 2 7 6 2 0 1 1 1 3 2 4 3 4 6 16 4 2 2 2 3 8 2 7 3 7 9 17 10 8 3 7 5 43 20 8 22 5 3 3 8 6 6 6 10 19 29 11 9 48 37 3 4 2 3 22 4 4 8 16 6 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 2 1 2 1 1 1 1 1 1 1 2 2 3 3 13 7 5 29 33 35 17 14 7 3 1 2 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 84 84 dd 1H J 16 82 | 84 83 t 1H J 9 | 80 79 d 1H J 86 | 78 77 dq 1H J 10 84 | 76 75 td 1H J 15 82 | 75 74 m 2H | 73 72 m 2H | 72 72 td 1H J 14 88 | 72 71 ddd 1H J 14 78 102 | 53 53 dt 2H J 9 37 | 24 24 s 2H | 23 22 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc2c(c1)N=Cc1cccc3c1N2CC3 | ir: 2 1 1 2 5 1 1 2 2 1 1 3 2 3 1 1 2 2 3 11 3 3 1 2 2 1 1 2 2 1 1 3 6 6 4 3 4 20 4 5 7 37 6 2 2 5 21 7 3 1 4 4 7 26 20 1 1 1 2 2 4 0 2 2 1 0 4 18 24 8 3 1 1 4 3 2 1 2 2 1 1 1 1 1 1 1 3 6 5 6 6 9 6 6 12 4 6 5 4 7 6 1 2 2 2 8 6 6 2 1 2 2 2 2 3 1 2 1 2 1 1 2 6 1 1 3 3 2 2 8 8 2 2 2 2 1 4 10 14 3 6 2 2 1 1 2 8 8 6 10 4 3 13 3 4 16 28 10 6 3 2 4 3 2 4 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 2 2 1 2 2 2 5 3 19 15 16 100 91 21 5 6 4 3 1 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 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 | 77 76 dd 1H J 14 79 | 73 71 m 5H | 42 42 t 2H J 41 | 31 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(Br)cc1Br | ir: 3 1 1 17 23 4 2 2 2 2 1 1 2 1 1 2 2 2 4 5 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 0 1 3 1 0 1 3 2 0 6 15 7 30 100 0 12 6 16 65 45 10 2 2 2 3 1 1 2 2 1 1 2 2 1 1 2 2 2 8 16 19 5 3 2 2 2 2 2 2 1 2 2 2 2 2 1 2 2 2 2 2 2 2 7 6 3 3 2 2 2 2 1 2 3 2 2 3 3 4 2 2 3 1 1 4 16 3 2 2 1 2 2 3 2 1 2 3 7 9 17 2 2 2 1 2 1 1 6 1 1 1 1 2 1 2 2 2 2 1 1 2 2 2 2 2 2 2 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 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 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 6 4 3 2 3 2 3 2 2 3 3 2 7 36 35 18 36 92 10 9 3 2 3 3 3 2 3 3 2 2 2 2 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 75 75 s 1H | 70 69 d 1H J 11 | 23 23 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccccc1N1CCC(N2CCOCC2)C1 | ir: 3 3 1 5 9 8 2 3 11 7 5 6 5 3 3 3 4 7 1 3 3 0 1 4 4 3 9 8 4 17 2 2 2 0 2 4 5 0 1 5 8 5 100 16 1 5 2 0 3 5 2 0 4 19 19 3 3 7 4 9 17 8 5 2 11 1 2 5 9 19 15 4 39 21 6 5 1 2 3 8 11 10 10 22 10 21 8 15 7 39 9 37 40 5 17 17 4 15 28 17 5 5 3 13 4 6 6 3 2 5 7 4 8 5 6 3 2 2 3 2 1 2 4 3 4 9 3 2 2 2 2 1 1 3 3 7 23 12 3 2 2 8 12 2 1 3 5 19 28 4 2 1 1 2 3 0 1 2 3 4 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 2 1 1 1 2 2 1 1 2 2 3 6 7 5 4 4 4 2 2 3 13 17 14 21 70 50 10 7 2 1 0 2 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 74 dd 1H J 13 83 | 73 72 td 1H J 13 73 | 70 70 dd 1H J 14 71 | 69 69 ddd 1H J 13 73 86 | 38 37 m 1H | 37 36 m 4H | 36 35 ddd 1H J 47 65 116 | 35 34 m 1H | 34 33 ddd 1H J 45 64 119 | 31 30 tt 1H J 34 40 | 28 27 ddd 2H J 38 59 124 | 27 26 ddd 2H J 38 59 125 | 22 21 m 1H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2nc(Cl)ccc2n1CCCC(F)(F)F | ir: 3 11 1 2 3 2 0 2 5 6 2 1 2 3 1 1 2 1 1 1 7 2 7 18 3 0 4 3 2 0 1 2 2 0 1 20 3 3 1 4 2 1 1 1 1 1 1 1 1 2 10 6 3 17 5 1 1 1 1 1 1 14 2 2 2 1 1 1 1 0 1 1 1 0 2 2 1 0 1 1 0 0 1 1 0 0 1 3 3 4 4 4 2 2 3 1 2 2 4 3 2 14 11 5 3 13 3 2 6 4 2 3 1 2 4 1 7 3 5 19 13 3 4 11 6 3 1 2 2 5 12 5 2 2 100 4 1 2 1 0 0 1 1 0 1 1 1 1 0 3 17 5 34 4 1 1 7 1 1 2 4 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 2 2 2 1 1 2 2 2 2 1 2 6 3 6 16 12 5 15 5 4 2 2 2 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 79 78 d 1H J 79 | 73 72 d 1H J 79 | 72 72 s 1H | 44 43 t 2H J 49 | 38 38 s 2H | 25 24 qt 2H J 75 143 | 19 18 tdp 2H J 23 50 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2nc(C(=O)O)c(C(=O)OC(C)(C)C)nc2-c2ccc(C)cc2)cc1 | ir: 2 3 2 6 0 3 3 3 4 4 5 4 7 10 8 4 10 18 10 3 31 33 4 11 6 5 4 4 2 3 1 2 2 2 6 2 3 1 1 1 2 3 2 3 2 1 1 1 1 1 1 1 2 15 34 10 3 2 1 1 3 4 5 2 3 2 1 1 3 7 5 3 2 2 10 9 5 8 20 29 7 7 4 5 8 10 7 7 4 2 1 2 1 1 1 1 2 10 10 6 5 6 4 23 4 2 1 4 3 2 1 1 3 3 35 14 1 1 4 4 6 3 8 17 6 15 14 7 9 4 6 3 1 2 2 1 2 1 8 10 4 3 6 5 2 4 3 5 11 7 2 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 5 9 7 3 22 9 7 3 2 2 4 2 1 54 100 11 3 1 0 1 2 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; 1HNMR: 79 79 m 4H | 74 73 m 5H | 24 23 d 6H J 9 | 16 16 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)N[C@@H](Cc1ccccc1)C(=O)OC(=O)[C@H](Cc1ccccc1)NC(=O)O | ir: 5 3 1 2 3 9 49 8 1 16 11 3 4 3 5 3 4 4 4 2 3 14 54 20 32 13 11 8 6 19 48 39 33 28 17 10 6 6 15 15 28 8 3 2 1 2 2 2 1 2 5 4 4 3 1 0 1 1 1 1 1 1 1 1 1 1 3 3 5 7 1 2 3 1 2 5 7 41 20 1 4 2 1 0 2 3 1 2 3 6 8 1 1 1 1 1 1 7 14 2 1 1 1 1 1 8 2 4 5 4 1 3 3 2 4 4 1 3 3 2 8 4 4 1 15 12 3 3 3 2 1 5 2 2 5 7 3 1 0 3 3 7 17 20 5 99 30 23 21 8 1 2 3 1 1 0 1 1 1 3 1 0 0 1 1 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 1 0 0 0 0 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 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 3 2 1 3 3 4 5 3 16 9 13 43 12 5 3 2 2 3 6 5 8 100 11 2 3 2 2 0 2 2 1 1 2 2 8 29 20 28 8 1 2 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 6H | 73 72 m 5H | 71 70 d 2H J 99 | 46 45 dt 2H J 70 99 | 32 31 ddt 2H J 9 71 142 | 29 28 ddt 2H J 8 70 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(C2CCN(C(=O)OC(C)(C)C)C2)c2cc(N)ccc21 | ir: 24 11 4 16 21 44 32 7 13 5 57 21 9 5 4 3 4 3 2 3 4 3 2 2 2 2 2 2 2 3 1 3 2 1 2 3 2 2 3 3 2 2 2 2 3 1 2 2 2 1 3 4 3 22 8 1 2 2 2 2 3 3 4 7 6 7 19 10 5 2 3 3 2 1 2 2 2 10 5 7 35 7 2 2 1 1 1 2 2 10 3 2 2 3 3 3 2 1 2 2 1 8 8 7 5 9 10 11 12 3 4 5 7 8 17 5 11 4 6 4 7 4 5 4 6 4 6 5 4 7 12 6 8 18 3 3 3 1 2 1 1 1 1 1 1 2 2 2 2 3 18 76 4 8 24 28 90 20 4 2 2 2 2 7 12 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 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 2 1 2 2 2 2 1 4 2 1 2 3 3 2 3 3 4 3 5 9 22 8 7 12 19 8 8 11 3 1 1 2 1 1 1 1 1 1 1 1 6 31 69 7 4 0 2 2 0 0 2 4 4 100 99 3 4 3 1 2 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 71 d 1H J 77 | 71 70 s 1H | 70 70 d 1H J 22 | 68 67 dd 1H J 22 77 | 44 44 s 2H | 40 40 m 1H | 38 37 ddd 1H J 8 32 117 | 37 37 s 3H | 37 36 ddd 1H J 51 69 120 | 36 35 m 2H | 23 22 dddd 1H J 40 50 69 123 | 20 19 dddd 1H J 40 49 69 122 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc(-c2cccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)c2)c1 | ir: 2 3 2 7 1 3 2 2 3 1 1 2 2 2 3 3 2 3 9 5 3 4 6 6 16 24 25 12 3 6 6 1 2 10 31 23 11 19 55 40 23 3 4 18 8 1 6 22 15 4 3 5 4 10 21 16 2 1 2 4 2 1 1 3 2 3 18 10 21 7 8 2 2 2 8 8 4 1 6 10 2 3 3 2 2 1 2 2 1 2 2 2 3 2 3 2 1 1 3 6 17 7 4 3 4 8 3 6 6 3 2 2 2 7 2 2 4 4 16 3 6 10 9 11 6 10 11 8 4 7 4 3 3 2 2 2 1 3 4 14 34 27 7 22 41 53 11 15 22 8 5 13 24 38 12 2 1 5 3 1 1 3 6 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 9 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 2 1 2 2 2 1 2 2 3 5 4 5 3 7 33 100 46 36 13 6 7 3 3 4 2 2 2 2 2 2 3 4 2 3 4 4 3 14 18 28 35 40 24 10 3 3 2 2 1 1 2 1 1 2 3 4 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; 1HNMR: 92 92 d 1H J 70 | 83 82 t 1H J 22 | 80 80 t 1H J 22 | 79 77 m 4H | 77 76 ddd 1H J 13 22 64 | 76 76 t 1H J 81 | 76 75 t 1H J 66 | 75 74 dd 1H J 11 22 | 73 72 m 2H | 71 70 dq 1H J 8 71 | 38 37 q 2H J 52 | 34 34 td 2H J 8 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C(C)=C/c1ccc(OCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl | ir: 2 5 4 3 5 3 7 12 4 7 6 6 4 2 2 2 3 3 3 5 5 5 8 11 3 2 1 3 3 1 1 3 3 2 4 10 84 26 10 5 4 5 4 6 4 2 4 3 4 2 2 3 2 4 15 11 3 2 2 3 2 3 4 5 4 4 14 15 7 5 7 4 12 3 4 3 5 3 3 2 2 2 4 21 10 8 7 3 7 2 2 1 1 1 2 5 0 15 100 29 5 5 0 2 8 2 0 1 3 3 2 4 5 74 16 3 4 3 7 4 6 11 17 8 7 25 21 5 4 6 2 5 15 8 6 2 3 2 1 2 6 4 3 8 57 9 2 7 31 19 3 2 4 10 9 3 4 3 4 2 12 1 1 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 2 2 1 1 2 1 1 2 2 1 1 2 2 3 5 7 10 6 23 13 3 2 4 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 p 1H J 13 | 80 79 dq 1H J 9 19 | 78 77 q 1H J 14 | 75 75 d 1H J 89 | 68 67 dd 1H J 23 89 | 67 67 d 1H J 23 | 51 51 s 2H | 43 42 q 2H J 71 | 35 35 s 2H | 21 21 d 3H J 14 | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cccc(N)c1N | ir: 6 4 7 5 1 1 4 3 2 2 3 3 4 4 7 2 4 3 3 4 4 3 1 1 4 4 2 3 4 4 3 3 4 12 16 3 1 2 1 3 4 5 11 10 3 4 2 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 0 0 1 0 1 1 1 0 1 1 1 1 1 1 1 7 5 1 1 1 2 2 2 1 0 0 0 1 0 3 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 4 1 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 0 1 1 0 0 1 1 12 5 1 2 6 3 7 12 4 7 10 7 20 12 3 6 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 4 2 1 1 1 0 0 0 0 0 1 0 0 1 1 1 1 3 12 10 5 1 1 1 0 1 1 0 0 9 100 32 13 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 dd 1H J 12 80 | 70 69 s 2H | 68 68 dd 1H J 11 79 | 66 66 t 1H J 80 | 58 57 s 2H | 45 44 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(CNC(=O)C(C)C)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 | ir: 2 4 4 8 3 2 2 1 1 1 3 2 2 4 4 3 1 1 1 1 2 1 2 5 2 3 1 7 2 2 3 7 3 3 11 9 19 3 12 6 2 2 2 3 8 7 11 3 2 1 1 7 3 3 3 2 2 1 1 1 0 2 3 2 2 3 4 6 2 4 2 1 3 2 2 1 3 1 2 2 1 1 1 1 2 1 1 1 1 4 1 1 1 1 1 3 3 2 1 0 0 1 1 0 2 2 13 1 1 1 0 1 1 3 2 1 1 3 6 4 13 4 2 4 15 7 2 4 1 1 1 4 1 1 3 4 1 2 2 3 5 4 3 9 6 38 20 7 10 27 12 16 4 39 4 2 0 1 4 2 0 3 9 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 2 1 1 3 2 0 13 5 11 100 9 3 3 2 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 2 3 7 10 10 7 5 5 2 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 89 | 79 78 t 1H J 51 | 77 76 d 1H J 22 | 75 74 dd 1H J 22 90 | 74 73 m 3H | 72 71 ddd 2H J 19 30 54 | 46 45 d 2H J 51 | 38 37 s 2H | 26 25 hept 1H J 68 | 11 10 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(CCN)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Br)ccc21 | ir: 3 4 3 2 8 6 3 41 21 4 2 16 4 1 2 8 6 4 3 2 9 19 37 6 3 5 2 2 4 6 49 14 10 9 5 9 11 2 7 4 4 4 3 2 3 6 18 11 8 8 8 20 21 31 22 37 7 22 17 9 6 4 3 2 2 39 15 11 9 19 6 4 6 20 47 18 5 8 8 5 16 13 26 18 6 3 9 18 4 5 2 1 2 2 2 5 7 16 11 10 8 18 8 3 7 19 6 1 3 2 1 1 3 1 1 1 4 2 4 5 18 10 7 6 14 10 4 4 4 10 11 23 73 56 15 6 5 6 3 7 22 3 2 3 1 2 4 1 1 13 11 9 8 0 25 100 4 2 1 3 5 41 8 0 1 2 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 3 2 4 10 13 6 16 52 38 11 4 4 2 3 2 2 2 4 4 5 13 33 36 10 7 18 7 6 10 24 62 79 13 13 12 3 1 1 1 2 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 s 1H | 74 74 d 1H J 84 | 74 73 d 1H J 19 | 73 72 m 3H | 72 71 m 2H | 35 34 dt 1H J 8 132 | 33 31 m 2H | 31 31 dt 1H J 46 135 | 30 30 dt 1H J 47 137 | 30 28 m 2H | 15 15 t 2H J 62 | 13 12 d 3H J 68 | 12 11 d 3H J 68 | 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(=O)c1ccc(O)cc1)c1ccc(Cl)c(Cl)c1 | ir: 3 10 10 5 3 5 2 3 11 5 7 5 3 2 2 3 3 2 2 3 4 8 6 3 16 5 6 10 10 96 39 18 10 10 10 33 8 6 15 4 3 12 7 14 4 2 3 4 6 12 5 3 10 17 10 13 21 13 5 3 2 0 4 4 1 0 2 7 16 12 2 2 1 1 2 3 2 3 10 16 100 38 7 6 5 2 2 5 13 10 12 7 10 4 3 3 4 4 4 6 2 1 1 2 1 2 5 2 2 2 3 3 2 3 8 3 13 13 16 12 12 14 19 29 4 6 17 12 4 6 4 4 5 3 1 2 2 14 3 5 8 36 3 4 27 22 14 3 23 96 13 6 4 5 4 2 1 1 4 2 4 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 3 3 1 2 2 1 1 2 1 3 4 3 4 3 7 12 18 5 39 62 21 8 5 3 1 3 10 68 16 4 3 1 3 2 1 2 1 1 2 2 2 3 3 7 38 42 3 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 85 85 s 1H | 78 78 m 2H | 76 76 dd 1H J 7 22 | 75 75 d 1H J 81 | 73 73 m 1H | 70 69 m 2H | 65 64 d 1H J 79 | 64 63 dt 1H J 9 80 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ncc2cc(Br)ccc2c1OCc1ccccc1 | ir: 1 3 6 8 3 12 19 16 9 5 1 3 3 1 0 1 2 5 14 5 6 13 4 2 6 7 9 6 4 6 4 6 6 4 3 1 2 3 3 38 36 8 3 1 1 2 1 1 1 1 1 2 6 4 3 5 22 17 2 1 2 1 2 2 1 2 15 4 7 7 2 1 1 1 1 2 2 2 3 5 1 1 1 1 1 1 9 5 17 4 4 11 20 8 7 5 1 2 1 1 1 3 1 9 17 2 9 4 1 1 0 1 2 18 5 2 1 1 8 8 7 2 2 4 2 2 9 2 1 3 10 10 3 3 16 9 1 3 2 1 0 21 20 100 6 3 7 10 6 1 13 6 6 2 1 3 1 1 1 1 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 1 1 2 4 8 13 4 18 48 11 7 8 4 3 2 1 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; 1HNMR: 89 88 d 1H J 18 | 82 81 d 1H J 84 | 79 79 t 1H J 20 | 76 76 dd 1H J 22 84 | 74 73 m 5H | 73 73 m 1H | 52 51 t 2H J 9 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C)cc1NC(=O)Nc1cnc(CN)cn1 | ir: 4 3 3 5 9 7 20 7 4 5 4 4 9 6 2 4 6 8 7 4 4 2 3 4 4 4 5 7 5 3 5 6 7 9 13 5 12 5 3 6 4 10 34 36 48 100 10 7 13 8 6 16 16 43 10 10 6 0 8 9 5 4 5 6 5 4 4 14 8 10 25 19 46 59 47 9 10 9 5 11 29 7 5 5 4 3 7 11 9 4 5 4 3 6 18 6 2 4 4 4 9 4 5 4 6 13 15 5 2 3 4 3 2 3 4 3 3 4 7 4 5 8 10 12 8 5 6 6 4 9 11 21 34 22 8 10 9 21 8 10 5 5 4 2 2 4 6 4 4 18 17 24 20 15 9 45 10 5 3 4 8 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 6 4 4 8 19 12 6 4 3 3 3 3 4 5 6 5 10 11 10 19 22 7 7 7 3 14 13 29 71 75 32 18 5 3 3 4 4 3 3 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2; 1HNMR: 98 98 s 1H | 86 85 s 1H | 82 81 s 1H | 81 81 t 1H J 9 | 74 74 dd 1H J 6 21 | 69 68 m 2H | 42 41 td 2H J 9 67 | 39 39 s 3H | 28 27 t 2H J 67 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1Cc2ccccc2N1C(=O)OC(C)(C)C | ir: 13 32 28 29 16 19 10 11 4 7 9 17 3 5 13 5 2 9 4 4 3 2 2 5 5 5 2 3 2 1 1 2 2 4 1 3 2 1 3 5 5 9 80 9 4 5 2 0 2 3 2 1 1 3 2 1 4 10 2 1 5 11 4 2 3 7 14 5 4 2 2 10 4 5 5 12 3 1 2 1 7 2 1 2 2 2 2 20 19 13 3 2 3 4 3 10 4 10 6 5 12 7 10 3 2 3 3 4 14 22 21 27 5 3 3 5 3 4 8 13 34 8 3 6 4 4 3 4 12 31 14 71 8 2 3 2 3 18 8 4 8 11 43 5 3 53 23 1 2 21 8 2 7 66 6 4 2 2 2 3 20 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 4 8 5 3 2 3 5 5 5 3 4 13 15 7 13 100 12 11 43 32 8 4 4 2 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 td 1H J 15 79 | 74 73 dd 1H J 14 75 | 73 72 m 2H | 49 48 t 1H J 66 | 37 36 s 3H | 32 32 ddd 1H J 7 66 142 | 30 29 ddd 1H J 7 66 141 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nc(C3CC3)nc(N3CCN(c4cc(C)ccc4OC)CC3)c2cc1OC | ir: 4 4 5 5 3 6 3 4 3 3 3 2 3 3 3 3 2 5 4 7 6 6 4 4 4 7 7 7 5 5 13 8 8 12 14 8 8 15 7 8 9 5 3 2 3 3 4 8 8 18 15 27 13 22 6 2 2 5 3 4 6 3 12 10 15 4 5 14 16 21 9 9 12 8 4 2 4 2 2 2 3 3 7 40 13 12 9 10 9 6 7 11 10 6 4 4 11 9 19 15 9 5 8 3 2 2 3 3 2 1 2 2 2 2 2 3 4 5 7 3 3 4 6 10 10 6 2 9 4 2 2 4 5 3 2 3 2 1 2 4 8 15 19 32 50 19 9 13 8 17 22 7 6 2 33 55 37 8 4 0 1 3 3 0 2 3 4 40 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 2 1 2 4 3 2 3 12 9 10 14 100 68 10 6 5 5 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 s 1H | 72 72 s 1H | 69 68 m 1H | 67 66 m 2H | 41 41 m 4H | 39 39 s 2H | 39 38 d 6H J 57 | 34 34 m 4H | 30 29 p 1H J 56 | 23 23 t 3H J 6 | 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. |
OCCOc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F | ir: 4 7 7 7 4 5 5 3 1 3 5 4 2 4 9 6 1 17 20 16 7 7 4 5 7 3 2 92 4 6 5 2 2 6 5 3 3 25 36 65 22 7 5 1 2 3 4 3 2 4 4 2 4 6 15 45 10 2 2 1 2 3 3 1 3 4 8 9 7 15 6 0 4 3 3 2 4 5 2 0 2 4 4 3 12 34 65 100 32 12 6 15 21 18 9 15 8 11 8 26 3 3 3 7 5 8 4 9 5 3 3 2 3 5 1 2 3 6 8 9 5 4 2 2 4 2 1 3 2 1 1 2 2 2 4 3 3 1 2 4 4 14 14 6 3 1 5 3 2 1 13 40 10 19 27 15 4 2 2 29 12 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 1 0 2 2 1 0 1 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 3 5 2 3 5 4 1 2 4 5 9 9 7 18 21 22 7 25 23 11 6 12 76 62 20 4 3 2 2 2 1 2 3 2 4 3 6 5 4 27 15 22 5 10 8 3 4 3 2 1 1 1 2 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 97 96 d 1H J 68 | 83 83 d 1H J 16 | 80 79 d 1H J 17 | 71 71 dq 1H J 7 66 | 71 70 dd 1H J 86 101 | 69 68 dt 1H J 47 86 | 41 41 t 2H J 46 | 39 39 td 2H J 9 39 | 38 37 dt 2H J 46 62 | 37 36 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C1CC(=O)c2cc(O)ccc2O1 | ir: 2 3 4 1 1 2 4 6 5 4 12 3 5 5 5 5 3 3 6 7 2 8 21 3 2 3 2 2 10 2 2 1 1 2 3 1 4 8 6 5 5 16 65 55 6 0 3 4 4 2 2 2 3 17 18 30 9 2 3 2 3 2 5 11 5 8 16 44 6 4 2 4 3 6 6 4 3 7 10 2 15 17 100 21 7 5 5 7 11 2 4 14 5 5 4 2 2 1 2 1 2 2 2 11 14 7 3 3 16 2 2 2 2 2 3 4 8 6 10 6 8 5 6 3 3 3 2 4 3 14 34 2 1 2 3 5 19 44 15 5 2 3 2 6 11 2 8 27 19 17 11 37 34 8 9 2 2 2 2 2 4 2 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 2 2 4 4 5 3 6 5 17 17 17 16 61 76 6 7 6 2 1 7 26 4 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 93 93 s 1H | 75 74 ddd 1H J 7 16 77 | 72 71 m 3H | 70 69 m 2H | 69 69 dd 1H J 15 80 | 58 57 m 1H | 37 37 s 2H | 32 31 dd 1H J 60 168 | 29 28 dd 1H J 60 168 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1Cc2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2C1=O | ir: 1 3 3 3 5 2 4 1 2 6 6 8 4 4 14 10 11 3 11 32 4 17 8 3 17 4 9 9 7 8 8 21 17 3 5 2 2 2 3 1 3 7 10 2 3 4 18 6 2 3 3 1 13 38 66 61 100 18 6 14 7 21 37 13 6 9 6 64 38 22 7 6 10 3 4 10 6 3 2 1 2 2 2 14 42 11 4 2 3 3 3 3 4 6 9 9 8 10 8 7 5 9 4 1 3 4 0 16 7 10 3 6 13 52 9 9 8 13 15 23 15 23 11 12 7 4 10 4 15 16 8 26 20 13 7 46 32 5 1 4 3 2 2 3 5 22 7 16 60 91 20 6 6 14 13 3 3 6 3 5 5 13 22 7 24 4 3 4 3 1 2 3 1 0 2 2 2 0 1 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 5 9 5 3 3 3 5 4 5 7 11 9 27 55 73 35 30 84 97 42 12 5 4 4 4 3 2 4 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 77 76 m 2H | 76 76 d 1H J 22 | 76 75 dt 1H J 9 20 | 74 73 m 2H | 35 35 h 1H J 61 | 30 29 ddd 1H J 9 59 137 | 28 27 ddd 1H J 8 59 139 | 14 13 d 18H J 66 | 13 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)[C@H]1CCCN[C@H]1CC2 | ir: 2 1 0 1 2 2 1 1 1 2 3 1 3 1 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 2 2 1 1 1 1 2 1 1 1 1 4 3 1 1 6 12 7 9 5 21 20 4 6 8 26 9 2 4 7 15 12 4 2 0 2 3 3 2 6 7 9 4 2 1 1 0 1 1 0 0 1 3 2 0 0 1 5 1 1 1 1 2 2 9 8 10 7 1 0 1 3 8 15 7 2 2 4 3 2 2 4 9 6 3 5 7 1 6 10 8 7 4 1 5 3 6 2 4 2 8 6 6 5 2 2 7 3 1 1 1 1 1 2 3 1 1 1 1 1 1 9 9 2 3 6 2 1 0 0 1 0 1 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 2 2 2 4 5 3 12 30 21 8 1 0 1 1 1 1 1 1 1 1 1 2 1 5 4 4 21 100 34 6 2 3 2 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 69 m 1H | 67 67 m 2H | 38 38 s 2H | 30 29 m 3H | 29 28 dddd 1H J 7 60 88 154 | 28 27 m 1H | 27 27 m 1H | 21 19 m 3H | 19 17 m 3H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(N)c(C#N)n1 | ir: 1 2 1 5 9 5 27 17 16 10 8 3 2 1 1 4 6 6 2 2 3 3 1 2 1 1 1 1 9 4 0 1 1 1 1 1 1 1 1 1 1 2 3 4 3 1 1 1 1 1 2 2 7 100 18 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 4 1 1 1 2 1 0 1 1 1 1 1 1 1 3 2 1 1 36 4 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 9 3 1 1 1 1 1 1 1 1 0 1 6 31 11 0 0 1 1 0 0 2 11 1 1 4 17 2 1 5 6 26 39 4 1 2 5 6 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 0 3 4 4 3 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 9 32 6 1 0 1 1 1 1 1 1 1 36 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 d 1H J 86 | 69 68 d 1H J 84 | 46 45 s 2H | 43 42 q 2H J 67 | 14 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C[C@@H](N)c1cccc(NC(C)=O)c1 | ir: 3 2 2 1 5 3 1 2 1 2 2 3 2 2 1 2 4 2 1 1 1 2 1 2 1 1 3 6 3 6 4 10 12 10 2 2 2 1 1 2 2 1 1 1 1 1 5 8 6 1 2 3 3 2 6 4 3 4 7 14 26 10 20 9 2 2 3 8 5 11 9 11 6 8 11 29 24 6 7 5 3 3 3 2 2 1 1 2 1 13 3 2 2 3 2 1 1 4 4 4 1 2 1 3 7 7 3 3 7 5 4 3 1 2 2 3 0 2 1 4 7 4 4 4 4 5 9 5 4 9 7 27 25 21 8 5 5 3 4 3 4 6 3 6 25 34 18 6 2 1 1 1 3 4 2 1 13 12 2 0 1 2 7 8 1 1 1 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 1 1 3 1 1 1 4 2 2 2 5 8 6 22 16 14 6 1 1 1 1 3 3 1 3 3 7 3 8 18 29 7 8 6 6 10 100 54 8 3 3 4 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 s 1H | 76 75 m 2H | 73 73 t 1H J 77 | 73 72 ddt 1H J 11 21 77 | 46 45 m 1H | 41 41 q 2H J 66 | 37 37 d 2H J 64 | 30 29 dd 1H J 64 179 | 28 27 dd 1H J 64 178 | 22 21 s 2H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(Cl)C(CCl)CN1Cc1ccccc1 | ir: 1 3 2 1 1 2 3 2 1 1 0 1 4 15 6 16 2 6 4 6 3 7 9 4 1 6 7 8 4 0 3 18 25 6 5 8 22 29 25 31 17 12 3 1 7 5 5 2 5 1 1 1 1 3 2 2 0 0 0 0 0 0 2 1 1 0 1 4 3 11 3 1 3 3 1 3 4 5 2 1 0 1 2 4 5 1 2 9 15 10 10 3 2 3 3 3 3 6 10 3 1 13 5 4 3 1 4 2 7 2 1 2 1 3 6 8 7 8 12 16 10 3 5 5 2 2 0 1 2 1 4 5 16 16 11 10 6 1 2 2 1 8 21 14 4 9 11 1 100 36 6 4 5 2 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 0 3 4 3 1 4 8 6 9 4 7 21 25 51 29 20 44 4 3 3 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 5H | 47 46 dt 1H J 8 125 | 45 44 dt 1H J 10 125 | 44 44 d 1H J 29 | 38 38 ddd 2H J 15 44 121 | 36 35 m 2H | 27 26 dp 1H J 15 31 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)Oc1ccccc1C | ir: 4 3 3 4 5 3 2 2 2 2 1 4 3 1 1 1 1 1 1 2 2 1 1 1 1 2 4 16 17 1 1 2 2 1 1 2 1 0 1 3 5 39 78 26 4 6 11 6 2 2 3 2 1 1 1 1 1 1 1 3 4 3 2 2 1 1 1 3 3 5 6 18 3 0 2 5 4 2 1 2 1 1 2 3 6 2 1 2 2 4 24 22 2 2 2 1 1 1 2 2 3 2 2 3 15 7 3 2 1 2 2 2 3 3 5 14 8 7 1 4 5 13 31 9 2 2 2 2 3 3 6 7 5 5 3 5 30 22 4 8 16 91 34 6 34 72 7 3 8 15 4 1 1 3 2 3 1 2 2 3 2 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 2 4 5 4 4 2 8 5 1 12 20 24 11 17 100 15 15 12 3 2 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 ddd 1H J 31 58 82 | 72 71 m 2H | 71 70 m 1H | 27 26 q 2H J 78 | 22 21 s 3H | 12 12 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(C(=O)C=CC(=O)O)CCCCC1 | ir: 6 2 1 1 0 2 3 8 4 6 48 30 27 8 10 6 11 10 3 15 49 100 77 25 12 3 4 2 4 7 4 7 13 22 13 12 14 5 9 7 4 2 3 3 3 2 2 3 1 1 1 2 2 0 5 7 1 3 2 4 4 1 2 1 2 1 4 4 2 1 2 3 1 2 4 7 5 11 64 45 11 6 26 17 28 9 30 11 6 5 3 2 2 1 1 1 2 1 2 3 1 3 4 5 2 10 12 4 9 4 10 12 8 8 13 6 13 14 7 9 9 5 4 4 7 6 7 14 5 6 7 22 31 24 17 30 21 16 11 8 11 13 13 11 35 18 24 4 2 3 2 0 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 2 1 2 3 3 3 3 4 3 6 6 16 5 16 26 24 20 12 10 8 6 4 2 1 3 9 55 52 11 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 70 69 d 1H J 172 | 66 65 d 1H J 170 | 18 17 m 2H | 17 14 m 11H | 9 8 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1ccc(O)cc1 | ir: 3 5 4 4 5 5 7 6 10 9 6 4 7 7 11 7 7 11 8 9 40 64 9 10 4 8 7 7 7 7 3 3 4 5 4 4 9 10 3 2 4 8 5 4 15 7 8 12 23 6 3 3 4 2 14 2 2 6 3 5 6 2 2 2 2 3 3 3 4 2 5 5 1 8 4 5 9 7 18 43 48 27 6 4 6 7 15 15 12 12 4 4 3 2 2 2 2 3 1 2 6 3 2 2 2 6 10 5 6 7 7 3 3 2 5 5 4 3 9 18 4 11 10 6 7 7 5 5 4 4 3 3 3 4 2 4 2 3 2 2 4 11 15 9 13 8 3 3 7 6 5 2 5 8 3 2 2 2 4 3 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 1 1 2 2 2 1 2 3 4 2 2 2 2 2 3 4 5 6 6 36 12 8 7 6 3 0 56 31 34 100 15 4 5 3 2 2 3 4 11 37 16 3 3 4 3 3 12 3 3 2 1 1 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 98 d 1H J 70 | 80 79 s 1H | 75 74 m 1H | 72 72 m 3H | 70 70 dd 1H J 12 78 | 70 69 m 1H | 68 67 m 2H | 48 47 m 1H | 47 47 s 2H | 45 44 d 1H J 49 | 40 40 dt 1H J 64 75 | 32 32 m 1H | 31 30 dh 1H J 55 75 | 29 28 m 2H | 27 26 ddd 1H J 46 64 134 | 11 11 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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