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CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O | ir: 2 5 3 2 2 2 2 2 2 3 4 11 4 14 4 4 6 6 4 3 4 61 27 3 2 3 7 3 5 8 40 39 5 7 2 2 9 5 4 0 1 9 100 9 3 0 2 3 2 1 1 2 2 1 4 5 2 1 2 2 2 3 4 2 2 1 3 2 2 3 2 3 2 1 2 4 4 4 7 14 13 3 2 4 2 2 5 5 3 1 2 2 3 4 3 3 4 4 3 3 1 2 2 4 4 2 3 2 2 3 3 3 2 2 2 2 1 2 4 6 6 14 14 6 5 2 2 4 4 4 2 5 2 2 2 4 2 2 2 2 2 2 3 13 4 38 5 2 6 12 8 2 8 3 2 2 3 8 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 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 2 2 2 2 1 2 2 2 2 3 2 2 3 13 4 4 60 6 3 3 3 2 1 2 3 97 25 5 2 2 2 2 2 1 1 1 1 2 2 3 7 18 12 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 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; 1HNMR: 95 95 s 1H | 78 78 m 1H | 78 77 dd 1H J 7 84 | 77 76 dt 1H J 8 86 | 76 76 dd 1H J 14 23 | 76 75 ddd 1H J 15 70 87 | 74 74 ddd 1H J 11 68 82 | 72 72 ddd 1H J 10 15 84 | 67 67 d 1H J 82 | 43 42 dt 1H J 70 82 | 33 32 ddt 1H J 9 70 139 | 30 29 ddt 1H J 9 70 139 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1cc(OC2CCOCC2)c2c(Nc3cccc4c3OCO4)ncnc2c1 | ir: 1 1 1 1 1 1 1 1 1 1 2 2 2 3 1 1 1 2 1 1 1 1 2 1 2 6 2 3 6 6 3 4 2 4 4 2 4 1 4 4 2 2 2 2 1 1 2 3 9 2 5 3 2 16 3 2 1 0 1 2 1 2 2 3 4 5 3 6 9 2 2 2 2 1 2 1 2 1 4 6 4 3 10 9 6 1 1 1 1 1 3 3 1 1 1 3 1 1 5 5 0 1 1 1 1 2 3 1 1 2 2 1 4 3 2 4 5 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 7 1 1 2 2 1 1 2 1 1 8 5 1 1 1 0 1 1 1 1 1 2 2 7 12 3 2 1 5 17 2 2 1 74 0 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 9 14 2 1 2 2 2 2 100 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 20 6 7 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 s 1H | 86 85 s 1H | 85 85 s 1H | 74 73 dd 1H J 11 79 | 70 70 t 1H J 80 | 69 69 d 1H J 20 | 67 67 dd 1H J 12 80 | 64 64 d 1H J 22 | 59 59 s 2H | 48 47 p 1H J 50 | 38 37 ddd 2H J 37 63 112 | 37 36 ddd 2H J 37 63 112 | 22 21 dddd 2H J 37 50 64 141 | 20 19 dddd 2H J 37 51 64 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCN(Cc1cc2nc(Cl)nc(N3CCOCC3)c2s1)C(=O)OC(C)(C)C | ir: 10 11 11 11 11 13 11 12 13 11 13 14 16 12 11 11 14 12 10 11 11 12 12 11 10 11 10 10 11 11 11 11 10 10 11 11 12 10 19 19 12 12 11 13 11 12 11 12 11 13 14 13 13 11 11 10 11 11 12 10 11 14 11 11 11 11 10 11 11 10 10 11 11 15 11 12 11 11 11 13 11 11 11 10 10 11 12 11 11 11 11 11 13 11 12 11 13 11 12 14 15 12 11 11 11 12 10 12 15 11 10 11 12 12 11 11 12 12 16 16 14 16 12 18 13 11 11 13 13 11 11 12 11 11 10 12 11 10 10 14 18 10 10 15 33 13 9 15 14 0 100 41 6 15 13 63 10 13 11 8 10 12 11 9 10 12 10 9 10 12 10 9 10 11 10 9 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 10 10 10 11 11 10 11 11 11 11 11 11 12 10 11 11 11 11 11 13 18 12 11 12 11 11 11 11 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 72 72 d 1H J 9 | 46 45 d 2H J 7 | 42 41 q 2H J 66 | 39 38 m 4H | 37 36 m 4H | 34 33 t 2H J 64 | 24 24 t 2H J 90 | 19 18 tt 2H J 64 89 | 15 14 s 7H | 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. |
CC1=NC(C)(c2ccccc2)CCO1 | ir: 5 6 3 4 4 3 2 2 2 2 2 2 3 2 3 5 3 2 2 3 2 2 2 2 2 2 2 3 3 2 3 8 2 2 2 3 3 2 3 5 3 100 5 0 2 4 3 1 2 3 2 1 3 3 2 2 2 3 2 2 2 3 3 2 3 3 3 4 6 5 3 3 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 6 2 3 3 3 5 4 3 3 2 3 3 2 2 3 3 3 3 3 8 6 4 4 4 3 2 5 3 2 2 2 2 2 2 3 7 6 22 3 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 3 3 3 5 7 5 6 16 12 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 75 74 m 2H | 73 73 m 3H | 44 43 ddd 1H J 43 71 104 | 43 42 ddd 1H J 43 71 104 | 24 24 ddd 1H J 43 71 136 | 22 21 ddd 1H J 43 71 136 | 20 20 s 3H | 15 14 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N1CCC(c2cccc(C(F)(F)F)c2O)CC1 | ir: 35 28 4 9 18 13 13 12 7 7 7 8 11 5 3 4 8 5 6 14 10 4 6 9 5 2 6 3 3 6 1 3 4 3 3 7 7 1 17 30 16 10 5 5 4 6 7 21 21 21 7 5 3 1 5 6 3 2 5 4 8 5 2 4 3 2 3 7 5 5 8 7 4 4 9 10 5 2 3 10 25 28 18 12 18 7 18 14 35 88 40 20 16 22 13 7 7 13 59 27 19 5 11 5 7 5 10 8 5 5 8 9 4 7 9 24 37 18 7 11 3 12 4 7 4 3 5 2 5 12 7 10 6 8 34 26 16 8 15 50 27 9 14 8 2 1 3 1 13 19 3 2 1 1 1 1 1 1 6 2 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 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 2 1 1 1 1 1 1 2 2 1 1 2 3 2 1 3 2 1 1 2 2 1 1 2 3 2 3 5 5 0 4 5 4 2 3 7 8 5 12 39 38 5 3 4 7 5 100 67 15 6 2 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 74 dp 1H J 13 105 | 74 74 s 1H | 72 71 m 1H | 71 71 dd 1H J 78 106 | 29 28 m 4H | 27 26 ddd 2H J 49 77 119 | 21 20 m 2H | 19 18 m 2H | 11 11 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCCCN1CCC(CO)CC1 | ir: 5 3 1 2 3 2 2 2 3 11 2 2 2 2 3 7 1 1 1 4 12 1 1 1 1 0 0 1 3 4 0 1 1 1 0 1 1 0 1 2 1 8 2 6 2 1 1 3 2 0 1 2 2 0 1 5 3 0 2 3 1 0 5 8 4 1 10 13 8 3 3 3 5 3 11 4 2 2 5 32 100 8 4 2 8 16 89 39 20 17 13 7 5 4 5 7 6 5 3 8 17 13 13 5 3 4 5 4 5 14 8 6 2 3 3 2 6 9 13 5 6 13 34 10 14 4 9 6 6 4 4 3 1 1 1 1 4 3 3 2 1 1 1 5 84 3 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 2 3 3 4 2 4 5 2 3 5 7 4 5 7 14 35 22 3 2 2 1 1 1 3 3 11 37 5 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 41 41 t 2H J 68 | 35 35 dd 2H J 48 57 | 29 28 ddd 2H J 58 84 120 | 28 27 m 4H | 25 24 t 1H J 57 | 21 20 s 2H | 19 18 m 4H | 18 17 m 1H | 17 16 ddt 2H J 58 84 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H](N)CCSC(F)(F)F | ir: 1 5 0 3 1 2 1 2 2 2 1 3 2 4 6 2 2 2 2 1 2 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 3 4 3 2 2 2 1 2 3 2 2 2 3 4 3 3 3 9 9 4 3 3 6 8 15 11 11 28 4 4 17 10 4 4 1 4 14 16 28 12 11 3 3 5 21 33 9 2 4 2 2 2 3 2 2 14 9 69 29 11 2 2 2 7 6 4 2 1 1 1 2 2 2 2 2 1 3 3 3 5 2 4 8 8 12 8 5 5 5 2 1 3 6 22 13 17 16 6 4 1 2 2 1 1 8 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 1 1 1 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 2 2 2 3 2 4 2 3 2 3 2 1 2 5 5 2 1 2 2 1 1 2 1 1 1 2 1 0 2 4 9 14 12 10 16 9 4 4 7 100 76 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 1 1 1 1 1 1 1 1; 1HNMR: 52 52 d 2H J 61 | 41 40 tt 1H J 40 62 | 37 37 s 2H | 30 29 dtq 1H J 22 87 132 | 29 28 dtdd 1H J 22 46 88 110 | 23 22 dtd 1H J 40 87 137 | 20 19 dtd 1H J 40 88 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN)c1 | ir: 0 3 5 2 2 2 16 3 1 3 6 3 0 2 4 2 2 2 15 4 1 6 4 2 8 3 4 3 30 4 3 2 1 3 5 8 2 12 5 2 3 3 2 1 1 3 3 1 7 17 7 2 11 31 84 19 7 5 3 14 31 49 4 15 6 4 7 7 14 18 34 25 12 10 12 10 3 4 4 1 34 4 2 2 2 5 5 9 9 5 8 56 9 5 5 5 8 7 24 6 11 7 7 4 4 3 3 2 4 3 3 9 22 35 8 8 6 9 7 14 13 33 7 10 20 44 28 14 20 9 3 10 6 38 57 9 10 3 3 8 8 3 9 33 100 13 3 3 8 16 12 9 3 3 1 3 2 0 1 3 1 0 1 4 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 3 3 3 1 3 2 2 6 5 4 2 2 3 3 8 9 18 19 32 51 25 22 4 4 3 3 2 1 2 3 3 6 6 14 24 31 24 17 6 6 6 9 4 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 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 77 77 dp 1H J 9 18 | 77 76 m 1H | 74 74 dt 1H J 8 25 | 72 72 m 2H | 69 69 d 1H J 83 | 42 41 q 2H J 66 | 40 40 td 2H J 8 63 | 39 39 s 2H | 36 36 d 2H J 9 | 16 15 t 2H J 64 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)CBr)C[C@H]2CS1)c1ccccc1 | ir: 4 8 7 5 4 3 3 5 4 11 12 8 3 5 7 13 1 5 9 3 4 3 19 5 3 3 6 8 11 2 4 8 4 13 99 29 78 26 13 17 10 7 8 5 5 5 4 3 3 16 2 2 5 2 11 4 2 2 7 1 1 4 5 1 6 2 2 22 12 3 10 6 1 1 2 16 3 12 8 3 1 1 1 1 1 1 1 1 2 1 1 5 2 7 2 1 2 3 1 2 2 6 2 5 5 6 3 5 5 4 6 6 6 13 3 3 1 3 3 2 3 10 5 4 5 11 8 4 4 3 3 1 5 15 21 75 4 2 1 2 4 3 22 37 19 7 11 10 8 22 100 28 11 9 28 4 4 0 1 2 1 15 6 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 3 5 7 8 3 2 2 2 8 6 6 19 21 30 52 25 5 3 1 1 2 2 1 2 2 1 1 1 2 1 1 1 3 1 8 3 3 1 59 42 8 4 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 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; 1HNMR: 96 95 s 1H | 79 78 m 2H | 76 75 m 3H | 73 72 dt 1H J 44 73 | 70 69 m 2H | 46 45 dt 1H J 27 53 | 45 44 d 1H J 108 | 43 42 d 1H J 108 | 41 40 d 1H J 134 | 40 39 d 1H J 134 | 34 33 dd 1H J 33 132 | 32 31 dd 1H J 60 132 | 24 24 ddd 1H J 27 53 137 | 23 21 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)SCCC(=O)N1Cc2ccccc2CC1C(=O)O | ir: 4 2 2 4 2 6 3 7 6 5 5 7 20 35 9 18 12 14 16 32 35 31 17 15 4 6 7 5 4 6 5 3 3 3 4 4 3 1 2 3 5 17 14 2 3 2 1 2 1 1 4 2 4 2 4 11 14 7 5 5 3 3 3 2 2 2 5 4 3 3 3 2 5 2 5 4 2 16 59 14 8 3 4 6 9 5 8 8 9 14 10 5 3 4 9 9 6 1 2 9 2 1 3 2 5 8 11 6 2 5 12 3 0 3 3 6 4 6 8 5 12 21 9 4 6 3 2 2 3 6 4 9 5 3 12 35 21 33 13 8 6 9 7 23 5 7 7 100 13 22 2 1 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 3 1 2 2 2 4 8 5 5 4 6 5 6 8 7 21 20 17 53 27 3 2 3 2 1 1 2 9 16 1 1 1 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 71 m 3H | 71 70 m 1H | 48 47 dd 1H J 8 139 | 46 45 m 2H | 33 32 ddd 1H J 9 73 143 | 31 31 t 2H J 67 | 30 29 ddd 1H J 9 73 143 | 27 25 m 2H | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cc(OC(F)(F)F)cc2cc(CCOC3CCCCO3)oc12 | ir: 0 3 2 1 3 3 3 2 3 1 2 2 1 1 1 1 0 3 3 1 0 1 1 2 1 1 1 2 2 2 1 1 1 1 3 11 8 4 2 2 1 2 2 2 5 1 2 2 1 1 1 2 1 1 1 0 1 2 1 1 2 2 6 2 1 1 2 3 6 3 4 2 1 2 4 8 3 2 13 2 1 1 1 0 0 1 0 1 0 1 2 2 5 3 1 2 3 2 11 100 10 22 6 5 3 8 5 1 2 4 6 9 6 5 15 4 4 1 2 2 2 1 2 2 3 2 2 2 3 3 3 2 2 0 0 1 20 5 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 9 10 1 1 0 0 1 1 0 1 3 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 2 1 1 2 2 1 3 4 2 1 1 4 4 5 13 3 3 10 24 9 5 5 3 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 79 78 d 1H J 23 | 73 73 t 1H J 22 | 67 66 dt 1H J 9 19 | 47 47 t 1H J 34 | 39 38 dt 1H J 61 124 | 38 37 m 2H | 36 35 m 1H | 30 29 qd 2H J 9 62 | 18 16 m 2H | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H](C)[C@H](c1cccc(OCc2ccccc2)c1)C1CC1 | ir: 2 3 4 3 2 2 2 7 4 6 6 2 2 2 1 1 3 1 1 1 1 1 1 4 2 1 1 2 2 8 17 11 7 3 1 2 4 3 17 42 68 10 12 10 5 8 9 5 21 3 1 0 1 1 1 1 1 1 1 1 2 1 2 2 6 4 7 18 23 11 5 5 4 3 2 11 3 5 3 3 3 5 9 1 1 1 2 1 20 10 4 3 4 2 1 2 5 10 19 3 2 1 2 2 1 3 3 3 2 1 1 1 2 1 2 9 2 2 3 2 3 2 2 2 3 2 1 3 3 3 3 7 8 3 9 14 4 2 3 4 9 16 12 12 13 6 5 5 2 7 4 4 15 3 4 20 2 2 1 1 1 5 7 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 2 1 1 1 1 1 1 2 2 4 3 7 6 7 16 10 16 100 38 12 5 10 5 1 1 2 1 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 73 73 m 1H | 73 72 dd 1H J 79 85 | 71 70 dq 1H J 11 86 | 69 69 dt 1H J 11 79 | 67 67 q 1H J 9 | 51 50 t 2H J 9 | 37 37 s 2H | 32 31 m 1H | 29 28 p 1H J 77 | 14 13 m 3H | 12 11 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCCC1(CC1CC1)C(=O)O | ir: 2 1 1 2 1 1 3 3 3 4 13 14 10 3 5 12 34 22 13 22 44 41 20 3 1 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 6 5 4 0 1 1 2 1 1 1 0 0 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 9 5 40 38 3 20 16 5 2 6 9 5 3 1 1 0 1 2 2 1 6 2 4 1 1 1 1 1 3 2 3 1 1 5 7 1 1 2 3 4 6 6 6 4 4 5 21 11 5 5 3 2 3 9 10 7 11 9 3 2 0 0 1 1 1 1 1 1 1 8 16 3 1 1 2 7 27 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 2 1 1 2 2 2 2 1 1 4 5 3 8 28 6 3 3 2 3 6 3 2 1 2 2 47 100 14 0 1 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 37 36 m 1H | 36 35 m 1H | 24 23 ddd 1H J 49 67 126 | 20 18 m 5H | 18 17 dd 1H J 60 126 | 15 14 s 8H | 15 14 dt 1H J 61 122 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C(=O)N(C)OC)c1F | ir: 7 5 2 5 7 4 2 5 8 5 3 7 6 4 2 6 9 7 3 5 7 5 7 8 12 5 7 6 6 3 3 4 4 7 29 27 9 7 99 100 14 3 5 8 9 9 13 30 19 12 11 9 5 0 4 7 4 0 6 8 5 5 11 9 4 2 6 8 5 2 5 8 5 3 8 15 8 4 5 6 3 3 5 5 2 2 5 5 2 2 5 5 4 3 8 6 1 3 6 5 3 7 12 5 1 3 6 4 1 5 7 5 1 4 7 3 1 6 9 4 6 8 62 27 7 8 8 6 3 6 36 28 8 7 12 7 4 7 6 5 11 13 8 5 4 8 4 3 4 24 33 17 6 6 5 2 11 12 12 6 4 5 4 2 3 5 3 1 3 5 3 1 3 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 3 4 5 4 3 4 6 5 3 4 7 6 5 8 10 14 15 34 55 42 11 10 6 4 3 5 6 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2; 1HNMR: 76 76 ddd 1H J 16 40 93 | 72 72 t 1H J 93 | 70 70 ddd 1H J 17 37 91 | 39 39 s 3H | 36 35 s 3H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1nccs1)N1CCC(C2CNC2)CC1 | ir: 2 4 2 2 2 3 3 6 2 2 2 2 2 2 2 2 2 2 5 2 2 2 2 2 3 5 2 2 5 2 2 3 5 3 3 4 13 48 4 2 2 2 3 2 2 4 2 2 3 3 3 2 2 3 4 10 3 4 7 11 8 1 3 4 9 4 4 11 7 3 10 11 4 7 3 4 2 2 2 2 2 3 3 2 3 9 4 3 5 4 3 4 8 6 7 5 3 5 7 7 15 4 5 3 0 46 4 15 10 13 4 8 3 4 2 3 3 7 5 4 5 2 4 5 5 2 3 5 5 36 21 10 3 11 7 3 3 2 2 2 2 2 2 3 5 19 2 2 2 2 2 2 2 2 2 2 2 1 2 2 4 64 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 7 7 5 16 13 9 6 6 9 8 21 15 29 100 8 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 16 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 79 d 1H J 46 | 78 77 d 1H J 48 | 39 38 ddd 2H J 59 86 121 | 35 35 ddd 2H J 59 86 121 | 30 29 ddd 2H J 33 43 114 | 27 27 ddd 2H J 33 43 112 | 22 21 p 1H J 43 | 20 18 m 3H | 18 17 dp 1H J 45 71 | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccc(-c2nc3ccccc3[nH]2)cc1 | ir: 8 10 18 44 33 7 3 4 5 4 2 4 16 12 3 3 4 4 3 3 4 4 7 3 27 18 6 10 5 2 3 3 4 4 19 14 8 2 2 5 5 14 32 40 3 5 3 3 3 2 3 5 4 4 15 12 13 4 3 4 2 1 2 3 4 2 2 4 3 2 13 4 3 3 6 4 5 3 3 3 2 2 3 3 2 2 3 3 7 5 3 3 2 2 3 5 12 9 2 3 2 2 3 7 5 17 32 14 3 3 3 2 2 2 3 3 2 3 3 3 2 4 6 7 14 10 5 2 2 2 4 2 3 3 7 42 53 9 4 4 11 16 6 41 52 15 5 1 2 3 5 75 12 32 29 2 2 3 3 1 2 5 4 0 18 17 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 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 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 4 4 4 6 32 56 36 5 6 5 4 3 3 3 2 3 3 3 2 2 4 5 4 3 5 10 8 8 14 54 100 24 20 20 5 3 4 4 3 3 4 5 3 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 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 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 79 79 m 2H | 77 76 m 2H | 73 72 m 2H | 68 67 m 2H | 41 40 q 1H J 48 | 28 28 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1 | ir: 8 4 3 3 4 6 9 4 2 3 6 10 20 8 5 7 13 18 17 42 30 16 18 27 12 20 15 6 11 20 22 16 15 39 37 17 10 9 8 15 3 8 6 11 78 19 35 11 9 3 8 3 4 13 12 15 8 5 8 12 4 4 6 7 4 3 3 3 4 7 7 1 3 3 2 2 5 4 2 4 26 14 5 22 5 4 2 2 3 2 3 4 10 6 9 38 10 4 8 11 25 11 11 10 11 3 5 6 6 3 3 3 8 6 7 8 7 11 4 4 6 15 0 9 12 13 7 12 6 10 6 10 11 6 5 8 8 7 3 10 9 2 1 7 10 19 36 94 100 40 22 2 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 6 7 7 5 6 3 6 3 4 6 20 25 14 5 63 8 6 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 3 2 4 5 8 19 51 38 15 3 3 3 3 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 89 89 s 1H | 71 70 m 3H | 43 43 s 2H | 36 35 m 4H | 34 34 s 2H | 29 28 ddd 4H J 8 37 57 | 22 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCC[C@H](c1ccccc1)N1c2ccccc2N(C(C)C)S1(=O)=O | ir: 0 1 0 2 2 5 1 1 2 2 1 8 5 3 6 3 2 5 2 2 1 2 2 0 1 0 1 3 2 0 0 1 3 1 1 2 1 1 1 1 3 9 7 100 10 2 5 8 3 1 1 2 5 3 1 0 1 0 1 1 1 3 2 0 1 1 17 4 6 7 2 1 3 10 3 4 6 7 8 8 2 3 3 1 1 1 3 12 11 7 1 8 28 1 1 2 1 1 1 3 3 2 1 10 1 1 2 2 1 1 6 16 33 2 1 3 2 6 2 5 1 3 1 1 4 1 3 1 2 1 8 17 2 2 3 4 3 3 3 3 1 0 4 9 3 12 2 3 1 0 2 10 3 1 1 4 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 0 1 1 2 2 1 5 8 14 13 12 7 10 1 3 1 2 1 1 1 0 0 1 1 1 0 2 5 18 34 3 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 1H | 75 74 m 3H | 74 72 m 3H | 73 73 s 3H | 52 51 m 1H | 46 45 hept 1H J 81 | 30 29 dq 1H J 52 134 | 29 28 dq 1H J 53 135 | 26 25 m 1H | 25 24 d 3H J 47 | 22 21 ddt 1H J 54 84 126 | 20 19 ddt 1H J 54 84 126 | 14 13 dd 6H J 32 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCCC(CCC(=O)O)C1 | ir: 1 1 1 1 2 4 3 7 4 5 5 8 24 19 14 7 8 7 23 26 22 56 60 28 14 5 4 2 2 1 1 1 3 2 1 1 2 1 1 3 4 3 3 2 2 1 3 2 1 1 2 2 2 2 3 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 2 2 6 5 12 22 18 23 11 11 10 4 10 10 9 4 4 1 1 2 2 2 2 3 3 2 4 2 3 3 2 3 2 3 3 6 7 6 7 6 6 4 4 1 3 4 4 6 14 7 4 4 3 5 2 2 4 5 3 1 2 1 1 3 1 3 1 2 4 4 14 28 35 17 6 1 2 2 1 1 1 0 1 1 1 1 1 1 1 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 0 0 0 1 1 0 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 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 1 2 3 5 2 4 3 4 3 2 4 6 8 14 5 0 1 2 2 1 2 5 0 1 100 47 24 7 1 0 3 3 0 0 1 1 0 0 1 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 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 24 23 dt 1H J 89 154 | 23 22 dt 1H J 89 155 | 18 17 dtd 1H J 67 89 132 | 16 11 m 11H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1c(-c2ccccc2)c2cc(CBr)c(Cl)cc2oc1=O | ir: 7 6 7 4 5 9 18 6 6 5 13 20 7 14 11 10 7 8 7 10 13 51 22 12 6 8 5 4 3 3 5 5 5 17 8 3 2 10 10 12 11 5 46 17 6 7 5 7 12 31 19 5 4 3 3 5 2 3 2 1 2 3 2 1 2 4 20 20 51 17 4 5 2 4 3 15 6 27 100 5 7 7 11 14 6 4 5 8 3 4 3 3 5 14 7 2 9 12 2 4 7 8 7 4 4 2 0 1 3 2 0 2 3 3 2 6 22 17 6 19 5 8 6 5 5 4 2 4 8 10 14 48 10 9 35 24 4 6 9 8 8 35 31 24 40 11 12 4 6 7 4 11 38 35 44 5 3 1 2 2 2 5 1 4 2 1 1 2 1 0 1 2 2 0 2 3 1 1 2 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 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 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 8 12 5 4 3 5 6 7 11 11 13 11 80 43 26 6 3 5 2 3 2 24 44 8 1 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 1 1 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 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 76 74 m 6H | 74 74 m 1H | 73 73 s 1H | 46 45 d 2H J 10 | 36 36 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCC(C(=O)c2ccc(Br)cc2)CC1 | ir: 9 6 1 7 10 8 1 9 10 15 4 8 8 4 4 11 7 3 3 10 9 7 13 29 38 23 16 33 39 3 3 8 8 3 10 22 15 12 9 9 6 2 4 10 6 3 6 12 6 0 4 8 7 0 16 14 17 2 9 8 5 0 4 8 3 0 6 9 5 16 8 14 4 1 5 8 2 1 7 6 2 2 5 8 5 2 10 8 2 2 7 5 1 2 7 6 9 7 7 5 2 5 8 9 6 8 11 9 7 33 23 17 35 27 19 10 5 10 11 9 6 9 13 11 7 24 18 7 11 5 11 5 11 58 24 6 7 12 9 7 12 32 27 13 11 10 22 100 71 41 22 6 5 6 5 2 3 6 4 1 3 7 4 1 3 6 4 0 3 6 3 0 3 6 3 0 4 6 3 1 4 6 3 1 4 6 2 1 4 6 2 1 4 5 2 2 5 5 2 2 5 5 2 2 5 5 1 2 5 4 1 2 5 4 1 3 6 4 1 3 6 4 1 3 6 3 0 3 6 3 0 3 6 3 1 4 6 3 1 4 6 3 1 4 5 2 1 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 6 5 3 5 7 6 4 5 11 8 4 5 7 6 4 7 15 20 15 47 35 37 8 14 10 6 3 4 6 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 5 4 1 3 5 4 1 3 5 4 1 3 5 3 1 3 6 3 1 3 5 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1; 1HNMR: 79 78 m 2H | 78 77 m 2H | 38 37 ddd 2H J 56 82 123 | 36 35 ddd 2H J 57 82 123 | 32 31 p 1H J 58 | 22 21 ddt 2H J 57 82 126 | 21 21 s 2H | 20 19 ddt 2H J 56 82 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c(Cc2ccccc2)no1 | ir: 2 2 3 2 1 2 3 2 2 4 3 2 2 2 12 8 2 2 2 2 1 2 6 4 5 8 6 27 3 6 3 3 11 8 3 2 2 4 3 3 7 64 7 5 34 45 19 18 6 4 5 10 3 6 2 2 4 5 2 2 2 3 2 2 2 2 2 1 3 7 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 3 4 12 3 5 2 2 3 2 1 2 3 3 1 2 3 2 1 2 5 3 33 3 3 2 1 2 3 2 0 9 6 54 14 5 1 2 3 2 3 3 2 2 2 2 2 7 8 4 3 28 2 2 2 2 3 4 16 7 6 9 24 27 6 4 3 6 3 2 2 5 6 81 100 1 2 13 8 0 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 3 2 2 2 5 8 5 8 11 7 54 9 6 3 2 2 3 2 2 4 3 2 2 2 2 2 2 3 5 3 45 30 7 12 6 78 6 5 2 3 2 3 5 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 89 89 s 1H | 73 72 m 5H | 36 35 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](CN1CCCc2cc(Br)ccc21)NS(=O)(=O)c1c(C)cc(C)cc1C | ir: 3 3 6 9 4 8 4 3 3 4 7 5 12 6 3 8 6 2 2 5 3 2 2 6 3 3 2 6 2 2 2 3 2 2 3 4 5 4 4 3 4 16 14 22 7 6 3 5 9 3 3 4 5 7 46 34 10 2 5 4 3 4 9 5 7 50 13 7 6 4 22 11 7 6 17 3 3 5 7 7 5 25 14 5 3 61 10 2 7 5 1 4 3 3 5 5 22 8 3 4 4 4 9 12 10 26 17 4 5 8 5 6 9 4 5 8 7 14 8 10 5 4 3 3 9 10 8 4 4 9 4 7 3 3 3 3 3 4 2 4 2 2 2 3 5 15 6 4 2 2 5 6 6 6 3 2 7 3 2 1 5 9 19 5 2 1 2 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 3 2 3 3 3 4 3 3 3 3 4 7 13 12 9 10 13 20 10 4 3 4 3 2 2 3 3 2 1 3 3 1 1 3 4 1 0 100 42 5 5 1 1 3 3 1 1 3 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 73 72 dd 1H J 23 91 | 70 70 dt 1H J 9 20 | 70 70 s 2H | 66 65 d 1H J 90 | 53 53 d 1H J 109 | 36 36 dd 1H J 60 111 | 36 34 ddtdd 1H J 15 46 61 76 108 | 34 33 m 3H | 28 27 m 2H | 25 25 s 6H | 23 23 s 3H | 20 19 tt 2H J 55 73 | 17 16 dp 1H J 66 120 | 15 14 dp 1H J 66 119 | 9 9 td 3H J 15 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)Cc1ccco1 | ir: 6 1 1 3 10 9 3 4 3 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 1 1 1 1 1 5 35 56 6 0 1 2 1 1 1 6 11 1 1 1 1 2 5 5 3 4 1 1 1 3 3 3 4 100 36 36 52 49 40 5 2 1 2 2 3 1 2 4 6 3 1 1 5 2 1 2 42 43 1 3 15 5 7 3 1 2 3 6 4 2 2 5 5 1 2 1 0 1 1 1 1 1 1 1 1 1 2 3 4 3 22 32 2 2 2 1 2 10 1 6 7 1 2 4 2 1 1 1 2 3 35 12 0 2 2 3 2 3 8 9 4 12 19 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 6 4 0 2 16 21 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 t 1H J 16 | 63 63 ddt 1H J 9 17 51 | 62 62 dd 1H J 16 52 | 41 41 d 2H J 7 | 28 27 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2CC3CCC2CC3=O)cc1 | ir: 1 1 1 3 3 2 0 1 3 5 4 2 2 2 3 2 3 2 1 1 1 1 0 10 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 5 1 1 1 4 3 1 1 1 1 1 2 2 6 18 45 8 0 5 4 2 1 2 5 2 1 1 1 1 2 4 7 3 2 5 1 0 1 1 1 0 0 1 1 0 0 4 1 1 1 3 3 1 4 2 3 2 3 4 3 1 1 1 1 2 4 9 3 4 1 2 2 1 1 2 4 2 5 5 9 2 2 2 1 4 3 3 2 1 2 1 1 1 1 1 1 0 1 1 1 0 2 1 1 2 44 8 2 2 14 6 11 6 7 2 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 5 4 1 2 2 4 3 3 3 14 4 9 100 17 4 3 1 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 69 68 m 4H | 41 40 dd 1H J 37 116 | 40 39 m 1H | 39 38 dd 1H J 37 116 | 38 38 s 3H | 29 28 m 2H | 26 25 dd 1H J 60 148 | 21 20 m 2H | 19 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(COc2ncc(F)c(N=CN3CCCC3)n2)cc1 | ir: 0 2 4 3 0 6 4 2 1 8 7 5 2 3 5 2 1 3 5 4 2 3 3 2 1 3 4 4 51 11 6 2 2 6 7 2 1 5 4 2 5 7 5 1 2 5 5 1 5 7 7 24 21 22 9 0 10 27 34 100 15 13 5 10 7 18 17 7 8 7 3 1 3 3 2 2 3 4 2 1 3 3 3 2 4 7 5 3 5 4 8 7 6 5 3 10 11 27 36 5 6 5 3 17 10 7 33 37 12 11 9 17 13 7 2 4 5 3 3 4 5 4 2 7 11 8 6 5 4 6 29 54 5 3 2 3 3 2 2 3 3 3 4 6 15 10 99 26 10 2 4 6 11 3 3 5 36 11 12 57 8 6 4 4 2 2 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 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 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 3 2 3 5 3 1 3 6 3 6 5 19 15 35 12 5 3 2 4 4 3 2 2 4 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 85 85 d 1H J 141 | 79 78 p 1H J 9 | 75 74 ddt 2H J 9 35 79 | 73 72 m 2H | 55 54 d 2H J 11 | 35 35 qd 4H J 11 24 | 20 19 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2)n1 | ir: 2 3 4 3 3 5 5 2 3 4 4 3 6 8 3 10 4 5 1 5 5 3 3 3 3 3 4 4 4 3 5 5 17 4 5 11 3 2 5 4 10 3 1 2 4 2 3 2 1 2 1 1 2 1 2 2 2 4 7 38 18 7 5 2 2 2 2 3 3 4 4 2 1 3 4 2 1 5 3 2 1 1 1 1 1 1 1 1 2 3 1 1 0 1 2 1 1 2 2 1 1 1 1 1 0 1 1 1 1 1 2 4 2 1 2 1 1 2 3 2 3 7 4 1 2 2 1 1 3 3 2 1 2 2 3 7 2 3 2 3 3 5 9 9 42 34 11 17 19 11 8 8 7 3 2 5 5 1 5 7 1 1 1 1 1 9 7 0 1 1 1 0 0 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 0 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 0 0 0 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 2 1 3 6 22 14 4 3 2 4 2 1 1 1 1 1 1 1 1 1 3 7 16 21 5 4 3 2 1 1 2 1 1 2 6 100 27 1 0 2 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 0 0 0 0 0 0 0 0 0 0 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 68 | 79 78 d 1H J 70 | 74 72 m 5H | 72 71 dtd 2H J 8 16 58 | 71 71 s 2H | 70 69 d 1H J 51 | 65 64 s 2H | 54 53 q 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1cc(C)cc(O)c1C | ir: 4 6 6 5 5 5 4 5 5 4 5 5 8 6 6 13 18 6 5 5 5 5 7 5 6 7 5 7 7 7 5 4 4 4 4 12 4 4 5 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 5 6 6 14 3 14 14 6 7 8 6 9 8 6 6 38 13 22 19 52 7 8 6 5 5 19 100 7 6 5 5 5 51 8 5 4 5 5 5 22 8 10 10 20 7 7 4 5 4 5 5 5 5 5 5 5 5 6 7 4 5 5 6 6 5 7 10 51 17 15 7 6 6 4 4 4 5 4 4 4 4 4 5 8 10 6 16 98 22 7 6 51 5 5 5 4 4 4 7 7 5 5 5 6 43 6 4 4 5 4 4 5 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 5 5 4 5 4 5 6 6 7 5 5 11 6 5 5 7 7 6 8 9 8 7 9 17 12 15 16 13 8 3 5 12 3 79 33 0 6 8 3 2 5 6 3 3 5 5 4 3 5 5 4 3 5 4 4 4 7 5 3 4 5 5 4 4 5 4 4 4 5 5 4 4 5 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 4 4 4 4 4 4 4 4 4 4; 1HNMR: 75 74 s 1H | 67 66 d 1H J 20 | 64 64 d 1H J 26 | 27 27 s 3H | 23 23 s 3H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCC(CC(=O)Nc2ccc(-c3cccc(F)c3)cc2)CC1 | ir: 2 2 4 3 2 2 2 10 2 3 2 2 3 3 4 2 5 6 4 7 4 15 3 3 8 6 5 6 7 9 7 1 2 5 4 5 4 3 3 5 3 2 1 2 2 11 29 67 15 3 4 1 7 2 6 4 35 20 5 5 2 1 1 2 1 2 5 7 6 28 13 8 7 1 2 2 3 6 3 2 2 2 1 1 0 3 2 5 1 4 7 1 2 1 1 3 3 1 1 2 2 3 8 4 38 13 4 5 7 3 4 2 1 1 3 2 3 5 6 3 4 5 7 6 3 5 4 3 1 3 2 1 2 6 4 4 1 3 4 4 10 5 14 32 11 28 36 86 24 38 25 23 8 17 14 11 2 2 2 1 5 1 2 3 27 1 1 1 1 0 0 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 2 3 5 2 1 2 3 4 6 3 16 24 7 20 100 84 10 7 5 8 5 4 1 2 2 2 0 1 1 1 1 1 2 2 4 13 21 25 35 11 12 6 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 76 76 m 2H | 75 75 m 2H | 75 74 ddd 1H J 12 21 81 | 74 73 td 1H J 49 79 | 72 71 dt 1H J 22 122 | 71 70 dddd 1H J 12 22 77 99 | 37 35 m 4H | 25 24 m 2H | 21 21 s 3H | 21 19 m 3H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C=Cc1cccc(C(=O)c2ccccc2)c1 | ir: 3 5 17 12 6 15 2 3 5 3 1 2 3 2 3 2 1 1 3 1 4 2 4 1 1 1 1 3 2 2 11 12 23 11 18 100 83 10 5 3 2 4 5 2 4 3 3 19 11 4 3 3 2 2 1 1 1 0 1 2 1 1 1 1 1 0 3 66 8 8 11 8 2 3 1 1 5 11 6 6 4 16 13 6 2 1 5 1 1 1 1 1 0 2 4 3 1 1 3 4 5 5 5 1 2 3 4 3 9 3 5 15 25 4 2 3 14 37 13 5 6 6 10 14 14 18 7 26 5 37 13 3 2 4 30 8 2 5 33 32 40 18 20 22 88 64 33 9 5 0 1 4 5 12 6 7 6 0 1 1 8 1 1 1 2 0 4 10 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 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 2 2 0 2 4 3 1 2 6 11 4 15 54 34 90 37 25 5 6 3 0 2 3 1 1 2 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 0 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 t 1H J 22 | 79 77 m 4H | 77 75 m 5H | 64 63 d 1H J 161 | 38 37 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCn1cccc1-c1ccccc1 | ir: 1 3 2 4 6 5 4 3 3 3 2 2 1 2 6 4 1 3 1 1 1 1 1 2 2 2 2 3 4 3 6 11 10 6 5 3 3 4 6 13 21 35 42 63 60 33 9 0 3 5 4 19 7 12 22 17 11 16 13 7 4 3 4 1 4 7 5 4 8 15 18 26 45 100 20 10 9 11 5 7 72 85 3 1 5 6 4 2 4 3 2 2 4 9 5 4 3 2 0 1 3 2 1 2 4 2 0 1 3 3 1 3 3 3 2 3 4 4 4 4 6 10 13 6 6 7 3 10 14 13 15 36 39 50 69 29 12 5 5 5 5 7 8 31 16 3 2 4 4 4 7 6 12 3 2 3 2 0 1 2 2 1 1 2 1 0 2 3 1 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 2 4 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 2 1 2 1 0 1 2 2 1 1 2 2 0 1 3 2 2 2 3 2 1 2 4 4 4 5 15 29 46 42 48 29 20 23 3 3 9 6 10 14 30 39 27 49 35 11 19 16 11 10 57 67 67 7 5 2 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 74 m 2H | 74 73 m 3H | 69 68 ddt 1H J 9 17 48 | 68 67 dd 1H J 16 68 | 63 62 dd 1H J 47 67 | 41 40 td 2H J 8 29 | 30 29 tt 2H J 29 61 | 15 15 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc(-n2ccnc2SCc2ccccc2N(C)C)nc1 | ir: 5 3 3 2 1 1 3 2 3 2 5 1 1 4 3 3 2 2 1 1 1 2 3 1 1 2 1 0 0 1 1 2 1 1 1 0 2 1 1 4 10 19 14 6 13 3 3 2 2 1 1 0 1 2 2 1 3 10 4 1 1 1 1 0 2 3 2 9 8 5 2 3 3 2 3 3 1 2 1 2 2 2 3 7 8 10 21 26 11 41 11 4 8 2 2 1 2 2 2 2 2 3 19 13 2 2 3 6 4 18 10 2 3 2 8 6 7 4 6 5 4 2 2 3 6 6 9 4 5 6 3 6 6 4 1 3 4 17 9 2 1 2 6 13 11 7 3 4 6 7 5 2 1 1 1 1 1 0 1 2 1 0 0 1 39 6 1 1 5 6 1 1 1 0 1 3 3 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 3 7 1 2 3 2 1 4 8 6 1 5 2 11 13 27 16 12 100 40 42 9 3 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 5 10 13 4 2 3 2 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 95 94 s 1H | 86 86 d 1H J 19 | 85 84 dd 1H J 20 79 | 79 78 d 1H J 79 | 78 77 d 1H J 44 | 75 74 d 1H J 44 | 72 71 m 2H | 70 70 td 1H J 15 76 | 67 67 dd 1H J 14 73 | 44 44 d 2H J 9 | 29 28 s 5H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(=O)c1ccccc1)NC1CCCc2ccccc21 | ir: 1 1 2 1 1 2 1 2 1 1 1 1 1 3 3 2 1 1 2 2 4 9 5 2 1 2 1 2 3 2 2 2 2 6 5 11 5 2 1 7 3 1 46 22 2 5 2 0 3 2 2 1 4 4 31 21 10 4 3 1 2 2 1 1 2 1 1 1 2 3 1 1 2 2 1 2 3 2 1 1 2 2 1 1 2 1 1 1 28 2 1 1 1 1 1 1 1 1 1 2 2 3 2 1 2 1 1 1 1 1 1 5 3 3 1 1 1 1 3 1 2 1 1 2 2 2 1 1 1 1 1 1 3 2 9 1 3 3 2 1 6 14 26 4 9 5 4 2 4 12 8 21 100 7 9 5 2 0 1 4 2 4 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 4 5 21 12 16 4 3 2 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 3 2 5 14 17 30 14 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 94 94 s 1H | 79 78 m 2H | 76 75 m 3H | 73 72 m 3H | 71 71 m 2H | 48 48 m 1H | 29 27 m 2H | 21 20 m 1H | 20 19 m 1H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=C(C)NC(CCl)=C(C(=O)OCC)C1c1ccccc1Cl | ir: 2 22 22 12 56 34 78 39 14 8 51 12 5 8 10 9 2 4 5 9 5 27 17 4 2 3 0 1 3 5 2 5 24 5 1 4 2 1 13 0 4 12 32 14 3 6 24 6 3 2 15 6 15 3 4 2 3 1 1 1 1 3 3 1 1 1 2 3 4 14 3 4 7 3 9 14 7 7 19 7 3 4 2 2 4 2 2 10 8 3 3 11 17 3 2 2 1 1 1 1 3 3 1 1 2 1 3 13 8 23 32 17 4 13 9 8 5 9 10 21 8 11 5 4 1 4 4 4 8 11 4 15 7 4 3 4 52 5 4 2 11 10 4 2 2 2 1 4 58 4 8 4 1 9 44 100 57 23 11 4 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 3 3 2 2 3 5 5 5 7 4 3 3 46 23 20 8 32 12 9 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 3 1 4 15 9 4 32 55 14 9 3 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 75 td 1H J 15 78 | 75 75 dd 1H J 15 79 | 74 73 ddd 1H J 6 15 75 | 73 73 s 1H | 73 72 td 1H J 13 78 | 54 53 hept 1H J 10 | 45 44 m 2H | 41 40 qd 4H J 29 71 | 23 22 d 3H J 10 | 12 12 t 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 | ir: 0 1 0 1 1 2 2 1 4 17 7 1 4 4 5 4 2 1 3 2 4 100 83 5 3 1 1 1 10 4 5 10 9 6 14 4 8 22 3 0 1 5 1 0 1 1 1 0 1 1 0 0 0 1 1 0 2 1 1 2 1 1 1 4 1 1 1 0 2 1 1 0 1 1 2 7 13 2 4 9 3 1 1 2 1 2 4 17 3 2 2 0 1 0 1 3 3 1 1 1 1 0 0 0 1 1 0 0 1 0 0 1 1 1 8 6 32 1 2 1 1 1 1 2 5 2 1 1 2 1 1 1 4 11 4 2 1 1 1 2 0 1 1 0 1 6 27 17 1 0 1 1 3 4 22 48 7 25 3 1 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 1 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 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 2 1 1 1 0 0 1 1 2 3 1 2 17 15 1 1 0 0 1 1 1 23 41 24 1 1 0 0 1 0 0 1 0 1 1 7 46 2 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 99 99 s 1H | 88 87 d 1H J 16 | 83 83 dd 1H J 22 40 | 80 79 dt 1H J 9 16 | 78 77 dd 1H J 20 79 | 72 72 dd 1H J 40 79 | 36 35 d 2H J 166 | 33 33 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CCc1c(F)ccc(Cl)c1F | ir: 1 2 2 2 4 3 2 2 3 2 2 2 4 6 1 7 3 2 2 2 2 2 2 1 1 1 2 1 1 3 2 1 1 2 2 1 2 2 3 11 17 6 4 2 4 3 3 3 5 3 2 2 6 21 22 17 7 1 3 2 4 5 5 7 11 4 3 1 6 6 10 8 3 1 2 1 1 1 1 1 1 1 1 1 8 1 1 1 1 1 1 2 3 2 5 22 7 4 7 25 12 8 24 11 11 16 9 12 4 3 1 2 3 6 8 2 3 2 1 1 3 5 17 4 2 2 2 2 4 8 10 6 2 2 3 2 1 2 8 15 8 9 3 3 4 14 20 14 46 100 18 18 7 6 1 2 3 12 7 3 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 4 2 3 3 3 4 6 4 5 5 2 1 7 13 22 69 53 66 20 14 8 6 5 3 2 0 1 2 1 0 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 98 98 t 1H J 83 | 74 73 dt 1H J 48 70 | 70 70 dd 1H J 70 102 | 40 39 dt 2H J 49 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C(=O)c2ccc(F)cc2)n(N2C(=O)c3ccccc3C2=O)c2ccccc12 | ir: 3 3 3 8 5 3 3 1 0 2 2 2 1 3 2 2 1 4 14 3 1 2 3 4 0 2 4 1 1 2 3 1 4 16 7 17 12 12 14 37 39 13 67 45 17 5 4 7 3 4 11 23 12 2 6 10 18 5 3 2 1 1 2 3 15 7 2 2 3 17 1 2 2 1 6 3 1 1 4 2 3 1 1 4 8 2 9 2 10 2 1 1 3 5 2 1 1 2 2 3 4 3 1 2 10 12 12 3 2 2 1 1 1 2 4 2 3 2 1 5 5 3 7 5 13 5 2 13 6 3 2 10 85 19 39 15 5 5 22 6 3 29 5 3 4 1 3 6 24 4 5 40 19 1 17 38 21 10 4 4 6 5 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 0 1 2 2 3 5 4 3 2 12 13 32 100 32 9 4 6 8 0 3 6 4 3 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; 1HNMR: 80 80 dd 1H J 14 72 | 80 79 dd 2H J 31 50 | 79 78 m 2H | 78 78 dd 1H J 14 55 | 77 77 dd 2H J 31 51 | 75 74 m 2H | 73 72 ddd 1H J 13 56 69 | 72 71 td 1H J 13 70 | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cc2ccc(=O)n(Cc3ccc(F)c(F)c3)c2)c2ccccc2n1CC(=O)O | ir: 4 3 5 3 3 3 3 3 8 10 4 13 12 9 15 12 7 12 11 10 31 41 22 10 13 12 3 3 3 3 2 3 3 1 2 3 3 1 3 8 7 0 41 12 8 6 6 2 3 1 2 3 5 8 12 39 8 7 17 3 4 5 3 2 2 5 2 2 8 6 4 4 4 3 5 5 13 13 14 78 27 10 11 3 7 12 2 4 3 4 2 3 7 3 3 2 3 12 6 5 7 5 3 2 3 5 4 4 3 2 2 3 3 3 2 3 4 4 20 16 9 7 3 5 5 8 5 6 7 3 5 3 4 2 2 3 3 4 8 28 5 21 6 54 18 9 9 10 10 26 9 7 7 12 2 12 6 1 2 2 2 3 3 27 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 3 2 2 3 4 4 2 2 3 2 1 3 6 13 4 11 100 48 23 16 6 4 4 3 6 25 83 9 2 4 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2; 1HNMR: 79 79 dq 1H J 11 22 | 75 75 dd 1H J 14 71 | 74 73 m 1H | 73 71 m 7H | 63 62 d 1H J 93 | 51 50 q 2H J 9 | 50 50 s 2H | 36 35 t 2H J 11 | 22 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nccc1-c1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | ir: 9 7 4 5 6 13 4 4 8 16 3 2 1 1 1 1 4 4 1 4 11 13 10 2 5 20 4 6 10 6 14 20 15 13 5 12 5 6 20 5 6 3 4 4 8 5 3 16 17 14 11 2 4 9 39 14 4 13 8 9 17 4 1 1 6 16 11 11 11 15 6 5 4 5 3 10 2 4 2 0 7 7 2 0 41 31 12 100 7 20 44 9 1 2 12 2 4 7 25 11 9 20 7 4 7 3 2 9 2 2 1 5 48 6 4 11 8 28 13 7 9 7 30 13 2 4 11 11 2 1 4 3 81 2 2 14 1 1 1 0 1 1 1 2 2 1 2 4 6 1 9 8 30 8 2 1 1 3 2 1 1 1 4 1 6 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 1 0 0 2 1 0 0 2 1 1 2 3 2 1 3 1 2 7 13 7 14 49 19 19 17 4 2 1 1 2 0 1 1 0 0 1 0 0 0 0 0 1 0 1 3 9 20 85 46 11 5 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 91 s 1H | 82 82 s 1H | 77 76 m 2H | 75 75 m 2H | 74 73 d 1H J 21 | 73 73 d 1H J 87 | 72 72 d 1H J 64 | 65 65 d 1H J 33 | 42 42 m 2H | 40 39 dd 2H J 46 55 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 | ir: 2 5 2 3 5 2 4 3 2 1 4 2 1 1 1 0 0 1 0 3 0 1 1 2 1 1 1 6 8 5 5 11 6 5 12 5 4 2 5 26 14 4 3 3 1 2 2 1 0 0 1 4 1 0 0 0 0 1 0 1 1 1 1 1 1 1 3 4 2 7 6 4 2 2 2 1 1 6 4 1 0 0 1 1 0 0 0 0 1 7 1 1 1 1 1 1 1 2 4 2 0 1 0 0 1 2 2 2 4 3 2 2 1 2 1 1 0 1 2 3 7 10 5 6 3 13 2 3 3 3 1 1 1 3 4 16 3 2 1 2 2 4 12 68 100 13 6 6 5 17 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 2 2 3 6 7 10 7 44 14 12 3 2 1 1 0 1 1 1 1 0 0 0 1 1 0 1 2 3 2 2 6 17 27 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 d 1H J 97 | 74 72 m 11H | 63 62 d 1H J 80 | 51 51 s 2H | 45 44 dt 1H J 71 95 | 43 42 dq 1H J 57 81 | 42 41 m 2H | 31 30 ddt 1H J 7 71 141 | 29 28 ddt 1H J 8 71 141 | 13 13 d 3H J 57 | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C1=CN(c2ccccc2)Cc2ccccc21 | ir: 5 5 0 1 2 1 1 1 1 2 6 6 1 3 2 1 1 1 1 2 3 1 1 1 1 1 1 1 2 6 8 26 10 5 2 3 2 1 3 2 10 56 100 16 15 14 5 3 1 2 1 1 2 2 1 1 1 2 2 1 4 6 2 1 1 3 4 5 5 6 8 0 2 2 2 2 2 2 3 3 2 2 1 2 3 2 1 1 6 24 32 5 0 1 2 2 1 1 2 3 2 2 2 2 0 17 16 3 3 7 6 2 2 1 2 2 2 1 1 1 2 1 1 2 4 2 1 1 2 2 2 2 2 1 1 8 18 3 2 3 4 2 45 53 20 23 8 3 10 14 3 2 12 12 3 2 3 2 1 1 4 2 2 15 17 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 3 3 7 8 21 27 73 59 30 5 6 3 1 2 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: 73 72 m 3H | 72 71 m 3H | 71 71 dt 1H J 8 75 | 70 69 m 2H | 68 67 tt 1H J 14 78 | 63 63 d 1H J 75 | 49 48 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](C)CCC(=O)O | ir: 2 2 3 2 2 3 5 4 8 6 5 4 11 7 5 5 4 5 11 32 50 49 31 18 7 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 5 8 3 3 4 4 3 6 6 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 3 3 3 2 3 4 3 2 8 45 65 37 22 6 6 4 6 5 7 6 3 2 3 3 2 3 3 4 4 5 5 4 3 4 3 4 3 3 4 3 3 4 4 4 4 4 4 6 8 8 5 5 5 5 6 4 5 4 3 3 3 3 4 3 3 4 4 5 4 3 4 3 5 7 18 24 23 16 5 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 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 2 4 3 3 3 4 3 3 2 3 4 4 2 5 7 6 8 5 4 3 1 3 5 2 0 4 10 76 100 42 2 4 5 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 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; 1HNMR: 24 23 dt 1H J 86 154 | 23 22 dt 1H J 86 154 | 17 16 dtd 1H J 74 86 130 | 16 14 m 1H | 15 13 m 2H | 12 11 m 1H | 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)(CO)CCCNC(=O)NCCCCC(C)(CO)c1ccccc1 | ir: 3 6 2 1 3 2 3 2 2 3 3 2 4 3 1 2 1 2 2 1 0 2 2 21 5 1 1 1 2 2 4 9 7 6 4 5 8 68 33 15 6 13 10 10 6 2 3 3 4 2 3 1 1 2 2 1 3 3 3 2 2 2 2 4 3 2 5 3 2 8 3 2 2 3 2 2 12 3 3 2 3 2 1 4 4 10 16 47 19 16 16 19 9 6 10 3 2 2 4 1 2 3 7 3 1 2 2 3 0 11 15 2 3 1 5 7 2 3 2 5 6 3 3 4 2 3 2 3 11 3 4 3 2 2 2 14 6 2 1 2 2 1 1 4 4 7 5 5 5 2 100 36 2 6 3 1 1 1 1 0 2 1 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 0 0 1 1 1 0 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 0 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 4 5 2 4 2 2 3 3 3 4 10 7 13 5 28 19 3 4 5 4 3 36 62 12 2 3 4 1 1 2 3 1 3 3 3 3 2 27 63 17 12 5 5 6 2 2 2 2 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 73 m 4H | 73 72 m 1H | 56 56 t 1H J 48 | 54 53 t 1H J 39 | 41 40 dd 1H J 62 114 | 38 37 dd 1H J 62 114 | 34 34 d 2H J 65 | 32 31 m 4H | 24 24 t 1H J 65 | 21 21 t 1H J 62 | 20 19 dt 1H J 73 144 | 17 16 dt 1H J 73 141 | 16 14 m 6H | 14 13 m 6H | 10 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCCC(C)C1OC(=O)Cc1ccc(O)cc1 | ir: 7 7 5 4 6 13 5 14 23 12 8 6 6 8 6 5 5 3 5 5 5 3 4 3 3 2 10 11 2 2 4 6 3 2 3 2 7 10 6 2 2 3 3 0 3 8 7 12 23 14 17 13 14 12 23 6 36 27 19 15 5 3 3 2 6 3 4 6 3 6 5 5 3 1 2 7 5 5 22 100 50 10 6 5 4 7 11 20 97 31 11 4 4 4 2 3 4 8 3 10 31 31 11 7 6 19 21 11 5 3 3 3 5 3 4 3 6 7 5 10 11 11 12 5 6 6 7 6 2 6 6 6 3 2 2 1 1 2 2 2 2 3 6 4 97 20 6 53 50 15 15 12 8 8 3 3 3 1 1 2 2 5 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 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 3 2 1 2 3 4 2 3 4 6 12 7 4 3 5 8 5 13 24 28 13 57 32 38 8 11 9 6 8 8 57 27 17 6 0 3 3 1 0 2 2 1 1 2 2 1 0 2 2 1 1 1 2 1 1 2 2 1 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 72 71 dq 2H J 9 88 | 70 70 s 1H | 68 67 m 2H | 46 45 tdt 1H J 15 29 66 | 37 36 t 2H J 9 | 19 18 dqd 2H J 58 67 125 | 16 14 m 3H | 14 13 m 4H | 10 9 dd 6H J 15 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(C(=O)OC)CC(CCOCc2ccccc2)CCC1=O | ir: 3 5 2 4 3 2 5 3 1 3 3 3 1 2 4 2 8 1 1 1 4 1 2 1 1 1 2 2 4 7 15 2 2 1 1 1 1 3 6 17 14 1 1 2 2 1 2 8 5 1 1 1 2 2 1 2 2 1 1 1 4 2 1 1 2 1 3 6 19 5 3 3 1 1 2 7 3 2 3 2 1 1 1 1 0 0 1 1 2 4 2 1 1 1 1 2 1 3 3 4 2 1 1 1 2 1 4 11 5 3 0 6 5 10 7 4 3 9 6 3 6 5 11 26 7 4 1 3 1 3 2 1 2 1 5 4 13 2 1 1 1 5 4 8 28 100 27 5 2 1 1 3 2 1 1 1 1 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 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 5 5 6 3 3 4 6 2 3 11 16 6 7 42 30 7 2 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 5H | 44 44 d 2H J 9 | 37 37 s 2H | 36 35 dt 1H J 53 113 | 35 34 dt 1H J 53 111 | 27 26 ddd 1H J 59 86 148 | 26 25 m 1H | 22 21 dd 1H J 62 135 | 21 20 dq 1H J 79 139 | 20 19 dd 1H J 63 135 | 19 16 m 5H | 16 15 ddt 1H J 61 86 130 | 15 14 ddt 1H J 53 67 136 | 10 9 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(Cl)c(CC(=O)O)c1 | ir: 3 4 2 3 11 4 5 5 11 12 14 9 17 15 10 9 5 8 19 21 76 100 41 31 22 12 10 4 4 3 3 4 2 4 7 5 1 1 2 1 2 3 1 2 4 9 4 9 7 6 6 10 8 41 39 5 2 1 1 7 4 1 2 2 2 4 11 15 21 6 5 3 1 2 3 6 7 18 45 68 21 12 15 8 3 3 7 8 4 5 13 15 7 6 8 6 11 11 14 10 9 9 6 2 2 5 6 3 3 2 1 2 5 7 3 3 2 4 7 9 13 21 8 3 6 4 9 4 6 24 18 13 10 4 2 2 3 1 2 15 32 23 40 32 35 18 9 5 11 20 5 2 1 11 19 1 1 2 1 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 2 2 2 2 2 2 4 4 4 3 3 4 3 6 17 39 7 10 80 51 14 3 4 1 0 3 9 57 32 4 0 2 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 d 1H J 78 | 72 71 m 2H | 36 36 d 2H J 9 | 29 28 m 1H | 13 12 d 7H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cccc(C(Oc2ccccc2)Oc2ccccc2)n1 | ir: 1 1 1 1 2 4 3 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 4 2 1 1 2 6 7 8 4 4 3 1 5 1 1 2 4 6 41 12 3 2 4 10 40 2 1 1 1 1 3 1 0 1 1 3 3 1 1 1 1 8 2 2 5 10 2 2 1 2 7 6 5 3 3 12 3 18 2 2 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 1 1 1 1 6 1 1 1 1 1 1 2 2 2 1 1 3 2 3 5 4 2 1 1 1 1 1 1 1 6 2 1 1 1 1 2 3 10 8 37 2 2 2 6 14 26 3 4 2 1 1 2 2 2 14 3 22 17 3 0 1 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 3 4 8 21 100 20 8 7 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 dd 1H J 63 75 | 76 76 m 1H | 73 73 m 4H | 71 70 m 7H | 69 69 d 1H J 6 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C12CCCC(N)(CC1)C2 | ir: 6 4 2 2 5 1 2 2 0 2 3 3 3 4 5 3 1 1 1 2 2 2 1 1 1 1 0 0 1 0 1 1 2 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 0 19 26 19 7 9 36 19 20 23 12 13 8 4 14 1 1 1 1 3 11 9 1 4 6 2 3 2 2 2 4 1 0 2 2 5 2 2 3 2 2 2 1 2 2 1 1 2 2 4 2 2 2 2 2 1 3 10 37 51 12 6 6 3 2 3 2 4 2 5 3 11 22 20 9 3 5 7 8 16 14 22 16 36 17 8 2 2 3 2 1 3 14 8 6 12 10 2 1 1 0 1 1 0 0 1 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 2 2 3 2 3 2 1 1 2 3 0 12 6 3 1 0 1 0 1 1 0 1 1 1 1 1 12 17 8 22 13 7 5 5 5 8 100 66 16 3 3 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 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; 1HNMR: 37 36 s 2H | 26 25 s 2H | 21 20 m 1H | 20 19 ddd 1H J 47 64 139 | 19 16 m 8H | 16 15 m 2H | 14 13 ddd 1H J 53 78 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1nc(NC2CCCC2)ccn1[C@@H]1CO[C@H](CO)O1 | ir: 6 5 7 3 4 3 3 3 3 3 4 6 7 4 4 6 5 3 4 6 4 6 5 9 5 3 5 3 4 3 4 4 4 3 3 2 3 7 3 3 3 2 4 6 4 4 51 4 8 6 13 12 19 7 3 3 4 7 4 4 8 5 4 2 8 2 3 3 2 3 3 7 7 3 4 6 7 7 14 4 3 3 3 4 6 16 37 9 7 6 3 3 4 4 3 2 2 3 2 2 3 3 4 5 4 4 5 13 18 12 12 9 7 5 3 5 4 3 2 3 5 6 5 5 16 6 6 4 3 3 3 3 2 2 2 2 3 4 3 2 2 2 2 3 4 3 7 7 24 65 26 3 6 22 8 3 3 4 3 0 26 5 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 3 2 3 3 3 3 3 3 4 4 4 3 3 5 4 4 4 10 4 4 3 4 6 6 6 3 3 9 100 27 8 2 2 3 3 2 3 3 2 3 3 3 4 4 5 16 80 34 5 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 78 78 dd 1H J 17 70 | 69 69 d 1H J 68 | 65 64 d 1H J 71 | 62 62 dq 1H J 14 31 | 50 49 ddd 1H J 16 28 42 | 43 42 dt 1H J 16 108 | 40 39 dd 1H J 32 107 | 39 38 m 2H | 37 36 dtd 1H J 20 33 68 | 36 35 ddd 1H J 26 69 117 | 19 18 m 2H | 18 17 m 2H | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)CC(=O)Nc1ccc(Cn2ccnc2)cc1 | ir: 6 4 6 3 2 3 4 3 4 6 8 10 4 4 4 2 3 3 2 3 1 1 1 1 1 1 3 2 4 1 3 3 2 4 16 10 1 1 1 1 1 3 10 13 5 5 5 4 6 2 7 10 4 6 13 11 23 28 3 1 1 3 1 1 5 8 6 6 5 8 5 1 2 3 1 2 2 16 4 2 3 14 12 2 2 3 7 4 21 7 3 2 7 2 7 2 3 14 13 24 9 3 1 5 9 4 22 5 4 3 1 2 4 2 2 5 6 5 10 7 9 7 5 3 11 4 5 9 11 14 9 5 21 18 2 2 3 2 3 3 7 6 3 4 3 5 4 2 5 58 25 35 31 3 2 2 2 1 1 1 1 1 19 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 1 0 0 1 0 0 1 1 1 1 1 1 1 1 3 3 3 1 2 4 11 6 4 7 5 6 11 6 11 14 18 40 100 49 50 13 9 6 1 3 2 1 1 1 1 0 1 1 1 1 1 1 2 2 3 15 33 8 7 3 3 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 94 s 1H | 77 76 tt 1H J 9 18 | 76 75 m 2H | 73 73 dt 2H J 9 70 | 71 70 ddt 1H J 8 17 35 | 70 70 dd 1H J 17 37 | 52 52 p 2H J 9 | 37 36 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. |
CCOC(=O)C(NCc1cccc(C(F)(F)F)c1)c1cn(CC)c2ccccc12 | ir: 6 7 5 2 4 9 2 6 3 7 3 3 2 2 2 2 5 3 3 2 2 2 2 1 2 2 2 2 4 5 7 9 6 6 9 4 3 3 3 3 18 35 77 47 23 13 37 33 10 13 6 6 4 5 3 4 4 5 7 15 5 4 10 5 8 42 57 14 10 13 5 4 7 8 32 1 3 7 4 11 4 2 3 2 3 3 2 1 1 2 7 63 3 3 5 4 2 17 100 39 12 17 13 15 8 5 0 4 7 6 13 26 79 40 42 28 13 7 6 6 10 3 3 8 16 3 26 28 12 7 12 3 3 7 6 4 2 3 8 6 16 2 9 11 34 20 14 6 2 1 2 5 3 1 3 13 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 2 2 2 1 1 3 2 2 3 3 2 4 5 4 4 11 11 8 16 43 59 12 20 23 5 1 3 2 2 2 2 2 3 2 2 4 3 11 82 66 12 4 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; 1HNMR: 78 78 m 1H | 77 77 tt 1H J 8 20 | 76 76 ddd 1H J 13 23 107 | 75 75 dd 1H J 75 106 | 75 74 dd 1H J 15 65 | 73 73 m 2H | 73 72 d 1H J 10 | 72 72 td 1H J 15 73 | 50 49 m 1H | 42 41 m 2H | 41 41 ddt 1H J 9 57 139 | 40 39 ddt 1H J 9 58 139 | 39 38 qd 2H J 9 51 | 36 36 dt 1H J 58 75 | 14 13 t 3H J 51 | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(C#N)cc1C(=O)O | ir: 1 3 3 2 3 2 2 2 2 3 2 3 7 5 5 10 6 4 8 13 5 3 100 13 0 7 8 2 1 5 5 1 5 3 3 1 10 24 6 2 3 11 9 1 1 3 2 1 2 3 2 0 2 4 4 13 11 2 2 3 2 3 1 1 2 3 1 4 7 2 1 1 5 3 1 32 23 5 4 12 12 9 4 4 2 3 2 3 7 6 1 1 2 2 1 2 3 2 1 1 2 2 3 3 2 1 1 2 3 3 1 5 12 7 1 2 3 5 9 7 4 3 2 3 4 5 3 3 3 7 2 2 3 1 1 2 2 1 0 2 3 0 4 5 7 3 29 10 1 10 9 2 1 2 5 2 1 2 2 2 1 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 1 2 1 1 2 2 2 1 2 3 2 4 7 7 28 60 16 3 3 1 2 2 2 2 6 10 4 1 2 2 1 1 1 2 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 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 83 83 d 1H J 21 | 77 77 dd 1H J 22 88 | 71 71 d 1H J 88 | 47 46 p 1H J 57 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)c(OCCOc2ccc(Br)cc2)c(Cl)c1 | ir: 0 2 3 2 1 2 2 1 1 3 5 6 3 3 3 1 1 4 3 1 1 3 5 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 5 4 2 1 1 3 1 0 2 2 1 2 4 10 71 10 6 4 2 2 2 5 17 29 12 7 6 9 6 5 3 7 7 4 2 1 1 2 1 1 2 5 4 1 2 3 4 5 34 6 1 1 2 3 2 6 6 4 2 1 1 1 1 1 6 2 2 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 2 6 6 6 3 2 2 1 1 1 2 1 1 34 2 1 0 1 1 1 0 2 4 4 6 1 2 1 3 5 4 3 3 2 2 1 2 52 6 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 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 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 1 3 1 1 2 2 1 1 3 7 3 4 8 17 15 100 29 4 3 4 3 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1; 1HNMR: 74 73 m 2H | 72 72 s 2H | 68 68 m 2H | 45 44 m 2H | 44 43 dd 2H J 45 52 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N)cc1-c1ccc2c(c1)[nH]c1ncncc12 | ir: 26 15 18 12 11 7 5 11 19 3 4 3 3 8 14 2 2 2 1 4 2 2 3 2 12 11 3 3 1 9 2 3 3 6 5 6 17 25 18 8 6 4 2 2 1 1 2 2 2 5 1 1 2 16 25 5 10 11 7 1 2 1 1 2 3 4 14 25 10 1 2 2 3 1 1 3 2 1 2 32 12 1 1 1 1 1 2 3 3 9 6 1 1 1 24 12 9 2 1 1 1 2 7 4 0 1 4 47 5 5 2 12 22 2 1 4 3 1 1 1 2 2 1 2 1 3 2 2 1 1 1 1 1 1 1 1 1 1 4 24 8 2 1 3 1 1 1 2 2 2 2 5 5 9 25 99 100 13 5 100 3 15 61 5 14 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 1 1 2 4 6 4 16 26 19 4 3 1 2 1 1 1 1 1 1 1 1 1 1 2 1 7 10 4 2 2 3 3 5 12 16 9 12 29 36 4 3 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 90 90 d 1H J 18 | 88 88 d 1H J 16 | 82 82 d 1H J 82 | 79 79 d 1H J 22 | 76 76 dd 1H J 21 81 | 71 71 dq 1H J 11 76 | 68 68 d 1H J 22 | 66 66 dd 1H J 21 76 | 45 45 s 2H | 25 24 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC[C@@H]1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O | ir: 3 5 8 2 2 3 5 1 3 5 4 3 12 4 2 1 0 1 2 1 1 2 2 6 7 4 2 3 2 3 10 1 1 11 4 2 2 2 4 7 1 1 1 4 2 7 2 0 1 1 1 1 1 2 1 0 1 2 1 1 1 2 2 2 1 2 1 0 1 3 1 6 5 3 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 3 4 1 1 3 3 1 2 5 7 5 2 2 2 0 3 4 3 2 5 3 2 2 4 3 4 1 2 2 3 2 4 3 7 6 7 4 5 55 2 1 2 3 8 4 1 1 5 6 1 1 3 4 1 0 1 6 100 6 3 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 3 2 0 1 2 2 3 2 2 2 1 16 2 4 5 11 5 3 2 2 2 2 1 3 2 3 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 58 56 ddtd 1H J 16 85 112 169 | 52 51 m 1H | 50 49 ddd 1H J 8 61 81 | 49 49 ddt 1H J 13 24 170 | 42 41 m 2H | 32 31 ddddd 1H J 7 18 55 75 140 | 25 23 m 2H | 23 21 m 2H | 15 15 s 7H | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CCO | ir: 15 16 19 48 15 11 27 8 8 6 8 8 7 5 5 10 6 5 4 4 5 4 4 5 5 5 5 4 3 3 3 4 4 4 3 3 4 3 5 3 5 11 38 95 36 15 4 4 8 8 5 5 5 5 4 4 4 4 5 4 4 4 6 4 6 4 3 4 3 4 9 6 4 4 3 4 4 4 4 4 6 4 4 7 5 5 8 9 11 17 25 48 49 39 10 11 13 7 13 6 6 6 6 4 3 4 4 3 3 4 3 9 11 7 7 4 3 4 5 7 10 15 5 4 3 5 6 3 3 4 4 3 3 6 8 5 3 4 4 2 2 4 5 0 1 100 0 5 4 2 3 6 4 3 32 98 10 4 4 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 4 3 3 3 3 4 4 4 3 4 4 4 10 4 4 3 3 4 3 5 9 3 4 3 4 7 6 5 18 77 55 11 7 5 5 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 42 41 t 2H J 35 | 41 41 t 1H J 56 | 38 37 dt 2H J 36 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(C(=O)O)c2)c(C)c1 | ir: 5 4 3 2 3 3 4 7 4 3 4 4 2 4 3 4 6 9 9 6 9 100 23 11 9 6 4 4 4 3 3 4 3 2 2 4 10 5 2 4 4 3 3 3 3 2 2 3 2 2 3 4 5 3 11 7 3 2 3 3 4 2 4 6 4 3 12 7 6 6 3 5 10 4 5 15 16 4 6 5 5 4 2 29 20 40 16 15 7 23 6 4 2 4 5 4 3 3 4 4 3 8 5 2 2 4 7 5 5 4 5 5 3 3 3 3 2 4 6 3 3 2 3 3 8 11 4 3 2 2 2 3 2 2 3 2 2 2 2 2 2 2 3 3 4 5 8 9 6 12 6 4 2 7 2 2 2 2 2 2 2 2 3 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 2 3 4 5 7 11 6 40 11 6 3 2 3 4 2 0 9 29 14 5 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 81 80 d 1H J 21 | 78 78 dd 1H J 21 98 | 72 72 d 1H J 97 | 71 70 m 1H | 70 69 d 1H J 81 | 69 69 d 1H J 20 | 41 40 d 2H J 49 | 37 37 ddd 2H J 31 59 110 | 36 35 qd 4H J 32 58 | 24 23 m 2H | 23 22 s 2H | 21 20 m 2H | 19 18 dddd 2H J 31 59 66 137 | 17 16 dddd 2H J 32 59 66 137 | 10 9 d 5H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(C=O)c1 | ir: 1 1 0 1 1 2 1 4 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 3 2 4 3 3 3 2 1 1 2 1 6 7 2 1 0 1 2 6 40 3 0 4 1 1 0 1 1 1 0 1 2 10 8 2 6 4 4 3 4 8 3 4 9 10 1 1 1 1 2 2 2 1 1 1 1 0 1 0 1 8 3 2 1 5 3 1 2 1 8 3 2 3 1 1 2 8 2 3 3 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 4 8 3 1 1 1 1 3 1 1 2 2 10 6 5 2 1 4 2 5 13 2 3 4 13 1 1 1 2 2 3 1 3 3 1 1 1 5 9 1 3 1 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 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 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 1 0 0 0 1 0 1 11 0 1 1 1 1 1 0 1 1 1 2 2 5 4 10 12 100 32 13 3 1 2 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 100 s 1H | 80 79 t 1H J 22 | 78 78 ddd 1H J 12 23 75 | 77 76 t 1H J 75 | 76 75 ddd 1H J 11 20 73 | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 67 67 s 2H | 50 49 t 2H J 8 | 23 23 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2c(C)ccn2N)c(C)c1 | ir: 2 2 1 2 12 5 2 3 1 1 2 4 2 2 2 2 2 3 3 4 4 2 1 2 5 5 4 6 2 1 1 5 4 2 5 9 6 3 4 5 7 11 10 15 12 9 9 6 10 15 15 6 14 14 16 4 5 2 3 2 1 0 3 4 5 6 5 5 7 6 12 8 6 2 2 3 2 1 2 1 1 2 1 2 2 15 16 7 2 1 2 3 1 1 2 3 6 10 4 3 2 2 3 5 7 4 15 9 4 2 0 1 3 2 1 1 1 2 1 1 1 1 1 1 2 2 2 3 3 2 1 3 3 5 2 5 5 2 6 29 12 23 4 4 5 2 2 15 12 15 31 21 10 10 15 9 3 4 2 1 1 2 10 10 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 1 1 2 1 2 2 2 2 2 2 6 22 15 21 19 14 16 15 5 12 1 3 2 1 1 2 1 1 2 2 4 29 7 7 0 1 4 3 0 0 3 4 7 100 87 9 3 2 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 74 d 1H J 77 | 69 68 d 1H J 53 | 68 68 dd 1H J 21 78 | 67 66 m 2H | 57 57 s 2H | 38 38 s 3H | 24 23 s 3H | 23 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C(=NOC(=O)OC(C)(C)C)C(=O)c1ccccc1 | ir: 3 10 10 3 1 2 2 3 2 7 1 4 3 4 3 2 1 2 2 1 3 5 10 2 2 2 2 4 2 2 5 1 2 7 3 2 4 13 6 9 5 2 1 1 1 3 1 1 1 2 7 1 2 2 2 1 1 2 1 0 2 4 2 2 1 2 1 2 3 3 5 3 2 2 1 1 2 3 6 2 2 2 1 1 2 4 3 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 5 2 1 1 2 1 1 1 2 1 2 2 40 11 5 5 5 2 1 4 4 2 2 8 35 6 7 20 6 2 16 3 2 1 1 2 2 2 2 5 5 3 4 100 3 2 1 3 1 1 1 4 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 5 2 2 2 2 1 1 1 2 1 1 2 2 4 3 20 9 13 26 7 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 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 2H | 76 75 m 4H | 27 26 s 3H | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 | ir: 1 7 8 10 4 15 22 7 8 22 17 13 8 4 5 2 1 4 6 3 1 4 5 2 2 6 4 1 2 4 4 2 2 4 4 1 2 5 5 1 2 5 5 1 3 5 5 1 2 6 3 1 3 5 3 0 4 6 4 2 10 7 5 2 6 6 3 2 5 7 7 3 6 10 5 2 5 6 4 2 7 6 4 12 22 24 16 24 36 16 17 8 11 7 3 4 6 5 2 4 6 4 9 7 13 10 4 7 7 7 9 26 26 11 8 18 22 10 10 5 13 7 2 5 10 5 2 5 9 4 14 15 24 12 10 8 8 4 3 4 4 2 2 3 4 2 2 4 4 4 100 32 20 0 2 5 3 0 2 5 3 0 2 5 3 0 2 5 2 0 2 5 2 0 3 5 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 1 2 5 2 0 3 4 2 0 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 1 2 4 3 1 2 4 4 2 3 7 6 3 5 5 4 3 5 7 5 4 6 9 10 36 28 16 5 2 4 5 3 2 4 9 14 10 9 7 3 2 3 4 2 1 3 4 2 2 4 3 2 2 4 4 2 2 3 4 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 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 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4; 1HNMR: 38 36 m 3H | 35 34 m 2H | 25 24 d 1H J 49 | 21 20 m 1H | 20 19 dddd 1H J 34 55 73 129 | 18 17 m 2H | 16 15 ddd 1H J 72 82 135 | 15 14 s 7H | 13 12 ddd 1H J 73 82 135 | 10 9 d 3H J 65 | 9 8 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2nc(Cc3ccccc3)nc(-c3ccc(F)cc3)c2C1 | ir: 7 2 7 3 14 31 9 7 6 8 20 14 3 2 4 3 1 7 4 4 1 1 2 2 5 2 1 1 2 2 10 7 8 11 4 22 100 6 14 51 13 2 14 17 3 8 6 8 7 2 4 20 4 3 89 9 6 6 5 2 3 5 2 3 1 4 1 2 9 2 1 1 2 1 1 1 1 1 2 0 0 5 1 1 0 1 2 2 3 3 2 1 3 2 1 1 2 6 1 2 2 2 4 5 1 1 1 1 3 1 0 1 4 4 4 7 5 4 35 7 16 11 12 18 6 4 4 4 9 6 8 26 3 4 6 18 6 6 4 1 1 6 9 29 31 30 17 13 9 13 39 42 43 11 3 0 1 1 1 1 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 2 3 2 4 1 2 2 2 1 2 5 6 13 19 19 70 26 10 4 3 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 73 72 m 4H | 72 71 m 4H | 46 45 s 2H | 42 41 t 2H J 8 | 38 38 m 2H | 29 28 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C([C@@H]1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1 | ir: 2 4 0 6 13 38 9 9 22 7 8 8 5 5 2 5 13 9 3 6 3 7 3 4 9 9 2 4 7 15 10 26 15 9 7 8 18 11 17 17 20 29 31 26 25 34 24 45 28 14 4 5 2 2 2 3 6 0 3 7 7 6 4 7 5 11 5 11 14 30 2 5 2 4 2 4 3 6 7 7 5 2 4 5 4 7 7 2 4 8 11 8 17 7 7 9 3 2 6 4 4 5 9 18 29 15 12 31 7 23 50 18 9 10 6 12 8 3 8 3 9 9 5 2 3 6 6 10 5 22 20 23 14 34 31 26 10 12 16 3 6 19 17 4 3 19 82 100 22 20 16 85 23 25 16 6 4 4 17 18 25 13 2 5 3 3 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 1 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 2 4 5 6 11 11 6 11 10 4 11 31 30 39 97 38 28 12 17 3 4 5 3 2 1 3 2 1 1 2 2 2 2 5 8 29 18 30 47 93 59 26 16 20 13 7 4 8 3 1 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 2 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 82 82 s 1H | 74 74 m 2H | 73 72 m 2H | 71 70 m 2H | 70 70 tt 1H J 11 68 | 68 67 dd 1H J 20 77 | 61 60 m 1H | 47 46 m 1H | 41 40 ddd 1H J 9 43 115 | 39 39 ddd 1H J 20 44 121 | 39 38 m 2H | 37 36 dt 1H J 43 123 | 35 34 m 4H | 33 33 dtd 1H J 24 42 89 | 33 32 t 1H J 45 | 22 22 ddd 1H J 42 50 126 | 20 19 ddd 1H J 68 77 126 | 19 18 p 4H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1N | ir: 5 5 3 10 5 5 5 2 3 6 5 2 9 12 5 3 3 14 12 6 5 5 4 3 2 5 2 3 4 8 3 4 2 2 3 7 11 17 7 2 2 3 3 7 15 22 12 7 3 4 3 2 6 10 14 4 2 3 1 1 1 1 1 1 1 3 3 6 3 21 3 2 1 1 1 2 2 3 3 2 5 1 1 0 1 0 1 1 1 2 6 4 2 1 0 0 6 13 1 1 1 4 2 0 1 0 0 0 0 1 1 1 2 0 0 0 1 2 1 3 1 1 2 1 0 0 0 0 1 0 0 0 0 1 0 1 1 5 1 0 1 1 1 1 2 23 7 10 4 4 16 42 22 4 3 40 6 13 4 4 32 2 4 4 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 0 1 1 0 1 1 4 12 19 9 5 2 1 1 1 0 0 0 1 0 1 0 1 2 0 3 8 54 5 2 2 6 3 10 100 6 1 2 4 78 13 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 97 s 1H | 91 91 d 1H J 79 | 86 86 d 1H J 19 | 76 76 dd 1H J 19 80 | 75 75 d 1H J 22 | 69 69 d 1H J 22 | 58 58 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOCC1Cc2ccccc2N(C(=O)OC(C)(C)C)C1 | ir: 13 12 50 24 12 16 9 16 9 9 12 15 23 9 6 7 12 12 9 6 11 9 5 4 7 5 6 7 4 5 6 5 5 6 5 4 4 4 8 6 7 6 18 29 6 5 7 4 5 7 6 11 7 5 5 5 4 4 11 7 10 12 10 6 9 6 12 8 23 20 26 54 13 11 9 9 11 4 5 9 5 4 6 5 6 6 4 4 6 6 13 8 5 5 6 6 6 6 6 5 5 5 6 13 6 7 7 7 6 7 5 18 7 7 7 5 12 10 22 12 10 16 16 32 61 11 9 15 13 11 16 15 10 12 9 9 13 27 29 10 9 6 5 16 6 3 3 8 7 0 27 57 0 9 7 14 4 6 5 4 51 6 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 3 4 4 4 4 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 5 5 5 6 6 6 5 8 9 11 8 12 16 18 11 32 23 19 57 100 53 21 9 12 11 9 8 6 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 3 4 4 4 4 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 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 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 75 75 m 1H | 72 71 m 2H | 70 70 m 1H | 60 58 ddt 1H J 60 116 175 | 53 52 m 1H | 52 51 ddt 1H J 12 25 170 | 41 40 m 3H | 39 38 dd 1H J 58 118 | 37 36 dd 1H J 58 111 | 35 34 dd 1H J 58 111 | 30 29 ddd 1H J 8 78 146 | 27 27 ddd 1H J 8 78 146 | 25 24 tp 1H J 58 77 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCC(N)COc1ccccc1 | ir: 2 1 1 1 1 1 2 1 1 1 1 1 1 0 0 0 0 0 1 1 1 0 0 1 8 15 2 5 3 6 15 8 2 1 1 1 1 2 2 3 37 9 3 0 0 2 1 1 0 1 0 0 0 1 1 2 2 1 1 1 2 1 2 1 5 31 4 2 9 6 15 2 1 1 1 2 1 7 8 9 1 2 11 11 3 0 0 0 0 0 0 0 0 1 1 1 1 1 3 2 0 1 0 0 1 0 0 1 1 2 1 0 1 1 2 2 1 1 1 2 1 4 3 3 5 3 3 4 4 5 7 9 6 5 3 6 5 1 0 1 1 4 13 11 35 23 6 2 5 7 7 2 2 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 0 1 1 1 1 1 1 2 1 7 3 8 21 11 2 2 1 1 0 0 1 1 1 2 1 1 3 4 7 2 3 3 3 3 100 29 5 13 9 3 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; 1HNMR: 73 73 m 2H | 70 70 tt 1H J 14 75 | 69 69 m 2H | 54 53 t 1H J 59 | 41 40 dd 1H J 40 134 | 39 38 dd 1H J 40 134 | 36 35 m 1H | 34 33 ddd 1H J 40 59 141 | 31 30 ddd 1H J 39 59 141 | 28 28 d 2H J 64 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Nc2c(C#N)cnc3sc(-c4ccc(C=O)cc4)cc23)c(Cl)cc1Cl | ir: 9 8 7 10 12 9 9 11 12 11 14 9 9 16 10 17 13 11 9 8 10 21 9 10 8 8 9 11 21 11 9 10 10 9 10 8 13 10 8 8 8 10 38 16 10 8 9 12 23 16 9 27 16 13 16 12 8 10 8 8 8 8 11 10 7 7 7 13 13 48 17 9 12 10 10 8 7 8 9 8 7 7 7 7 7 7 8 12 8 7 8 12 8 7 8 8 7 13 9 10 7 10 100 5 13 10 8 15 9 7 6 7 7 7 7 8 9 8 7 8 8 11 9 10 8 7 7 11 24 8 7 7 7 8 27 8 7 7 8 7 9 12 15 32 10 17 9 15 7 8 8 11 24 16 16 21 10 0 16 44 8 9 11 11 9 11 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 9 7 7 7 7 7 7 7 7 7 7 7 8 8 9 8 41 81 27 17 11 7 8 7 8 7 7 7 7 8 7 8 7 8 9 8 8 9 8 9 10 48 99 22 11 9 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 100 100 s 1H | 88 88 s 1H | 81 81 s 1H | 80 79 dd 3H J 15 62 | 78 78 m 2H | 75 75 s 1H | 68 67 s 1H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C2CC2)c(O[C@@H]2CCCNC2)cc1F | ir: 8 6 14 13 9 7 2 8 15 4 1 4 6 3 2 2 3 2 2 5 3 3 3 10 13 2 3 10 8 6 5 7 3 2 4 5 10 12 17 10 8 10 7 6 6 5 3 5 3 5 6 9 43 17 10 16 3 2 6 14 13 5 8 4 5 7 38 26 17 4 5 7 10 3 3 4 8 3 2 2 1 1 8 6 1 4 5 6 1 1 3 3 1 2 7 5 2 4 5 2 2 2 4 5 3 5 14 20 18 7 7 7 7 8 50 41 100 27 15 13 5 9 9 5 7 12 26 26 9 8 5 7 5 8 3 8 7 5 7 2 2 3 4 1 1 3 4 9 14 9 12 6 12 22 12 9 4 3 2 3 2 4 2 0 7 3 2 0 2 3 1 0 1 3 1 0 2 3 2 1 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 2 2 1 1 2 2 0 1 2 1 0 1 3 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 4 2 4 5 4 4 2 3 3 13 9 5 11 15 15 44 34 6 5 16 3 3 2 3 2 3 3 3 3 4 3 4 8 10 7 37 25 13 8 6 2 0 3 3 0 1 3 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 3 2 0 1 3 1 0 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 80 79 dd 1H J 7 48 | 69 68 d 1H J 121 | 45 45 dddd 1H J 13 30 42 55 | 39 38 s 2H | 32 32 ddd 1H J 14 48 130 | 30 28 m 4H | 28 27 tt 1H J 39 48 | 20 19 dddd 1H J 31 56 86 141 | 19 16 m 3H | 11 10 m 2H | 8 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ccnc(N)c1N | ir: 20 8 6 16 4 9 7 7 8 22 19 14 13 17 13 15 41 20 23 18 17 33 54 26 33 34 29 55 45 23 39 31 17 21 7 14 12 8 15 11 26 12 9 16 6 5 11 8 8 11 14 5 10 8 4 6 9 5 5 6 10 8 8 11 7 8 10 33 9 9 7 8 12 66 29 4 11 7 26 5 14 19 7 10 8 3 5 8 21 22 20 25 65 22 9 9 21 9 8 3 11 13 10 9 11 7 7 8 6 4 3 2 6 3 3 3 4 4 2 5 8 6 6 9 20 5 3 6 11 4 5 6 8 4 2 15 9 5 3 6 22 83 26 29 26 45 26 10 25 10 10 43 100 11 9 45 10 5 4 9 24 14 4 4 3 1 2 2 2 0 1 2 2 1 2 2 2 0 1 2 1 1 2 2 1 0 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 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 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 4 3 1 2 3 3 2 2 5 3 2 3 4 5 0 5 16 14 37 32 9 4 6 6 3 4 1 3 3 3 1 4 4 2 2 5 22 94 57 10 3 3 6 3 2 2 5 6 97 39 14 6 2 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 d 1H J 48 | 73 72 m 5H | 68 67 d 1H J 48 | 55 55 s 2H | 50 50 s 2H | 37 36 tdt 1H J 15 35 64 | 37 36 m 2H | 30 30 m 4H | 28 27 m 2H | 27 26 ddd 1H J 59 84 119 | 22 21 dtdd 1H J 34 63 73 136 | 18 17 ddt 1H J 59 84 120 | 16 15 dddd 1H J 35 59 84 121 | 10 9 d 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(c(Br)c1OC)CN(Cc1ccc(C(=O)Nc3ccccc3N)cc1)C2=O | ir: 13 6 46 41 30 9 10 6 18 20 11 5 1 8 21 9 14 6 5 21 11 6 4 2 3 5 3 5 4 11 6 7 12 8 6 7 7 9 8 5 34 31 64 27 17 8 3 6 6 5 5 3 3 4 3 3 6 24 5 5 3 4 3 1 2 5 7 6 8 9 5 2 2 3 10 6 9 16 3 1 7 3 4 2 2 2 2 13 2 3 15 3 2 8 3 5 8 2 4 4 2 2 3 2 3 3 2 4 18 7 2 3 2 2 1 2 3 4 30 14 5 3 2 2 4 11 2 3 3 2 5 3 8 13 9 5 6 28 54 7 1 2 2 12 34 14 27 55 11 3 11 32 20 17 20 46 15 55 4 4 4 4 1 6 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 1 1 3 3 5 13 12 27 86 29 17 8 3 3 2 2 2 2 1 1 1 1 1 2 2 2 7 58 6 5 7 12 100 10 8 9 4 5 65 32 9 6 3 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 95 95 s 1H | 79 79 m 2H | 76 75 dd 1H J 13 79 | 74 74 m 3H | 73 72 m 1H | 70 69 td 1H J 15 76 | 69 68 dd 1H J 14 79 | 47 47 t 2H J 9 | 41 41 s 2H | 41 40 s 2H | 39 39 s 3H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1 | ir: 4 7 11 6 6 8 3 8 8 18 59 100 24 4 2 4 5 5 2 8 8 4 1 2 2 2 4 6 6 2 1 5 10 23 9 5 3 1 2 8 9 10 4 2 2 3 5 4 7 2 1 3 3 11 14 3 5 4 5 2 2 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 2 3 4 2 1 1 2 2 8 4 1 2 5 11 3 2 1 4 10 15 18 13 2 1 1 1 1 0 0 1 3 1 0 8 16 37 5 5 3 2 2 3 2 1 6 6 6 4 0 1 1 1 0 1 2 10 8 2 1 2 3 7 12 24 3 10 10 9 3 1 1 13 20 4 2 1 2 16 29 10 3 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 0 0 0 0 1 0 1 1 0 1 0 1 1 1 1 1 1 1 1 1 2 2 7 12 8 10 24 18 3 3 3 3 1 1 1 1 1 1 0 1 1 0 1 1 1 2 2 1 4 15 11 19 29 34 27 3 3 2 1 1 1 1 2 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 96 dq 1H J 25 70 | 72 72 dt 2H J 9 75 | 72 71 m 2H | 36 36 d 2H J 9 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CC(c2c[nH]c3ccc(Br)cc23)C(=O)N1 | ir: 4 4 5 6 5 4 4 2 2 3 4 2 2 4 6 5 2 10 7 20 16 8 7 6 3 11 14 5 3 5 6 2 2 6 7 3 5 5 4 1 3 12 14 46 37 4 57 23 5 3 3 3 16 40 24 5 16 25 4 32 25 4 7 11 7 4 19 16 6 6 24 4 2 3 4 9 7 4 3 2 2 3 3 2 3 2 2 2 2 4 6 4 4 4 9 8 5 4 2 5 15 19 7 7 13 12 7 6 19 5 3 7 3 10 24 29 7 4 27 4 3 3 5 7 3 5 12 26 7 4 2 3 7 9 6 3 3 3 3 3 4 7 3 23 6 2 65 2 2 4 3 5 9 20 10 6 6 3 17 47 21 12 5 6 4 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 4 5 12 5 5 5 5 7 8 8 7 15 25 15 38 16 27 31 12 6 4 6 3 3 3 3 2 2 3 4 3 4 3 2 2 3 0 100 11 26 27 16 6 4 2 3 3 3 2 3 3 3 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 96 96 s 1H | 92 91 d 1H J 73 | 79 79 d 1H J 26 | 75 74 m 1H | 73 73 d 1H J 73 | 73 72 dd 1H J 25 74 | 42 41 td 1H J 7 59 | 31 31 dd 1H J 58 160 | 28 27 dd 1H J 58 160 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)NC(=O)[C@@H]1CC(=NOCc2ccccc2)CN1C(=O)COc1ccccc1 | ir: 3 5 4 5 8 8 13 7 11 3 2 4 5 2 1 3 4 2 3 4 7 4 9 8 9 4 3 9 15 12 8 14 11 9 10 7 7 5 5 11 31 25 31 11 9 9 14 8 6 2 4 8 5 5 3 7 5 4 3 10 5 1 5 6 7 5 9 8 12 32 9 2 2 2 4 5 2 4 7 5 2 1 2 3 1 2 3 3 8 11 6 5 4 5 3 4 2 8 22 3 1 3 5 6 5 5 4 3 1 3 5 3 2 3 4 3 1 4 5 5 3 5 15 7 5 4 4 5 3 4 7 5 7 15 16 15 10 3 3 3 5 12 10 30 16 100 64 39 8 13 13 6 5 4 3 1 1 3 3 2 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 1 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 2 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 3 2 4 6 5 3 2 4 5 5 7 7 42 21 31 77 43 6 8 5 2 0 3 4 2 0 2 4 2 1 3 3 2 1 3 4 1 6 20 22 31 34 9 4 5 2 3 2 1 2 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 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; 1HNMR: 74 73 m 5H | 73 73 m 3H | 70 69 m 3H | 67 66 s 1H | 51 51 d 2H J 8 | 47 46 m 2H | 45 44 ddd 1H J 16 37 56 | 43 43 d 1H J 126 | 42 42 dd 1H J 17 127 | 31 30 dd 1H J 39 148 | 29 28 dd 1H J 56 148 | 13 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | ir: 2 7 10 5 0 8 17 5 1 4 7 5 4 11 18 7 3 5 8 5 3 7 7 3 3 9 6 3 4 9 8 3 4 8 5 2 3 5 4 4 11 21 17 7 5 8 5 1 4 11 7 0 3 7 4 0 4 7 4 1 6 13 4 8 21 46 15 12 15 19 9 6 12 11 15 7 10 12 10 19 50 47 73 76 47 21 15 9 14 26 50 17 9 14 7 16 9 5 3 4 7 5 12 11 6 4 2 3 5 3 2 3 5 4 2 5 13 13 12 10 9 8 3 7 7 6 2 5 6 7 5 6 11 16 8 6 5 3 3 5 6 11 14 15 7 2 3 5 5 4 4 4 3 1 2 4 3 1 2 5 4 3 5 5 5 4 7 16 15 7 4 9 6 3 4 5 3 1 4 5 3 1 4 5 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 3 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 7 6 4 3 5 4 2 3 5 3 3 4 6 8 22 15 8 12 49 66 12 7 1 5 8 6 67 100 6 4 3 3 3 3 2 3 3 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 1 3 4 3 1 3 4; 1HNMR: 67 66 s 1H | 66 65 s 2H | 30 29 s 6H | 14 14 s 18H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C/C=C(/C)CCC=C(C)C | ir: 15 5 7 10 10 5 2 17 10 32 9 7 5 13 14 9 15 10 9 23 11 13 8 21 3 4 1 2 2 1 1 1 1 0 1 2 2 1 2 9 8 9 3 4 5 2 4 11 6 10 3 2 2 3 4 3 3 4 9 10 13 34 34 15 15 10 16 7 7 4 14 13 13 15 23 16 7 5 6 3 10 23 100 73 32 12 76 81 47 28 7 20 10 6 5 13 24 35 30 17 10 27 16 8 12 8 7 5 11 20 13 6 3 5 4 5 9 27 17 14 7 10 10 11 3 7 8 5 4 9 6 11 25 16 16 11 8 6 8 3 2 2 2 1 1 1 1 1 1 2 1 0 1 2 1 2 6 8 26 21 5 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 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 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 1 1 2 1 0 1 2 1 0 1 2 3 5 9 6 4 3 6 7 4 5 2 8 4 2 18 47 48 30 86 17 13 11 3 3 2 3 3 1 2 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 53 52 ddq 1H J 17 35 67 | 52 51 dddt 1H J 18 29 66 95 | 33 32 dp 2H J 11 49 | 27 26 q 4H J 65 | 22 21 m 2H | 21 21 s 2H | 17 16 ddt 6H J 11 23 43 | 16 16 dq 3H J 13 22 | 11 10 t 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](CCC(=O)Cl)[C@H]1CC[C@H]2[C@@H]3C(OC=O)CC4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C | ir: 10 10 9 9 5 10 4 10 7 8 8 5 14 12 11 3 8 9 6 5 6 8 6 2 2 6 7 6 8 8 5 4 7 13 9 7 3 1 2 4 5 3 3 3 3 6 2 3 3 3 3 5 5 1 3 2 6 7 6 8 1 5 6 9 3 5 7 12 9 9 9 7 6 4 3 5 4 7 6 5 5 5 15 12 28 100 86 7 5 6 4 10 7 6 8 5 4 3 1 4 8 4 6 8 52 10 4 21 18 9 5 7 5 10 6 8 13 25 13 12 14 11 18 15 14 13 4 7 9 5 4 4 4 6 10 18 14 15 7 12 7 5 4 2 4 1 2 5 2 2 1 7 49 89 5 0 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 9 16 6 6 7 5 31 10 13 30 59 12 7 6 4 2 2 1 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 d 1H J 18 | 80 80 t 2H J 18 | 51 50 dtdd 1H J 18 26 45 90 | 48 47 m 1H | 46 45 tp 1H J 15 71 | 29 28 dt 1H J 66 143 | 28 27 dt 1H J 66 143 | 21 20 m 1H | 20 19 m 2H | 20 19 dt 1H J 68 137 | 19 14 m 13H | 14 12 m 5H | 9 9 d 3H J 15 | 9 8 m 3H | 8 7 d 3H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(C)ccc(Br)c1O | ir: 5 3 2 3 9 14 9 4 2 2 2 2 1 5 3 2 3 5 6 4 4 1 1 2 2 2 2 2 2 1 2 2 3 3 2 2 1 1 3 3 1 1 2 1 1 1 1 2 5 1 1 2 10 2 6 1 1 1 1 2 2 1 1 3 3 3 2 3 10 6 4 3 1 1 2 6 2 4 6 5 13 7 58 42 3 4 1 1 1 2 11 7 1 1 1 1 1 1 0 1 18 6 2 1 9 4 1 1 1 1 3 9 9 1 3 2 3 3 3 2 1 1 1 1 0 1 3 4 5 9 2 1 1 1 1 1 2 2 4 9 9 7 8 3 6 6 4 4 10 3 3 4 17 22 2 0 1 1 6 10 1 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 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 0 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 2 2 3 1 2 1 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 4 9 5 10 15 10 6 4 2 1 2 5 100 55 2 3 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 75 74 d 1H J 75 | 69 69 dq 1H J 11 75 | 39 39 s 3H | 26 25 d 4H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCn1c(=O)n(CCCOC)c(=O)c2c1ncn2Cc1ccccc1 | ir: 3 5 6 9 6 4 6 5 0 4 7 6 3 5 8 6 5 9 6 4 6 4 4 2 1 3 3 2 1 12 4 11 4 15 9 4 3 11 28 18 17 19 14 15 11 13 22 3 4 7 4 1 4 10 11 12 15 7 13 3 7 7 5 3 6 16 15 4 12 10 7 4 6 5 7 2 4 11 6 1 3 3 2 2 4 4 2 1 5 26 6 9 17 6 4 7 11 29 17 14 7 4 3 3 9 4 13 6 19 29 68 61 22 19 23 24 73 25 43 26 12 28 24 21 16 25 2 31 9 6 4 6 11 5 1 32 6 3 2 3 3 4 5 44 52 14 11 10 9 4 70 11 11 2 3 3 2 1 2 15 2 0 2 4 2 1 2 3 2 1 2 3 2 0 2 4 2 0 2 4 1 0 2 3 1 0 2 3 1 1 3 3 1 1 2 3 1 1 3 3 1 1 2 3 1 1 3 3 1 2 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 4 2 1 2 3 1 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 3 1 3 7 11 3 6 14 12 23 12 8 10 10 22 17 12 64 61 25 39 68 33 36 100 19 15 8 4 2 5 6 3 2 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 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3; 1HNMR: 80 80 t 1H J 9 | 73 72 m 3H | 72 71 ddt 2H J 9 16 68 | 55 55 q 2H J 9 | 41 40 t 2H J 77 | 39 39 t 2H J 67 | 35 34 t 2H J 65 | 33 33 s 2H | 20 19 p 2H J 66 | 18 17 tt 2H J 68 78 | 15 14 h 2H J 73 | 10 10 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1=C(OC)C(=O)C(Cc2ccc(O)c(C(=O)N[C@H](C)c3ccccc3)c2)=C(C)C1=O | ir: 3 3 8 7 6 5 2 2 4 3 3 3 3 7 3 3 2 3 3 5 7 10 10 5 8 12 7 4 4 8 16 12 15 19 15 13 3 5 5 9 8 31 12 13 53 50 27 4 6 4 4 4 3 11 9 4 7 5 2 2 2 1 1 2 2 4 10 5 6 4 2 2 4 3 1 1 2 4 4 1 4 9 5 2 3 2 2 4 27 11 7 9 2 2 4 3 3 16 15 9 12 2 1 1 8 9 4 1 1 7 15 26 7 2 1 2 3 7 4 12 12 2 3 5 2 6 5 3 5 2 1 1 2 1 2 21 2 2 1 1 4 14 5 20 22 12 64 5 8 70 13 38 8 2 2 3 2 2 3 1 1 1 1 1 3 0 0 0 0 0 0 0 0 0 1 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 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 1 1 2 1 1 1 1 2 2 1 2 2 4 1 4 9 16 11 30 35 21 28 55 100 16 13 2 1 2 2 1 0 1 2 0 0 2 2 1 2 6 7 7 34 47 9 5 2 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 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; 1HNMR: 79 79 dt 1H J 8 20 | 73 72 m 7H | 72 72 ddt 1H J 8 19 86 | 69 69 d 1H J 87 | 52 51 dq 1H J 58 81 | 39 39 s 5H | 37 37 h 2H J 9 | 22 22 t 3H J 10 | 15 15 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CNc2cc(O)ccc2C)n(C)n1 | ir: 4 4 8 13 21 30 32 22 49 13 7 8 7 4 5 8 4 2 8 27 12 3 2 2 2 5 10 7 4 3 2 2 3 2 5 2 2 2 4 4 2 1 2 1 2 1 1 2 1 2 2 4 9 12 4 11 4 2 2 3 2 2 2 3 3 16 13 10 8 14 6 4 3 2 3 4 3 6 9 75 24 6 5 3 1 1 2 16 25 6 4 1 1 2 2 1 3 2 3 6 4 10 4 1 1 1 1 1 2 5 1 2 3 2 3 7 11 9 14 2 2 8 6 4 4 4 5 3 4 7 7 7 5 5 20 6 6 6 2 3 3 21 9 2 2 5 6 100 8 1 3 21 14 4 35 18 10 14 3 0 1 1 9 7 1 3 1 0 1 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 2 3 6 6 3 3 9 6 6 15 23 28 21 7 6 2 0 9 96 10 4 2 2 2 2 2 1 1 1 4 5 6 8 13 18 40 26 37 19 13 6 3 2 3 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 70 69 dq 1H J 10 84 | 63 63 dd 1H J 21 85 | 63 62 t 1H J 49 | 60 60 d 1H J 22 | 60 59 m 1H | 46 46 m 3H | 37 37 s 3H | 22 22 s 3H | 22 22 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2oc(=O)cc(NC3CCN(Cc4cccc(O)c4)CC3)c2c1 | ir: 11 7 4 2 6 6 11 8 9 4 4 7 12 4 2 3 2 2 1 2 2 2 2 3 1 1 4 1 2 1 2 3 2 1 1 1 1 5 2 2 2 2 1 1 1 4 11 6 3 1 2 1 2 7 7 5 1 1 1 2 1 0 2 5 4 8 16 5 10 8 5 6 3 0 3 4 8 5 4 10 13 13 25 46 7 3 4 11 3 7 6 2 2 2 1 3 1 2 3 1 3 13 2 1 2 1 4 9 2 5 2 4 8 9 3 3 2 7 8 3 6 1 1 2 3 4 4 3 1 3 3 3 2 3 4 4 2 11 6 2 5 3 7 10 2 2 16 23 2 1 6 9 6 5 4 8 1 1 1 4 8 100 13 2 4 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 2 1 1 1 1 1 2 2 2 2 2 3 4 3 2 4 9 22 66 14 11 11 2 3 1 3 12 16 3 2 2 2 1 1 1 2 1 2 2 1 3 17 27 36 12 11 4 2 3 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 83 83 s 1H | 73 73 d 1H J 20 | 72 71 m 3H | 70 70 ddq 1H J 10 21 79 | 68 67 m 2H | 64 63 d 1H J 71 | 56 55 s 1H | 37 36 dp 1H J 41 71 | 36 35 t 2H J 8 | 28 27 ddd 2H J 56 83 128 | 25 24 ddd 2H J 55 82 127 | 24 24 s 3H | 20 19 dddd 2H J 42 56 84 127 | 17 16 dddd 2H J 42 55 82 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2cc(Nc3nc(N[C@@H]4CC[C@@H](C(N)=O)C4)ncc3N)ccc2n1 | ir: 7 10 12 7 8 18 11 18 10 10 6 7 14 12 15 8 20 18 21 20 35 16 8 14 9 7 11 7 7 8 8 9 9 18 13 8 7 11 16 15 12 28 9 16 12 8 9 8 7 7 6 6 7 7 7 7 9 11 22 9 6 7 10 6 6 6 6 7 16 6 6 6 7 6 7 6 7 7 6 6 7 9 9 6 6 5 5 6 6 5 6 5 6 8 14 7 6 6 6 10 15 7 10 7 9 8 9 7 7 9 14 7 8 7 6 7 7 5 6 6 8 8 6 6 6 8 6 7 8 6 6 6 6 7 6 7 10 6 7 9 10 7 6 8 33 8 11 36 15 0 45 4 8 11 13 100 16 24 22 9 6 6 8 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 6 6 5 6 6 7 7 6 6 6 6 7 5 7 9 6 7 10 9 7 6 6 5 6 6 5 5 5 5 5 5 5 6 7 8 9 65 6 6 6 8 10 34 25 14 12 14 44 57 12 7 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 92 91 s 1H | 82 81 s 1H | 81 81 t 1H J 21 | 80 80 dd 1H J 21 79 | 77 76 d 1H J 81 | 76 76 dd 1H J 22 81 | 73 72 dd 1H J 9 80 | 64 63 s 2H | 56 56 d 1H J 73 | 51 50 s 2H | 44 43 m 1H | 27 27 d 3H J 7 | 25 24 dddtt 1H J 8 19 35 44 71 | 23 22 m 1H | 21 19 m 4H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21 | ir: 1 1 2 6 1 1 1 5 1 1 2 1 0 1 2 2 12 3 4 1 6 16 3 1 0 2 2 1 0 4 3 21 12 10 7 5 6 30 100 8 7 10 3 9 1 2 1 0 1 2 3 1 1 4 2 3 5 5 1 0 1 3 3 2 2 2 3 7 5 9 3 3 5 10 1 1 3 14 1 1 2 2 2 1 1 2 0 1 10 5 2 1 2 2 1 1 3 5 1 1 2 2 0 3 5 2 5 23 5 2 0 2 34 26 6 2 5 5 34 7 7 13 2 4 2 2 0 3 3 2 2 12 12 2 1 2 3 1 1 5 4 3 5 11 32 2 2 3 2 21 3 3 3 2 18 22 21 6 4 35 12 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 6 11 6 3 3 4 10 21 4 3 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 96 96 d 1H J 18 | 91 91 t 1H J 17 | 89 88 d 1H J 16 | 87 86 t 1H J 17 | 82 82 t 1H J 17 | 82 82 s 1H | 17 17 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(F)c1cc(=O)nc2n1C[C@@H](COc1ccc(C3CCCCC3)cc1)O2 | ir: 3 10 19 9 3 16 26 65 60 16 21 12 1 15 17 11 9 17 15 7 7 23 22 7 5 14 18 12 5 13 13 4 4 13 13 3 6 20 28 45 9 15 9 5 8 14 11 3 7 14 11 18 32 17 32 22 20 27 13 8 13 13 11 6 12 14 24 80 100 41 15 1 15 24 8 2 11 14 5 3 11 12 4 3 11 14 25 10 30 19 5 4 14 12 5 6 15 15 3 8 32 12 2 13 17 12 10 12 22 13 3 14 38 29 10 15 46 30 10 15 17 15 13 27 23 14 14 28 31 20 10 10 13 8 7 16 14 8 5 10 29 39 6 14 19 63 46 29 29 16 10 19 17 4 7 12 11 5 7 16 25 32 28 14 8 1 6 12 7 0 7 14 7 0 7 13 6 2 8 13 6 2 8 12 5 2 9 11 5 3 9 11 4 3 9 10 4 4 10 10 4 4 10 10 3 5 11 9 3 5 11 9 3 5 11 8 2 6 12 8 2 6 12 8 1 7 12 7 1 7 12 7 1 8 12 6 2 8 12 6 2 8 11 5 3 8 11 5 3 9 10 5 4 9 10 4 4 10 10 4 5 10 9 4 5 11 9 4 6 12 14 6 9 12 14 8 10 15 11 6 17 27 18 17 40 51 39 31 62 72 23 10 10 12 8 4 8 10 6 3 8 11 6 4 8 10 5 4 9 10 5 4 9 9 5 5 10 9 4 5 10 9 4 5 10 8 3 6 10 8 3 6 11 8 3 6 11 7 3 7 11 7 2 7 11 7 3 7 11 6 3 8 11 6 3 8 10 6 4 8 10 5 4 8 10 5 4 9 9 5 5 9 9 5 5 9 9 4 5 10 8 4 6 10 8 4 6 10 8 3 6 10 7 3 6 11 7 3 7 11; 1HNMR: 71 71 m 2H | 68 68 m 2H | 60 60 d 1H J 22 | 50 49 m 1H | 44 44 dd 1H J 44 123 | 42 41 m 2H | 41 40 dd 1H J 26 102 | 27 26 m 1H | 19 18 m 8H | 17 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)CBr | ir: 2 24 7 5 2 2 1 1 1 1 1 1 2 3 2 1 0 1 3 3 1 3 10 3 12 7 1 5 15 8 17 11 12 9 16 3 6 16 7 7 20 10 9 2 3 2 2 2 2 2 3 2 2 2 2 3 5 4 2 1 2 1 3 3 2 12 5 1 3 3 1 1 1 11 2 1 1 5 1 1 1 1 1 2 1 0 1 1 7 5 3 2 1 1 2 2 1 6 4 2 1 2 1 2 4 10 7 19 8 10 1 2 9 3 4 3 3 2 7 11 7 5 8 7 8 4 5 4 5 18 4 4 7 5 3 3 3 2 2 3 7 19 100 17 10 97 26 15 4 71 6 5 1 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 1 1 1 4 7 3 2 2 5 3 2 6 2 29 13 3 56 11 4 2 1 2 1 1 0 1 1 1 0 1 0 1 2 2 3 3 2 3 3 24 32 30 16 10 3 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; 1HNMR: 80 79 d 1H J 95 | 74 73 m 5H | 65 65 t 1H J 69 | 51 51 s 2H | 44 43 dddd 2H J 16 31 70 110 | 41 40 d 1H J 132 | 40 39 d 1H J 132 | 39 38 m 2H | 37 36 m 1H | 36 35 m 1H | 22 22 m 1H | 20 18 m 4H | 9 9 ddd 6H J 15 70 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)Cc2cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O | ir: 2 2 4 3 2 4 2 6 6 4 4 2 6 4 4 2 2 5 6 4 2 3 3 2 1 2 3 2 2 6 7 8 10 5 7 16 12 7 11 12 13 22 10 2 3 8 12 13 54 82 41 20 13 7 8 15 11 6 11 5 5 3 4 9 6 5 6 11 16 8 28 11 5 4 3 4 4 3 2 1 2 2 1 1 2 5 3 4 16 10 6 5 18 18 16 7 5 5 9 24 21 20 37 29 16 6 1 3 4 3 1 2 2 2 2 4 3 5 6 8 12 10 8 6 10 14 12 8 2 8 14 4 11 3 5 4 22 40 19 22 14 7 4 8 3 2 3 2 4 5 26 11 56 21 20 18 9 3 4 55 11 10 2 5 2 0 2 3 2 0 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 1 1 3 1 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 4 1 2 3 2 1 5 5 2 1 3 5 3 12 14 26 50 29 49 11 5 2 4 4 3 1 2 3 1 3 5 5 2 0 2 2 1 1 3 3 1 2 9 29 100 59 5 3 3 1 2 2 1 1 1 1 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 3 3 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 81 80 m 2H | 75 74 dt 2H J 8 88 | 66 66 d 1H J 9 | 51 51 d 2H J 9 | 28 28 d 2H J 7 | 13 13 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C)C(=O)[C@@H]1N=CO[C@H]1c1ccncc1 | ir: 11 4 11 18 3 2 2 2 2 9 3 3 3 5 4 6 3 4 4 5 7 8 4 8 2 2 3 2 4 15 3 3 4 2 2 19 5 1 1 1 1 1 2 8 8 3 3 3 2 0 2 2 1 0 1 1 1 2 2 1 1 1 1 4 9 3 2 3 2 3 9 52 17 3 9 2 1 1 2 1 1 0 5 3 2 4 43 41 24 22 7 2 1 1 1 1 2 3 7 3 3 1 1 1 1 8 5 6 3 4 6 35 24 7 3 5 1 3 2 1 1 2 2 2 2 2 4 2 1 4 2 3 1 2 2 2 3 3 1 1 1 1 1 4 3 4 32 100 5 2 3 4 7 3 2 0 0 1 2 8 29 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 2 5 3 3 7 8 6 7 7 7 4 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 86 86 m 2H | 76 76 t 1H J 17 | 75 74 dt 2H J 8 36 | 57 57 m 1H | 49 49 dd 1H J 18 88 | 34 33 m 2H | 29 29 s 2H | 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. |
O=C1COc2ncc(Br)cc2N1 | ir: 2 2 1 2 2 2 2 3 2 9 7 3 1 3 21 16 25 4 3 2 2 1 1 2 2 4 3 5 25 71 34 100 22 6 3 5 13 8 10 17 4 6 2 3 2 1 2 3 2 12 8 6 8 5 3 7 2 0 2 3 4 1 2 3 3 4 20 16 10 3 2 2 1 1 2 2 1 1 2 2 1 1 2 3 2 3 4 2 3 4 7 11 13 13 5 2 1 2 11 11 6 1 2 5 9 5 4 4 0 1 3 2 0 2 3 2 0 3 15 7 15 8 2 3 2 2 3 6 8 55 4 3 3 3 17 9 15 2 1 2 2 1 2 3 2 2 3 37 34 20 15 21 20 5 43 77 4 2 2 3 20 70 20 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 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 1 1 1 2 1 1 1 2 2 1 2 7 3 2 1 2 2 1 3 5 4 8 15 4 10 4 3 2 3 1 2 2 2 1 2 2 2 2 2 2 2 2 3 6 10 6 28 24 22 10 10 10 4 2 3 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 92 92 s 1H | 85 84 d 1H J 16 | 81 81 d 1H J 16 | 48 48 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CN(S(C)(=O)=O)CCC1=O | ir: 17 26 4 16 16 15 7 5 6 8 7 2 4 3 4 6 16 21 5 5 2 2 2 1 2 2 4 6 4 10 6 5 5 12 2 2 4 3 6 2 2 3 2 1 2 2 2 1 1 3 1 1 1 2 3 4 2 3 11 11 5 3 2 1 5 8 10 11 14 17 8 4 3 4 1 1 2 3 2 5 7 42 33 26 9 10 7 41 100 94 15 6 1 3 8 5 3 4 10 27 8 11 9 13 11 22 15 15 13 5 7 2 3 3 7 3 2 3 7 6 7 13 13 9 8 19 5 7 9 5 7 9 6 3 3 6 4 1 3 5 6 1 10 36 77 15 6 6 3 3 2 0 0 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 2 2 2 2 1 4 3 3 3 2 2 6 3 11 30 27 27 8 9 2 1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 37 37 s 3H | 36 35 m 2H | 34 33 m 3H | 29 28 ddd 1H J 47 68 135 | 28 27 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc(-c2cscn2)cc1 | ir: 7 5 1 5 5 3 3 5 6 4 8 12 13 16 18 11 9 5 1 5 6 1 1 4 4 1 1 4 4 1 1 4 4 5 4 6 5 3 14 11 9 5 2 6 4 2 6 11 10 5 12 21 21 5 20 86 27 6 4 6 3 0 3 6 2 0 3 6 4 16 21 10 3 4 6 7 3 2 4 5 4 5 41 10 6 10 13 13 14 4 9 7 4 2 7 5 2 32 13 28 4 8 10 13 2 6 8 6 4 3 6 4 1 3 5 5 3 12 9 3 1 7 8 7 3 10 18 7 12 4 6 4 7 34 10 4 3 3 4 2 1 3 4 2 2 5 5 2 10 17 5 3 13 7 4 1 2 4 3 1 2 4 3 0 6 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 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 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 3 3 1 2 4 3 2 3 5 3 2 4 8 11 34 69 100 39 66 16 9 3 3 5 6 3 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 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 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 89 88 d 1H J 16 | 77 76 m 2H | 76 76 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn2cccc2c(-c2ccc(F)cc2)c1CO | ir: 3 3 3 8 6 3 4 3 3 7 7 8 9 23 7 1 0 3 6 1 0 2 2 1 1 1 1 0 6 6 2 1 2 17 29 5 33 24 7 9 2 3 22 2 2 18 100 55 6 6 5 5 7 21 64 14 11 28 11 9 5 8 8 19 5 6 1 5 13 12 7 2 4 3 4 3 3 4 4 6 22 6 9 15 30 54 39 82 41 20 19 4 8 11 9 13 13 6 5 2 2 5 2 1 4 6 2 1 1 1 1 1 1 1 1 2 3 4 2 3 3 2 3 5 17 7 7 3 6 6 9 4 4 6 5 2 1 3 1 1 2 2 10 12 12 41 29 79 11 11 7 19 18 4 49 3 1 1 1 1 1 1 1 3 1 1 2 4 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 0 1 0 1 1 1 1 0 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 2 1 1 1 2 4 4 2 2 2 3 2 2 3 3 5 5 7 10 21 36 32 61 42 35 26 21 21 9 4 26 38 4 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 17 54 | 74 74 m 2H | 72 72 m 2H | 70 70 dd 1H J 16 57 | 68 68 t 1H J 55 | 47 47 d 2H J 52 | 40 40 t 1H J 52 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)CC(=O)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 | ir: 7 16 5 6 6 8 9 9 18 16 8 6 4 15 1 2 2 1 2 5 12 6 14 3 2 2 1 1 2 7 25 14 10 4 4 8 3 6 9 5 46 15 11 3 7 4 3 3 2 2 1 1 1 1 2 1 1 1 1 1 2 5 3 6 2 2 1 5 16 8 3 3 3 7 7 2 3 4 5 3 1 1 1 1 1 1 1 4 18 24 5 4 1 3 2 1 0 32 13 2 3 5 2 1 1 1 2 2 2 3 4 9 21 8 8 42 20 6 3 4 13 6 8 5 5 3 4 3 3 4 7 7 7 11 20 28 6 6 3 6 12 8 30 66 15 24 100 15 9 2 2 10 12 4 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 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 3 2 2 2 4 6 9 4 3 4 8 6 7 25 27 40 44 59 21 15 4 2 3 4 2 1 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 72 m 12H | 52 51 m 2H | 39 38 t 1H J 78 | 33 32 ddt 1H J 8 79 137 | 31 30 ddt 1H J 8 79 138 | 25 24 d 1H J 168 | 24 23 d 1H J 168 | 10 10 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(c1ccccc1F)C1CCC1 | ir: 1 3 2 1 1 2 7 3 3 2 2 1 1 2 3 2 1 2 2 1 2 2 3 2 2 4 3 4 3 2 2 2 2 2 2 3 4 4 3 4 3 21 74 15 2 4 2 0 2 9 7 5 4 4 2 0 2 4 10 5 5 11 4 6 15 10 11 25 20 33 5 4 23 7 35 18 3 13 19 9 5 8 6 7 7 7 1 3 4 4 10 9 3 5 3 2 3 2 1 2 5 8 7 3 3 2 1 2 6 4 2 3 7 5 2 2 3 2 3 2 3 5 20 16 7 6 6 12 13 13 17 36 100 61 20 11 8 20 16 6 9 4 3 3 2 2 2 4 13 3 2 2 2 1 1 3 2 1 3 4 2 1 1 2 2 1 2 2 2 1 1 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 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 1 2 2 1 1 3 2 1 1 3 2 1 3 6 6 1 3 4 4 1 5 10 23 39 31 18 3 3 3 2 3 2 3 5 8 11 11 17 71 23 11 6 7 5 16 22 47 8 4 2 2 2 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 74 73 dddd 1H J 7 19 35 85 | 73 72 m 2H | 72 72 m 1H | 41 40 m 1H | 23 22 dp 1H J 49 75 | 22 21 d 2H J 50 | 18 17 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C(=O)OCOC(=O)N1CCOCC1 | ir: 12 15 23 8 38 19 10 19 12 23 12 13 12 6 3 13 21 15 33 15 8 5 3 5 6 3 3 5 6 4 3 6 6 3 2 5 4 1 3 5 5 2 3 5 4 2 5 7 5 4 4 6 4 1 8 8 4 2 6 8 5 7 7 8 8 3 11 10 11 7 13 17 30 16 27 15 8 6 7 6 3 2 4 5 2 2 5 5 3 4 6 5 4 5 16 30 16 9 7 5 2 4 6 4 2 3 6 4 2 8 12 30 18 11 10 9 4 13 25 12 8 8 9 9 12 6 9 9 13 66 29 13 17 9 8 18 6 9 5 3 2 5 6 3 3 6 6 52 16 20 100 61 0 8 5 1 4 7 4 1 3 6 4 1 3 6 3 1 3 6 3 0 3 6 3 1 3 5 3 1 3 5 3 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 5 3 4 7 5 2 4 8 6 2 5 6 5 22 5 8 11 9 9 6 5 2 10 8 7 5 4 7 4 3 5 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 3 2 3 4 3 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 5 3 1; 1HNMR: 59 59 s 2H | 59 58 dq 1H J 9 17 | 56 56 dt 1H J 14 29 | 38 37 dd 4H J 43 55 | 37 36 dd 4H J 43 54 | 19 19 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 | ir: 0 1 1 1 1 0 1 1 0 1 0 1 2 13 4 1 0 2 1 3 0 4 15 30 38 25 5 4 2 1 1 0 1 2 1 2 0 1 1 1 0 1 6 2 1 0 0 2 1 3 3 0 2 10 11 3 1 0 0 1 0 0 0 0 1 0 3 11 3 1 1 1 0 1 8 5 2 8 65 5 1 1 1 1 0 0 0 0 1 2 3 5 6 2 2 4 2 4 2 2 4 1 1 1 0 1 6 1 1 0 0 0 0 1 5 4 1 0 0 1 2 1 1 3 1 0 0 1 1 3 1 1 1 0 2 15 2 3 1 10 4 5 8 7 3 1 1 11 5 2 2 7 2 1 3 0 0 1 2 0 0 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 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 2 3 3 2 10 17 11 18 5 3 1 0 1 1 12 100 9 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 1H | 76 75 dd 1H J 13 64 | 75 75 d 1H J 23 | 73 72 m 3H | 72 71 ddt 1H J 9 18 74 | 71 70 td 1H J 13 67 | 58 57 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)c2c(=O)[nH]c(-c3ccccn3)nc2c1 | ir: 1 1 1 2 3 1 0 3 2 1 1 2 3 1 0 1 1 1 1 3 3 2 2 2 3 2 1 3 2 1 1 2 2 3 5 7 1 1 5 15 20 2 1 3 3 1 1 3 14 100 58 5 2 3 4 5 2 1 2 2 2 2 2 10 7 13 17 22 7 5 5 2 5 2 2 2 2 1 3 4 3 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 2 5 1 1 2 3 4 2 3 2 2 2 2 2 1 1 2 2 1 1 1 2 10 14 6 1 2 12 10 3 1 2 4 4 1 0 2 2 5 3 2 2 0 1 3 4 6 2 9 8 3 1 7 38 63 4 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 6 37 16 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 8 27 10 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; 1HNMR: 86 86 dd 1H J 17 43 | 81 80 dd 1H J 14 71 | 80 80 ddd 1H J 14 42 73 | 77 76 td 1H J 17 73 | 70 70 d 1H J 20 | 65 65 d 1H J 22 | 39 39 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cn(-c2cnc(C(F)(F)F)s2)nc1Cl | ir: 0 1 1 1 1 1 1 3 2 1 1 1 0 0 1 1 1 2 2 1 0 1 0 0 0 1 1 1 1 4 1 0 6 2 1 1 0 1 1 1 1 1 5 1 1 1 1 1 0 0 2 0 1 1 1 0 1 1 1 3 5 1 1 2 1 1 1 0 0 1 0 0 1 1 2 1 1 2 3 1 1 1 0 1 3 12 9 4 2 2 2 1 2 1 1 4 3 1 1 8 4 7 3 6 1 1 1 1 10 3 1 1 0 0 0 0 1 9 4 1 2 2 1 1 1 2 1 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 1 0 0 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 2 1 1 1 1 1 1 1 1 3 5 2 3 14 11 100 1 0 1 2 1 7 3 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 79 78 t 1H J 9 | 48 48 dd 2H J 9 59 | 31 31 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2nc(N)sc2-c2ccnc(F)c2)c1 | ir: 3 6 11 15 11 6 5 6 8 6 4 3 7 10 6 6 4 7 4 10 7 3 6 8 11 3 3 2 5 3 5 11 14 5 6 1 2 3 2 2 1 4 5 1 6 4 6 14 2 3 2 1 1 2 1 0 1 4 1 4 1 4 2 4 5 20 18 10 13 6 3 9 13 8 7 2 12 5 1 3 3 3 2 2 2 2 12 11 3 4 6 5 5 3 1 3 2 1 1 2 2 1 10 1 2 1 1 1 5 2 0 2 3 16 1 1 2 1 0 2 2 2 0 11 3 5 4 4 4 6 2 3 1 1 1 8 5 2 1 2 12 2 1 3 2 3 3 22 14 40 58 62 16 10 3 7 4 1 2 6 21 6 2 2 1 1 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2 0 1 2 2 0 2 2 1 1 4 10 6 58 11 5 5 2 2 2 1 1 1 2 2 1 2 2 4 2 6 3 72 9 4 3 1 1 1 1 2 4 9 84 100 11 2 2 0 1 1 1 1 2 3 2 3 3 4 3 1 3 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 83 t 1H J 49 | 76 75 dd 1H J 22 50 | 75 75 ddd 1H J 12 21 84 | 75 74 dd 1H J 77 84 | 73 73 t 1H J 21 | 72 71 m 2H | 56 56 s 2H | 24 24 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2ncc(C(F)(F)F)cc2s1 | ir: 2 8 5 2 12 3 8 8 2 1 1 0 3 2 2 2 25 44 44 2 1 4 3 2 8 13 1 0 1 1 1 5 4 5 6 19 38 12 7 6 4 1 1 3 1 0 0 1 0 1 2 9 20 10 3 2 1 0 1 2 1 1 2 2 1 0 4 30 5 1 2 23 18 3 2 2 1 2 9 5 2 4 2 16 7 3 1 1 1 1 1 1 2 5 23 2 2 2 100 30 1 3 8 2 0 2 1 2 6 18 3 3 7 60 21 11 10 7 21 4 2 2 3 2 1 53 25 5 17 45 22 1 1 1 1 0 0 0 1 0 1 1 13 54 2 2 3 60 23 1 1 1 15 4 4 59 11 0 3 9 25 4 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 1 0 1 2 1 1 1 0 1 1 1 2 1 1 1 2 13 9 5 3 14 14 47 9 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 p 1H J 14 | 81 81 dq 1H J 9 17 | 76 76 s 1H | 44 43 q 2H J 64 | 14 13 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2 | ir: 3 3 3 25 3 2 3 4 3 2 3 2 2 3 3 4 4 3 2 3 3 3 3 4 12 5 4 3 3 2 4 3 3 7 4 5 6 3 6 10 5 6 4 4 4 4 3 3 6 4 8 4 5 21 12 31 14 5 4 5 3 4 6 4 7 18 4 5 3 2 5 2 3 2 2 2 2 2 5 7 3 6 5 5 2 2 4 5 5 4 3 3 3 2 5 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 5 5 3 3 3 4 6 11 5 7 10 6 10 3 4 3 3 4 7 9 6 14 16 8 20 18 4 5 3 2 3 3 3 6 10 35 11 14 18 3 3 8 12 0 12 64 1 7 3 1 2 4 3 2 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 5 3 3 6 7 8 8 25 11 12 100 13 5 6 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 86 86 dd 1H J 16 40 | 78 78 dd 1H J 14 71 | 77 77 td 1H J 18 71 | 73 72 ddd 1H J 13 40 71 | 30 29 s 2H | 26 26 s 3H | 25 25 s 2H | 12 11 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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