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COc1cc2ncnc(Oc3ccc(F)c(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC | ir: 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 2 2 3 4 4 4 1 2 1 2 2 3 3 2 2 2 2 3 1 1 1 1 1 2 2 2 2 3 3 7 11 52 38 8 3 5 15 34 1 1 2 1 1 3 1 3 3 1 4 6 22 29 7 12 4 12 4 2 1 3 2 1 1 1 1 1 2 3 2 1 1 1 1 0 0 1 1 0 1 1 2 5 7 1 2 19 5 1 1 0 3 2 6 1 1 0 0 0 0 1 1 2 2 2 1 3 2 2 2 2 1 3 2 1 1 1 0 1 1 9 2 0 1 3 2 13 9 5 2 0 3 5 8 1 100 2 7 5 10 15 19 94 12 1 1 2 4 3 1 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 4 4 2 6 11 13 8 4 2 1 1 1 1 0 1 1 0 1 1 1 1 3 1 1 1 1 4 7 26 11 6 3 3 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 96 s 1H | 91 90 d 1H J 33 | 86 85 s 1H | 76 76 s 1H | 73 72 s 1H | 72 71 m 3H | 71 70 dd 1H J 86 101 | 64 63 s 1H | 39 39 s 3H | 39 38 s 3H | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(N2CCSCC2)cc1F | ir: 1 4 1 6 11 9 11 15 10 3 2 1 1 1 1 1 1 1 1 2 2 2 4 3 1 1 5 5 2 9 1 0 1 5 2 5 23 4 1 1 1 1 1 0 1 4 7 1 0 2 3 1 1 7 100 23 3 3 2 1 2 1 3 5 2 2 4 66 22 62 12 2 1 1 1 2 1 1 1 3 1 1 1 1 5 2 1 2 3 8 14 22 5 14 1 1 3 11 5 14 19 2 1 2 2 3 2 7 29 17 4 48 4 3 4 5 5 7 8 9 5 3 2 2 2 2 1 2 3 5 0 1 1 1 1 1 2 1 1 1 2 4 4 34 11 17 8 3 2 0 1 7 4 23 29 7 3 2 1 1 1 2 2 11 13 2 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 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 1 0 1 1 0 1 1 1 1 1 3 3 9 3 2 2 1 2 1 6 65 10 15 20 72 36 15 5 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 79 78 dd 1H J 50 78 | 68 67 m 2H | 39 38 s 2H | 37 37 m 4H | 29 28 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1cc(C2CCOCC2)cc(Cl)n1 | ir: 3 2 1 2 2 2 0 2 6 4 3 5 3 4 1 2 3 3 4 6 11 37 5 5 3 1 1 2 2 1 1 4 7 6 8 5 3 1 1 2 2 1 1 3 3 1 3 4 2 0 1 2 2 2 3 5 3 0 2 5 2 10 5 11 24 40 45 11 19 6 4 5 4 9 13 6 3 1 2 2 1 1 2 2 1 1 2 2 1 2 5 8 10 8 3 4 4 4 3 9 13 14 2 2 2 3 4 3 4 3 5 2 5 3 3 4 2 3 3 2 2 4 3 6 11 6 8 4 6 4 7 9 13 6 3 2 2 0 58 41 7 2 2 1 1 2 2 1 1 2 2 1 9 11 10 3 2 2 5 100 54 12 3 1 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 1 1 1 2 1 1 2 5 2 2 2 3 5 1 4 21 9 15 34 26 18 5 6 7 5 2 3 3 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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; 1HNMR: 69 69 d 2H J 7 | 36 35 ddd 2H J 34 62 112 | 35 34 ddd 2H J 34 61 112 | 31 30 tt 1H J 55 61 | 23 22 dtd 2H J 35 61 139 | 20 19 dtd 2H J 35 60 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2ccc3c(c2)CCC3=O)cc1 | ir: 12 8 7 12 10 5 2 5 9 4 7 6 19 14 7 11 9 6 4 11 8 5 4 21 10 3 8 8 7 2 2 6 5 3 3 7 6 1 3 6 5 1 4 10 5 0 3 13 11 32 6 15 15 70 100 26 17 15 4 5 7 15 17 10 7 4 7 9 12 44 12 5 3 3 6 7 5 3 5 6 3 3 5 5 3 4 6 9 6 4 13 7 3 8 29 11 3 3 5 4 2 3 6 4 3 6 8 6 1 4 7 4 4 7 13 9 7 13 16 15 55 17 8 7 11 8 6 5 5 6 6 3 3 5 6 5 52 12 7 4 4 5 6 3 4 61 27 6 11 72 14 20 45 25 11 7 4 7 6 2 5 6 5 4 11 10 4 2 4 6 4 1 4 6 4 2 4 6 3 2 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 5 5 2 3 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 1 3 6 4 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 5 5 2 5 7 9 4 4 6 5 4 5 14 13 22 33 95 88 0 12 10 5 3 5 8 4 2 5 5 4 2 4 5 3 2 4 5 3 2 5 5 3 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 3 4 4 3 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2; 1HNMR: 79 79 d 1H J 84 | 76 76 dd 1H J 22 84 | 76 75 m 3H | 70 69 m 2H | 38 38 s 2H | 31 31 ddd 2H J 8 60 65 | 28 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(c1ccc(C(=O)O)cc1)S(C)(=O)=O | ir: 17 4 3 4 4 5 6 3 3 3 3 4 5 4 4 5 6 18 16 5 5 34 62 11 5 3 5 6 4 2 2 3 2 2 4 3 6 2 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 3 8 9 6 2 3 4 3 4 2 2 2 2 2 3 5 12 7 6 5 5 5 6 28 13 3 16 5 4 3 4 16 14 7 100 23 20 7 4 3 2 3 3 3 3 3 3 4 11 9 27 13 3 3 2 2 2 2 2 3 4 1 15 5 3 4 3 6 7 4 3 4 5 4 2 2 2 2 2 3 3 2 2 2 2 2 2 2 5 8 25 4 2 3 3 2 7 12 12 3 3 4 3 2 2 2 2 2 2 2 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 5 2 2 2 2 2 2 2 2 3 2 2 5 16 9 11 14 23 12 1 3 4 2 1 3 5 7 95 2 0 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 78 m 2H | 71 70 m 2H | 37 36 q 2H J 83 | 30 29 s 3H | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c2c(nn1C)C(=O)N(c1ccc(=O)n(C)c1)C2c1ccc(Cl)cc1 | ir: 13 23 13 10 3 5 21 6 2 12 12 9 7 50 15 63 5 11 15 5 6 11 9 6 6 7 10 5 3 7 8 4 4 8 7 10 7 9 18 42 7 26 10 2 5 24 8 7 29 14 7 4 6 12 19 79 51 24 33 6 10 26 12 9 36 13 8 6 10 12 8 5 6 8 4 7 11 6 5 13 19 11 7 12 12 9 8 15 8 6 3 5 10 34 36 8 10 11 28 9 8 6 3 6 13 9 8 9 12 6 12 8 9 9 7 7 15 24 0 9 24 8 11 12 18 4 4 10 31 24 14 16 9 7 41 13 10 5 30 30 13 7 5 8 10 6 30 45 26 7 21 8 42 25 21 27 15 58 12 9 7 6 6 8 6 4 7 8 6 2 5 9 6 3 6 8 5 3 6 8 5 3 6 8 5 3 6 7 5 3 6 8 4 4 7 7 4 4 7 7 4 4 7 7 4 4 7 6 3 4 7 6 3 4 7 6 3 5 7 6 3 5 8 6 3 5 8 5 3 5 9 5 3 6 8 5 3 6 8 5 3 6 7 5 3 6 7 5 3 6 7 4 4 6 7 4 4 7 7 4 4 7 7 3 4 7 6 4 6 11 7 4 5 7 6 3 7 9 9 4 7 12 10 10 21 28 30 61 38 55 39 100 23 10 6 7 7 8 5 4 6 7 5 5 6 7 5 4 7 6 5 4 7 7 4 4 6 6 4 4 6 6 4 4 7 6 4 5 7 6 4 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 6 7 5 4 6 7 5 4 6 7 5 4 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 5 7 6 4 5 7 6 4 5 7 5 4 5 7 5 3 5 7; 1HNMR: 81 80 dd 1H J 15 96 | 74 73 m 2H | 73 73 m 2H | 71 70 dq 1H J 10 19 | 64 63 d 1H J 95 | 61 61 s 1H | 37 37 s 3H | 34 33 d 3H J 11 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1cc(Cl)c2cc(OC)ccc2n1 | ir: 2 2 3 3 3 2 3 3 2 2 4 2 2 3 3 2 2 3 2 3 4 3 4 3 2 3 6 4 15 42 5 3 2 2 3 3 4 4 3 4 20 11 4 3 2 3 3 2 2 2 2 3 9 5 4 4 27 4 2 4 3 2 2 4 3 2 3 8 12 3 2 2 3 3 2 2 3 3 2 2 2 2 2 7 5 2 2 2 3 7 3 2 2 2 2 2 2 2 2 2 2 2 3 17 4 2 2 2 3 2 2 2 2 3 4 2 3 3 5 3 2 2 2 2 4 4 2 3 3 12 3 2 2 2 2 3 8 3 2 2 2 3 4 1 100 9 1 20 4 0 20 3 3 2 4 5 6 2 4 5 3 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 2 7 43 11 4 4 2 3 3 3 2 2 3 2 2 2 3 2 2 2 3 6 5 3 2 3 4 12 12 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 81 81 d 1H J 83 | 79 79 s 1H | 75 74 d 1H J 27 | 73 72 q 1H J 56 | 72 71 dd 1H J 27 82 | 38 38 s 3H | 30 29 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O | ir: 3 2 1 3 31 5 15 6 7 13 28 8 5 3 20 7 8 3 2 6 23 21 100 8 21 3 4 2 1 0 1 0 0 0 0 0 0 1 6 1 0 0 1 2 1 1 0 0 0 0 0 0 1 1 0 1 1 0 2 1 1 12 2 5 1 1 0 1 1 0 2 1 3 0 2 1 3 6 29 29 6 4 2 1 1 1 1 2 2 1 1 6 2 1 5 3 4 14 3 3 8 14 4 9 2 19 11 6 8 11 10 6 7 5 9 38 1 5 6 7 10 3 3 4 2 4 6 4 7 14 14 21 13 9 11 2 1 1 1 2 0 5 4 57 4 5 5 2 1 2 12 78 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 1 0 0 0 0 0 0 0 1 1 1 1 1 2 3 3 2 2 3 3 1 2 3 8 2 5 7 8 30 5 2 2 1 1 1 1 0 0 0 1 11 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 39 38 dd 1H J 31 113 | 37 36 m 2H | 34 33 ddd 1H J 18 40 114 | 28 28 dddd 1H J 18 31 49 70 | 24 23 dddd 1H J 22 45 90 98 | 15 14 s 8H | 10 10 d 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(C(=O)NCc2ccccc2)ccc1Sc1ccc(O)cc1 | ir: 5 8 11 12 13 18 10 8 8 11 8 4 14 6 2 4 3 5 4 6 2 4 4 4 5 2 2 2 0 3 5 5 4 5 15 20 5 2 5 17 18 7 4 2 3 3 3 1 2 3 3 2 5 13 17 21 4 5 2 2 1 2 2 0 2 4 7 16 4 4 2 1 1 1 2 3 4 5 11 13 16 3 15 16 8 4 9 18 4 5 6 5 3 2 0 1 2 3 2 7 4 2 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 3 3 2 2 2 6 6 2 1 1 1 1 1 1 1 1 2 1 1 1 2 4 40 24 21 13 7 12 6 4 12 8 4 4 12 24 9 21 44 9 2 2 1 1 2 3 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 0 1 2 1 3 6 7 11 36 13 7 6 3 2 3 11 12 8 4 2 1 1 1 1 1 1 3 14 3 3 1 4 8 27 3 3 2 3 21 100 17 4 2 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 81 t 1H J 57 | 77 77 dd 1H J 20 73 | 74 72 m 11H | 68 68 m 2H | 47 47 s 2H | 46 46 dt 2H J 8 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(CNC(=O)C(F)(F)F)(N2CCN(C3CC3)CC2)CC1 | ir: 1 2 2 6 22 5 1 8 1 5 33 12 2 2 1 4 2 3 2 1 2 1 1 1 1 2 5 2 2 1 1 2 2 4 7 11 14 21 18 7 12 8 9 6 6 3 5 4 2 2 1 1 2 2 3 7 5 6 2 5 2 20 10 0 2 3 2 1 2 2 1 1 2 3 1 2 1 2 10 7 42 7 3 1 2 1 1 5 4 2 1 2 3 2 3 4 14 9 13 14 4 5 5 3 3 2 3 2 2 3 5 10 13 8 11 6 10 6 11 10 6 10 15 12 1 5 4 4 4 9 11 9 5 2 5 4 6 8 12 5 4 3 2 5 5 9 33 11 6 1 6 100 4 0 1 2 1 0 1 1 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 2 2 2 2 1 3 2 3 4 2 1 2 7 6 12 16 9 3 2 3 6 3 7 2 1 1 0 1 1 1 1 2 2 1 1 2 1 1 1 3 2 7 18 25 12 7 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 74 tq 1H J 17 37 | 38 37 ddd 2H J 37 64 125 | 35 35 d 2H J 38 | 33 33 ddd 2H J 37 65 124 | 28 27 m 9H | 25 24 p 1H J 57 | 20 19 ddd 2H J 37 64 128 | 18 17 ddd 2H J 37 64 128 | 15 14 s 7H | 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(C)C=CC1CCC(C)=CC1c1c(C)cc(O)cc1O | ir: 15 7 6 19 18 8 3 4 4 4 4 4 5 5 6 9 4 3 4 5 4 5 3 3 3 6 4 3 3 3 3 3 3 4 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 8 8 10 6 7 20 8 6 12 10 6 6 6 7 5 6 15 11 12 23 35 21 20 29 16 6 4 3 5 5 2 6 5 13 5 3 4 4 4 8 5 4 3 4 4 5 10 4 4 4 4 5 6 6 5 4 6 5 3 3 4 4 3 3 5 5 3 3 3 4 4 4 3 3 4 3 5 3 5 3 3 2 3 3 3 3 3 3 3 3 3 5 6 7 5 5 4 3 3 16 4 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 3 3 3 4 3 4 4 3 3 3 4 4 3 5 10 9 7 11 22 10 1 4 8 4 0 100 47 9 6 3 2 3 3 3 2 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 76 76 s 1H | 71 70 s 1H | 63 63 d 1H J 27 | 62 62 d 1H J 22 | 62 61 ddd 1H J 9 16 171 | 59 58 dddt 1H J 9 18 90 167 | 57 56 dtt 1H J 9 17 95 | 50 50 p 1H J 15 | 49 49 m 1H | 37 36 dddt 1H J 10 20 82 103 | 30 29 m 1H | 23 22 m 1H | 23 22 s 3H | 22 21 dddt 1H J 10 64 91 137 | 20 19 ddtd 1H J 9 64 90 115 | 18 17 q 3H J 11 | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN(C(=O)NCCCl)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | ir: 4 2 2 4 8 9 7 6 4 6 7 4 3 4 2 6 3 18 22 20 33 10 30 17 10 8 3 4 5 3 5 2 3 2 5 4 10 9 6 3 10 26 24 10 32 7 11 6 3 3 2 4 3 3 2 1 1 1 4 5 3 1 1 2 1 1 1 2 2 3 2 4 2 1 3 6 8 7 7 6 3 3 5 3 4 3 14 18 29 52 20 18 17 4 3 10 23 17 13 6 3 9 10 9 13 4 7 3 1 2 2 3 1 2 1 2 1 1 2 2 1 4 4 2 2 1 1 1 1 2 2 1 1 1 1 0 1 1 1 1 1 1 2 1 1 5 10 33 18 7 2 2 41 3 2 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 2 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 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 1 0 1 0 1 1 1 1 1 1 2 1 1 1 2 1 2 7 4 4 3 1 3 5 8 49 51 100 16 95 11 2 2 3 1 0 2 2 2 2 2 1 4 6 4 9 3 3 5 8 1 1 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 t 1H J 53 | 53 53 d 1H J 66 | 52 51 d 1H J 66 | 49 48 d 1H J 59 | 48 48 t 1H J 45 | 46 46 d 1H J 64 | 44 43 dtd 1H J 38 66 84 | 42 42 dd 1H J 25 109 | 40 39 m 2H | 38 37 m 2H | 37 36 dq 3H J 24 86 | 36 36 m 2H | 33 32 qd 1H J 37 60 | 27 26 t 1H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(CSc1ccc(O)cc1)C(=O)O | ir: 1 2 1 1 2 3 5 3 5 3 8 7 9 6 4 5 5 3 4 5 6 23 88 31 0 8 7 6 3 6 3 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 3 0 1 2 2 3 9 9 13 12 3 5 3 2 2 3 3 3 5 2 3 1 2 4 1 2 3 3 4 2 20 22 26 21 9 10 3 39 6 3 7 26 12 8 1 6 6 2 3 3 1 2 1 1 1 1 1 1 1 1 6 1 1 1 2 1 1 2 3 6 9 3 3 3 5 8 4 4 5 2 2 2 4 4 5 2 1 1 2 1 2 1 1 3 2 3 4 33 56 8 26 9 4 3 2 5 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 6 3 2 3 2 2 2 2 2 3 2 1 3 2 4 8 10 10 4 9 11 3 2 6 16 29 77 100 56 83 7 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 m 2H | 68 67 m 2H | 65 64 s 1H | 32 31 s 2H | 14 13 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccnc3cnc(-c4nc(Cl)ccc4N)cc23)C1 | ir: 1 2 1 1 1 1 1 1 1 2 8 2 2 5 2 5 3 5 4 3 4 6 5 8 21 9 2 5 12 6 3 3 6 3 4 0 1 2 2 0 1 1 0 0 1 0 1 1 2 1 2 1 3 10 4 3 1 2 1 1 1 2 4 1 1 0 0 4 1 2 2 1 2 5 4 1 1 1 3 2 1 1 1 0 1 2 2 2 1 1 1 5 3 2 2 3 2 1 3 2 1 0 1 1 1 2 2 3 4 1 2 1 1 1 0 1 3 1 0 1 1 2 10 2 1 1 1 1 1 1 3 2 3 2 5 9 2 4 1 1 3 1 0 3 4 20 4 4 4 18 5 9 2 3 3 2 5 3 2 4 14 9 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 0 2 2 1 0 7 2 4 8 11 2 2 1 0 1 0 0 0 0 0 1 0 0 0 0 1 5 100 1 1 1 4 19 4 1 1 5 3 7 86 6 6 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 92 s 1H | 87 87 d 1H J 51 | 84 84 s 1H | 74 74 d 1H J 70 | 72 72 d 1H J 70 | 68 68 d 1H J 49 | 54 54 s 2H | 47 47 d 1H J 88 | 39 39 m 1H | 38 37 dd 1H J 20 121 | 35 34 m 2H | 33 33 ddd 1H J 33 59 121 | 20 19 dddd 1H J 36 62 87 134 | 19 17 m 2H | 16 15 ddt 1H J 62 88 134 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oc(-c2ccc(-c3ccccn3)cc2)nc1CCN1CCCC1C | ir: 2 3 2 3 5 4 2 3 2 2 2 2 2 2 2 2 2 5 3 2 1 2 2 8 3 2 2 6 4 3 3 8 2 27 6 11 8 14 8 100 7 6 2 3 1 2 2 3 2 6 4 6 9 41 40 16 9 3 3 4 6 4 5 3 4 3 7 3 7 4 5 7 3 3 2 4 3 2 3 25 6 27 5 4 5 9 3 4 3 2 2 6 3 3 2 2 4 2 2 2 4 2 3 3 3 6 3 3 6 5 3 4 4 3 4 3 5 5 9 15 7 11 7 11 7 8 5 4 4 2 1 5 5 4 9 84 5 8 4 0 0 2 2 1 2 5 9 19 10 13 10 4 5 4 7 3 6 14 4 2 1 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 3 2 5 3 3 2 4 4 4 12 9 10 14 38 65 43 17 5 4 3 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 m 1H | 81 80 m 2H | 79 78 m 2H | 77 76 m 2H | 72 72 ddd 1H J 22 40 65 | 30 29 ddd 1H J 58 76 119 | 29 28 m 4H | 27 26 m 2H | 24 23 s 2H | 19 17 m 2H | 17 16 m 1H | 16 15 m 1H | 11 10 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC[C@@H]1/C=C/c1cc(F)ccc1Br | ir: 4 2 16 15 24 45 14 8 8 13 55 67 6 17 6 9 2 4 3 2 2 2 2 1 0 2 1 1 2 1 1 0 2 1 2 1 1 1 5 4 2 2 2 2 2 2 1 1 1 2 3 2 9 28 52 4 4 3 4 4 4 9 11 13 8 20 18 49 15 12 2 5 9 5 5 38 34 15 4 3 6 3 1 1 2 2 2 1 3 5 4 6 6 58 20 7 4 2 1 2 4 6 4 9 12 9 3 6 6 21 15 25 4 20 42 25 6 12 5 11 9 9 12 19 2 12 9 34 16 16 63 23 98 19 1 2 6 3 6 86 57 3 2 3 2 3 13 20 21 14 30 100 26 7 3 3 1 3 9 17 3 0 1 3 7 0 1 2 1 0 1 1 0 0 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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 1 2 3 4 6 6 4 3 2 5 7 7 3 4 12 12 23 100 99 56 87 69 34 10 5 3 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 dd 1H J 46 72 | 72 71 dd 1H J 23 121 | 71 70 ddd 1H J 22 72 103 | 67 67 dd 1H J 18 158 | 59 58 ddt 1H J 8 59 158 | 46 45 tdt 1H J 18 35 55 | 36 35 dddd 1H J 17 26 45 118 | 35 34 ddd 1H J 29 47 119 | 21 20 m 1H | 20 19 m 1H | 19 17 m 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC[C@@H]1COc1cccc(CO)n1 | ir: 20 8 18 18 12 22 50 37 28 14 18 24 35 45 8 14 8 5 14 3 1 5 4 4 2 4 5 2 1 3 5 2 12 20 25 3 4 3 4 3 2 3 3 8 8 32 40 11 6 4 6 5 3 11 13 6 2 5 3 2 3 3 3 2 15 9 4 2 7 3 2 1 2 2 2 2 4 6 13 8 7 5 8 6 10 11 10 48 57 34 13 12 6 11 2 2 4 5 2 3 3 2 1 2 9 9 4 14 6 10 6 19 6 7 3 4 8 8 4 8 8 6 2 4 9 20 5 8 6 9 23 19 44 10 5 4 6 14 27 8 3 3 2 6 20 13 2 1 1 4 17 100 9 0 7 21 11 3 2 3 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 5 5 2 4 4 4 3 5 3 4 6 5 5 33 25 12 10 37 16 7 5 2 2 3 7 20 4 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 76 76 t 1H J 78 | 70 70 dq 1H J 9 78 | 67 66 dd 1H J 11 79 | 48 47 dd 2H J 8 56 | 44 44 m 1H | 43 42 m 2H | 36 35 dddd 1H J 16 32 50 121 | 35 34 m 2H | 20 18 m 3H | 17 16 m 1H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCc1cnc(Cl)c(Cl)c1 | ir: 2 1 2 3 2 5 1 3 5 2 1 2 1 2 2 2 2 9 3 4 2 1 2 2 2 3 6 6 12 4 4 8 6 5 3 12 68 15 4 1 2 2 2 1 1 2 2 1 2 3 2 2 2 2 2 2 3 3 3 1 2 2 2 1 3 6 5 16 4 5 14 3 3 4 1 1 2 2 2 1 33 2 2 2 2 5 9 3 2 2 2 2 2 2 5 14 2 2 1 1 3 3 5 2 1 2 1 1 2 2 1 1 3 2 2 4 5 7 4 4 11 10 14 33 30 90 27 5 3 2 2 2 2 1 1 2 2 1 1 4 5 46 8 13 42 100 66 6 9 9 5 0 3 9 2 0 1 3 3 4 1 3 2 0 1 2 2 0 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 2 2 5 2 2 1 3 4 2 1 2 2 2 2 6 4 8 7 7 8 7 5 2 3 3 2 2 2 1 1 2 2 1 2 2 2 4 4 7 20 14 16 13 10 6 43 9 8 4 3 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 85 84 dt 1H J 9 18 | 78 78 dt 1H J 9 18 | 72 72 t 1H J 69 | 46 45 dt 2H J 9 69 | 20 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(C(=O)Oc2ccc(C=O)c(F)c2)CC1 | ir: 20 22 19 34 73 60 42 27 20 23 49 34 26 20 19 19 17 20 21 16 16 17 17 16 17 23 16 16 17 17 17 16 16 16 16 16 15 21 16 15 16 16 17 21 17 18 17 16 16 16 16 16 16 34 44 23 16 21 20 23 18 20 16 18 20 16 20 29 22 23 15 15 19 17 15 15 16 17 16 15 16 16 15 16 16 16 17 17 25 18 16 16 18 17 14 19 21 37 56 23 22 18 16 18 19 18 0 30 15 17 18 20 20 22 49 31 25 17 35 36 54 46 21 21 18 19 23 20 19 28 24 24 25 49 24 19 41 20 20 18 16 16 16 16 16 16 16 17 17 21 40 78 25 23 21 21 37 17 17 15 15 21 100 19 15 15 16 16 16 15 15 16 15 15 16 16 15 15 16 15 15 16 15 15 15 16 15 15 15 16 15 15 15 15 15 15 15 16 15 16 15 16 15 15 15 15 15 15 16 15 15 15 16 15 15 15 15 15 15 15 16 15 15 15 15 15 15 15 16 15 15 15 16 15 15 16 16 15 15 15 16 15 15 15 16 15 15 15 16 15 15 15 15 15 15 16 16 15 15 16 16 16 15 16 16 15 16 16 16 16 19 17 17 17 16 18 22 17 17 16 17 17 21 30 36 20 26 70 50 22 17 16 17 16 16 15 16 16 16 15 16 16 15 15 16 16 15 15 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15; 1HNMR: 79 78 dd 1H J 39 85 | 72 72 dd 1H J 21 85 | 71 71 dd 1H J 21 121 | 35 35 m 5H | 34 34 m 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCCN1CCCC1C(=O)NC1C2CC3CC(C2)CC1C3 | ir: 15 10 17 6 10 6 15 5 2 5 8 5 4 3 6 1 3 7 3 3 5 6 11 4 7 11 19 31 28 50 36 56 21 45 34 11 18 12 41 17 19 27 14 12 4 6 4 1 12 10 4 5 3 4 3 3 12 11 11 11 10 14 13 14 5 2 3 1 3 4 3 2 9 3 5 2 3 3 3 4 20 16 11 12 8 6 12 38 4 3 4 3 7 6 7 12 7 10 4 16 4 2 6 18 36 14 5 15 12 16 34 14 35 27 6 21 11 10 19 7 32 28 49 15 22 14 50 11 11 9 13 16 5 2 6 4 2 1 4 2 4 6 17 31 36 76 72 100 32 48 11 10 4 0 1 3 2 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 0 1 2 1 1 1 2 1 1 2 1 1 2 2 2 1 1 2 2 1 2 2 2 3 2 3 3 5 4 7 8 7 7 7 9 9 15 11 17 34 77 26 7 4 2 3 2 1 1 2 2 1 2 3 3 1 2 2 2 2 2 3 3 6 11 36 83 24 33 47 11 8 5 5 5 2 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 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 61 61 d 1H J 68 | 54 53 t 1H J 49 | 40 39 dt 1H J 55 68 | 37 36 t 1H J 42 | 34 33 m 2H | 30 28 m 4H | 21 20 dddd 1H J 45 60 70 98 | 19 18 m 10H | 18 16 m 7H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCSc1nccc(C=O)n1 | ir: 1 0 0 1 1 1 0 1 3 1 0 1 6 1 5 1 1 0 0 1 1 0 0 1 1 1 1 1 4 4 2 3 2 2 2 26 4 20 3 4 4 2 1 9 8 9 6 1 1 0 0 1 0 1 1 1 1 0 1 1 1 0 1 2 3 3 1 1 0 1 2 1 13 5 10 4 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 2 21 7 20 15 27 9 4 3 1 0 1 1 1 14 19 20 7 2 3 3 6 3 7 1 1 1 1 1 9 28 19 5 3 1 1 1 0 0 3 46 100 42 2 2 1 1 1 9 15 29 32 2 8 28 10 2 1 2 7 17 5 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 3 2 2 2 1 1 1 1 1 2 8 3 7 6 14 12 8 1 1 1 2 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 44 | 77 77 d 1H J 44 | 33 32 t 2H J 80 | 18 17 tt 2H J 61 80 | 14 13 m 7H | 9 8 ddt 3H J 26 42 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O | ir: 2 2 1 4 4 4 2 5 8 2 1 2 3 3 5 4 8 12 33 22 7 3 2 6 12 14 14 21 22 10 16 4 9 2 1 9 21 19 60 100 37 20 11 2 3 5 4 1 3 5 4 2 13 26 25 9 6 6 7 3 3 2 2 3 2 3 4 4 5 2 3 2 3 3 4 4 3 2 1 2 4 4 2 1 2 2 1 2 7 8 8 24 18 48 16 4 2 2 6 12 6 11 8 9 2 4 10 11 10 33 22 43 19 6 3 5 12 27 14 8 3 5 5 5 18 36 13 3 1 5 5 3 1 3 3 3 8 13 7 8 24 22 9 14 20 62 23 11 53 49 56 98 40 2 4 11 8 2 3 5 5 6 2 5 4 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 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 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 2 2 2 3 4 3 2 2 2 2 3 4 4 7 9 9 21 20 21 25 22 82 28 21 5 4 4 2 3 4 2 2 2 2 3 4 6 11 5 5 13 38 40 35 19 10 6 6 6 4 4 3 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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; 1HNMR: 80 78 m 5H | 71 71 d 1H J 84 | 71 70 d 1H J 86 | 33 32 m 2H | 16 16 tt 2H J 54 69 | 14 12 m 7H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)NCc2c(C)cc(N)nc2C)cc(Cc2ccc3ncc(Cl)cc3c2)n1 | ir: 2 3 4 4 4 5 3 4 4 1 3 2 7 4 2 2 3 3 3 5 2 9 6 5 5 2 2 4 4 2 6 9 3 3 2 4 4 8 4 32 3 5 4 4 3 3 4 1 2 2 2 2 2 4 3 2 5 9 1 1 2 2 3 2 4 3 3 13 6 3 8 15 7 2 2 2 3 5 1 1 1 1 1 1 2 1 1 0 1 3 1 1 1 6 4 7 2 2 2 2 3 3 2 1 1 1 2 1 1 2 2 1 1 2 1 1 2 2 3 4 4 4 2 3 5 4 3 2 2 2 3 1 2 2 2 12 8 1 2 1 2 3 8 18 16 7 18 16 6 24 16 38 9 3 4 7 2 1 3 30 24 2 5 2 1 0 1 2 1 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 1 1 1 1 1 2 2 1 2 2 2 1 4 6 8 13 34 7 3 2 1 1 2 1 1 1 1 1 2 1 1 1 4 9 14 3 2 2 5 6 14 8 2 2 3 30 100 13 2 2 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 m 1H | 81 80 m 2H | 79 78 d 1H J 82 | 76 75 dt 1H J 9 20 | 75 74 m 2H | 74 73 d 1H J 25 | 66 65 s 1H | 49 48 s 2H | 47 46 d 2H J 70 | 42 42 q 2H J 9 | 25 25 s 3H | 25 24 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc2n(c(=O)c1O)CC1CCC2(N)CC1 | ir: 7 18 11 2 4 9 3 5 7 13 1 3 25 24 10 5 13 10 14 22 21 34 36 100 82 17 15 14 3 1 8 44 23 6 4 2 1 4 3 5 7 1 2 2 3 5 9 1 2 3 8 15 12 4 1 1 1 3 1 1 1 3 2 1 2 2 3 5 14 24 12 10 20 22 72 60 9 41 12 5 8 2 13 15 4 7 9 7 14 13 22 20 14 15 18 15 3 4 2 6 4 6 5 16 48 22 12 5 8 6 4 3 3 3 5 5 3 9 4 7 7 11 19 8 14 14 6 12 9 5 17 17 28 33 25 8 2 3 5 9 10 1 0 1 1 1 0 3 25 25 19 0 0 1 0 0 0 0 1 0 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 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 1 0 0 0 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 4 3 4 4 3 3 6 4 4 3 12 13 9 3 3 1 1 0 1 1 1 35 40 11 3 4 7 4 3 6 14 14 23 16 3 9 27 29 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 93 92 s 1H | 44 43 q 2H J 71 | 40 40 d 2H J 37 | 29 29 s 2H | 22 21 m 3H | 19 18 ddd 2H J 56 84 137 | 18 17 dddd 2H J 56 63 82 138 | 15 14 dddd 2H J 55 63 82 138 | 11 10 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(NC2CCCCC2)c2[nH]ncc2n1 | ir: 19 8 1 8 14 25 20 21 24 25 28 12 12 6 34 6 9 5 2 18 12 5 1 9 8 2 1 8 11 85 57 15 18 18 31 17 13 3 3 7 8 2 4 9 6 2 12 10 5 0 3 9 7 3 5 8 5 1 5 10 5 0 15 47 7 3 12 30 16 25 29 18 13 6 6 7 5 2 5 8 3 2 4 5 6 48 76 7 3 2 7 6 3 14 59 24 2 3 7 6 0 3 7 6 8 11 13 8 3 16 49 23 9 12 14 12 2 8 30 10 2 9 9 10 5 9 14 11 10 16 12 6 4 10 7 4 3 11 64 36 23 27 24 3 35 88 43 10 7 9 8 2 4 10 14 2 5 9 6 2 8 46 96 7 5 7 4 1 4 7 4 1 4 7 4 0 4 7 3 0 4 6 3 1 4 6 3 1 4 6 2 1 5 6 2 1 5 5 2 2 5 5 2 2 5 5 1 2 6 4 1 2 6 4 1 3 6 4 0 3 6 4 0 3 7 4 0 3 7 3 0 4 7 3 0 4 7 3 1 4 6 3 1 4 6 3 1 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 6 5 2 3 7 5 2 4 7 6 2 5 10 6 6 8 9 8 4 7 19 14 6 12 24 23 4 14 8 6 5 6 7 4 3 7 10 6 3 6 7 5 4 6 15 14 17 28 37 74 63 100 31 15 14 20 11 9 5 9 6 3 3 7 5 3 4 7 5 2 4 7 5 1 3 6 4 1 3 6 4 1 4 6 4 1 4 6 3 1 4 6 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 2 5 4 2 3 5 4 1 3 6 4 1 3 6 4 1 3 6 3 1; 1HNMR: 84 83 s 1H | 68 67 s 1H | 57 57 d 1H J 75 | 35 34 dp 1H J 47 73 | 25 25 s 3H | 19 18 dddd 2H J 46 59 82 131 | 17 16 m 1H | 17 16 m 2H | 16 16 m 1H | 16 15 m 1H | 15 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CN1CCNCC1)Nc1ccc(Oc2ccccc2)cc1 | ir: 1 1 0 0 0 2 3 3 1 3 4 12 4 1 17 5 0 1 1 1 1 1 0 1 1 1 1 5 2 2 6 4 6 4 4 3 3 12 10 25 33 19 20 3 9 3 5 3 2 11 5 5 14 29 18 6 24 18 41 10 5 2 2 2 2 0 3 5 29 9 2 1 1 1 0 1 2 3 7 3 4 19 3 1 1 2 6 45 10 3 2 2 3 2 1 1 0 4 7 2 13 3 2 9 10 2 2 3 4 18 26 18 7 5 15 5 3 7 1 1 3 2 4 2 4 5 2 3 7 13 1 1 2 4 4 4 4 1 0 0 2 2 31 4 4 4 3 5 15 17 29 27 12 25 4 2 1 1 2 8 0 1 2 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 2 2 1 1 1 1 2 1 6 9 12 31 64 20 6 5 2 2 2 1 1 1 1 1 1 1 1 2 2 1 2 8 100 2 2 9 21 19 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 76 76 m 2H | 74 73 m 2H | 71 71 tt 1H J 14 75 | 70 70 m 2H | 70 69 m 2H | 33 33 s 2H | 29 28 m 4H | 28 27 m 4H | 26 26 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1cc(CNC(=O)NCc2ccc(Cl)cc2)ccc1NS(C)(=O)=O | ir: 7 4 2 8 8 9 10 11 9 6 7 7 4 9 5 2 5 2 3 3 1 6 7 13 4 5 4 2 2 10 5 6 7 4 13 14 32 14 26 15 35 35 22 5 5 7 6 4 6 15 7 4 9 5 15 4 7 7 11 20 13 5 1 3 1 2 4 9 14 8 8 8 3 6 2 6 2 2 2 2 1 1 4 2 4 4 15 22 20 11 2 1 3 6 10 10 21 15 13 11 4 5 11 8 2 9 4 3 1 2 2 2 2 4 12 29 19 16 18 11 11 15 8 18 5 5 3 3 2 2 2 2 1 2 2 6 5 3 2 8 3 5 6 7 10 19 60 27 10 30 35 30 7 7 3 1 1 2 2 1 1 3 1 1 2 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 2 4 2 1 1 2 3 2 2 2 1 5 4 10 35 10 17 19 46 17 13 7 7 6 2 4 4 2 1 1 2 1 0 2 1 2 5 6 3 6 5 13 28 28 60 100 64 10 7 4 3 3 1 1 2 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 72 m 8H | 72 72 s 1H | 70 69 dd 1H J 108 161 | 57 57 t 1H J 54 | 57 56 dd 1H J 24 163 | 55 54 m 2H | 44 43 ddt 4H J 8 53 113 | 30 30 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1C[C@@H]1/C=N/S(=O)C(C)(C)C | ir: 7 5 3 4 3 2 1 2 4 3 2 2 2 4 4 8 7 7 4 4 6 4 14 4 8 7 16 18 4 2 1 2 1 2 1 8 9 0 13 58 34 10 7 12 16 33 19 22 21 24 5 2 3 16 3 3 2 3 11 6 3 21 3 3 7 0 61 17 8 7 2 7 5 4 3 5 3 2 2 6 3 3 5 10 3 3 3 8 19 2 2 2 6 5 28 8 4 4 2 5 1 4 6 4 8 3 3 4 6 10 78 35 21 3 1 1 4 3 2 7 6 6 8 9 6 3 1 3 4 9 11 3 4 2 3 2 1 4 5 7 4 3 4 5 5 5 12 9 19 25 8 5 14 16 20 10 3 2 2 2 2 8 15 11 8 3 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 2 2 2 2 1 1 2 3 4 7 10 15 30 7 100 51 28 18 16 11 6 4 4 4 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 ddt 1H J 9 17 74 | 22 22 ddt 1H J 58 67 74 | 13 13 dtd 1H J 9 56 65 | 13 13 s 8H | 11 10 m 1H | 10 9 m 1H | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(C)nn(C(C)C)c1I | ir: 4 4 6 5 1 7 9 5 2 5 6 4 2 5 6 3 3 5 5 2 1 4 5 1 1 4 5 1 1 4 4 1 1 5 6 2 2 5 4 1 2 5 4 0 2 5 3 0 4 8 3 1 4 8 4 2 4 10 4 1 4 7 6 2 7 15 17 9 5 11 4 3 7 9 9 7 6 15 5 3 4 5 3 3 17 25 4 3 6 6 2 1 5 4 1 2 5 5 1 3 8 6 1 2 7 4 3 7 24 26 14 8 11 14 6 15 23 21 42 35 14 14 9 12 10 6 6 11 23 16 19 8 6 3 2 4 5 3 5 7 9 10 10 11 14 16 10 8 6 1 2 5 4 1 2 5 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 6 3 0 3 5 3 1 3 5 2 0 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 1 1 4 4 1 2 4 4 1 2 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 3 7 19 17 4 4 6 5 2 4 8 8 3 21 26 24 32 100 39 17 11 6 9 4 2 3 6 3 1 4 4 2 1 3 5 2 1 4 4 2 2 4 4 2 1 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4; 1HNMR: 48 48 p 1H J 42 | 39 39 s 3H | 27 27 s 3H | 15 15 d 7H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2nc(C#N)ccc2n1Cc1ccc(Cl)cc1Cl | ir: 1 2 3 5 3 3 2 3 3 1 4 4 3 7 5 5 3 2 2 1 1 2 3 1 0 2 5 8 2 2 2 1 9 59 5 5 2 8 3 8 8 9 33 20 5 7 2 3 2 4 4 3 11 18 57 9 1 6 3 1 2 3 1 5 4 3 2 22 4 3 1 0 2 2 1 0 1 2 2 0 2 3 0 0 3 4 2 1 6 3 5 6 12 48 7 4 3 2 2 2 2 1 1 1 2 2 6 2 3 7 5 1 2 3 1 3 1 7 4 5 10 5 1 3 8 8 9 1 2 1 3 2 1 2 2 6 24 54 3 3 4 7 31 20 42 100 3 25 12 24 12 14 40 17 6 1 2 2 2 10 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 3 2 1 1 2 3 2 3 2 1 2 2 7 3 4 10 23 17 44 44 18 8 4 5 6 3 2 1 2 1 1 1 2 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 81 d 1H J 71 | 76 75 d 1H J 70 | 73 73 dd 1H J 6 16 | 72 71 d 2H J 17 | 55 55 d 2H J 7 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NOCCO)c1cccnc1SCc1ccccc1 | ir: 9 4 3 12 7 4 2 8 6 6 5 3 4 3 11 4 3 4 5 3 9 9 3 7 13 13 17 7 11 8 15 5 15 3 2 8 29 14 12 14 18 5 9 9 4 11 3 8 6 2 2 2 1 1 2 2 1 0 2 3 2 1 6 7 2 1 2 3 8 4 2 2 1 1 13 3 2 5 2 3 3 14 2 3 2 4 4 8 15 15 11 18 16 9 10 12 29 34 11 10 5 3 4 2 0 1 2 1 1 2 4 7 1 2 2 2 1 1 3 2 1 3 4 3 5 23 4 2 3 2 1 1 1 2 4 14 2 3 3 5 20 3 3 33 5 4 5 72 4 8 34 8 2 8 16 3 5 35 15 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 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 1 1 1 2 1 1 1 2 1 1 2 3 2 1 2 2 2 0 2 8 4 5 16 100 37 12 6 24 25 3 4 3 2 1 1 2 1 1 1 2 2 2 2 2 2 2 4 25 5 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 99 98 s 1H | 85 85 dd 1H J 21 39 | 79 79 dd 1H J 20 75 | 75 74 dd 1H J 39 76 | 74 74 dq 2H J 10 73 | 74 73 m 2H | 73 72 ddt 1H J 13 64 79 | 42 41 t 2H J 8 | 38 38 m 2H | 38 38 s 2H | 33 32 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(Cc1c[nH]c2c(O)cccc12)NC(=O)OC(C)(C)C | ir: 6 5 3 3 3 2 3 3 6 4 8 10 4 3 5 5 3 2 4 3 2 2 6 3 3 4 4 30 7 7 7 4 4 7 16 10 16 32 31 14 6 3 2 3 1 1 5 9 29 7 4 3 2 1 2 2 2 0 2 2 4 2 5 5 9 3 4 3 3 1 2 2 1 11 10 2 1 2 2 4 32 11 46 48 5 4 2 1 1 2 2 2 3 3 3 11 2 2 2 4 7 2 2 3 3 6 18 10 4 3 6 4 1 1 2 1 1 2 4 6 4 6 3 4 23 5 4 4 4 17 21 5 28 11 6 2 1 2 4 2 6 11 30 45 30 11 3 1 2 20 66 6 6 27 2 3 2 8 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 3 2 1 2 2 2 2 2 1 2 2 4 12 24 3 6 9 28 4 10 4 9 7 3 32 3 1 3 3 1 0 2 2 1 0 2 2 1 4 13 25 100 13 37 4 3 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 78 78 s 1H | 75 75 dd 1H J 13 76 | 71 71 dd 1H J 74 82 | 70 69 m 3H | 56 56 s 1H | 29 29 d 2H J 9 | 15 14 s 6H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCn1nccc1[C@H]1CC(=O)CC[C@@H]1OC(=O)c1ccccc1 | ir: 5 5 2 5 2 3 16 6 1 5 6 11 13 5 2 1 7 4 4 2 4 2 0 1 1 1 1 1 4 3 11 4 3 1 3 2 9 4 1 2 5 25 4 1 1 1 1 1 3 2 1 3 2 1 2 2 2 2 7 6 1 1 2 7 6 6 2 4 4 17 8 3 16 5 2 1 2 3 7 2 2 3 2 1 2 1 2 2 1 0 1 1 3 9 2 2 1 2 4 1 1 1 1 3 3 2 1 2 5 6 8 5 7 2 3 3 4 7 11 11 3 4 3 15 21 6 2 3 2 1 2 1 1 5 29 6 2 3 6 3 3 2 3 100 13 24 15 6 4 2 1 0 0 1 1 7 3 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 1 1 1 1 1 1 2 2 5 3 1 1 2 3 3 7 9 8 9 13 16 24 33 15 4 2 1 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; 1HNMR: 80 80 m 2H | 76 75 m 1H | 75 74 m 3H | 64 63 m 1H | 53 53 d 1H J 114 | 53 52 m 2H | 38 37 m 3H | 36 35 t 2H J 42 | 34 34 s 2H | 30 29 dd 1H J 60 153 | 27 26 ddd 2H J 65 86 148 | 26 25 ddd 1H J 60 87 148 | 23 22 ddt 1H J 59 88 139 | 21 20 dddd 1H J 29 60 88 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)OC)cc1 | ir: 13 11 0 10 8 8 4 6 10 9 3 7 9 12 15 10 7 12 8 3 3 3 3 4 5 2 4 3 9 6 4 7 6 5 7 7 3 4 7 5 4 8 15 9 9 15 13 5 9 10 7 2 6 33 21 15 6 4 17 19 20 9 7 6 9 7 7 17 28 7 6 4 3 5 5 6 10 15 12 64 29 3 33 17 100 19 14 8 13 12 6 4 5 13 11 10 6 8 12 14 9 9 5 5 3 3 8 3 7 8 18 20 4 11 9 5 5 5 8 9 10 11 6 8 17 18 2 5 5 4 5 8 14 10 4 3 3 3 3 2 3 3 3 3 4 8 22 17 13 10 9 5 8 3 3 4 2 2 3 3 4 34 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 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 3 2 3 4 3 3 3 5 4 3 3 5 6 3 7 8 14 6 18 15 8 7 9 5 4 6 5 4 3 3 3 3 3 4 7 13 13 19 47 30 16 21 11 6 4 2 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 77 76 m 2H | 71 70 m 2H | 48 47 t 2H J 26 | 43 43 hept 1H J 15 | 40 39 ddd 1H J 46 73 121 | 38 38 ddd 1H J 47 74 123 | 37 37 s 2H | 35 34 dt 2H J 26 34 | 30 29 ddd 1H J 47 74 120 | 28 27 ddd 1H J 46 73 119 | 25 25 d 3H J 46 | 21 21 qt 1H J 32 47 | 14 14 d 3H J 14 | 14 13 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)N1CC[C@@H](c2cc(=O)[nH]o2)C[C@H]1c1cccc(C(F)(F)F)c1 | ir: 17 6 16 7 10 19 31 28 5 23 26 4 3 4 5 4 12 13 9 6 4 6 7 3 9 5 6 4 11 16 31 9 55 11 6 8 6 5 5 4 4 5 4 3 3 5 12 100 15 9 4 3 6 8 4 2 3 9 4 6 18 14 22 30 20 27 30 7 8 5 11 3 5 6 5 4 4 5 5 7 6 15 4 4 4 4 3 3 5 30 14 14 26 20 4 5 5 8 25 17 14 6 4 5 10 6 13 8 10 16 18 22 56 14 59 31 13 16 15 12 11 11 3 9 16 16 51 42 9 11 16 7 7 19 30 5 11 8 4 6 14 8 4 4 5 6 8 8 4 9 11 43 8 0 2 7 5 1 3 8 7 63 7 7 4 2 3 4 3 1 3 4 2 2 3 5 3 2 3 4 3 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 3 1 2 4 3 2 3 4 2 2 3 4 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 4 5 4 4 5 5 5 8 7 6 5 10 11 11 14 13 12 25 47 62 69 15 7 5 6 4 3 4 4 3 2 4 4 3 3 3 5 4 4 8 11 26 74 8 10 5 6 6 8 3 3 3 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3; 1HNMR: 76 76 m 1H | 76 75 ddd 1H J 12 20 104 | 75 74 dd 1H J 77 104 | 73 73 m 1H | 56 56 d 1H J 18 | 46 45 m 1H | 38 37 ddd 1H J 61 89 124 | 37 37 s 3H | 35 34 ddd 1H J 62 89 125 | 28 27 ddddd 1H J 18 26 53 71 115 | 23 23 dt 1H J 55 126 | 22 21 dddd 1H J 44 60 88 119 | 21 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccnc(N2CCN(C(=S)/C=C/C(F)(F)F)CC2)c1 | ir: 9 6 4 5 9 7 5 8 10 10 6 15 9 11 15 9 13 5 3 5 6 3 2 5 6 3 2 6 8 5 5 7 19 29 7 15 9 4 3 6 5 1 3 7 7 4 4 6 4 1 3 7 4 2 4 7 4 1 6 9 6 3 13 13 16 2 9 10 4 0 6 10 17 5 17 14 4 9 8 18 25 26 12 11 7 2 7 9 3 3 7 9 9 7 12 9 4 7 13 20 11 14 10 13 43 6 11 10 4 8 11 8 4 17 12 8 4 6 14 8 4 5 10 9 12 17 7 10 8 7 12 12 10 8 12 8 5 10 7 12 19 16 13 6 6 6 7 10 27 7 6 2 4 9 5 2 3 5 5 6 9 100 19 4 4 8 4 0 4 7 3 0 3 7 3 1 4 7 3 1 4 6 3 1 4 6 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 5 2 2 5 4 1 2 5 4 1 2 5 4 1 3 5 4 1 3 6 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 6 3 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 5 4 2 4 5 5 2 5 8 8 2 5 10 6 4 9 14 18 30 16 45 17 7 7 8 4 2 4 6 4 1 5 5 3 2 4 5 2 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 6 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1; 1HNMR: 81 80 d 1H J 51 | 73 73 dq 1H J 15 157 | 70 69 dq 1H J 70 158 | 65 65 m 1H | 65 64 d 1H J 22 | 39 39 m 4H | 37 36 dd 4H J 50 61 | 23 23 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(SCC)nc1C(F)(F)F | ir: 17 16 20 6 6 4 4 4 4 6 15 11 7 6 6 8 5 17 19 8 4 7 5 3 2 2 3 2 1 3 4 7 7 7 13 4 2 8 20 20 65 63 19 5 8 3 3 3 4 9 7 2 18 29 26 9 3 0 2 5 8 2 6 3 2 2 3 6 6 8 10 5 34 38 51 12 8 18 16 2 4 2 3 2 2 3 5 9 38 20 9 3 2 3 3 3 2 3 21 42 34 11 1 2 3 10 7 15 11 14 6 23 100 29 37 41 23 19 13 15 7 3 5 4 4 14 23 7 7 7 4 4 4 15 91 30 6 8 14 3 43 41 9 11 6 8 3 6 14 8 31 84 25 6 8 6 4 6 15 16 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 6 5 4 2 3 4 4 4 3 3 6 3 6 9 28 42 40 40 84 25 4 6 7 5 6 2 2 2 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; 1HNMR: 80 79 d 1H J 71 | 73 72 d 1H J 71 | 43 43 q 2H J 64 | 31 31 q 2H J 66 | 14 13 dt 6H J 66 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCc2ccccc2)CC3)nc1 | ir: 2 2 2 6 3 4 3 2 3 8 6 8 18 5 3 8 22 48 39 17 2 12 3 2 2 7 2 1 4 1 9 8 5 5 9 12 9 31 13 46 35 18 7 10 2 2 1 3 1 1 1 3 7 26 21 13 7 3 3 4 1 1 3 1 2 2 3 8 12 21 10 2 3 17 2 4 3 6 13 8 6 10 4 2 4 2 2 7 9 17 10 8 5 9 5 3 2 3 4 2 3 1 4 1 3 3 3 2 2 1 0 1 2 2 1 1 2 3 5 1 2 3 1 3 30 15 3 1 3 1 2 2 2 2 5 12 8 29 3 5 3 1 7 37 8 12 5 4 4 14 25 12 6 5 9 6 5 10 100 12 17 73 33 13 1 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 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 2 1 2 1 1 2 2 3 4 8 7 18 99 49 7 4 2 2 2 1 1 1 1 1 1 1 1 0 2 3 7 1 1 0 0 0 1 0 0 1 1 1 16 28 4 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 20 | 80 80 dd 1H J 19 83 | 76 75 s 1H | 73 73 m 2H | 73 72 m 1H | 72 72 m 3H | 70 69 d 1H J 85 | 69 69 d 1H J 84 | 69 68 dd 1H J 21 85 | 28 27 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl | ir: 3 3 6 9 4 2 3 3 2 4 3 2 3 2 2 2 3 1 2 3 2 2 1 2 3 4 5 6 2 2 2 2 4 18 7 11 21 7 5 3 14 9 4 2 2 7 12 74 7 1 2 5 8 0 3 14 18 2 9 4 2 1 2 4 3 2 3 3 6 9 4 3 11 7 3 5 2 4 2 2 1 2 2 2 1 1 2 6 2 3 6 3 2 16 5 2 3 5 2 2 1 2 10 2 2 7 2 2 5 7 2 2 1 2 2 2 1 3 4 3 5 20 13 8 7 3 2 9 3 14 7 4 2 2 2 1 4 5 11 6 4 5 14 23 11 4 6 13 6 3 3 15 5 9 4 83 23 10 3 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 3 4 3 2 3 6 5 22 100 22 12 5 3 2 2 2 2 1 1 1 2 1 1 2 2 2 1 2 2 2 3 15 34 7 4 3 2 2 2 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; 1HNMR: 82 81 dd 1H J 21 80 | 80 79 d 1H J 82 | 78 78 d 1H J 82 | 77 77 td 1H J 12 21 | 75 75 m 3H | 75 74 m 4H | 68 68 d 1H J 88 | 47 47 dt 1H J 70 90 | 37 37 s 2H | 32 31 ddt 1H J 9 68 138 | 29 29 ddt 1H J 9 69 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N=C(O)N(C(C)C)C(C)C | ir: 4 11 9 8 42 37 48 25 21 28 24 54 66 60 21 14 17 36 62 57 59 21 30 10 4 8 4 9 8 6 6 15 15 17 10 8 7 2 2 2 2 1 2 2 1 2 2 4 7 26 9 4 4 2 3 3 1 1 2 2 2 1 4 2 3 3 9 7 4 6 3 3 7 10 11 10 20 38 59 32 28 22 10 24 10 4 3 2 4 6 9 7 8 10 24 23 10 12 6 4 2 2 2 2 2 3 1 2 2 2 2 1 2 3 8 7 12 11 18 14 11 15 26 17 6 9 12 11 18 28 11 18 28 68 64 13 16 12 7 4 4 2 2 2 1 3 5 5 8 29 78 64 5 4 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 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 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 2 2 2 1 1 1 1 1 1 2 4 6 2 2 1 1 1 1 5 3 5 4 8 14 35 27 6 1 2 1 1 1 1 1 3 8 63 100 27 1 2 2 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 56 56 s 1H | 41 40 hept 2H J 58 | 38 37 p 1H J 74 | 13 13 d 12H J 59 | 12 12 d 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1noc(C)c1-c1cc(C)c2nc(N)nnc2c1 | ir: 9 13 10 9 13 12 6 9 10 7 8 30 20 13 8 6 6 5 3 3 14 25 9 8 10 14 27 11 12 6 8 5 9 9 6 7 8 7 7 6 7 20 5 0 3 3 4 2 2 2 5 11 25 13 6 2 1 5 3 3 3 6 3 3 6 8 6 8 12 19 17 11 7 3 6 7 2 1 6 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 58 3 1 5 3 2 3 3 2 5 7 4 11 2 2 2 3 4 5 4 3 4 4 3 8 13 2 3 2 3 4 3 2 4 6 4 9 3 2 1 3 5 12 5 22 23 6 23 36 60 55 42 78 43 5 5 2 3 3 5 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 1 1 2 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 1 1 2 3 3 2 2 1 2 2 2 1 2 2 3 2 4 6 12 4 9 32 20 6 3 3 2 3 2 2 1 1 2 1 1 2 4 2 3 14 21 3 2 2 2 1 1 1 2 3 2 18 100 14 4 2 0 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 22 | 74 74 d 1H J 22 | 57 56 s 2H | 26 25 s 3H | 24 24 d 7H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H](N)Cc1ccc(CCCc2ccc3c(n2)NCCC3)nc1 | ir: 29 19 12 11 11 9 17 12 26 36 29 27 6 6 3 3 4 5 6 3 4 19 8 4 3 3 5 8 3 4 1 6 9 32 6 9 44 11 24 19 7 16 6 9 4 3 4 2 7 15 12 11 19 22 46 20 7 14 21 6 4 9 6 10 40 33 25 23 13 31 100 21 7 10 5 14 39 41 17 15 5 5 19 36 13 7 3 2 6 9 11 6 3 14 7 6 28 21 9 2 4 17 7 3 4 5 5 5 2 11 22 7 6 3 6 6 11 17 11 13 13 27 10 38 36 6 9 27 36 11 7 15 18 36 50 36 35 18 14 15 90 44 13 10 35 8 6 9 31 36 19 15 29 10 7 5 4 6 48 37 13 0 2 3 2 1 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 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 2 3 3 4 4 4 5 5 5 4 4 2 3 6 7 22 26 10 17 75 20 6 4 4 7 3 4 3 5 3 11 20 10 28 15 51 36 24 27 5 14 64 73 20 38 90 63 11 4 2 2 3 3 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 dd 1H J 10 20 | 74 73 ddt 1H J 9 19 82 | 71 70 ddt 2H J 9 83 178 | 66 65 dt 1H J 9 78 | 50 49 d 2H J 66 | 46 46 t 1H J 38 | 40 39 m 1H | 37 37 s 2H | 34 34 m 2H | 33 32 ddt 1H J 9 73 161 | 31 30 ddt 1H J 9 73 161 | 29 28 tdd 4H J 8 28 84 | 27 27 td 2H J 8 75 | 21 20 p 2H J 83 | 20 19 tdd 2H J 44 54 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCCc1ccc(OCC(CO)OC)cc1 | ir: 6 7 1 2 1 1 1 0 2 19 4 3 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 1 0 1 0 1 2 1 3 3 1 2 2 5 2 1 0 1 2 1 1 5 9 26 10 7 3 3 6 2 1 2 1 2 3 2 1 1 1 2 1 2 0 1 1 1 1 1 1 1 8 5 1 0 1 6 100 20 2 3 1 0 1 1 0 3 3 1 2 1 1 0 1 1 1 2 2 2 2 1 2 3 4 2 1 2 3 2 7 5 2 3 1 1 2 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 6 21 3 1 1 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 1 3 1 1 1 1 1 1 1 6 11 3 5 23 4 2 1 2 1 0 2 6 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 dt 2H J 9 85 | 68 68 m 2H | 43 42 m 1H | 40 40 m 1H | 39 38 m 2H | 36 35 m 1H | 33 33 m 4H | 27 26 tt 2H J 9 80 | 17 16 p 2H J 76 | 13 12 m 22H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C(=O)c2ccc(Br)cc2)cc1 | ir: 6 5 3 4 10 5 3 2 7 7 10 9 10 21 5 3 2 1 2 2 2 2 1 1 2 1 3 13 4 5 1 1 1 2 4 3 3 6 20 26 11 5 3 1 1 1 1 2 2 1 1 2 2 1 6 29 53 24 9 2 2 2 1 0 1 1 1 1 2 10 4 2 1 2 1 4 1 2 2 1 1 2 1 1 1 1 2 1 4 2 4 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 10 63 38 26 5 5 4 3 5 9 10 17 32 5 3 1 1 1 1 1 1 1 2 1 10 39 34 12 18 56 23 13 7 23 7 5 3 16 7 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 2 1 1 0 1 1 1 0 1 3 3 2 3 6 9 18 61 100 41 15 12 3 3 7 2 2 3 3 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 m 2H | 78 78 m 2H | 78 77 m 2H | 77 77 m 2H | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCc1ccc2c(c1)CC(=O)C2CC(NC(C)=O)(C(=O)OC)C(=O)OC | ir: 10 5 9 15 11 9 4 2 3 4 2 1 2 3 2 3 3 8 1 4 1 2 2 1 6 2 3 8 3 4 2 2 4 4 3 1 4 9 7 25 10 4 2 1 2 2 2 1 1 1 1 2 2 4 7 4 2 3 1 3 1 1 1 1 4 2 2 2 6 5 2 4 2 4 4 4 3 4 2 1 1 1 1 1 6 5 2 1 2 2 2 2 2 2 0 1 2 3 5 5 2 2 2 1 3 3 5 2 3 3 1 3 6 31 3 5 2 4 7 8 13 7 4 3 5 4 1 3 1 1 2 1 1 2 2 3 4 5 2 4 3 7 13 16 100 77 68 5 3 2 6 4 3 4 1 2 2 0 1 1 1 3 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 2 2 3 2 4 4 3 3 5 3 3 6 8 16 9 4 22 7 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 26 16 33 26 7 4 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 72 71 m 1H | 71 71 s 1H | 70 70 dtdd 2H J 9 20 29 38 | 42 41 t 1H J 64 | 38 37 s 5H | 36 36 dd 1H J 8 148 | 35 34 dd 1H J 8 148 | 30 29 dd 1H J 64 147 | 28 27 dd 1H J 64 147 | 26 25 tt 2H J 9 81 | 20 19 s 2H | 16 15 m 2H | 13 12 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. |
COc1ccc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)c(OC)c1OC | ir: 8 8 1 1 2 1 2 7 2 1 7 1 1 1 2 2 4 1 2 4 3 1 1 1 1 5 5 2 3 9 3 8 2 3 5 5 3 4 2 5 5 4 15 8 7 5 5 0 1 4 2 3 3 9 15 80 41 4 4 7 2 5 3 17 9 7 4 9 13 24 2 2 3 2 1 2 2 2 24 10 6 6 8 34 5 1 8 6 6 9 5 5 1 3 1 5 7 5 6 15 27 8 6 2 1 1 8 2 1 1 1 1 3 2 1 3 4 4 7 2 3 3 1 2 1 2 4 2 4 8 8 2 3 11 7 39 4 2 0 1 1 1 3 11 3 3 4 9 22 6 2 3 8 11 3 1 1 1 1 1 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 3 4 2 3 5 14 39 100 17 2 5 2 3 1 3 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 74 73 m 2H | 73 72 m 3H | 71 70 m 2H | 69 68 dd 1H J 10 88 | 66 66 d 1H J 88 | 47 47 t 1H J 8 | 39 38 d 9H J 12 | 38 37 d 2H J 10 | 31 29 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cccnc1N1CCC(C(=O)O)CC1 | ir: 1 2 5 2 0 2 3 2 0 7 14 9 16 20 26 24 36 26 23 10 28 5 6 4 4 3 5 3 2 4 10 3 2 5 5 4 12 34 31 27 9 9 18 14 3 3 2 2 3 3 4 6 5 3 4 6 4 4 14 16 55 44 72 100 16 3 2 8 29 10 5 2 3 3 6 4 5 11 7 18 10 5 3 2 9 8 5 5 4 5 7 3 3 4 7 5 6 6 10 2 2 4 7 4 4 3 3 3 5 4 3 11 8 12 7 7 8 5 8 7 6 5 7 3 2 5 3 7 7 5 5 6 4 3 2 7 5 10 19 51 88 37 7 21 14 13 4 6 6 5 68 63 11 50 78 17 24 7 6 39 5 27 5 2 2 2 3 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 3 3 4 2 2 6 3 3 8 12 29 51 28 14 5 4 2 2 2 1 5 2 2 3 4 3 2 2 2 3 3 5 3 6 22 34 90 21 7 3 3 4 2 2 3 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 94 94 s 1H | 81 81 dd 1H J 21 45 | 78 77 dd 1H J 21 83 | 77 76 dd 1H J 47 121 | 75 74 dd 1H J 44 121 | 69 69 dd 1H J 44 82 | 37 36 ddd 2H J 63 91 137 | 35 34 ddd 2H J 64 91 139 | 26 25 p 1H J 58 | 24 23 ddt 2H J 61 90 122 | 21 20 dddd 2H J 57 64 91 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)c1C | ir: 3 7 6 6 5 7 14 25 4 5 6 4 0 6 6 3 1 5 5 2 2 4 5 2 1 4 6 4 5 7 7 28 11 19 11 7 17 16 7 4 15 11 65 34 11 8 6 11 36 25 3 2 3 6 3 1 4 7 3 0 3 6 3 2 4 8 18 39 65 31 6 4 14 28 20 19 21 7 5 12 10 16 6 2 5 4 2 2 4 4 1 2 4 4 25 4 5 23 26 43 22 5 0 4 9 5 0 3 6 5 6 10 53 55 23 18 43 16 6 9 11 10 2 5 18 11 5 31 27 7 3 6 22 8 3 8 10 3 6 14 18 16 35 40 21 11 5 7 8 6 19 12 15 8 3 5 11 2 3 5 3 1 4 6 3 0 3 5 3 0 3 5 3 0 3 5 3 1 4 5 2 1 3 5 2 1 3 4 2 1 4 5 2 1 4 4 2 1 4 4 1 1 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 4 1 3 5 5 2 3 5 4 2 3 6 3 4 5 7 13 10 25 21 21 43 100 43 36 15 9 7 6 3 5 7 3 2 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4; 1HNMR: 77 77 t 1H J 21 | 76 75 dd 1H J 59 101 | 75 74 m 3H | 74 73 m 4H | 72 72 s 1H | 43 43 q 2H J 64 | 26 26 s 2H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC(C(=O)O)c1ccc(O)cc1 | ir: 3 1 1 2 5 8 4 7 9 6 15 11 8 9 11 10 20 12 9 53 35 85 100 16 5 15 8 5 1 3 3 1 1 6 5 3 2 2 2 1 1 2 2 1 2 2 2 2 3 2 2 0 3 5 9 15 10 3 3 1 1 2 1 1 1 1 1 0 1 5 2 1 2 3 1 7 11 22 48 47 29 42 10 13 5 4 9 9 10 19 11 3 5 3 4 6 2 3 3 3 2 3 1 1 1 2 2 2 2 1 2 4 1 2 2 1 1 1 3 5 4 7 0 2 7 5 6 4 5 8 6 4 6 2 2 1 1 1 1 1 5 3 12 19 23 6 3 8 6 8 7 1 5 5 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 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 1 3 3 3 2 2 3 3 2 3 2 2 2 3 6 4 2 2 3 2 6 7 7 9 6 7 5 2 1 2 6 88 92 89 7 8 3 2 0 1 2 1 0 1 1 0 0 1 1 1 1 2 2 2 2 3 1 1 1 1 2 2 1 3 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 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 s 1H | 72 71 m 2H | 68 67 m 2H | 42 41 m 1H | 32 32 dd 1H J 87 169 | 30 29 dd 1H J 87 169 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C4CCCC4C#N)c3)cnnc21 | ir: 3 2 1 2 3 3 6 8 1 7 11 9 5 5 5 1 17 5 5 4 8 3 3 3 4 5 9 3 1 3 5 10 8 2 1 2 2 1 1 2 2 3 2 4 2 1 1 2 2 3 1 1 1 0 3 5 4 3 8 2 3 6 6 5 10 6 5 12 9 2 2 2 2 3 3 2 2 1 1 1 1 2 1 5 2 3 14 4 8 3 2 13 19 10 2 4 5 3 7 3 6 4 9 11 5 2 5 5 9 4 2 2 4 7 36 3 2 3 3 10 6 9 11 4 1 11 9 6 2 6 6 6 1 3 3 2 2 2 2 8 3 6 4 2 6 100 7 2 17 11 7 2 3 7 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 2 2 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 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 2 1 2 3 1 1 3 2 2 3 1 3 6 2 4 10 29 7 8 4 7 21 14 29 19 6 5 1 1 1 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 91 91 s 1H | 80 80 s 1H | 78 78 t 1H J 7 | 73 73 d 1H J 64 | 73 72 dt 1H J 9 65 | 59 58 d 2H J 9 | 46 46 dtd 1H J 7 24 31 | 34 33 td 1H J 32 39 | 22 21 m 1H | 21 20 m 1H | 19 16 m 4H | 11 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCc1cccc(CCCOC2CCCCO2)c1 | ir: 3 4 3 11 12 23 8 2 3 3 4 2 2 2 2 15 3 3 2 2 2 1 1 3 1 2 6 5 7 3 6 3 5 9 14 10 9 0 4 3 4 4 3 5 5 12 13 32 13 13 6 6 5 6 10 2 3 5 2 3 1 2 4 12 5 10 7 14 31 18 17 11 15 6 6 11 21 15 97 28 25 3 4 6 2 16 26 8 11 5 4 3 3 10 15 9 9 4 4 13 2 3 3 3 3 4 10 16 15 27 22 12 17 15 10 11 11 9 9 14 12 9 9 9 9 6 9 26 8 5 4 3 1 3 3 1 0 3 5 2 28 27 2 3 3 3 2 2 1 2 2 0 53 1 4 23 2 2 2 1 6 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 2 1 1 2 2 2 2 1 2 2 2 3 4 5 9 6 27 14 7 5 6 5 5 9 11 69 18 28 100 35 7 9 7 4 5 5 5 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 ddq 1H J 10 22 77 | 73 72 t 1H J 77 | 71 71 tq 1H J 9 18 | 71 70 ddq 1H J 11 22 77 | 47 46 t 1H J 34 | 45 44 t 2H J 9 | 38 37 m 2H | 36 35 m 2H | 27 26 tt 2H J 8 84 | 20 18 tq 2H J 63 82 | 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. |
Fc1ccc(-c2c(-c3ccncc3)n(OCCN3CCOCC3)c3cccnc23)cc1 | ir: 5 6 9 4 2 3 2 2 2 3 7 15 15 6 3 12 3 3 10 4 2 3 4 2 2 7 9 3 2 4 4 3 9 17 74 50 16 1 2 19 15 7 7 4 8 4 2 6 3 1 4 11 9 4 17 41 20 9 3 1 3 29 27 20 9 3 5 9 12 20 8 24 33 23 10 11 6 4 4 25 37 12 6 4 7 5 31 22 9 4 2 4 11 4 6 5 5 4 5 5 11 12 10 3 2 3 1 2 4 24 7 10 5 4 2 3 9 7 5 2 8 18 8 5 16 3 2 2 3 2 2 3 7 4 3 2 3 3 4 52 18 2 9 9 6 3 5 34 26 11 10 15 21 7 12 65 5 6 6 5 4 10 26 8 3 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 3 2 4 3 3 1 2 3 5 8 14 18 79 100 35 13 6 3 5 3 3 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 dd 1H J 21 38 | 87 86 m 2H | 79 78 dd 1H J 22 64 | 75 74 m 4H | 74 73 dd 1H J 37 64 | 72 72 m 2H | 40 39 t 2H J 46 | 37 37 m 4H | 29 29 t 2H J 46 | 26 25 dd 4H J 42 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(C(=O)O)cc1CO | ir: 7 9 2 6 5 2 2 3 2 3 3 10 15 27 20 11 9 18 6 10 35 72 78 3 6 4 4 1 2 4 4 2 3 3 2 2 3 3 4 1 1 4 3 1 1 2 1 0 1 1 1 1 1 5 11 60 3 1 2 1 2 3 3 1 1 1 1 1 10 6 2 6 3 3 11 37 26 8 21 43 17 24 20 5 18 24 19 22 15 18 14 5 3 6 12 3 2 2 0 1 1 4 0 1 1 1 1 1 1 1 0 1 1 1 2 6 19 3 5 2 1 1 1 2 20 4 4 3 1 5 3 1 1 1 0 0 1 0 0 2 2 1 1 9 9 51 12 3 1 5 7 4 2 1 2 1 0 0 0 0 0 0 1 4 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 2 1 1 1 1 1 0 1 2 1 1 2 2 2 2 9 9 13 24 21 10 3 3 3 3 3 23 18 100 40 9 3 2 1 1 0 0 1 1 1 0 1 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 dt 1H J 8 19 | 78 78 dd 1H J 20 88 | 70 69 d 1H J 88 | 47 46 dd 2H J 9 57 | 46 45 hept 1H J 57 | 28 27 t 1H J 58 | 14 13 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOC(=O)NCCSC(=O)OCC=C | ir: 25 17 2 14 6 4 2 2 3 2 1 2 2 1 1 1 1 1 1 1 2 2 1 5 8 8 22 13 30 29 13 17 5 13 4 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 5 5 7 3 9 9 9 7 12 59 30 5 6 4 17 15 6 4 1 2 1 1 1 2 2 3 1 2 1 2 2 3 2 4 2 2 0 2 5 4 66 12 1 2 3 2 1 5 8 2 2 11 9 2 2 1 2 1 4 4 10 13 10 10 10 4 2 5 7 2 1 2 2 1 1 3 3 11 16 28 10 62 55 3 5 100 47 27 11 3 8 58 8 3 1 3 1 1 1 2 2 2 2 2 3 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 4 4 6 4 3 4 11 15 15 18 13 12 21 15 9 5 20 14 5 8 10 9 3 2 2 1 1 1 1 2 1 1 2 3 3 9 11 42 87 21 6 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 60 59 dddd 2H J 48 57 117 169 | 56 56 t 1H J 49 | 54 53 dddt 2H J 13 25 170 306 | 53 52 m 2H | 47 47 dt 2H J 14 53 | 46 45 dt 2H J 14 59 | 35 34 q 2H J 47 | 32 31 t 2H J 45 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2(O)OCN(C(=O)OCc3ccccc3)[C@H]2C)cc1 | ir: 21 53 60 33 13 17 12 16 21 31 17 31 10 12 13 14 8 6 4 13 14 6 4 8 5 6 3 4 9 19 10 12 11 11 5 7 6 6 18 52 40 4 4 5 5 1 3 9 2 1 3 9 9 8 38 45 12 12 7 27 10 63 26 35 25 7 28 19 27 28 28 28 20 22 33 26 20 39 43 5 8 3 3 4 3 6 6 31 45 15 14 21 18 17 6 8 5 15 25 22 33 49 15 10 3 5 8 6 37 15 31 41 14 10 9 4 7 17 13 16 21 7 28 13 17 14 33 32 11 8 9 11 66 76 31 31 13 7 4 1 2 6 6 100 21 6 6 7 39 83 97 90 10 17 11 2 3 4 2 1 1 4 8 1 1 3 2 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 2 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 2 2 2 1 3 4 3 1 2 5 3 2 3 4 7 10 13 7 27 17 64 76 59 21 13 4 8 4 7 6 40 15 3 2 3 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 8H | 70 69 m 2H | 51 51 s 2H | 51 51 dd 1H J 17 96 | 50 49 d 1H J 95 | 42 42 s 1H | 42 41 qd 1H J 18 75 | 38 38 s 2H | 13 13 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1 | ir: 0 3 5 3 2 1 1 1 2 2 6 3 3 2 4 2 1 2 6 2 1 41 6 3 2 2 4 7 3 5 9 2 2 1 1 2 3 1 4 11 20 4 6 5 15 15 27 8 2 3 3 1 3 10 4 7 7 8 10 67 4 0 5 2 20 30 3 8 9 6 4 8 4 7 7 10 6 6 4 24 19 8 1 1 9 12 100 5 1 1 1 1 1 2 1 1 5 4 4 3 2 6 3 19 18 8 17 23 9 3 3 2 5 2 2 2 2 2 4 3 7 3 13 5 4 1 3 6 7 3 2 10 5 22 12 5 1 2 2 1 2 9 3 16 3 5 17 10 7 4 6 2 2 1 0 0 1 1 4 0 1 0 1 1 8 1 1 1 0 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 4 5 3 4 12 12 10 16 4 2 2 2 1 8 52 5 5 4 5 4 3 3 3 3 5 9 64 26 9 12 11 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 80 79 tt 1H J 13 74 | 78 77 m 3H | 76 76 d 1H J 102 | 75 74 m 3H | 74 73 dd 1H J 12 97 | 71 71 d 1H J 7 | 70 70 dd 1H J 16 96 | 69 69 d 1H J 15 | 41 40 m 3H | 37 36 ddd 1H J 53 60 128 | 35 34 ddd 1H J 53 60 128 | 30 29 m 2H | 22 21 t 2H J 64 | 19 18 p 2H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)CC(OC)OC | ir: 2 2 2 2 2 3 4 10 9 8 3 1 3 6 12 4 3 7 11 10 27 19 7 3 1 2 1 0 1 1 1 0 0 1 0 1 1 1 3 3 11 2 2 1 1 2 8 13 12 5 2 0 2 7 3 2 2 1 2 8 13 19 5 5 6 23 57 82 70 7 41 18 18 48 100 39 50 90 46 8 6 12 25 42 9 2 3 2 1 0 1 1 1 1 1 1 1 1 2 1 0 1 2 3 2 3 2 3 1 3 3 3 4 4 4 5 33 33 14 9 15 48 30 33 3 3 3 3 4 3 3 6 13 6 7 6 5 5 2 2 1 1 2 1 1 0 1 0 0 1 1 1 1 0 2 7 14 24 19 10 2 2 3 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 2 4 2 4 3 4 6 24 18 11 4 7 44 63 17 21 59 47 9 4 3 5 7 40 47 85 9 1 1 2 1 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 0 0 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: 49 49 hept 1H J 15 | 47 47 dp 1H J 10 20 | 46 45 dddd 1H J 15 30 56 71 | 34 33 d 6H J 15 | 23 23 dt 2H J 14 53 | 18 17 t 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1c2ccccc2ncn1C1CCN(Cc2ccccc2)CC1 | ir: 2 3 3 9 2 1 10 2 6 3 1 2 2 1 1 1 1 1 1 7 1 1 2 1 1 1 2 28 2 4 13 30 4 5 1 3 3 9 13 43 48 19 100 44 5 8 31 18 4 2 2 2 1 6 1 2 1 1 10 8 3 15 2 3 2 1 3 8 17 5 5 5 1 1 4 7 3 8 6 5 9 2 1 13 3 7 24 2 4 20 5 2 1 29 10 2 3 4 15 8 3 7 4 4 8 7 6 5 5 21 4 4 1 3 11 4 2 2 4 8 6 8 3 8 4 4 14 21 4 2 5 4 2 5 6 17 10 18 15 27 6 6 12 34 10 2 3 54 5 5 5 4 24 3 4 3 2 4 5 87 17 13 35 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 4 4 3 1 3 5 5 6 2 10 22 15 23 95 62 24 8 0 4 4 2 0 2 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 d 1H J 17 | 82 82 m 1H | 77 76 m 2H | 75 74 ddd 1H J 35 48 81 | 73 72 m 5H | 44 44 pd 1H J 17 56 | 36 35 s 2H | 28 27 ddd 2H J 51 78 119 | 25 24 ddd 2H J 51 79 119 | 22 21 ddt 2H J 53 79 117 | 19 18 ddt 2H J 53 79 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cc2ccc(C3CC3)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C | ir: 5 18 20 13 20 30 18 22 10 6 13 8 9 17 20 19 10 19 11 12 18 39 13 12 7 6 7 2 4 4 6 5 6 5 5 3 4 5 7 5 6 4 5 4 4 5 5 4 6 11 6 5 6 6 4 4 7 6 5 2 3 6 5 2 3 5 3 2 3 4 4 2 4 3 12 7 6 12 16 17 5 14 7 9 8 16 32 59 100 13 13 15 11 13 10 23 11 9 9 3 5 3 3 5 4 9 0 3 5 3 1 4 3 3 2 3 5 4 8 6 5 3 1 5 5 5 5 6 12 3 1 3 4 2 2 19 8 6 3 3 3 2 5 3 3 4 20 8 4 6 10 9 6 3 2 4 3 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 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 3 1 3 3 2 1 2 3 2 1 2 3 2 2 2 2 2 1 2 2 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 1 1 2 2 2 2 3 2 2 2 2 2 1 2 3 3 3 2 3 2 2 3 3 3 4 8 8 7 14 11 6 11 22 6 7 7 17 60 73 63 46 28 9 4 3 3 3 2 1 3 3 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 2 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 72 72 m 2H | 71 70 dt 2H J 8 81 | 56 56 dt 1H J 25 81 | 49 48 d 1H J 57 | 47 47 hept 1H J 42 | 47 46 dd 2H J 31 64 | 40 39 m 4H | 39 38 tdd 1H J 16 58 92 | 38 37 ddd 1H J 46 55 121 | 37 36 t 1H J 45 | 36 35 m 2H | 26 25 m 1H | 23 23 s 2H | 19 18 m 2H | 16 15 m 2H | 15 14 d 6H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(Oc2ccc(Cl)cc2)c[nH]1 | ir: 2 1 2 2 2 2 2 1 3 4 5 2 9 3 2 5 2 4 10 5 3 5 10 100 10 1 2 2 2 0 4 2 1 1 1 2 2 1 1 2 1 1 2 2 2 2 7 35 9 3 3 2 2 4 14 42 3 2 2 3 2 1 2 2 2 1 2 2 6 3 2 1 2 2 2 7 24 30 3 6 6 2 2 2 6 4 2 2 1 5 2 2 1 1 2 1 2 4 2 1 1 2 4 2 1 1 1 1 2 2 49 2 1 2 2 2 7 13 4 2 2 8 4 8 5 3 1 2 2 13 3 1 1 2 1 1 2 2 2 2 2 2 1 2 35 15 60 10 9 3 2 5 4 75 3 0 1 3 2 1 2 4 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 2 2 2 2 2 1 2 4 2 2 11 20 7 22 11 10 3 3 2 2 20 6 2 2 2 1 1 2 1 1 2 2 2 3 5 7 8 2 8 54 6 3 1 2 2 2 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; 1HNMR: 75 74 dd 1H J 16 75 | 74 73 m 2H | 71 70 d 1H J 18 | 70 70 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(c1nc(O)c2cccc(Br)c2n1)C(C)C | ir: 3 3 3 4 7 4 5 4 3 3 4 6 4 4 8 4 7 25 6 5 4 4 3 3 3 6 12 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 7 4 0 41 4 4 5 4 4 3 5 10 32 41 5 4 4 4 7 10 6 6 5 4 4 3 3 4 18 12 6 6 8 15 6 3 3 3 3 5 3 3 8 4 3 3 10 4 3 4 4 5 4 4 4 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 14 6 5 3 3 4 4 4 4 3 11 14 8 4 5 8 4 5 4 7 3 10 57 5 41 1 3 4 4 25 10 5 3 3 4 15 10 2 2 3 3 17 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 4 3 3 2 3 3 3 3 3 3 3 3 4 6 6 4 5 13 14 4 3 3 3 2 3 4 2 2 100 2 3 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 81 81 dd 1H J 12 98 | 78 77 dd 1H J 12 89 | 74 73 dd 1H J 89 98 | 47 46 hept 1H J 73 | 37 36 q 2H J 78 | 14 13 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cn3)cc2)c1NC(=O)OC(C)c1ccccc1Cl | ir: 2 2 2 3 1 2 4 2 1 2 1 2 2 3 5 3 3 6 10 11 11 20 14 11 15 10 4 2 2 2 1 2 4 1 3 2 4 1 2 3 2 2 12 4 1 3 3 5 4 7 5 4 3 18 7 5 3 3 1 2 1 1 1 0 0 1 1 2 1 4 1 1 2 0 1 1 5 5 7 8 4 3 2 2 1 2 4 2 3 4 1 4 3 3 1 1 1 1 1 0 2 1 5 2 5 1 1 1 1 1 1 0 1 1 1 1 3 2 4 2 4 1 2 3 5 2 0 2 4 1 1 1 8 2 0 5 29 2 9 26 1 7 7 6 4 5 2 0 20 3 7 1 1 3 1 0 1 2 7 1 3 1 1 0 2 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 3 2 3 3 2 11 17 8 5 1 1 2 2 7 12 60 100 44 13 5 2 1 0 1 1 2 1 1 2 1 10 22 2 1 2 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 dt 1H J 10 19 | 82 82 s 1H | 79 78 m 4H | 77 76 d 1H J 82 | 75 74 m 2H | 74 74 ddd 1H J 7 20 70 | 73 72 m 2H | 62 61 m 1H | 36 36 d 2H J 9 | 23 23 s 2H | 17 17 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)CBr)C(=O)Nc1ccc(Cl)cc1 | ir: 10 14 6 8 14 14 2 5 9 26 31 15 10 4 2 4 6 3 4 9 10 8 6 9 20 9 7 10 8 13 10 8 8 12 19 18 12 5 11 17 18 15 10 12 14 15 11 12 5 3 7 10 17 6 33 79 100 12 8 7 3 0 3 5 3 0 4 7 13 10 4 12 7 3 4 6 2 3 4 4 2 2 4 4 3 2 9 6 3 3 5 6 4 5 6 5 7 21 7 5 2 4 6 17 37 5 7 5 4 5 5 14 10 10 12 7 6 8 11 6 9 6 15 13 24 23 12 6 5 7 7 3 3 4 5 2 3 5 6 3 8 15 51 15 8 53 62 13 62 41 81 44 17 23 7 5 4 4 3 2 3 7 16 4 3 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 3 2 4 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 4 2 2 3 3 2 2 3 3 3 3 5 4 3 7 9 9 4 7 9 12 5 10 14 64 28 46 87 17 7 8 7 6 2 4 5 3 2 4 5 2 1 3 5 3 2 7 7 7 28 94 77 60 10 6 5 4 3 3 3 2 3 3 3 2 2 3 3 2 3 4 3 2 2 4 3 2 3 4 3 2 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 3 2 2 4 3 2 2 4 3 2 3 4 3 1; 1HNMR: 94 93 s 1H | 76 76 m 2H | 74 73 m 2H | 41 41 d 1H J 134 | 40 40 d 1H J 134 | 38 38 q 1H J 67 | 13 12 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc21 | ir: 2 6 11 6 7 3 0 4 2 3 3 2 15 9 7 3 3 1 13 4 3 1 4 9 1 1 0 1 2 2 2 1 6 4 1 1 2 0 1 5 3 0 1 4 5 11 1 1 1 0 1 4 2 63 52 37 5 9 1 4 5 4 3 2 2 2 6 16 8 4 1 0 0 0 0 1 0 2 2 9 17 22 2 6 11 1 3 15 14 8 7 6 100 14 4 3 3 1 1 2 1 1 1 1 0 0 1 0 1 6 2 1 0 1 2 2 2 2 4 7 2 2 14 9 2 1 1 7 3 2 3 3 1 1 1 0 0 7 5 0 0 0 1 0 1 14 8 8 26 4 6 3 14 10 14 4 1 0 0 0 1 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 2 2 1 1 1 0 1 5 7 3 7 30 18 4 3 3 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 d 1H J 24 | 77 76 m 2H | 76 75 m 2H | 74 74 dd 1H J 25 87 | 73 73 d 1H J 87 | 42 42 m 2H | 33 33 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1O | ir: 3 23 19 26 11 24 14 24 7 6 9 9 8 10 31 17 23 14 4 9 4 9 8 9 7 3 5 1 7 7 2 4 7 7 5 14 21 70 43 12 22 9 11 6 7 11 12 16 28 19 7 3 6 6 4 9 9 2 3 2 2 3 2 2 5 8 7 6 10 11 7 4 12 1 3 6 12 11 21 33 5 3 2 6 2 4 6 8 4 3 2 3 15 32 17 6 3 4 8 4 9 9 2 3 4 7 12 6 4 9 7 8 2 4 4 4 5 5 15 7 20 33 33 6 9 6 5 3 5 7 7 4 5 5 3 3 3 3 6 10 20 21 4 28 61 100 32 11 7 32 20 9 45 17 46 22 4 0 1 2 1 4 3 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 5 5 3 5 1 3 3 2 4 7 21 8 8 26 11 0 3 3 2 1 11 62 8 2 3 1 3 2 3 5 17 36 35 6 9 2 9 28 30 51 8 2 3 29 95 5 5 2 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 dt 1H J 8 78 | 69 68 ddt 1H J 8 18 79 | 67 66 dt 1H J 8 17 | 63 63 t 1H J 49 | 56 56 s 2H | 54 54 s 1H | 42 41 t 2H J 62 | 39 39 d 2H J 10 | 36 36 d 2H J 9 | 35 34 td 2H J 49 66 | 27 26 m 4H | 26 25 t 2H J 60 | 25 24 s 2H | 19 18 p 4H J 20 | 17 15 m 6H | 14 13 h 2H J 65 | 10 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CN(c2cccc3cccnc23)CCN1CC(O)CN1CCc2ccccc2C1 | ir: 2 5 4 8 5 6 7 5 7 10 9 12 8 15 3 9 6 3 1 10 6 3 2 3 2 3 2 4 5 2 1 2 3 2 1 3 3 3 2 2 3 20 7 3 10 100 24 4 3 8 4 4 8 11 1 1 5 2 2 1 2 8 15 1 4 3 3 4 5 4 3 1 2 2 1 2 4 5 1 14 7 3 3 7 9 6 14 7 9 19 15 9 3 5 3 3 10 4 8 11 3 5 3 3 2 2 2 3 3 3 3 2 2 2 4 6 2 3 4 8 3 5 6 4 3 3 2 2 3 1 1 2 1 2 1 4 6 7 4 6 6 3 2 1 4 1 8 4 5 15 24 2 1 0 3 11 2 1 1 1 2 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 3 1 2 1 1 2 3 2 5 5 6 29 28 5 2 2 1 1 3 6 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: 86 86 dd 1H J 17 39 | 82 82 dt 1H J 17 83 | 78 77 dt 1H J 15 89 | 76 75 dd 1H J 40 82 | 74 74 t 1H J 85 | 72 71 m 4H | 71 71 dd 1H J 13 82 | 42 41 s 2H | 42 41 m 1H | 39 38 m 2H | 38 38 dd 1H J 58 121 | 37 37 d 1H J 136 | 36 34 m 5H | 30 29 m 2H | 29 29 ddd 1H J 48 58 123 | 28 28 td 2H J 7 54 | 28 27 dd 1H J 55 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H]1COCCN1c1cc(-c2ccc(C#N)c(F)c2)nc(NC)n1 | ir: 2 3 1 4 4 2 1 1 2 2 3 5 7 1 2 2 1 5 9 6 0 1 2 1 1 2 1 3 1 1 1 1 2 3 1 1 4 33 20 1 1 2 2 0 2 3 1 0 1 0 0 0 1 3 2 8 1 2 3 0 1 2 4 2 6 16 5 5 3 1 3 1 2 9 5 1 1 1 1 1 5 2 1 0 2 1 2 3 1 1 0 0 2 5 0 1 3 2 3 2 1 1 0 0 1 2 0 1 5 2 1 1 1 1 0 1 2 1 1 4 4 1 0 1 2 4 1 1 1 0 0 1 2 3 1 1 1 1 1 1 7 2 0 3 4 66 11 100 6 7 8 3 1 1 1 1 4 31 9 1 1 1 3 6 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 1 1 1 1 1 1 4 3 4 11 7 4 3 3 1 1 1 0 0 0 0 0 2 0 1 0 0 1 0 1 1 1 3 7 11 46 6 2 3 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; 1HNMR: 79 78 m 2H | 77 76 m 1H | 66 66 s 1H | 57 56 q 1H J 48 | 39 38 m 3H | 38 36 m 2H | 36 35 m 2H | 30 30 d 3H J 47 | 18 17 dp 1H J 75 119 | 16 15 dp 1H J 75 119 | 10 9 td 3H J 15 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC(Cc2ccccc2)C(F)(CNC2CC2)C1 | ir: 3 2 3 4 5 6 2 10 4 16 16 14 12 4 3 1 1 2 1 1 5 11 1 4 2 1 1 2 1 4 7 3 5 1 5 11 5 24 14 27 15 11 9 6 9 28 17 5 4 6 4 11 4 2 2 1 1 1 3 1 1 2 4 1 1 1 4 19 3 2 2 1 7 2 1 1 1 2 5 0 1 0 1 4 1 2 4 2 3 3 5 2 2 4 2 8 3 3 7 6 2 2 4 2 1 7 2 2 2 1 6 5 6 17 27 52 25 44 31 5 11 14 20 34 11 14 6 6 3 3 8 21 2 13 11 17 4 2 3 1 1 4 6 4 7 6 4 2 3 3 12 100 12 2 2 2 1 0 1 3 0 3 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 1 0 0 1 0 0 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 3 4 2 3 2 3 4 7 8 11 26 25 8 47 21 17 8 4 3 1 2 1 1 1 1 1 2 1 2 3 2 3 46 47 28 9 3 3 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 72 71 dtd 2H J 8 15 61 | 39 38 dd 1H J 128 145 | 38 37 m 1H | 36 35 dd 1H J 128 145 | 35 34 ddq 2H J 38 76 100 | 33 32 ddd 1H J 40 130 152 | 30 29 ddd 1H J 41 130 154 | 29 29 m 1H | 27 25 m 3H | 15 14 s 7H | 9 8 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(NS(C)(=O)=O)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 | ir: 1 5 10 8 4 4 4 4 5 4 2 4 5 5 5 12 11 3 1 1 3 17 2 1 0 1 2 1 1 1 1 4 7 4 4 2 1 1 2 2 1 1 2 3 3 3 12 4 3 6 12 7 7 23 23 11 7 15 7 2 3 5 4 2 2 4 4 9 14 26 73 77 5 0 3 3 1 1 2 19 2 3 5 22 38 17 12 28 58 10 5 10 25 30 4 8 1 1 1 4 1 3 7 26 5 5 9 10 2 3 1 2 1 1 1 2 2 5 3 7 10 6 11 12 4 2 2 1 1 2 1 3 1 1 0 1 2 1 47 30 1 6 5 3 1 27 24 2 9 12 1 1 6 3 1 1 1 1 1 1 3 12 7 1 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 1 1 2 2 1 1 0 1 0 0 2 2 2 2 6 6 6 14 9 25 100 19 5 3 2 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 9 9 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; 1HNMR: 96 96 s 1H | 81 81 d 1H J 8 | 78 78 m 2H | 76 76 m 2H | 75 74 dddd 1H J 7 21 30 121 | 73 72 m 1H | 73 72 s 1H | 72 71 dddd 1H J 22 36 88 101 | 60 59 dd 1H J 8 28 | 30 30 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Br)cc(C)c1N1C(=O)C(C)C(C#N)=C1N | ir: 18 13 10 16 14 13 18 4 3 6 11 2 5 6 7 6 3 4 3 7 10 7 3 4 4 6 3 6 2 5 4 5 11 42 10 42 20 9 6 6 5 6 19 7 5 6 7 6 3 3 3 3 4 4 5 4 2 6 4 2 2 2 2 11 14 5 4 6 6 6 13 14 2 4 3 3 5 19 2 3 2 2 3 5 16 7 11 10 7 7 5 2 3 2 2 4 9 6 2 2 2 3 6 4 2 3 9 6 2 2 3 1 2 3 2 3 7 6 2 4 6 4 4 4 3 2 1 3 6 6 6 2 2 2 1 2 2 2 1 2 32 1 2 3 3 1 1 6 6 5 100 42 1 6 7 6 17 69 59 6 7 4 2 2 2 2 1 1 2 2 1 1 1 2 1 1 1 2 2 1 1 2 14 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 2 1 2 1 1 1 2 2 3 5 4 2 2 2 3 2 3 4 4 4 8 5 9 9 6 26 20 12 7 3 3 2 2 2 1 2 2 1 1 1 2 1 0 4 65 22 4 1 1 2 2 1 1 2 2 2 9 20 2 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 s 2H | 58 58 s 2H | 36 36 q 1H J 64 | 23 23 s 6H | 13 12 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1ccc(O/C=C\C(=O)O)cc1 | ir: 0 0 0 0 0 0 1 2 1 1 0 0 1 0 0 0 0 0 1 0 4 5 5 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 1 0 1 1 2 2 1 1 0 0 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 0 5 3 2 1 0 0 0 0 0 2 1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 2 5 9 2 1 1 0 0 1 0 0 0 0 0 0 2 6 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 5 6 6 3 2 1 1 1 1 4 8 100 12 5 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 d 1H J 88 | 71 70 dt 2H J 9 81 | 69 68 m 2H | 54 54 d 1H J 88 | 36 35 t 2H J 59 | 33 32 s 3H | 28 28 tt 2H J 9 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2c3c(nc(C(C)(C)C(=O)O)c2-c2nnn[nH]2)CCCCC3)ccn1 | ir: 0 2 2 1 3 3 3 3 3 3 3 9 3 2 2 3 5 5 9 8 3 8 56 52 9 3 5 6 5 5 3 3 2 1 3 2 2 2 6 1 1 2 2 1 3 5 8 6 4 7 5 2 2 6 4 9 6 4 15 33 19 5 5 7 7 3 3 1 3 4 4 17 4 10 9 6 3 10 26 3 3 5 9 10 9 4 3 2 4 2 2 3 2 2 1 1 2 2 1 1 2 2 2 10 2 3 1 1 2 2 2 3 4 4 11 5 4 3 6 8 5 7 11 10 16 6 2 3 7 2 9 8 4 3 2 4 8 14 2 2 2 2 2 1 26 11 22 5 3 0 0 13 100 8 3 0 1 2 1 1 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 2 2 2 3 2 2 2 1 2 3 9 7 4 5 6 18 7 2 3 3 4 3 12 18 95 26 19 18 4 2 2 5 6 4 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; 1HNMR: 86 85 d 1H J 46 | 80 79 d 1H J 22 | 74 74 dd 1H J 22 46 | 31 30 m 2H | 29 28 m 2H | 26 26 s 3H | 18 17 m 7H | 16 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOC(=O)N1CCC[C@H]1C(=O)OC | ir: 8 6 6 8 19 11 29 33 6 7 4 6 7 5 5 8 5 4 3 4 4 2 4 5 4 3 4 7 7 5 2 5 5 2 2 4 4 1 2 4 4 2 3 5 6 4 3 4 3 1 2 4 3 2 4 6 5 5 8 8 7 7 5 11 6 9 11 7 9 6 7 15 6 8 6 8 5 3 4 5 2 2 4 4 2 2 5 4 3 6 7 5 3 3 7 8 8 7 5 4 2 3 5 4 5 14 22 10 13 22 18 10 6 7 12 8 3 5 10 10 8 8 5 6 3 6 6 4 4 7 6 7 19 10 7 9 15 21 23 16 7 9 10 100 15 1 3 8 7 0 47 68 4 6 4 1 2 5 4 3 3 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 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 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 4 2 3 4 3 3 4 7 4 6 6 14 16 15 13 28 30 8 13 10 7 5 10 12 7 6 6 8 5 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1; 1HNMR: 60 59 m 1H | 53 53 ddt 1H J 13 25 170 | 53 52 m 1H | 47 46 dt 2H J 13 60 | 43 43 ddt 1H J 19 41 60 | 37 37 s 2H | 36 36 m 1H | 35 34 m 1H | 22 21 m 1H | 20 18 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)c(Br)s1 | ir: 2 3 5 5 0 3 3 2 1 2 3 5 2 3 4 3 1 4 7 6 8 6 10 6 2 3 3 1 2 3 8 3 4 9 10 4 3 11 4 1 1 4 2 0 2 3 2 0 2 4 4 7 5 10 16 37 5 14 4 1 2 3 2 1 16 6 21 2 4 4 3 6 10 6 8 2 3 3 2 1 3 4 2 5 4 3 3 2 3 3 2 13 6 6 2 11 5 5 2 2 3 2 1 2 3 2 1 3 10 3 1 2 5 3 1 2 3 2 3 3 4 1 74 5 13 8 5 2 20 7 10 2 2 2 2 2 2 2 2 4 2 2 2 1 1 6 8 100 12 11 3 5 4 1 1 4 2 0 1 3 2 2 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 2 3 2 1 2 3 2 2 2 3 2 3 11 4 5 39 18 9 4 0 3 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3; 1HNMR: 78 78 dd 1H J 22 36 | 76 76 ddd 1H J 21 39 84 | 73 73 dd 1H J 86 102 | 44 43 q 2H J 64 | 13 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc(-c2c[nH]nc2-c2ccncc2)cc1 | ir: 10 4 4 5 5 4 4 5 5 5 4 4 4 10 7 4 4 4 4 9 8 5 5 4 4 5 4 4 4 4 4 5 8 4 4 7 4 5 13 13 5 4 7 4 5 8 6 6 10 28 34 9 7 10 10 42 9 6 4 4 94 5 4 15 13 4 4 4 6 6 4 5 4 8 62 9 27 4 6 6 25 5 4 8 8 9 6 19 4 4 4 4 4 10 7 7 10 7 20 9 4 4 5 4 4 4 4 4 3 4 5 6 12 11 4 4 13 5 6 23 8 8 19 7 6 6 4 7 6 8 14 30 14 10 5 5 5 4 5 8 8 7 3 6 5 0 10 20 33 6 5 4 9 4 4 4 4 4 4 4 4 13 6 4 6 4 4 3 4 4 12 5 4 4 4 4 4 4 4 4 4 4 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 4 7 6 3 8 30 100 48 33 30 23 11 10 20 13 12 13 11 17 14 7 5 4 7 5 7 7 5 4 4 4 4 4 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 89 89 d 1H J 37 | 87 86 m 2H | 79 79 d 1H J 35 | 77 77 m 2H | 76 76 m 2H | 74 74 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCc1cc2c[nH]c(=O)nc2o1 | ir: 5 3 2 2 2 4 2 1 1 1 2 1 0 3 4 2 0 2 4 1 1 7 47 65 0 14 5 4 2 2 2 1 1 2 6 1 2 3 3 1 5 2 2 3 2 6 9 60 62 9 6 5 2 3 2 1 2 2 2 1 3 4 11 6 3 2 1 1 1 1 2 1 2 2 3 5 6 3 3 2 2 2 1 1 3 2 1 1 2 1 1 1 2 2 1 2 3 2 4 5 3 2 1 2 6 7 3 14 8 4 2 3 4 8 4 4 4 3 5 8 6 2 1 2 3 3 1 3 12 10 9 2 3 4 2 2 3 2 9 98 22 6 3 3 2 4 6 7 10 3 1 2 2 2 3 9 60 100 4 2 2 2 4 8 2 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 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 2 3 4 4 4 4 3 2 2 3 2 3 11 19 7 3 3 10 22 21 14 7 2 1 1 2 2 1 1 1 2 2 2 2 2 2 2 3 6 11 45 23 30 11 3 3 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2; 1HNMR: 78 78 d 1H J 65 | 67 67 d 1H J 12 | 26 25 td 2H J 9 71 | 17 16 tt 2H J 72 88 | 14 13 m 1H | 13 13 q 2H J 15 | 13 12 m 12H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cccc(C(=O)CC#N)c1 | ir: 11 6 7 20 11 4 0 5 8 9 13 10 15 10 4 6 5 3 1 4 6 5 5 11 10 9 9 5 5 5 7 8 18 20 21 11 5 12 30 26 12 3 3 6 4 4 23 68 37 5 3 8 6 3 5 20 21 11 11 10 8 1 13 10 5 5 6 11 8 13 12 12 7 12 8 10 15 24 14 8 4 8 8 5 2 2 4 4 1 1 5 11 6 3 15 10 1 2 5 3 0 2 5 3 1 6 7 4 1 8 10 8 3 9 17 8 2 6 9 10 6 15 8 43 38 14 15 35 19 25 9 3 2 5 5 2 2 9 13 35 28 21 8 66 67 48 12 4 7 7 5 1 13 19 5 0 7 6 7 0 2 8 20 3 3 5 3 0 3 5 2 0 3 5 2 0 3 5 19 7 17 5 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 4 1 1 3 3 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 4 3 0 2 5 2 0 2 5 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 4 2 4 4 5 4 9 10 6 4 6 9 8 1 12 37 27 14 56 86 100 12 10 11 7 3 4 4 3 2 3 4 2 2 4 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1; 1HNMR: 78 77 ddd 1H J 10 21 79 | 74 73 m 2H | 70 69 ddd 1H J 9 18 81 | 43 42 s 2H | 40 39 q 2H J 67 | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CNCCN1c1nc2cc(Cl)cc(CC3CCCCC3)c2o1 | ir: 2 3 5 8 2 5 7 6 5 12 16 82 13 6 13 6 14 16 10 33 20 8 23 9 11 9 11 9 1 9 6 37 24 4 5 2 2 5 6 8 2 4 4 6 4 7 26 45 17 8 14 13 6 10 6 22 100 26 14 6 7 10 7 26 13 17 44 60 15 14 4 3 5 5 3 5 11 4 2 1 6 4 2 1 2 2 3 1 10 4 6 14 9 9 6 18 4 10 13 27 12 7 11 6 5 11 11 19 4 10 12 26 37 23 60 77 58 19 2 18 22 7 4 7 15 57 48 58 21 10 14 21 15 14 56 10 5 5 28 36 6 3 0 48 50 6 4 2 3 1 1 2 2 1 1 2 4 2 1 2 19 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 3 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 0 2 2 0 0 2 2 0 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 3 11 5 10 5 6 5 5 6 10 8 13 50 17 6 44 20 15 4 0 3 5 2 3 2 5 3 8 8 4 5 3 8 7 73 55 9 8 3 1 2 1 1 0 2 1 0 1 2 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 76 75 d 1H J 22 | 72 71 dt 1H J 9 20 | 40 39 m 2H | 39 38 ddd 1H J 29 53 147 | 31 30 m 2H | 30 29 ddt 1H J 30 53 126 | 28 27 ddd 1H J 42 50 117 | 27 27 dd 2H J 8 86 | 20 20 tt 1H J 31 42 | 19 18 tp 1H J 60 85 | 16 13 m 8H | 14 13 m 1H | 13 12 m 1H | 13 12 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(N)=O)c(Cl)c4)ccc3o2)CC1 | ir: 3 2 3 5 4 3 2 4 3 4 8 9 4 3 7 13 5 3 9 10 4 2 2 1 3 2 6 1 3 5 39 10 5 3 2 1 3 0 1 2 4 9 5 2 2 2 1 1 1 0 1 1 1 2 6 1 3 3 3 2 1 1 2 1 1 0 6 9 3 2 2 2 2 1 4 2 1 2 2 1 1 1 1 0 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 3 2 7 1 1 1 3 9 5 6 3 5 5 7 5 3 10 1 11 6 4 2 2 2 2 4 2 2 6 14 4 3 2 3 1 0 2 2 37 2 1 1 2 5 2 35 85 11 6 2 2 2 8 100 11 10 3 5 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 1 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 0 1 0 0 1 0 1 1 1 1 2 2 1 2 2 2 1 1 1 1 2 5 12 8 10 20 11 2 1 1 1 0 1 1 0 0 0 1 0 1 1 1 0 17 0 0 1 1 1 1 1 0 1 1 0 2 51 1 2 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 d 1H J 22 | 79 79 d 1H J 81 | 78 77 dd 1H J 22 81 | 77 76 d 1H J 22 | 76 76 m 2H | 68 68 s 2H | 38 37 ddd 2H J 81 108 123 | 37 36 ddd 2H J 82 109 123 | 31 30 p 1H J 56 | 24 23 dddd 3H J 56 81 108 150 | 21 20 dddd 3H J 55 81 108 150 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c3cnc(N)nc3n(C3CCCC3)c2n1 | ir: 3 3 3 2 5 2 3 4 2 8 3 4 3 4 4 2 3 3 4 3 4 4 8 3 2 2 4 2 2 2 4 2 2 4 4 8 20 46 12 10 11 9 9 5 4 2 3 2 3 1 3 2 2 6 5 3 2 17 3 2 2 2 3 3 2 1 1 2 2 1 2 2 2 3 5 2 2 1 2 2 1 1 1 1 1 2 1 4 7 3 2 2 1 1 2 11 1 1 2 1 1 1 2 1 1 2 2 2 3 5 5 4 2 3 3 2 1 2 2 1 2 2 16 4 2 3 2 2 2 2 2 1 1 3 6 2 2 3 5 8 2 2 4 2 7 37 40 53 17 12 14 4 1 6 7 2 67 0 2 3 3 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 2 2 2 7 1 8 7 4 4 2 1 1 2 2 1 1 1 3 1 2 1 2 2 3 12 27 3 3 4 2 1 2 3 2 0 4 5 100 4 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; 1HNMR: 90 90 s 1H | 82 81 d 1H J 77 | 70 69 s 2H | 68 68 d 1H J 77 | 44 43 p 1H J 35 | 40 39 s 3H | 22 21 m 2H | 19 18 m 3H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCSc1cc(C=O)nc2c1ccc1cccnc12 | ir: 1 2 2 1 1 1 3 1 0 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 0 2 1 1 1 2 1 1 1 1 1 0 1 2 1 2 2 7 100 10 2 0 1 1 1 2 3 1 1 1 1 1 1 1 2 2 3 3 6 15 5 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 14 1 2 1 0 1 1 0 1 1 1 1 2 2 11 5 1 1 3 15 3 3 4 5 1 1 1 1 1 4 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 14 7 1 1 12 3 1 1 0 32 1 1 10 2 1 1 5 0 1 4 1 1 1 1 10 8 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 5 3 4 7 18 6 5 3 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 96 95 s 1H | 91 91 dd 1H J 16 40 | 85 84 dd 1H J 17 83 | 81 80 d 1H J 95 | 80 80 d 1H J 95 | 77 77 dd 1H J 39 83 | 75 74 s 1H | 30 29 t 2H J 53 | 17 16 qt 2H J 53 71 | 10 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(C)cc1-n1c(=O)n(C)c2cnc3ccc(-c4ccc(C(N)=O)nc4)cc3c21 | ir: 3 3 3 6 2 4 8 5 3 3 3 4 3 4 7 3 4 5 7 20 19 15 13 7 5 3 1 4 9 5 6 59 100 18 9 3 3 9 5 18 13 6 6 2 2 8 3 3 2 3 2 3 3 7 19 47 9 5 6 1 3 2 10 6 9 3 6 4 9 13 4 4 3 5 5 4 4 5 3 2 2 3 5 5 3 2 1 3 3 5 5 1 3 3 2 8 21 3 2 2 3 3 9 2 2 2 1 2 3 2 2 6 29 4 0 4 6 3 5 5 5 5 5 5 5 4 3 3 7 4 61 5 3 3 2 2 2 6 3 7 20 3 2 4 2 1 2 4 5 2 7 11 10 6 12 75 13 9 51 2 3 7 5 1 2 2 2 1 6 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 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 1 2 3 2 2 4 3 2 5 4 1 18 22 44 18 11 7 6 7 2 2 3 3 2 1 2 2 1 2 4 33 2 2 2 2 1 1 2 2 2 1 3 9 66 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; 1HNMR: 90 90 d 1H J 20 | 89 89 s 1H | 88 88 d 1H J 25 | 80 80 m 2H | 80 79 m 2H | 74 73 s 1H | 64 64 s 2H | 38 38 s 3H | 36 36 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1ccc(F)cc1OCC(F)(F)F | ir: 1 3 3 3 3 1 4 5 8 14 6 6 3 9 6 4 7 14 12 17 25 91 89 19 10 3 3 2 2 1 3 2 1 5 7 3 1 1 2 8 2 2 1 3 2 9 6 5 5 2 2 1 1 4 6 44 3 0 1 1 2 4 2 2 1 6 22 2 10 6 5 3 2 1 1 5 6 8 23 12 12 7 1 2 3 4 11 6 6 8 6 6 3 4 4 1 5 10 6 7 10 16 6 4 3 14 3 2 2 0 1 1 1 2 3 7 3 2 6 9 10 7 4 8 3 3 2 2 3 2 3 1 1 0 0 1 1 2 1 1 3 6 8 25 3 10 5 2 2 27 4 1 1 11 1 1 0 1 0 0 1 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8 6 1 1 1 1 1 2 4 10 8 13 100 15 3 1 1 1 1 0 1 3 2 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; 1HNMR: 73 73 ddt 1H J 9 46 82 | 69 68 ddd 1H J 22 82 104 | 65 65 dd 1H J 21 121 | 48 47 q 2H J 130 | 36 35 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)CCCN3CC(F)(F)F | ir: 13 3 16 7 5 6 5 2 2 3 10 2 3 7 4 2 3 4 4 9 22 6 2 3 2 1 1 1 3 2 1 2 3 9 13 5 15 3 5 0 19 2 1 2 2 2 2 2 6 2 1 1 2 1 1 2 4 1 1 1 1 1 2 2 8 4 100 33 7 7 2 2 1 2 1 1 1 1 1 2 8 8 19 5 3 32 7 4 2 2 3 2 3 6 6 5 2 3 19 44 3 14 5 3 11 4 5 3 1 2 3 3 1 2 6 21 15 9 3 3 2 2 3 2 2 2 2 2 3 4 2 2 2 2 3 2 1 5 2 1 1 3 3 4 3 2 2 7 4 2 1 3 13 2 2 3 6 29 2 0 3 7 18 36 2 1 2 3 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 2 2 2 1 2 2 2 0 12 1 3 8 35 20 11 3 2 1 1 2 1 1 1 1 1 1 2 2 1 2 2 3 5 1 13 41 14 14 4 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 q 1H J 7 | 71 71 s 1H | 71 71 q 1H J 18 | 41 39 q 2H J 128 | 36 35 m 2H | 29 27 tdd 2H J 9 30 72 | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CN(CCCS(C)(=O)=O)c2ccc(S(C)(=O)=O)cc2)ccc1F | ir: 27 25 31 13 22 28 23 18 16 12 13 27 33 22 4 9 21 14 19 9 7 9 8 7 6 6 6 6 6 5 6 5 8 12 14 24 35 29 24 8 13 9 9 11 13 9 6 8 9 9 10 6 15 27 68 46 28 50 15 13 6 7 14 23 22 67 11 18 33 29 33 9 8 8 9 7 7 5 6 7 7 7 15 69 100 74 77 29 18 19 16 9 16 13 14 11 18 10 21 25 16 19 46 51 15 74 0 11 12 7 6 7 8 7 7 9 12 12 45 61 22 26 13 17 16 11 8 9 5 6 7 7 7 8 7 6 5 6 6 6 6 7 12 6 7 7 7 9 28 56 10 10 21 15 15 7 7 6 7 8 8 10 25 9 7 6 5 6 6 5 5 6 5 5 5 6 6 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 5 5 5 6 5 5 6 5 5 5 5 6 5 5 5 5 5 6 6 5 10 13 10 12 12 10 9 8 7 7 9 10 12 24 93 60 22 80 69 45 21 13 6 11 11 7 5 7 7 5 4 6 6 6 5 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 77 76 m 2H | 71 70 m 4H | 69 68 ddt 1H J 8 18 33 | 46 45 t 2H J 8 | 39 39 s 3H | 34 34 t 2H J 70 | 33 32 s 3H | 31 30 t 2H J 103 | 30 30 s 3H | 20 19 tt 2H J 69 103 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Nc2nccc(-c3ccc(OCC4(C)COC4)c(C#N)c3)n2)cn1 | ir: 0 0 1 2 1 1 2 2 3 1 1 2 0 0 1 0 1 1 2 9 5 2 1 1 1 11 12 3 1 1 1 1 2 3 5 1 1 1 0 1 3 1 1 1 2 1 1 1 0 1 2 2 4 28 100 6 2 8 1 3 1 1 5 1 4 6 1 2 3 11 3 4 10 2 1 1 4 0 1 1 0 0 0 0 1 0 1 1 2 1 1 1 1 0 1 1 1 3 1 1 0 0 2 1 3 1 13 5 1 0 0 0 1 0 1 1 1 1 1 1 0 1 1 1 1 2 1 1 1 0 1 0 0 1 3 12 9 4 2 1 4 33 3 6 2 1 1 43 15 20 9 19 9 2 15 7 20 5 1 1 0 1 1 12 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 5 8 29 7 6 2 3 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 6 24 16 63 46 2 2 1 0 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; 1HNMR: 88 88 d 1H J 19 | 84 84 s 1H | 83 83 d 1H J 48 | 82 82 d 1H J 21 | 80 79 dd 1H J 20 88 | 74 74 dd 1H J 19 74 | 73 73 d 1H J 49 | 72 72 m 1H | 72 71 d 1H J 88 | 41 41 s 2H | 39 39 d 2H J 101 | 37 36 d 2H J 101 | 25 25 d 3H J 7 | 10 9 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1cc(-c2cc(N)[nH]n2)c2ccccc21 | ir: 15 8 12 11 6 5 4 3 1 8 10 3 2 3 5 2 1 2 3 1 6 2 1 1 1 1 1 1 2 1 1 2 1 2 3 2 1 1 2 2 2 4 22 6 2 4 11 82 54 13 7 2 1 2 2 2 1 1 1 2 1 1 1 2 2 4 5 3 2 0 9 13 13 4 7 15 5 1 2 6 20 38 7 2 5 1 1 1 1 1 3 3 1 1 1 1 1 2 2 2 4 2 4 3 2 2 3 1 0 3 27 7 5 3 5 2 3 1 10 3 2 1 1 2 3 1 1 1 1 1 2 1 3 1 1 1 1 0 33 5 1 14 3 2 2 8 6 0 1 3 2 6 6 8 1 3 1 1 7 8 5 4 4 56 11 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 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 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 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 3 6 5 3 5 17 17 15 16 11 2 2 1 0 1 1 1 1 1 1 0 0 2 8 23 8 2 1 1 1 1 7 13 10 2 100 34 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 94 94 s 1H | 81 80 m 1H | 74 73 m 1H | 73 72 pd 2H J 16 71 | 71 71 q 1H J 8 | 60 60 s 1H | 58 57 s 2H | 40 40 qd 2H J 8 51 | 14 13 t 3H J 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CN1N=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | ir: 1 17 15 1 1 4 8 2 2 4 2 9 9 2 1 5 6 1 1 1 1 2 1 0 1 0 0 0 0 1 1 1 0 1 1 3 2 0 1 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 1 1 0 0 1 2 3 2 1 4 2 1 1 1 1 1 1 3 5 9 6 4 4 2 4 14 12 7 9 16 45 25 28 18 36 54 6 4 3 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 4 3 2 1 3 24 3 5 15 11 5 41 34 3 2 1 2 1 1 0 1 1 0 1 0 0 0 0 1 0 0 0 0 1 1 2 1 1 1 1 3 1 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 1 0 1 0 1 1 1 0 1 1 2 1 1 2 2 1 1 2 3 6 1 0 1 0 0 0 0 0 0 1 0 0 1 1 1 3 54 29 3 0 9 100 22 4 1 2 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 81 80 s 2H | 80 80 s 1H | 36 35 d 2H J 60 | 21 20 dp 1H J 62 125 | 10 10 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C=C(C#N)C(=O)c1ccc(Cl)nc1 | ir: 3 5 8 7 5 5 7 6 3 6 7 6 4 6 7 4 2 5 7 4 5 10 10 4 4 6 8 4 4 5 6 3 4 7 9 12 7 8 7 5 5 9 20 12 8 10 6 3 5 8 5 3 9 21 23 9 6 11 23 7 5 6 4 3 5 7 6 9 8 22 9 2 5 6 4 3 6 6 3 3 6 6 4 4 6 5 4 5 13 7 11 15 11 7 4 4 6 5 3 4 6 6 4 5 17 13 10 20 11 5 4 4 7 5 3 5 7 6 6 16 15 15 6 10 14 16 3 5 6 5 4 20 64 5 3 6 7 3 3 7 15 35 26 9 7 4 4 14 13 26 7 6 7 4 5 7 5 5 5 0 100 16 9 8 5 2 4 7 4 2 4 7 4 2 4 6 4 2 4 6 4 3 24 8 4 2 5 6 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 3 5 6 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 6 5 3 4 6 5 3 4 6 4 3 5 8 6 5 8 7 15 33 16 11 6 4 6 7 4 3 5 5 4 3 5 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 6 4 2 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5; 1HNMR: 90 90 d 1H J 19 | 82 81 dd 1H J 20 84 | 76 76 hept 1H J 11 | 74 73 d 1H J 84 | 28 28 d 6H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)C)CC2)cc1F | ir: 6 6 6 4 5 4 7 8 12 6 14 4 4 2 3 3 3 2 5 2 1 2 1 1 1 1 3 1 3 2 2 1 1 2 2 19 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 6 3 20 2 1 2 2 2 2 3 1 3 2 3 5 13 2 3 2 1 2 2 2 8 2 3 2 1 1 2 3 1 1 2 2 1 1 1 1 1 2 2 2 1 1 2 1 1 2 1 1 1 2 2 6 5 5 7 4 2 3 5 5 3 4 2 7 6 7 8 7 4 4 2 6 5 14 5 5 3 2 2 6 7 4 2 3 2 1 1 1 1 1 1 1 2 2 3 7 7 19 17 8 6 2 1 1 1 1 2 24 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 2 4 1 2 4 2 1 1 3 3 6 8 7 9 100 16 7 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 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 0 1 1 1 0 1 1; 1HNMR: 79 78 m 1H | 68 67 m 2H | 51 50 hept 1H J 60 | 40 39 t 2H J 63 | 39 38 s 2H | 37 36 ddd 2H J 59 85 123 | 34 33 ddd 2H J 58 86 122 | 19 18 ddt 2H J 57 86 126 | 18 16 dddt 4H J 58 84 124 335 | 16 15 dh 1H J 56 68 | 15 14 m 2H | 13 13 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(O)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O | ir: 8 16 11 16 21 28 55 47 20 18 6 5 6 3 3 7 4 10 6 2 2 1 5 2 4 3 3 1 3 5 2 2 2 1 2 3 2 6 3 4 2 2 3 1 1 2 1 0 1 2 4 1 2 1 12 1 1 2 2 2 3 3 1 0 2 2 3 1 5 8 5 4 6 3 2 2 3 3 3 4 5 3 1 1 5 6 21 8 33 42 39 22 12 9 23 2 3 3 5 4 2 3 3 2 37 2 1 1 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 3 1 2 1 2 3 18 4 3 2 2 2 17 3 1 2 5 6 1 1 0 0 1 3 2 1 1 0 2 1 1 0 0 0 0 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 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 2 1 1 0 1 2 2 5 3 3 4 6 6 6 3 3 2 10 10 25 88 100 12 4 2 2 1 1 1 1 1 0 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 1 0 1 0 1 0 0 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; 1HNMR: 88 88 s 1H | 77 77 p 1H J 8 | 74 73 d 1H J 83 | 72 71 dt 1H J 9 82 | 49 49 m 1H | 48 48 d 1H J 58 | 47 47 t 1H J 45 | 45 45 d 1H J 61 | 43 43 d 1H J 62 | 42 42 d 2H J 8 | 40 39 m 1H | 39 38 dt 1H J 46 121 | 37 36 m 3H | 34 34 ddq 1H J 23 46 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(/C=C/c1ccc(Br)cc1)N1CCCC1 | ir: 1 2 3 2 0 4 3 2 0 4 22 33 12 4 1 7 3 2 1 3 4 3 2 2 2 6 2 3 2 2 11 16 5 2 3 5 7 30 6 3 3 1 3 4 4 2 2 3 2 1 4 10 15 100 90 5 10 8 4 1 10 4 4 2 4 2 2 2 9 11 3 3 3 2 2 3 2 3 12 32 28 13 2 3 3 5 9 3 4 4 13 4 4 5 8 14 1 2 6 5 12 14 2 3 6 12 22 8 11 7 8 26 4 7 9 4 4 7 3 3 3 4 6 5 17 4 4 2 2 4 14 4 6 3 20 15 12 24 3 3 4 2 5 9 11 44 6 11 42 45 7 4 16 5 3 2 2 3 3 3 2 2 2 2 2 2 2 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 5 4 5 4 3 13 24 47 40 47 95 24 18 6 11 3 2 3 3 2 3 2 2 2 1 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 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; 1HNMR: 76 75 m 5H | 65 64 d 1H J 156 | 35 35 m 4H | 20 19 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(NCCN)nc1 | ir: 5 6 7 7 6 6 5 2 5 7 8 12 18 18 12 14 13 8 10 6 7 8 8 6 3 3 2 4 3 4 2 2 3 3 31 27 39 4 3 4 6 4 5 6 9 5 16 30 33 7 4 1 23 29 33 18 3 4 7 17 29 42 21 8 4 3 3 2 5 33 8 19 10 5 21 5 5 4 3 6 3 13 18 8 3 3 2 2 4 5 3 2 6 3 10 8 4 3 2 2 2 2 2 2 2 3 4 5 6 3 3 7 13 5 3 2 2 3 4 7 15 18 23 16 14 4 6 6 10 7 8 21 57 100 14 19 13 23 83 79 12 15 7 0 1 3 3 1 1 3 11 21 21 12 11 11 4 3 2 4 14 5 12 0 1 4 2 0 2 3 2 0 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 3 3 2 2 2 2 3 3 4 8 7 23 24 6 4 4 3 2 3 3 3 5 8 16 19 28 37 47 10 13 10 11 5 32 38 61 46 65 12 3 4 4 2 2 2 2 2 2 3 2 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 77 77 d 1H J 19 | 71 70 dd 1H J 19 81 | 67 67 d 1H J 81 | 59 59 t 1H J 48 | 39 39 s 2H | 36 35 q 2H J 44 | 30 29 tt 2H J 44 61 | 14 13 t 2H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c(C#N)cn(CCCCl)c12 | ir: 0 7 14 7 1 9 14 14 12 9 12 6 2 9 16 6 4 11 12 5 3 10 15 7 3 13 15 24 8 15 14 3 4 12 11 6 10 13 13 4 12 16 10 2 5 19 20 73 100 17 10 6 9 12 8 2 8 13 9 2 9 14 6 7 15 16 15 20 19 14 7 2 10 13 9 4 9 12 7 5 12 11 10 23 28 14 6 5 11 10 4 5 12 21 9 6 12 10 5 17 58 25 6 8 13 18 15 28 15 11 7 16 19 20 41 16 16 16 10 16 17 10 3 13 15 8 46 16 11 6 4 9 12 7 5 9 10 6 6 13 22 24 13 15 11 5 6 11 11 5 6 14 18 22 6 11 9 3 21 27 14 5 7 11 8 3 7 12 7 2 7 12 7 2 7 11 7 3 8 11 7 4 26 21 5 3 8 11 5 3 9 10 5 4 9 10 5 4 9 9 4 5 10 9 4 5 10 9 4 5 10 8 3 6 11 8 3 6 11 8 3 6 11 7 2 7 11 7 2 7 11 7 3 7 11 6 3 8 11 6 3 8 10 6 4 8 10 6 4 9 10 5 4 9 9 5 5 9 9 5 5 9 9 4 5 10 9 5 6 10 10 7 9 18 19 5 13 14 14 4 9 13 14 11 21 29 49 81 48 32 36 17 18 14 7 4 10 12 8 5 8 10 6 5 8 10 6 5 9 9 5 5 9 9 5 5 9 9 4 5 9 8 4 6 10 8 4 6 10 8 4 6 10 7 3 6 10 7 3 7 11 7 3 7 11 7 3 7 10 6 4 7 10 6 4 8 10 6 4 8 9 6 4 8 9 5 5 8 9 5 5 9 9 5 5 9 8 5 6 9 8 4 6 9 8 4 6 10 8 4 6 10 7 4 7 10 7 4 7 10; 1HNMR: 78 77 m 1H | 73 73 t 1H J 71 | 69 69 td 2H J 12 38 | 41 40 td 2H J 7 46 | 39 39 s 2H | 37 36 t 2H J 31 | 21 20 tt 2H J 31 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1c(C(c2ccccc2Cl)N2CCCCC2)cc(Cl)c2ccccc12 | ir: 2 1 2 11 14 8 2 1 2 1 1 2 1 1 2 1 1 4 1 1 1 1 3 2 2 2 1 1 3 1 2 6 2 7 9 37 61 23 24 17 38 27 81 43 30 7 3 4 3 6 4 0 1 3 2 6 4 4 2 1 4 1 2 6 4 2 3 12 9 5 6 22 3 4 9 17 1 2 1 4 7 1 2 3 10 6 4 25 63 8 3 3 8 15 10 6 6 7 19 10 13 6 17 100 12 28 4 4 3 2 3 5 2 3 3 8 4 3 2 1 4 5 2 2 3 1 1 4 6 10 3 7 8 5 20 4 11 12 1 1 3 4 5 1 1 7 4 2 43 5 1 25 2 0 1 2 2 1 2 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 3 1 1 1 2 1 1 1 4 3 1 1 3 3 4 7 16 25 75 31 24 50 46 31 8 4 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1; 1HNMR: 84 84 s 1H | 82 81 dd 1H J 12 79 | 81 81 dd 1H J 13 79 | 76 76 td 1H J 13 76 | 75 75 td 1H J 13 78 | 75 74 dd 1H J 14 81 | 74 73 td 1H J 15 80 | 73 73 s 1H | 72 72 m 2H | 48 48 d 1H J 11 | 27 25 m 4H | 16 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc([C@@H]2CCCN2c2nc3c(c(Nc4ncc(C#N)s4)n2)CNCC3)cc1 | ir: 3 3 3 4 4 6 3 6 8 4 14 4 6 9 6 6 7 5 4 5 3 5 4 6 6 9 17 34 8 8 15 6 6 4 4 5 5 4 3 3 4 3 5 4 4 6 10 36 8 11 6 13 42 86 11 20 13 38 12 9 7 4 4 3 4 3 4 14 21 22 14 21 4 6 3 4 3 5 3 3 3 2 3 3 3 3 3 4 3 4 4 5 6 8 13 7 5 3 2 3 3 7 3 4 5 6 9 6 4 3 5 6 5 9 13 42 21 8 7 8 6 8 10 4 4 6 20 21 6 5 10 5 4 2 3 24 6 2 2 3 3 2 2 5 4 1 40 15 12 0 8 100 7 13 12 3 37 56 15 4 7 5 3 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 18 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 3 4 4 4 4 3 3 3 3 5 12 6 20 12 6 4 5 4 3 3 3 3 3 2 2 3 3 2 4 3 2 5 17 30 12 4 6 59 16 3 10 4 4 3 5 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 87 87 s 1H | 79 78 s 1H | 71 71 s 4H | 71 71 s 0H | 52 51 ddtd 1H J 8 17 45 61 | 40 39 d 2H J 66 | 39 38 dddd 1H J 17 45 64 151 | 38 37 m 1H | 36 36 tt 1H J 49 65 | 32 31 m 2H | 28 28 m 2H | 24 23 s 3H | 23 22 ddt 1H J 45 64 127 | 21 19 m 2H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](N)C(=O)NCCc1ccccc1 | ir: 7 3 1 2 2 2 2 2 4 4 2 2 2 1 1 1 2 3 2 3 1 2 4 4 5 5 11 9 3 2 9 10 9 5 9 9 29 20 29 41 52 7 7 7 10 6 4 13 5 5 2 3 12 11 8 7 5 9 20 4 5 2 5 10 15 8 5 23 23 17 10 34 8 12 6 4 5 10 39 13 4 5 6 10 13 6 3 2 3 5 2 2 1 1 1 2 1 4 4 2 1 1 2 2 1 2 2 2 3 4 3 4 7 17 4 2 3 3 3 6 5 27 11 14 19 7 9 10 9 5 24 15 23 53 47 36 23 9 6 7 4 7 10 35 54 32 46 22 11 4 2 14 13 3 3 1 1 2 1 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 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 2 1 3 2 3 2 3 3 2 3 5 8 7 13 19 39 13 2 3 3 2 1 5 3 2 4 10 10 15 17 58 23 12 17 14 35 61 100 59 60 44 20 11 8 4 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 m 2H | 73 72 m 3H | 65 64 t 1H J 49 | 51 50 d 2H J 57 | 40 39 h 1H J 56 | 35 33 m 2H | 29 28 tt 2H J 9 58 | 14 14 d 3H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCCCCCCBr)c1 | ir: 56 100 3 5 5 4 2 3 1 1 1 1 2 1 2 1 4 2 6 6 4 4 2 7 4 8 3 3 4 3 1 1 3 1 1 2 3 12 4 2 8 18 6 1 5 3 2 1 4 7 2 4 7 12 32 49 16 7 3 2 2 4 3 5 2 4 5 3 4 21 8 13 22 14 13 6 7 6 8 50 42 20 12 3 2 2 14 10 8 6 6 20 11 15 23 20 2 2 2 4 7 10 6 2 3 3 2 2 10 7 4 1 5 3 3 4 4 4 9 6 2 2 6 6 5 2 3 2 4 3 2 1 3 2 3 7 27 32 33 7 4 3 1 2 22 5 1 1 12 20 4 5 22 2 1 1 1 1 4 2 4 1 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 1 0 0 0 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 2 4 3 5 2 4 3 2 26 5 6 9 16 16 29 60 34 21 7 4 6 4 12 81 17 3 2 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 1H | 73 73 dt 1H J 9 23 | 72 71 m 1H | 71 71 m 2H | 70 69 d 1H J 80 | 69 68 d 1H J 88 | 60 59 ddt 2H J 75 97 172 | 52 51 dq 2H J 17 97 | 51 50 m 2H | 40 40 t 2H J 61 | 34 34 t 2H J 47 | 34 33 dp 4H J 12 74 | 19 17 m 4H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(N2CCCC(c3ccc(NC4CCCCC4)cc3)C2)nc(-c2ccncc2)cc1=O | ir: 1 1 6 10 9 13 13 8 9 35 23 17 14 9 9 5 7 5 7 4 7 16 11 19 13 5 8 21 3 4 3 20 2 2 6 2 2 0 4 38 7 5 2 0 6 23 4 2 3 6 11 4 5 10 20 25 11 5 4 3 3 2 2 3 4 8 18 14 4 4 16 15 14 22 14 7 5 25 4 3 2 1 3 3 6 8 21 12 11 10 6 4 2 3 6 9 3 12 5 5 4 3 2 3 10 23 5 15 14 11 9 6 5 7 2 3 10 6 8 9 7 7 3 5 9 8 5 10 5 5 5 5 8 9 15 9 6 11 4 7 13 24 17 7 5 5 53 80 35 34 6 40 37 20 7 6 2 3 4 86 10 4 3 18 13 8 4 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 2 2 3 3 7 6 5 2 3 5 6 4 13 24 10 40 46 33 16 25 6 3 4 2 1 2 2 1 1 3 2 1 0 3 3 1 2 6 14 12 100 71 36 7 6 5 3 2 2 2 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 0 1 1 1 0 1 1; 1HNMR: 87 87 m 2H | 78 77 m 2H | 71 70 m 2H | 67 66 m 2H | 64 63 s 1H | 39 39 dd 1H J 45 109 | 37 36 m 2H | 35 34 m 2H | 33 33 m 1H | 33 33 s 3H | 30 29 m 1H | 20 19 m 1H | 19 18 m 3H | 18 16 m 4H | 16 15 m 3H | 15 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CC(=O)N(C)C1O | ir: 12 20 6 18 9 3 0 3 4 2 2 2 2 1 1 3 4 5 17 4 4 26 31 18 9 5 5 6 4 7 8 11 60 13 10 13 5 5 5 6 10 3 2 2 3 1 3 3 3 3 4 12 26 46 27 7 6 3 4 3 5 5 4 4 11 2 7 9 20 20 9 17 13 9 9 6 11 6 4 9 5 20 46 54 23 26 11 13 17 10 23 14 8 2 5 4 20 3 4 3 1 2 15 4 1 10 11 5 2 4 10 4 7 5 7 10 18 12 11 11 5 6 12 36 10 12 2 19 3 4 3 3 11 7 16 8 57 27 15 28 3 2 2 2 2 9 5 2 10 35 25 23 30 9 11 5 7 2 3 2 6 4 2 2 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 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 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 2 2 1 1 1 2 3 4 3 5 3 6 6 7 3 5 12 11 9 12 17 24 4 24 38 34 18 5 10 12 5 7 100 24 5 6 4 4 1 3 4 1 2 3 1 2 1 4 2 3 3 2 3 1 1 2 2 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 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: 80 80 dt 1H J 9 19 | 76 75 d 1H J 20 | 72 72 ddt 1H J 9 20 79 | 71 70 m 2H | 70 70 d 1H J 78 | 67 67 dq 1H J 15 51 | 53 53 d 1H J 53 | 42 41 t 2H J 61 | 37 36 d 2H J 73 | 31 30 m 5H | 25 25 s 3H | 24 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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