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N=C(NC(=O)OCc1ccccc1)c1ccc(OCCCBr)cc1 | ir: 5 3 2 9 5 8 4 2 3 3 2 2 1 4 6 5 5 6 4 9 3 2 2 2 1 1 1 3 4 2 4 5 5 5 5 7 4 5 12 11 44 23 6 4 5 5 14 34 9 10 7 0 5 6 24 17 14 12 5 2 2 2 3 1 5 10 11 4 12 7 8 13 2 2 1 1 3 2 1 2 1 1 0 0 2 12 36 9 11 4 4 1 1 1 1 7 10 4 3 2 3 2 1 1 1 1 1 1 0 1 1 1 0 6 12 7 4 5 2 3 6 1 1 2 2 4 1 2 2 1 1 4 30 100 3 1 2 4 1 1 0 1 2 10 8 6 7 28 34 26 11 21 40 17 17 4 1 0 1 1 1 0 9 5 1 1 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 1 1 1 0 1 1 1 1 2 2 1 1 1 1 1 1 2 6 5 7 26 72 31 11 4 2 2 2 2 1 1 1 0 0 1 2 2 9 34 6 3 5 2 10 9 7 28 44 5 2 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 77 77 s 1H | 76 75 m 2H | 74 73 m 5H | 69 69 m 2H | 52 52 s 2H | 41 41 t 2H J 54 | 36 36 t 2H J 50 | 25 24 p 2H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NN=C(C)Nc1ccc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1 | ir: 7 6 11 10 11 18 6 9 8 8 5 3 3 5 5 10 8 13 12 11 27 17 12 13 15 22 8 10 12 7 39 30 10 7 14 12 11 20 10 3 6 6 4 2 1 2 3 4 2 4 4 1 16 44 29 19 7 9 2 3 3 9 12 14 8 4 13 13 12 52 12 5 2 3 3 0 2 2 1 0 1 1 1 0 2 3 2 2 5 5 4 8 16 14 43 29 29 7 21 16 32 12 26 10 18 28 5 7 5 3 3 2 2 3 2 3 2 3 6 5 3 2 2 2 2 2 4 4 4 4 3 2 4 3 3 10 29 68 18 10 6 7 5 23 56 34 69 38 16 100 73 15 12 18 18 16 11 3 4 2 1 3 5 4 2 1 1 1 1 1 0 0 1 1 0 1 0 0 0 0 1 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 2 3 1 1 1 1 2 2 1 3 2 4 8 5 7 18 24 79 21 21 11 5 3 2 2 2 2 1 1 1 1 2 2 2 4 5 3 6 8 15 44 79 55 37 14 20 4 3 4 2 2 1 1 2 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 0 0 0 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; 1HNMR: 92 92 s 1H | 90 90 s 1H | 82 82 d 1H J 19 | 73 73 dd 1H J 18 86 | 72 71 dd 1H J 23 85 | 71 71 dt 1H J 10 84 | 68 67 d 1H J 86 | 66 66 d 1H J 22 | 38 38 s 3H | 25 25 s 3H | 22 22 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccc(=O)[nH]c3)cc2N1 | ir: 7 10 8 10 11 8 3 13 9 6 27 5 2 2 3 1 2 6 2 2 4 6 3 2 2 2 15 13 7 2 4 4 4 4 2 6 7 3 12 1 2 4 2 1 2 3 10 11 7 10 18 34 4 10 20 8 4 6 2 2 3 3 8 2 3 7 5 27 14 4 21 4 4 5 19 3 2 2 1 2 2 4 3 2 6 15 8 22 22 7 6 4 2 3 3 3 16 12 3 2 3 13 1 2 2 4 11 14 3 2 4 3 2 4 10 2 2 3 3 5 6 13 6 21 8 6 3 3 3 9 4 3 2 10 22 4 32 4 3 3 3 3 4 8 5 4 6 38 6 14 15 8 6 4 3 6 37 13 3 2 1 2 2 2 2 1 10 1 1 5 1 1 1 1 1 1 2 2 3 6 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 2 3 8 2 3 3 3 3 4 17 22 11 30 33 64 29 100 2 8 6 1 1 2 3 1 1 1 2 2 1 2 1 2 2 4 7 24 45 8 8 7 6 6 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 92 s 1H | 84 83 t 1H J 17 | 80 80 dd 1H J 16 38 | 78 77 m 4H | 77 76 m 2H | 74 73 m 3H | 70 70 dd 1H J 22 84 | 68 68 d 1H J 100 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCN(C)CCCCCCCCCC | ir: 9 7 5 3 8 4 7 10 28 11 5 4 10 31 49 42 14 11 13 2 3 4 2 1 1 1 1 1 1 2 2 1 1 4 2 5 8 8 15 21 20 21 16 8 3 1 3 4 3 3 3 7 5 4 5 4 8 6 3 5 3 7 7 8 8 16 9 13 16 10 7 6 6 5 7 12 4 2 3 5 6 42 43 4 5 3 0 3 7 5 10 24 56 24 30 16 14 16 49 23 32 26 12 18 26 33 58 49 58 29 45 28 17 14 24 15 31 36 68 79 45 27 21 9 8 8 8 4 1 6 12 6 10 10 13 5 3 6 6 6 4 3 1 2 2 1 1 2 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 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 1 1 0 0 0 1 0 1 1 1 0 0 0 1 1 0 1 1 0 0 0 0 1 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 1 0 1 1 0 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 2 2 3 2 4 6 5 28 20 17 33 15 12 16 13 12 13 30 51 100 39 13 9 4 3 4 2 2 2 1 0 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 25 24 t 4H J 61 | 23 23 s 2H | 15 14 p 4H J 65 | 14 12 m 30H | 9 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)OC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 | ir: 3 8 8 8 2 7 19 11 5 6 4 6 8 4 4 2 1 1 2 1 0 2 1 1 1 3 4 15 19 42 10 5 2 4 5 1 1 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 2 3 4 3 0 1 2 2 2 1 2 1 1 3 4 2 0 1 2 4 3 2 2 2 1 1 2 3 3 2 2 1 1 2 1 1 1 1 1 1 1 2 2 5 4 2 2 1 2 4 4 3 3 13 7 8 6 8 6 3 3 4 5 3 7 14 11 4 6 2 2 4 9 8 22 6 5 3 1 5 5 5 4 3 3 3 1 2 3 5 84 46 11 16 33 100 16 3 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 1 1 1 2 2 2 2 3 3 4 3 2 4 2 3 4 6 9 26 12 5 1 1 2 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 22 25 14 3 1 1 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 51 50 hept 1H J 60 | 45 45 d 1H J 71 | 37 36 m 3H | 34 33 ddd 2H J 60 88 130 | 21 20 dddd 2H J 46 60 88 131 | 19 18 dddd 2H J 46 60 88 132 | 14 14 s 7H | 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. |
COCCCn1cccc1 | ir: 7 7 6 5 8 6 4 5 12 15 14 6 3 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 3 21 7 3 2 5 2 8 6 6 30 50 37 12 13 2 2 2 3 2 2 3 3 4 3 6 5 2 2 4 2 3 4 4 2 2 4 16 12 11 5 4 9 7 9 6 2 9 5 8 7 4 2 2 2 2 1 2 3 9 7 36 22 5 4 4 9 3 3 21 9 2 2 1 1 1 2 2 2 3 5 7 6 7 7 3 6 10 8 7 3 3 4 2 3 2 3 2 1 2 1 2 1 2 2 12 2 3 7 7 10 2 3 2 2 3 5 13 15 11 16 22 15 14 6 10 4 5 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 4 8 8 6 3 2 3 2 2 2 4 15 27 23 10 12 62 68 37 100 37 51 11 0 2 3 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 67 67 tt 2H J 8 27 | 60 60 t 2H J 31 | 39 38 tt 2H J 9 60 | 34 33 t 2H J 59 | 33 33 s 2H | 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. |
CCN(CC)CC(C)O | ir: 2 2 5 6 10 7 8 9 12 13 10 14 5 16 22 47 32 25 18 10 4 6 6 3 3 3 2 1 2 3 1 0 1 1 1 2 1 1 1 0 1 3 1 0 2 4 3 2 1 1 3 2 2 1 8 7 3 2 6 11 2 4 2 0 1 2 2 2 4 7 11 6 18 12 6 10 2 4 4 2 6 7 12 21 26 31 22 8 17 81 67 15 4 2 5 1 1 2 4 4 7 5 2 2 2 1 5 2 4 1 1 1 2 2 5 2 2 4 4 2 1 4 2 1 3 3 3 2 1 2 4 1 3 2 7 5 8 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 1 1 1 1 0 1 1 2 3 13 5 4 1 1 1 2 2 1 7 20 88 100 11 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 38 37 qdt 1H J 49 57 70 | 32 31 d 1H J 57 | 27 26 dd 1H J 49 117 | 26 25 p 4H J 68 | 25 24 dd 1H J 49 116 | 12 11 d 3H J 70 | 11 10 t 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CN[C@H]1CCC[C@@H]1NC(=O)OC(C)(C)C | ir: 2 2 3 3 2 1 3 3 9 3 16 8 5 4 4 2 2 2 1 1 2 1 2 2 3 3 12 46 55 38 20 9 17 19 5 3 6 4 6 6 14 8 7 12 11 29 13 10 14 6 3 5 4 6 11 14 15 9 5 7 3 3 9 12 4 7 5 2 1 2 6 5 3 4 9 10 10 9 7 1 1 1 1 0 0 1 1 1 1 1 2 2 2 1 3 3 5 11 5 7 1 3 12 15 16 15 8 14 9 12 13 13 9 28 27 23 28 16 19 16 14 13 10 5 5 10 7 9 8 17 20 14 3 15 20 19 5 6 2 2 3 3 5 7 27 31 9 17 10 14 25 3 1 1 1 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 0 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 1 0 0 1 1 1 1 0 0 1 1 1 2 3 3 3 1 2 4 2 6 5 3 4 4 10 5 49 33 6 4 4 1 0 1 2 1 1 2 3 1 1 1 2 1 1 2 6 8 14 100 47 22 12 17 33 15 8 2 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 52 52 d 1H J 70 | 42 41 q 2H J 66 | 38 37 th 1H J 19 61 | 35 35 dd 1H J 56 169 | 34 33 dd 1H J 57 170 | 33 32 m 2H | 19 17 m 4H | 17 15 m 2H | 14 14 s 8H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(O[C@@H]1C=C[C@@H](O)C1)C(=O)O | ir: 2 1 1 1 2 2 1 3 2 2 4 6 6 5 3 3 5 2 2 5 16 9 100 53 9 9 3 6 5 2 1 2 2 1 4 3 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 3 2 1 1 1 1 3 6 1 2 1 2 3 8 3 1 2 2 2 3 4 5 29 19 4 2 7 10 6 14 14 14 6 6 3 3 3 5 2 2 3 2 2 1 2 1 2 1 2 1 1 1 2 3 1 2 1 2 3 4 5 2 1 2 1 3 3 2 2 1 1 2 2 1 1 1 1 1 1 2 4 3 5 5 7 4 0 64 2 6 7 0 0 2 1 1 6 2 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 3 3 9 5 12 7 2 1 1 2 2 1 4 8 34 52 14 5 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 100 100 s 1H | 60 60 dddt 1H J 9 18 40 93 | 59 58 dddt 1H J 9 18 48 93 | 46 45 m 2H | 40 39 ddt 1H J 15 50 66 | 23 22 dddt 1H J 9 51 69 127 | 20 19 m 3H | 17 16 dqd 1H J 50 77 128 | 11 10 td 3H J 15 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1c[nH]c2nc(S(=O)(=O)Nc3ncns3)ccc12 | ir: 4 5 8 10 6 6 13 42 5 4 7 11 27 13 20 15 18 6 6 5 8 9 7 12 28 7 16 5 10 5 5 9 10 11 6 9 12 9 7 3 7 9 8 2 5 7 10 4 3 4 4 3 9 23 7 7 15 14 3 2 16 28 6 4 10 14 44 31 32 35 49 51 12 6 6 5 3 3 3 2 3 3 4 2 6 6 3 5 71 100 22 14 42 7 48 16 2 4 18 8 0 44 3 5 2 3 4 5 4 40 9 82 5 7 6 5 3 6 7 10 6 7 19 18 9 24 4 9 8 11 13 9 7 4 4 3 3 6 6 6 8 11 12 5 6 7 3 3 3 4 6 6 4 7 10 4 3 3 5 2 3 8 2 2 2 4 2 5 2 2 2 4 2 12 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 3 3 5 5 6 10 8 10 11 25 25 65 15 6 7 5 6 4 3 3 3 2 2 3 3 2 3 3 4 4 18 13 27 8 4 4 7 23 9 4 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 91 91 s 1H | 82 82 m 2H | 81 81 d 1H J 88 | 80 79 dq 1H J 13 26 | 78 77 ddq 1H J 13 25 110 | 77 77 d 1H J 110 | 75 75 d 1H J 31 | 75 74 d 1H J 70 | 66 65 d 1H J 33 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(OCC2CO2)cc1 | ir: 1 1 2 1 1 2 2 1 4 3 0 3 3 8 6 4 2 3 2 1 3 1 1 1 1 1 1 1 1 2 1 1 2 3 4 11 6 3 3 1 1 2 1 2 1 2 1 1 2 1 3 8 9 36 75 49 12 6 3 1 2 3 1 2 3 2 3 1 2 13 2 1 2 1 4 2 2 1 1 1 2 1 5 3 1 2 0 12 2 2 2 3 1 1 1 1 11 9 2 1 1 0 0 1 2 1 1 2 1 1 1 1 2 2 4 1 3 2 1 3 6 3 2 1 3 3 3 3 2 2 2 1 1 0 0 1 1 0 0 1 1 0 1 1 3 3 4 18 52 15 10 5 8 3 1 1 1 4 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 2 2 1 1 1 2 9 5 2 6 18 1 15 100 96 12 7 3 3 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dt 2H J 9 86 | 68 68 m 2H | 42 42 dd 1H J 33 117 | 40 39 dd 1H J 33 117 | 34 33 p 1H J 30 | 29 29 dd 1H J 29 77 | 28 27 dd 1H J 28 76 | 27 26 qt 2H J 9 73 | 12 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1cnn(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 | ir: 7 9 12 28 0 9 7 5 6 4 5 6 17 8 9 4 4 19 10 9 5 5 4 6 12 6 5 4 3 4 4 3 3 7 5 9 4 6 7 7 17 19 62 31 12 16 13 22 11 16 9 9 12 23 29 40 22 9 7 8 4 12 17 5 23 32 18 17 19 9 7 5 5 5 4 4 8 5 4 5 5 4 5 9 43 19 10 36 73 18 10 5 7 5 4 4 4 4 3 6 5 11 12 9 21 20 12 6 8 5 7 7 7 9 5 5 6 8 27 16 14 59 23 16 22 19 18 13 10 15 12 12 13 12 5 4 4 3 3 5 6 8 4 4 4 3 3 5 12 18 22 8 13 22 14 9 4 3 3 6 4 5 9 4 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 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 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 4 4 3 3 3 3 3 3 4 3 3 3 5 10 11 12 9 11 34 16 10 6 14 5 5 5 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 5 6 4 30 44 100 19 10 4 4 4 4 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 2 3 3 3 2 3 3 3 2 3 3 3 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; 1HNMR: 83 83 d 1H J 16 | 81 80 d 2H J 23 | 80 80 d 1H J 18 | 78 77 m 2H | 74 74 m 3H | 30 30 s 6H | 13 13 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cnc(OCC(F)(F)F)c(-c2ccc(F)cc2)c1)c1cccnc1 | ir: 1 3 4 3 2 4 5 3 2 5 5 3 4 7 7 4 4 7 7 2 11 4 6 4 3 5 7 3 1 3 5 5 6 6 11 7 18 65 20 10 6 5 5 10 10 5 4 4 4 4 3 2 2 7 13 33 32 5 6 1 4 5 4 4 4 4 5 3 17 15 7 2 8 3 2 1 3 4 4 3 8 4 2 2 3 4 9 2 4 6 9 3 5 4 4 3 8 9 3 3 5 8 6 3 8 15 5 3 4 3 1 5 3 5 16 5 3 5 3 4 7 7 21 41 15 18 11 7 5 3 1 3 5 16 4 2 4 2 2 24 3 3 2 3 51 26 21 44 46 8 3 15 5 6 9 6 6 1 3 8 21 27 5 5 3 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 4 2 7 10 17 100 23 17 6 4 3 3 2 2 2 2 2 3 2 3 2 1 3 3 2 2 3 5 17 26 13 6 3 2 3 3 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 93 92 t 1H J 18 | 87 87 ddd 1H J 16 26 45 | 85 84 d 1H J 18 | 83 82 m 1H | 82 81 d 1H J 16 | 75 74 m 3H | 73 72 m 2H | 50 49 q 2H J 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC[C@@H]1CN(C[C@H]2NC(=O)[C@H]2N)C(=O)O1 | ir: 7 7 8 8 19 11 4 3 2 3 9 6 2 2 2 2 2 2 3 2 6 6 17 4 3 5 6 15 4 8 13 18 31 4 4 5 4 7 15 27 19 8 5 12 5 4 2 5 2 4 4 3 2 2 2 2 2 3 7 9 6 5 13 18 10 9 4 10 5 2 2 4 9 2 5 4 4 4 8 14 9 4 10 4 2 2 3 5 3 2 2 3 4 2 3 2 2 4 3 2 1 1 2 2 1 4 4 4 2 4 9 4 3 3 3 2 3 3 4 8 12 11 15 24 9 7 14 18 6 9 14 18 4 7 10 4 5 7 14 3 2 3 4 12 25 13 4 0 2 31 100 10 5 48 4 6 3 0 1 3 2 0 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 2 3 3 2 3 2 1 8 4 3 2 13 3 3 3 1 2 1 1 2 1 1 2 2 3 3 6 6 10 14 12 11 7 4 6 3 9 14 28 55 16 10 5 2 2 2 2 3 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 56 55 d 1H J 64 | 53 52 t 1H J 66 | 48 48 qd 1H J 19 42 | 41 40 m 2H | 40 39 ddd 1H J 13 44 124 | 37 36 m 5H | 35 34 m 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(O)C(=O)Nc1ccc(C)cn1 | ir: 11 14 23 18 11 8 11 20 6 9 4 7 5 5 1 4 3 3 2 4 6 4 7 5 5 2 3 6 11 5 14 14 20 7 25 27 27 54 33 60 38 53 18 15 6 3 7 4 7 12 28 36 34 36 42 28 20 10 7 1 2 2 2 5 3 5 3 2 7 8 7 3 6 4 4 1 4 3 3 4 5 4 8 8 12 9 52 62 38 59 74 29 22 16 10 3 13 19 21 17 3 3 4 4 5 7 10 7 6 5 2 1 2 3 4 3 3 4 6 5 5 8 13 12 6 6 6 5 11 4 2 2 4 2 4 4 2 2 1 2 2 1 2 3 9 23 19 30 47 100 71 17 17 9 3 3 2 5 3 2 20 28 3 3 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 2 3 1 2 3 3 3 3 4 4 3 6 4 4 9 10 15 19 13 23 3 11 4 5 4 16 14 11 5 2 1 1 0 1 3 1 2 2 4 4 10 43 27 43 23 25 31 5 2 2 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0; 1HNMR: 93 92 s 1H | 81 80 m 1H | 77 76 m 1H | 74 73 d 1H J 78 | 49 49 d 1H J 53 | 42 42 td 1H J 53 62 | 23 23 d 3H J 9 | 19 18 m 1H | 17 16 m 1H | 15 14 m 1H | 14 13 m 3H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C=C/c1cccc(CN(C)C)c1 | ir: 8 18 43 7 6 4 7 4 7 6 5 3 1 2 4 4 2 3 3 3 2 3 3 1 2 2 2 0 1 6 5 6 3 2 3 1 1 3 2 1 2 6 3 2 7 28 5 3 22 3 2 0 3 5 5 1 1 3 3 1 3 4 2 2 15 5 3 7 5 4 11 2 3 4 3 12 6 8 6 10 34 56 22 4 8 3 13 8 5 34 13 10 16 4 1 3 4 5 7 7 29 2 1 2 3 2 6 7 5 6 3 11 4 3 3 3 4 5 2 7 5 6 2 3 4 3 6 15 7 22 8 12 13 3 2 2 2 2 2 4 6 24 11 38 31 9 2 4 3 0 2 3 14 6 2 9 2 1 2 10 2 0 1 2 1 1 2 6 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 1 1 1 2 1 1 1 2 2 1 1 2 2 3 2 2 2 2 3 2 5 14 15 39 13 100 14 9 2 1 2 3 2 1 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 76 75 m 2H | 74 74 tt 1H J 8 19 | 74 73 m 2H | 64 64 d 1H J 160 | 42 41 q 2H J 61 | 36 35 t 2H J 9 | 23 22 s 5H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](CO)Nc1c(N)cnc2ccccc12 | ir: 2 6 9 5 4 9 11 12 15 9 3 10 5 4 12 21 15 24 5 6 7 5 4 15 12 28 13 7 6 10 5 4 4 3 3 3 4 2 2 2 4 1 12 17 34 13 2 0 3 7 2 9 4 4 3 1 1 3 3 1 3 3 3 2 2 2 2 2 2 3 2 1 4 4 4 2 4 3 7 6 10 7 4 1 3 4 4 17 16 11 4 7 4 2 5 4 3 2 2 3 2 1 1 1 2 2 1 2 6 4 6 5 3 4 2 2 3 3 2 5 3 2 2 3 4 4 6 3 3 2 1 2 4 2 1 2 7 18 4 2 2 6 7 2 3 6 12 2 5 4 13 3 2 2 7 47 15 9 14 2 6 3 2 1 1 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 1 1 1 2 2 2 2 2 2 1 2 1 2 2 5 3 3 10 8 10 5 2 1 2 6 25 16 4 2 2 1 2 2 2 1 3 16 100 57 2 5 6 8 21 10 18 6 2 22 37 36 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; 1HNMR: 83 83 s 1H | 80 80 dd 1H J 15 90 | 79 79 dd 1H J 14 81 | 77 77 ddd 1H J 13 69 81 | 74 74 ddd 1H J 14 69 85 | 64 63 m 1H | 45 45 s 2H | 38 37 m 1H | 36 35 m 3H | 17 16 dqd 1H J 50 66 131 | 15 14 dqd 1H J 50 67 131 | 9 9 td 3H J 13 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1ncc(CO)n1Cc1ccccc1Cl | ir: 3 2 2 3 4 2 2 2 1 1 1 0 0 0 1 2 3 1 1 1 2 2 1 4 1 1 0 0 0 0 1 0 0 1 1 1 3 6 12 9 14 31 100 6 6 10 8 16 8 5 1 0 2 1 1 1 1 0 2 1 1 0 2 2 1 2 3 1 5 3 3 4 4 6 2 5 2 2 0 1 1 3 2 2 4 29 46 25 12 8 13 5 3 4 5 4 2 2 2 1 3 1 1 1 2 2 2 4 13 15 6 10 14 8 11 14 22 9 13 6 6 6 6 2 2 1 0 1 1 3 4 3 2 3 2 2 14 13 0 2 3 10 11 5 2 3 2 30 27 2 0 0 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 2 3 6 4 13 6 8 5 5 5 5 7 3 13 55 21 22 24 22 44 30 11 5 5 2 3 9 14 3 2 1 0 1 0 1 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 1H | 73 72 m 3H | 67 67 t 1H J 9 | 52 52 d 2H J 6 | 47 46 dd 2H J 9 60 | 42 41 t 1H J 59 | 26 26 t 2H J 69 | 17 16 p 2H J 67 | 15 14 m 2H | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)CCC(c2ccccc2)(c2ccccc2)C2CN(Cc3ccccc3)CC21 | ir: 9 10 12 5 4 6 7 8 0 3 9 7 2 2 4 2 2 2 2 1 1 2 2 2 1 2 2 2 4 4 15 17 17 7 10 7 6 5 5 44 62 15 16 3 3 3 3 3 10 9 4 2 3 4 2 0 3 4 2 1 2 3 3 4 5 5 7 21 25 72 12 4 7 7 5 5 11 12 13 13 12 8 9 3 15 62 39 13 7 11 14 10 7 6 7 6 4 11 13 3 5 7 5 28 15 6 17 5 7 6 3 3 3 4 2 7 11 6 9 9 13 4 1 5 4 5 7 8 6 9 10 4 5 9 11 22 14 9 3 3 3 5 12 14 9 10 8 7 3 2 2 8 13 7 4 3 2 1 1 3 2 2 2 3 2 1 2 3 2 1 1 2 2 1 2 3 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 3 1 2 3 6 17 9 5 6 6 3 7 6 16 18 39 39 93 100 25 14 2 4 7 3 2 3 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 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 73 72 m 11H | 73 72 m 4H | 40 39 dt 1H J 42 75 | 36 35 m 2H | 35 34 dd 1H J 42 117 | 34 33 ddd 1H J 70 95 146 | 33 32 m 3H | 30 30 dt 1H J 42 75 | 28 27 dd 1H J 42 106 | 26 25 ddd 1H J 70 95 150 | 25 24 ddd 1H J 69 94 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1 | ir: 5 13 7 5 12 7 1 4 2 2 3 8 2 4 3 7 5 2 1 1 1 3 3 7 40 46 35 3 3 5 2 3 2 1 2 2 2 1 0 0 1 0 1 1 1 2 4 6 2 1 4 3 4 6 21 21 6 10 5 7 4 2 7 9 3 2 1 0 2 4 19 2 1 1 0 0 1 1 0 0 1 1 0 0 1 8 6 3 3 9 3 20 12 16 15 18 25 55 61 100 44 47 16 6 1 2 5 6 34 56 25 27 11 5 3 3 4 5 1 2 2 2 2 2 2 1 2 3 5 6 3 3 2 3 6 10 10 1 2 2 3 3 4 25 92 21 7 6 4 23 22 8 7 46 13 1 1 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 1 1 2 5 4 2 2 2 1 1 2 3 9 26 11 24 57 9 9 5 2 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 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 m 2H | 69 69 m 2H | 37 36 m 4H | 32 31 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2ncc(CCl)nc2CC(C)C)c(F)cn1 | ir: 3 3 2 6 8 5 11 11 13 20 7 17 42 45 43 10 10 4 5 3 2 6 9 42 21 36 11 3 4 6 12 2 2 7 7 5 11 8 3 6 4 2 3 4 3 2 2 2 1 2 6 10 3 1 3 2 2 1 1 2 3 2 15 11 19 15 41 100 50 11 6 12 18 6 4 5 2 2 1 1 1 1 2 2 2 2 15 41 40 13 5 7 3 4 7 9 15 4 3 3 2 2 2 2 2 4 7 12 25 20 10 10 9 4 2 3 3 11 13 61 41 36 9 11 3 11 9 10 10 17 32 10 7 6 3 17 23 10 9 2 3 5 41 3 2 2 10 5 1 1 2 5 5 1 2 2 13 4 1 3 60 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 2 3 2 2 2 3 6 4 3 4 4 7 5 9 4 19 11 8 13 24 3 3 3 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 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: 84 83 d 1H J 9 | 82 81 d 1H J 141 | 73 73 d 1H J 43 | 47 46 d 2H J 7 | 40 39 s 3H | 29 29 d 2H J 77 | 22 21 dp 1H J 74 149 | 10 9 d 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCN1C(=O)c2cccc3c(Br)ccc1c23 | ir: 1 3 1 1 3 1 1 2 2 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 2 5 24 22 8 5 3 4 13 68 6 0 7 2 1 9 75 64 28 18 3 1 2 2 1 1 1 2 1 1 2 1 2 2 1 1 1 2 2 5 2 2 1 2 7 3 4 2 1 1 1 3 1 1 1 1 1 1 1 3 2 2 4 6 3 7 10 3 1 3 4 10 11 17 26 11 2 4 3 11 11 12 31 29 13 10 11 8 6 11 14 4 2 9 8 2 2 3 2 3 2 1 1 1 2 3 4 22 2 1 1 4 64 3 34 1 1 16 5 2 3 43 4 0 0 2 1 5 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 2 3 4 8 8 11 7 4 5 6 5 1 7 28 34 7 14 100 41 36 7 6 6 4 2 0 1 2 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 dd 1H J 8 69 | 81 81 m 1H | 78 77 d 1H J 82 | 77 76 m 1H | 74 74 d 1H J 82 | 39 39 t 2H J 59 | 18 17 p 2H J 59 | 14 13 m 2H | 13 12 m 17H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCn1ccc(NC(=O)[C@H](CC2CCCC2)N2Cc3c(cccc3C(F)(F)F)C2=O)n1 | ir: 5 6 3 2 3 1 1 1 1 4 2 4 2 1 3 6 6 3 2 2 2 0 2 4 2 0 1 3 2 1 2 12 2 1 1 2 3 10 7 33 28 4 4 2 2 3 4 2 5 6 5 12 33 100 18 17 30 33 28 10 7 3 5 2 2 6 4 10 2 2 2 1 1 1 2 2 1 0 1 3 3 1 1 2 1 6 7 6 7 2 2 2 3 8 13 4 6 9 23 3 28 1 1 1 1 3 4 5 7 5 6 12 11 9 25 22 2 3 4 2 4 2 2 4 6 14 4 4 6 11 7 7 3 8 15 2 3 4 3 2 15 7 3 1 1 3 9 23 9 17 42 14 21 34 2 4 2 16 60 13 5 1 1 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 3 3 3 3 5 1 0 3 4 5 10 7 6 5 27 27 24 16 7 10 5 2 1 2 2 1 0 1 1 1 1 1 3 3 3 3 5 21 56 19 33 9 3 4 2 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: 83 82 s 1H | 79 78 dd 1H J 11 79 | 76 76 dp 1H J 13 108 | 74 73 dd 1H J 79 108 | 73 72 dt 1H J 8 32 | 63 62 d 1H J 31 | 48 47 t 1H J 75 | 46 45 d 1H J 150 | 45 44 d 1H J 150 | 41 41 td 2H J 9 37 | 37 37 t 2H J 36 | 33 33 s 2H | 20 19 ddd 1H J 69 77 134 | 18 17 m 2H | 16 15 m 4H | 15 14 dtdd 2H J 38 57 75 88 | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc(N)c2cnn(-c3ccc(F)cc3)c2n1 | ir: 3 2 3 3 4 2 2 2 4 2 1 2 1 3 3 2 2 4 2 3 1 6 5 5 8 2 2 4 6 4 2 4 2 2 3 2 2 1 1 4 5 5 2 2 2 2 1 2 2 3 5 6 20 34 24 6 4 1 7 8 3 3 1 2 2 1 1 2 1 5 2 3 1 1 1 3 3 2 1 1 0 0 1 1 0 1 2 3 1 1 1 1 1 0 1 5 2 0 1 0 1 1 1 0 0 1 0 0 1 0 1 0 0 1 1 2 2 3 4 1 1 1 0 1 3 2 0 1 2 10 2 1 2 3 6 2 1 1 1 1 1 6 7 2 4 3 13 27 10 8 5 4 14 28 22 5 1 5 27 6 2 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 1 1 2 2 1 12 11 16 2 2 2 2 0 1 2 0 1 1 1 0 0 2 2 1 13 11 2 1 1 1 1 0 0 2 3 0 98 100 7 5 2 1 1 1 1 0 0 1 1 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 s 1H | 77 76 m 2H | 73 72 m 2H | 64 64 s 2H | 27 27 q 2H J 71 | 14 13 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@H](CO)Cc1cccc(F)c1 | ir: 3 2 2 4 2 3 3 1 3 1 1 1 1 1 0 1 2 0 1 1 1 1 0 2 2 1 2 3 4 3 7 1 1 1 1 1 1 1 1 1 1 1 1 3 12 8 3 29 9 5 3 0 4 2 2 3 18 14 19 43 17 35 35 11 10 5 5 7 7 4 4 6 2 3 2 5 43 23 9 11 13 9 10 13 6 6 3 13 19 30 48 8 6 26 3 3 6 4 4 3 3 1 2 5 3 2 1 2 3 1 4 4 4 2 0 1 3 1 2 5 6 4 2 5 3 21 6 6 3 4 3 6 8 38 71 18 3 5 5 9 6 10 2 0 1 1 3 1 1 0 0 4 3 1 8 4 1 2 1 1 7 1 1 0 1 1 1 1 1 1 1 1 0 1 0 0 1 1 0 1 1 1 1 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 0 0 0 0 1 1 1 0 1 1 0 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 3 2 2 1 1 2 3 3 3 4 2 5 42 17 9 3 0 1 1 1 13 2 4 1 2 16 38 100 16 9 13 9 5 5 49 32 9 4 3 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 td 1H J 51 80 | 71 71 ddq 1H J 10 20 77 | 70 69 m 2H | 37 36 ddd 1H J 40 50 124 | 35 34 ddd 1H J 40 50 126 | 33 32 pt 1H J 40 66 | 30 30 ddt 1H J 8 62 141 | 28 27 m 1H | 28 27 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1ccc2[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)cc2c1 | ir: 1 4 2 2 3 2 5 5 2 2 5 2 3 2 5 14 5 5 5 6 11 9 5 10 7 3 3 2 2 2 4 5 4 8 22 8 2 1 2 2 5 5 1 3 6 3 2 3 1 2 4 2 5 13 23 3 3 1 2 0 1 2 1 1 1 2 4 4 4 6 1 3 2 3 1 1 2 2 0 1 1 1 1 0 1 1 1 1 1 2 2 3 6 13 1 1 4 1 0 1 2 3 11 3 3 6 6 17 5 1 0 1 1 1 1 1 1 1 2 6 2 1 2 4 7 4 2 2 1 1 1 2 2 1 2 4 3 39 14 3 2 3 1 3 5 20 4 3 12 1 1 3 6 5 2 9 3 11 38 23 9 9 4 2 5 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 3 2 2 3 1 6 16 20 8 4 3 3 2 1 2 1 1 1 1 1 1 1 1 1 6 7 2 1 1 3 5 17 16 30 9 8 14 100 5 4 1 0 1 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 87 87 s 2H | 80 80 s 1H | 79 78 d 1H J 21 | 77 76 dd 1H J 20 93 | 76 75 d 1H J 93 | 75 74 d 1H J 73 | 73 73 t 1H J 23 | 73 72 d 1H J 22 | 69 69 dd 1H J 24 73 | 40 40 t 2H J 64 | 25 25 s 3H | 18 17 p 2H J 67 | 15 14 h 2H J 69 | 10 9 t 4H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cncc2c(Cl)c(Cl)ccc12 | ir: 0 5 10 5 1 8 15 17 3 6 10 5 3 8 20 16 36 32 16 35 47 15 11 5 3 7 8 24 47 28 10 3 3 8 7 2 3 8 7 2 5 8 7 2 6 15 18 11 5 10 8 1 10 20 57 11 29 19 17 47 10 9 6 3 22 23 6 4 8 10 6 2 7 8 5 3 8 14 13 8 10 7 5 4 13 13 4 4 7 7 4 4 7 6 4 6 8 13 37 24 18 9 2 9 23 26 24 31 32 24 9 8 17 20 40 69 26 18 2 8 9 5 3 8 10 5 2 9 10 22 35 34 18 13 7 9 11 7 14 19 6 4 3 7 7 3 5 13 14 4 9 35 20 5 4 9 20 11 80 49 7 2 5 10 7 8 39 10 7 3 5 8 5 2 5 8 5 2 6 8 4 2 5 7 4 2 6 7 4 3 6 7 3 3 6 7 3 4 7 7 3 3 7 6 3 3 7 6 3 4 7 6 2 4 7 6 2 4 8 5 2 4 8 5 2 5 8 5 1 5 8 5 2 5 8 4 2 5 8 4 2 5 7 4 2 6 7 4 3 6 7 4 3 6 7 3 3 7 6 3 3 7 6 3 4 7 7 3 4 10 7 3 4 8 6 2 6 9 6 2 6 16 11 18 15 36 84 100 75 55 11 6 11 22 13 5 6 7 5 4 6 7 4 3 5 6 4 3 6 6 4 3 6 6 4 4 6 6 3 4 6 6 3 4 6 6 3 4 7 5 3 4 7 5 2 4 7 5 2 5 7 5 2 5 7 5 2 5 7 4 3 5 7 4 3 5 7 4 3 5 6 4 3 6 6 4 3 6 6 4 3 6 6 3 4 6 6 3 4 6 5 3 4 6 5 3 4 6 5 3 4 7 5 3 4 7 5 2 5 7; 1HNMR: 92 92 d 1H J 18 | 84 84 dt 1H J 9 16 | 79 79 d 1H J 82 | 75 74 d 1H J 82 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc2nc(CN3CCN(c4ccccc4OCC(F)(F)F)CC3)ccc2c1 | ir: 3 2 0 2 1 2 2 1 0 3 2 2 1 3 3 3 2 1 3 1 1 1 1 1 1 1 1 1 3 1 3 1 1 2 2 1 2 1 1 5 2 0 34 3 5 3 6 1 12 6 2 4 4 17 7 8 12 5 3 1 11 3 1 1 3 5 4 9 10 7 2 3 10 2 3 2 2 3 2 6 9 5 5 3 5 9 3 2 6 6 3 2 4 6 1 4 3 2 6 8 12 8 5 5 5 6 7 6 3 2 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 3 3 2 4 5 2 2 2 6 1 2 3 3 4 3 2 2 1 4 41 5 4 14 8 6 100 5 3 2 3 5 9 6 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 2 1 2 2 1 3 4 7 0 28 74 50 15 6 1 2 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 dd 1H J 21 82 | 80 79 dd 1H J 47 82 | 75 74 dt 1H J 25 121 | 74 73 m 2H | 70 68 m 3H | 68 68 dd 1H J 12 81 | 48 47 q 2H J 130 | 37 37 d 2H J 7 | 33 32 m 4H | 30 30 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nccc([C@@H](O)CN3CCN(C(=O)OC(C)(C)C)CC3)c2c1 | ir: 4 3 10 11 12 13 8 22 12 19 26 37 21 10 8 11 7 6 5 3 9 24 16 4 6 2 1 1 3 5 6 2 1 2 2 2 1 1 1 1 0 5 4 2 1 4 6 1 1 3 3 2 2 2 6 5 8 4 4 7 6 7 5 9 7 2 3 3 2 5 9 9 5 23 6 4 2 0 5 10 5 9 4 4 11 4 10 9 46 24 4 3 4 2 2 9 9 3 7 4 5 13 6 4 2 4 2 1 3 2 3 4 5 4 4 5 5 26 12 17 12 8 6 14 2 2 3 8 2 5 7 4 2 1 3 3 3 4 3 5 2 0 1 1 2 2 2 2 1 1 5 63 7 3 2 2 21 12 2 3 3 0 2 1 1 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 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 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 0 0 1 1 1 1 1 1 2 1 1 1 1 2 1 3 5 11 17 8 6 19 24 10 4 6 3 3 100 54 10 11 1 0 1 2 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 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 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; 1HNMR: 86 86 d 1H J 44 | 80 80 d 1H J 83 | 75 74 m 1H | 74 74 d 1H J 27 | 73 73 dd 1H J 27 82 | 51 50 dtd 1H J 7 51 59 | 39 39 d 1H J 60 | 38 38 s 3H | 33 33 t 4H J 45 | 33 32 dd 1H J 52 120 | 30 30 dd 1H J 51 121 | 29 28 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. |
CN1Cc2ccc(Nc3nc(-c4cccs4)nc4cn[nH]c34)cc2C1 | ir: 2 6 6 2 6 16 8 8 2 5 2 4 2 4 6 7 8 11 9 3 2 4 24 8 4 4 4 2 4 2 6 3 2 14 11 3 21 51 61 31 15 7 8 7 3 4 18 2 2 2 1 3 5 28 27 5 5 0 3 2 12 5 4 12 2 3 3 6 7 1 2 4 2 1 1 2 2 4 12 2 2 1 3 7 5 9 5 27 2 2 2 3 18 3 7 8 2 1 1 1 2 5 3 2 3 36 9 4 2 2 3 22 0 2 3 2 1 6 3 3 6 1 1 1 4 29 5 6 2 2 3 3 7 2 2 1 10 16 18 10 22 10 4 19 15 0 1 3 4 76 14 26 8 8 3 6 100 4 5 5 2 3 6 50 2 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 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 2 2 5 3 7 9 22 19 3 3 1 1 2 2 1 1 1 1 2 1 3 1 1 1 2 1 5 5 6 1 12 41 88 56 45 3 4 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 0 1 1 1 1 1 0 1 1 1 1 0 0 1 0 1 0 1 1 1 1 1 1 0 0 0 1; 1HNMR: 84 84 s 1H | 82 81 s 1H | 78 78 dd 1H J 16 79 | 78 77 dd 1H J 16 49 | 72 72 dd 1H J 50 80 | 72 71 m 2H | 71 70 dt 1H J 9 81 | 39 39 d 2H J 8 | 39 38 d 2H J 8 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)CC2(N=C1NC(=O)OC(C)(C)C)c1cc(Br)ccc1Oc1c2cc(Cl)nc1F | ir: 1 2 4 2 3 2 4 2 3 3 4 2 0 1 2 5 1 4 6 3 2 5 14 6 10 6 7 4 2 4 6 1 1 3 3 4 3 7 4 2 5 4 2 1 1 2 2 0 2 2 1 1 2 1 15 13 5 3 1 0 1 6 3 2 10 4 5 7 12 6 1 0 1 2 1 0 1 2 1 1 3 2 1 1 2 2 1 1 4 8 2 1 2 3 0 1 3 2 2 2 2 2 0 1 16 1 1 1 2 2 1 4 3 1 2 4 11 4 4 6 3 2 3 6 4 13 2 3 3 7 1 7 35 7 3 2 3 2 5 15 2 4 19 4 3 21 4 7 4 100 16 14 22 30 19 4 2 1 5 24 2 3 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 2 0 2 3 2 6 17 5 6 31 10 14 3 1 2 2 1 1 1 2 1 0 1 2 1 1 2 2 2 2 2 2 4 12 19 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 74 m 3H | 74 74 s 1H | 70 69 d 1H J 84 | 63 63 s 1H | 33 33 s 3H | 33 32 d 1H J 157 | 30 30 d 1H J 157 | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Nc1ccc2c(c1)NC(=O)C2 | ir: 8 6 7 4 8 18 52 14 6 4 5 3 3 1 1 3 3 6 4 9 11 9 6 49 50 9 7 10 9 9 11 11 14 37 15 10 6 12 14 6 3 2 3 5 2 1 2 3 3 0 1 4 4 9 14 12 2 1 1 2 1 1 3 7 10 3 3 3 5 0 1 2 1 0 1 2 1 0 2 1 1 1 1 1 3 1 1 1 1 1 1 6 10 4 3 2 3 2 4 6 4 6 14 4 2 3 3 2 2 4 9 4 1 1 4 4 7 2 3 4 2 2 2 1 2 7 11 5 5 4 18 20 5 2 2 1 0 2 2 1 2 18 18 2 4 91 100 7 5 25 44 13 8 17 11 14 8 25 5 1 1 4 4 15 9 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 2 2 1 1 2 1 0 1 2 1 1 1 3 2 1 2 4 2 1 1 3 2 2 3 12 11 10 7 51 16 4 4 5 2 1 2 2 2 1 2 4 2 1 1 2 1 2 3 4 3 8 27 96 70 13 9 4 3 2 2 1 0 0 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 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; 1HNMR: 77 77 d 1H J 21 | 75 75 dd 1H J 21 81 | 74 74 dq 1H J 7 82 | 71 70 s 1H | 34 34 d 2H J 9 | 15 14 s 9H | 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(C)(C)c2ccc(Cc3ccc(F)cc3)cc21 | ir: 2 4 3 5 7 2 4 4 2 6 7 10 7 4 3 4 2 0 0 1 1 3 4 1 1 0 1 0 0 1 1 2 1 0 1 1 3 1 1 2 4 3 1 1 1 1 1 2 2 3 3 5 8 1 7 32 16 13 3 4 1 3 2 1 1 1 1 2 7 14 1 1 0 0 0 1 0 0 0 0 1 0 1 9 2 3 5 5 12 11 3 1 2 1 0 3 3 5 4 1 2 3 6 4 0 0 1 1 6 4 1 1 1 1 0 1 2 3 2 3 2 7 5 2 3 6 4 5 3 7 9 4 2 16 6 2 1 0 0 1 1 1 13 5 1 2 5 33 13 1 2 5 20 27 6 4 1 1 1 0 1 3 1 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 1 2 6 4 33 14 37 100 14 15 8 7 3 2 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: 74 74 dt 1H J 8 19 | 73 72 m 4H | 71 70 m 2H | 69 69 ddt 1H J 9 20 79 | 40 40 m 4H | 14 14 s 8H | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H](Cc1ccccc1)Oc1c(Cl)cc(Br)cc1Cl | ir: 8 4 13 3 2 2 2 4 4 16 12 2 3 4 36 4 4 3 1 2 3 1 2 2 2 2 2 14 9 2 8 21 14 6 1 3 3 1 37 13 8 12 3 4 3 6 2 3 2 1 1 2 2 1 2 3 3 2 2 6 15 0 2 4 4 3 34 10 5 4 2 2 3 1 5 29 13 16 14 4 2 4 2 3 11 13 2 2 3 14 4 2 1 2 3 4 19 17 12 3 3 3 3 11 4 3 2 4 3 9 3 2 2 2 2 2 2 2 4 15 5 8 8 3 3 15 3 2 7 5 8 2 3 6 21 58 5 3 2 2 5 6 9 100 91 9 12 3 2 2 2 10 10 11 2 1 2 4 2 5 2 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 2 2 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 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 2 1 2 2 3 3 2 1 5 13 7 7 22 29 37 87 53 21 12 4 4 4 6 3 2 2 1 1 2 2 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 s 2H | 73 72 m 6H | 48 48 t 1H J 68 | 38 37 s 3H | 33 32 m 1H | 31 30 ddt 1H J 7 68 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCC1(c2ncc(C3CC3C(F)(F)F)cc2Cl)CC1)c1nccnc1Cl | ir: 3 5 4 4 7 9 8 8 5 12 13 53 68 24 14 11 12 3 1 2 4 4 0 2 3 8 18 9 5 7 7 7 9 30 50 65 44 13 15 29 31 54 36 25 39 33 21 51 49 8 14 18 6 6 13 7 6 5 2 4 2 2 2 3 7 9 7 7 15 4 4 3 3 4 2 2 3 3 6 86 10 14 31 3 10 19 26 39 16 8 11 6 3 4 3 5 3 8 29 49 100 43 20 47 19 7 17 12 13 5 3 4 6 13 6 28 37 55 23 5 13 6 11 11 4 5 19 9 10 9 18 4 2 3 17 24 16 6 6 4 15 14 42 99 73 9 5 8 29 49 33 37 36 15 7 5 6 6 3 1 2 2 1 8 4 4 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 2 3 1 1 0 3 1 8 13 8 6 3 22 42 18 12 8 11 14 7 3 4 3 2 2 2 1 2 2 2 2 5 3 4 8 19 15 40 89 44 19 11 4 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 86 85 d 1H J 35 | 85 85 d 1H J 35 | 82 82 m 2H | 73 73 m 1H | 37 36 d 2H J 59 | 31 30 q 1H J 95 | 25 24 dtt 1H J 77 90 167 | 15 14 dtt 1H J 23 73 90 | 13 12 m 2H | 10 9 m 2H | 9 8 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2cc(Cl)ccc2-n2cc(C=O)nn2)ncn1 | ir: 4 4 3 2 6 2 5 3 3 1 0 1 1 1 1 3 7 3 2 2 2 3 3 6 3 2 1 2 1 2 0 2 3 3 42 23 29 27 9 2 4 9 4 3 1 1 1 2 1 0 1 4 1 47 6 1 0 1 1 2 6 2 6 26 30 31 23 16 11 4 2 3 2 11 10 22 9 4 1 2 0 0 0 0 1 2 7 3 5 3 1 4 8 2 2 1 0 1 2 7 1 6 23 7 15 8 1 2 6 12 8 4 1 2 1 1 0 3 2 3 3 9 5 7 2 2 2 6 4 1 2 2 7 3 3 2 10 6 8 19 100 17 5 10 8 3 2 3 8 4 4 22 5 8 1 4 4 22 50 82 4 5 16 1 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 0 1 0 1 1 1 1 1 1 1 1 2 2 4 7 20 55 36 16 9 22 4 3 3 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: 94 94 s 1H | 85 85 d 1H J 14 | 79 79 d 1H J 85 | 77 77 d 1H J 26 | 74 74 dd 1H J 26 84 | 71 71 d 1H J 14 | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnc2cc3c(cc2c1O)OCO3 | ir: 4 3 5 4 4 4 3 2 2 2 2 3 3 3 3 4 4 5 5 13 18 39 17 10 4 3 12 16 8 4 3 2 17 10 5 2 3 3 3 2 2 3 3 3 2 1 2 3 4 2 19 3 2 3 3 2 4 5 6 7 3 2 3 3 3 35 5 4 10 13 4 1 3 3 3 2 5 19 2 2 4 4 6 37 7 3 3 2 3 4 12 4 2 2 2 7 20 5 3 3 2 3 7 14 9 7 3 2 2 2 2 2 3 2 2 2 3 3 13 4 4 3 3 2 3 3 11 2 2 3 3 2 8 2 2 2 2 2 2 2 2 3 2 10 3 1 2 3 3 0 11 1 2 28 8 20 2 6 5 100 6 0 2 3 2 1 3 10 2 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 7 4 5 11 17 10 2 5 14 87 77 12 1 3 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 88 87 s 1H | 75 75 s 1H | 74 73 s 1H | 61 60 s 2H | 43 42 q 2H J 64 | 14 14 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C)C(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1 | ir: 10 7 4 7 9 7 7 4 4 8 5 4 5 4 4 3 5 3 3 6 16 30 9 8 12 7 21 8 6 9 8 13 16 50 18 23 27 58 48 20 10 25 9 6 9 4 6 4 5 2 5 6 4 14 21 8 45 7 20 12 15 9 6 9 7 21 12 8 23 6 8 12 8 7 4 4 4 7 11 52 33 5 23 40 16 18 18 9 6 7 11 13 29 5 7 36 12 10 9 17 19 23 9 8 0 19 12 9 37 26 4 8 29 7 7 6 6 10 9 13 13 15 26 39 16 19 20 11 7 7 4 15 100 21 10 14 11 10 10 63 29 8 7 5 13 27 36 9 12 16 65 35 71 18 9 6 89 8 4 4 4 3 10 29 8 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 3 3 3 6 6 5 3 8 6 4 6 10 25 6 34 37 41 15 6 4 4 5 3 2 3 5 2 2 3 4 2 3 4 4 2 3 8 30 10 18 69 24 18 7 2 1 3 3 2 2 3 3 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; 1HNMR: 86 86 s 1H | 80 80 dt 1H J 8 17 | 77 76 m 2H | 76 76 dt 1H J 8 17 | 69 69 m 2H | 43 42 ddt 1H J 18 34 51 | 39 38 ddd 1H J 41 58 137 | 38 37 m 2H | 38 37 s 2H | 35 34 q 2H J 78 | 31 31 m 4H | 30 30 s 2H | 29 29 m 4H | 24 23 dddd 1H J 33 49 69 133 | 22 20 m 2H | 20 19 m 1H | 13 12 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C23CCC(=O)C(C)=C2CCCC3O)c1 | ir: 6 5 5 5 6 5 5 7 6 5 4 6 7 5 4 6 5 6 5 6 6 4 6 6 7 6 4 5 5 4 5 11 15 8 7 10 7 5 4 5 5 5 8 10 9 6 15 17 21 25 11 8 6 5 7 7 5 4 5 7 5 6 5 6 6 10 7 10 12 8 8 8 7 7 6 6 5 5 6 6 6 9 11 15 48 55 32 14 7 7 8 8 4 5 10 9 5 5 7 5 3 5 7 5 4 5 8 6 8 7 6 9 10 8 8 7 6 9 9 6 9 6 7 12 11 8 12 8 7 8 7 6 4 8 7 5 5 6 8 8 14 17 19 10 5 5 5 4 4 5 5 4 4 6 6 4 11 12 6 5 5 7 11 9 9 6 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 4 5 4 3 4 5 4 3 4 5 5 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 5 5 4 3 5 5 3 4 5 5 4 4 5 5 5 5 6 5 5 4 7 6 4 6 11 10 6 7 10 7 6 8 15 14 12 10 20 46 20 12 11 6 0 21 64 100 18 4 4 5 5 4 4 5 4 4 4 4 5 4 5 5 4 4 5 4 4 4 5 4 5 5 5 4 4 5 5 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 73 72 t 1H J 78 | 70 69 ddd 1H J 12 22 78 | 69 69 t 1H J 21 | 69 68 ddd 1H J 13 22 77 | 43 42 m 1H | 38 38 s 2H | 34 34 d 1H J 55 | 27 27 ddd 1H J 57 84 143 | 27 25 m 2H | 25 24 m 1H | 22 22 ddd 1H J 57 83 140 | 20 19 m 2H | 19 17 m 4H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](NC(=O)[C@@H](CCCN)NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 | ir: 4 1 1 1 0 1 1 1 1 1 2 1 1 5 10 3 3 2 1 3 2 1 1 0 1 4 4 1 4 7 8 8 9 5 4 8 10 14 6 13 40 12 15 6 27 15 16 4 8 5 7 8 6 9 13 13 10 15 5 2 3 4 4 1 3 3 2 1 6 7 6 3 2 3 4 26 51 16 13 5 3 5 13 2 2 1 1 2 2 3 4 1 14 5 2 1 1 1 1 1 4 1 0 1 1 1 1 2 2 1 3 2 3 2 4 2 1 3 2 4 3 5 7 2 4 3 3 8 3 3 9 9 25 34 16 21 10 2 3 3 8 18 31 90 60 23 30 16 16 8 2 4 14 5 2 1 1 1 1 1 2 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 0 1 0 0 1 1 1 2 1 1 1 0 1 1 2 2 2 3 2 2 2 6 15 20 20 17 7 4 5 2 1 2 3 2 5 4 3 4 36 7 10 7 7 7 5 9 100 22 27 26 8 7 14 14 3 3 0 2 1 1 1 1 1 1 1 1 1 1 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 d 1H J 82 | 75 74 m 6H | 74 72 m 8H | 70 69 d 1H J 84 | 54 54 d 1H J 8 | 51 51 m 1H | 43 42 m 1H | 30 29 tddd 2H J 12 23 52 87 | 18 17 m 2H | 17 16 m 1H | 15 14 m 4H | 13 12 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)O[C@H]1CS[C@H](CO)O1 | ir: 11 7 22 12 0 4 7 3 5 4 9 7 6 11 19 4 4 8 31 43 10 7 5 2 3 3 4 1 2 1 2 1 2 2 4 4 2 1 1 3 6 4 8 2 2 4 7 6 5 4 5 0 1 3 1 0 1 1 4 12 21 5 3 1 4 13 15 6 7 14 4 3 7 15 12 1 7 11 6 54 22 4 3 3 7 14 72 100 31 9 12 13 38 27 5 3 0 3 11 19 23 12 7 7 2 4 2 3 3 3 3 4 2 3 2 3 2 5 9 4 5 12 9 9 16 25 15 8 4 2 1 2 1 1 1 1 2 1 2 1 1 3 7 95 58 21 3 2 2 0 1 1 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 4 1 2 1 3 5 7 3 5 5 5 13 5 2 9 14 3 2 2 2 2 1 3 5 16 24 22 2 2 2 1 1 1 2 0 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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: 65 65 dt 1H J 6 24 | 46 46 tdd 1H J 7 17 25 | 39 38 ddd 1H J 24 57 112 | 37 36 ddd 1H J 26 59 114 | 33 32 t 1H J 59 | 32 31 dd 1H J 7 139 | 30 30 m 1H | 21 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)OC)CC2)c2cccnc21 | ir: 30 45 13 8 8 8 20 9 9 20 5 7 10 12 17 5 8 11 23 11 5 3 6 2 2 2 1 1 1 9 7 3 13 4 6 4 20 91 89 21 16 15 100 89 14 2 7 10 3 5 2 6 5 1 5 5 9 4 8 6 3 12 56 34 12 31 20 32 43 19 13 14 13 7 27 42 20 7 6 25 23 23 10 6 10 17 8 10 11 6 5 5 7 3 6 4 5 4 10 9 68 30 9 4 5 14 14 16 10 9 15 33 21 23 6 4 18 12 14 9 11 4 6 14 8 10 6 10 11 6 5 3 5 9 8 13 20 20 6 29 66 19 12 8 30 68 41 10 13 94 15 6 4 4 21 37 23 2 15 6 6 8 4 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 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 1 1 1 1 1 1 2 4 2 3 2 4 7 4 6 4 5 8 5 7 16 21 16 18 68 51 29 30 48 6 3 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 86 85 dd 1H J 21 34 | 83 82 dd 1H J 21 73 | 78 78 dd 1H J 15 80 | 74 73 m 2H | 71 71 d 1H J 9 | 71 70 td 1H J 12 78 | 70 70 dd 1H J 13 80 | 42 41 m 4H | 39 39 s 2H | 38 38 t 2H J 42 | 36 35 q 2H J 62 | 31 30 m 1H | 30 29 m 4H | 26 25 ddd 2H J 55 82 115 | 21 20 ddt 2H J 53 82 125 | 19 18 ddt 2H J 53 82 124 | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCc1cc(Cl)ccc1N | ir: 1 1 1 1 1 3 2 1 2 2 6 3 5 6 9 2 2 2 2 3 2 2 3 3 4 3 2 2 1 1 1 2 1 1 1 2 2 2 1 2 2 2 2 2 6 10 10 13 3 1 2 1 1 3 6 4 4 1 4 3 10 2 2 1 1 1 2 10 2 1 1 1 2 2 2 1 2 5 7 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 3 3 2 3 1 1 1 5 3 1 1 1 1 1 1 2 5 13 3 1 1 7 3 1 1 2 6 4 2 1 1 1 1 1 1 1 1 3 3 6 3 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 3 7 8 7 81 3 2 4 1 1 11 29 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 3 4 4 3 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 11 14 47 7 3 1 2 2 2 2 2 6 41 100 9 11 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 71 dt 1H J 9 25 | 71 71 dd 1H J 25 71 | 67 67 d 1H J 70 | 44 43 h 1H J 51 | 40 39 dd 2H J 9 52 | 34 33 s 2H | 25 24 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1C(=O)OC(C)(C)C | ir: 3 3 8 3 2 3 5 2 3 6 6 4 6 7 5 4 5 1 1 3 1 4 6 2 3 3 4 2 4 9 3 8 3 1 1 9 4 9 6 7 22 37 61 33 13 6 5 3 5 2 1 1 2 1 1 1 1 1 3 2 1 3 3 2 1 2 4 7 6 7 1 3 2 1 2 6 3 2 3 4 3 1 1 1 1 1 1 1 0 0 1 3 3 1 4 2 5 3 1 2 1 2 1 9 9 3 4 2 1 4 2 1 2 2 2 8 3 10 6 7 4 9 3 7 4 4 2 5 3 4 7 5 3 4 4 12 7 6 8 2 2 1 4 2 2 3 37 26 5 3 4 100 7 2 11 3 1 0 1 1 4 2 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 4 2 2 1 2 2 3 1 0 3 5 4 9 13 3 11 26 7 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 20 21 3 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 76 75 m 2H | 75 74 m 2H | 72 71 tt 1H J 11 69 | 47 47 dd 1H J 18 46 | 41 40 dd 1H J 18 128 | 40 39 dd 1H J 38 106 | 38 37 m 2H | 37 36 qdt 1H J 15 38 70 | 18 17 dp 1H J 75 123 | 16 15 dp 1H J 75 121 | 15 14 s 7H | 9 9 td 3H J 15 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)O[C@@]2(CCc3ccc(Br)cc32)C1=O | ir: 3 3 3 11 19 13 4 3 5 7 6 4 2 4 10 1 3 6 10 6 3 3 3 7 15 9 5 6 1 4 6 7 5 7 38 13 25 23 14 13 11 15 9 4 6 24 8 1 2 1 2 3 10 23 8 3 2 1 2 2 1 2 4 4 2 4 10 13 6 6 3 1 3 2 3 3 3 5 5 2 2 1 2 3 2 3 6 3 8 5 11 25 5 4 3 2 14 5 7 7 5 4 3 2 2 1 2 2 2 2 3 2 13 27 3 3 3 4 5 9 17 39 37 28 18 8 8 4 6 3 2 5 12 7 12 16 13 11 7 5 15 12 8 12 8 17 21 18 17 12 8 12 18 100 13 5 1 1 1 2 2 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 1 1 3 2 3 6 6 2 4 7 7 6 12 23 12 24 72 43 15 6 7 2 2 2 2 2 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 d 1H J 21 | 74 73 td 1H J 16 82 | 73 72 m 3H | 73 73 s 2H | 71 70 dt 1H J 9 80 | 46 45 m 3H | 41 41 dt 1H J 7 125 | 35 34 p 1H J 56 | 33 32 dddd 1H J 9 55 73 152 | 31 30 dddd 1H J 8 55 73 150 | 28 27 ddd 1H J 56 73 143 | 26 26 ddd 1H J 55 73 143 | 19 18 ddddd 1H J 15 49 64 79 127 | 12 12 dd 3H J 15 56 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(Cl)c(C(=O)O)cc1NN | ir: 2 3 6 5 3 2 1 2 2 4 2 3 3 4 3 6 14 12 16 7 5 12 66 19 18 49 25 13 13 14 100 28 12 8 7 11 16 12 20 16 12 9 7 2 5 2 3 3 3 2 2 6 4 4 2 2 2 1 2 2 2 3 2 3 2 2 6 5 10 3 2 3 3 4 5 8 2 10 70 6 12 11 4 3 2 2 3 3 4 3 3 2 2 2 2 8 5 2 2 2 1 1 2 2 2 4 4 5 4 9 13 3 3 3 3 2 2 3 3 5 3 2 2 4 8 3 2 2 2 2 3 2 3 16 21 16 4 4 4 3 3 6 15 22 36 27 13 14 6 2 3 2 2 1 3 8 1 3 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 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 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 2 1 2 3 2 2 2 9 3 1 3 15 7 2 2 3 2 0 3 5 43 94 20 2 2 59 16 0 4 3 1 1 3 3 63 85 22 7 7 4 3 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 s 1H | 70 70 s 1H | 70 70 t 1H J 39 | 61 60 d 2H J 39 | 42 41 q 2H J 63 | 14 14 t 3H J 62 | 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(C)(C=O)c2ccc(Br)cc21 | ir: 3 5 10 27 8 5 7 4 6 9 17 13 8 4 2 3 3 4 3 8 1 2 3 6 2 1 1 1 0 2 1 1 5 2 6 3 2 2 6 8 8 2 2 0 1 2 2 3 1 1 2 3 5 12 20 10 4 13 10 7 3 8 5 5 10 6 2 21 10 2 1 2 1 2 1 0 1 1 1 0 2 2 8 2 4 8 11 17 6 12 9 6 5 2 8 9 5 5 2 2 3 7 6 9 7 10 5 9 18 15 3 2 2 1 2 11 6 3 9 10 8 6 9 3 0 5 4 7 6 36 13 20 5 40 1 2 2 1 2 1 3 10 18 4 3 1 2 3 6 10 41 5 20 100 6 2 3 2 1 2 2 9 5 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 2 1 2 3 6 2 3 2 2 1 1 2 2 1 2 3 5 29 45 24 24 34 33 18 8 3 5 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 97 97 p 1H J 9 | 77 77 d 1H J 21 | 75 74 d 1H J 79 | 74 73 dd 1H J 21 80 | 47 47 dd 1H J 9 123 | 45 44 dd 1H J 9 123 | 16 15 d 3H J 11 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(O)C2CCOCC2)C1 | ir: 4 3 3 2 4 4 3 4 4 3 3 3 6 1 8 6 2 2 0 1 3 1 1 1 2 1 3 3 4 2 1 1 4 1 1 1 2 4 3 1 4 3 2 7 27 4 2 1 1 2 3 2 1 1 1 1 1 2 1 3 6 12 12 5 1 2 3 9 6 5 8 3 6 13 11 3 4 14 6 12 3 1 2 2 2 1 4 4 6 6 100 50 13 6 6 8 7 6 7 3 4 19 4 6 2 4 13 7 5 7 10 4 4 5 4 4 5 4 4 1 2 2 3 2 2 3 22 8 3 8 6 6 3 1 1 1 1 7 5 1 1 1 1 1 47 9 1 2 1 1 0 1 1 2 4 64 3 0 0 1 1 4 1 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 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 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 1 0 1 1 1 1 1 1 2 2 2 3 2 2 5 4 2 12 8 3 6 20 14 9 15 33 6 9 3 1 3 7 17 79 2 3 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 69 s 2H | 41 41 d 1H J 56 | 39 39 s 2H | 39 38 td 1H J 56 84 | 37 37 ddd 2H J 29 57 110 | 36 35 ddd 2H J 29 57 110 | 33 32 dt 1H J 60 84 | 28 27 dd 1H J 60 154 | 25 24 dd 1H J 60 153 | 24 24 s 6H | 23 23 s 3H | 20 19 dp 1H J 65 82 | 18 17 dddd 2H J 29 57 64 136 | 16 15 dddd 2H J 29 57 64 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1cccc2c1OCO2)n1ccnc1 | ir: 2 1 2 2 1 1 1 4 3 1 1 3 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 2 0 1 1 2 1 3 11 11 10 2 2 2 10 3 2 2 6 29 2 2 3 1 0 1 1 1 1 1 2 1 5 3 2 2 1 3 10 4 2 1 1 2 10 1 1 1 1 8 10 2 1 1 1 4 8 1 9 2 1 1 1 1 5 28 5 2 3 7 3 3 13 31 4 8 5 3 1 1 1 7 11 2 3 0 1 6 6 1 1 3 5 1 3 3 2 1 1 1 1 1 2 3 2 1 1 2 8 6 2 2 15 24 4 3 1 1 1 1 1 2 1 1 1 1 1 1 0 6 3 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 4 1 1 2 1 1 2 4 8 2 14 22 17 100 52 5 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 t 1H J 17 | 74 74 dd 1H J 17 39 | 71 70 dd 1H J 17 39 | 70 69 m 2H | 68 67 dd 1H J 24 70 | 59 59 s 2H | 53 53 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2ccc(F)cc2)c(/C=C/C=O)c(C)n1 | ir: 0 0 2 1 7 1 0 1 1 3 12 1 2 1 1 3 2 1 1 1 0 4 14 8 6 9 5 2 1 1 1 0 1 1 6 1 0 2 15 2 2 1 0 1 1 5 1 0 0 1 2 2 1 3 7 63 13 5 2 1 4 3 3 1 1 1 8 6 19 5 7 28 3 8 2 2 5 12 16 41 11 5 35 20 10 5 2 2 2 1 14 1 6 2 1 1 0 1 2 1 4 4 10 3 5 3 1 1 1 2 1 1 1 1 1 4 4 1 2 3 3 3 6 8 23 8 5 3 1 4 2 2 7 1 1 0 0 1 1 1 4 5 28 11 14 100 8 41 14 11 2 10 5 1 1 1 2 8 1 1 1 0 12 0 1 7 14 3 1 0 1 1 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 7 2 1 1 1 2 2 3 2 1 2 1 5 7 26 31 40 47 18 11 4 3 4 3 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 13 69 | 78 78 dd 1H J 13 168 | 75 74 m 2H | 73 72 m 2H | 70 70 s 1H | 68 67 dd 1H J 70 169 | 26 26 s 3H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)nc1-c1c[nH]c(=O)c(C)c1 | ir: 2 1 1 1 1 2 2 1 1 4 2 3 3 5 1 2 4 2 2 7 5 3 2 2 2 2 3 1 2 6 4 2 4 6 5 5 11 7 5 21 9 26 26 8 13 18 21 50 24 11 8 20 24 25 47 10 8 6 2 0 5 2 2 2 9 9 1 1 3 9 1 2 2 3 3 2 4 4 2 1 2 2 2 4 5 3 6 4 7 9 6 8 5 4 5 2 2 2 1 1 1 1 1 2 8 6 1 2 4 7 7 7 4 1 0 2 2 3 1 4 4 12 3 4 3 4 6 7 8 5 3 6 4 3 3 14 5 8 4 54 11 12 1 6 9 11 21 100 62 22 79 28 10 10 18 16 3 3 5 79 17 2 6 11 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 2 4 5 9 6 7 28 21 28 27 23 8 9 5 3 4 2 2 2 2 1 1 2 3 6 2 4 5 4 16 24 77 52 73 7 8 5 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 96 96 s 1H | 80 80 p 1H J 14 | 79 79 dd 1H J 13 73 | 76 76 dq 1H J 10 79 | 74 73 m 2H | 73 73 m 2H | 72 72 d 1H J 78 | 24 24 d 3H J 10 | 21 21 d 3H J 15 | 16 16 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1C(C)C | ir: 6 10 8 15 19 49 49 31 11 23 93 89 18 17 14 15 12 8 5 4 6 4 4 8 3 5 8 3 4 2 3 3 6 3 3 5 7 3 3 7 16 52 100 66 7 8 5 0 3 5 4 5 7 4 3 2 4 7 8 3 4 8 10 9 4 5 5 5 7 9 6 2 9 9 7 24 18 8 5 2 3 3 5 4 4 4 3 4 5 5 5 6 9 6 7 34 17 17 17 12 8 9 7 18 14 7 23 18 17 15 10 13 12 33 17 24 23 22 32 52 77 33 15 11 18 13 8 16 11 19 24 20 11 11 8 17 17 61 34 16 10 3 6 71 72 97 16 4 5 29 65 29 14 7 5 1 3 4 3 1 3 4 3 2 3 3 3 1 2 3 3 2 3 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 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 3 2 2 2 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 2 2 3 2 3 3 3 3 3 3 3 3 3 3 3 6 6 6 9 6 5 7 10 9 9 9 17 11 19 51 49 22 28 48 54 20 10 6 5 5 4 3 3 3 3 3 2 3 2 3 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 2 2 2 2 2 2 2 2 2 2; 1HNMR: 73 72 m 2H | 72 71 m 2H | 42 41 m 3H | 39 39 dd 1H J 59 118 | 37 35 m 3H | 31 30 heptd 1H J 7 68 | 28 27 ddd 1H J 46 73 110 | 22 21 dddd 1H J 46 59 86 130 | 21 20 dddd 1H J 59 72 86 129 | 15 14 s 7H | 13 12 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNc1nc(Nc2cccc(F)c2)ncc1C(=O)OCC | ir: 0 1 2 3 5 2 3 3 3 2 4 1 4 3 6 15 3 3 3 5 8 6 17 28 14 26 9 10 4 1 2 3 2 2 2 5 6 6 17 21 93 98 38 7 1 15 72 27 6 6 4 1 2 2 2 1 2 2 2 0 1 2 1 0 1 4 3 8 4 2 1 1 1 2 1 0 1 2 2 7 35 6 2 1 1 1 1 1 1 1 1 2 4 2 1 2 6 2 1 3 6 6 1 1 1 25 2 1 1 2 1 5 16 5 3 2 3 10 1 1 3 1 2 2 6 3 2 2 1 2 7 6 1 1 0 1 2 1 4 7 3 55 28 11 6 12 2 6 14 4 3 3 10 21 100 75 31 4 2 1 17 6 71 3 5 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 0 0 0 1 0 0 0 1 2 0 0 1 1 1 1 1 1 1 1 1 1 4 3 3 6 31 9 6 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 4 5 20 11 22 45 43 21 11 11 20 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 s 1H | 85 84 t 1H J 49 | 84 83 s 1H | 78 77 dt 1H J 22 120 | 75 74 ddd 1H J 12 22 75 | 74 73 td 1H J 50 76 | 67 66 dddd 1H J 11 21 75 99 | 43 42 q 2H J 64 | 35 35 td 2H J 48 56 | 17 16 qt 2H J 56 71 | 14 14 t 3H J 64 | 10 9 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NCCCN | ir: 9 12 5 4 5 4 4 6 5 3 6 11 3 5 9 5 4 5 6 6 6 4 2 2 1 2 2 4 5 4 2 3 2 12 5 2 2 3 6 2 2 3 4 2 3 5 6 5 6 9 18 10 5 8 23 9 4 2 2 2 2 3 3 3 2 2 6 5 5 4 15 22 24 13 9 22 9 6 2 2 3 4 6 13 3 4 3 7 87 4 5 5 2 5 10 3 4 18 15 7 4 6 29 19 15 2 3 4 2 4 2 4 8 5 4 5 5 7 6 2 5 10 7 5 4 3 5 7 12 16 4 6 8 47 12 10 20 8 3 4 2 3 3 3 5 10 21 5 4 12 22 6 3 1 1 1 1 1 2 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 2 2 2 2 2 2 2 2 4 4 4 9 21 9 4 3 3 3 0 26 100 28 10 4 3 9 35 13 13 9 7 7 5 7 20 90 43 41 14 9 7 5 4 4 4 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; 1HNMR: 72 72 s 2H | 60 59 t 1H J 45 | 37 36 hept 1H J 33 | 33 32 q 2H J 49 | 29 29 tt 2H J 48 62 | 22 22 s 6H | 18 18 p 2H J 49 | 16 15 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Cc2c(cccc2-c2ccccn2)N1 | ir: 4 4 5 8 11 18 25 8 5 5 7 7 6 4 4 5 9 20 19 5 6 5 5 32 59 15 6 5 3 5 6 4 4 9 9 6 6 11 79 100 12 5 5 8 4 5 4 0 44 5 4 5 6 36 55 8 7 7 6 6 4 3 4 10 16 8 5 4 5 7 5 4 5 4 5 4 4 4 7 5 6 8 12 6 5 5 6 11 20 5 4 5 4 6 6 5 4 5 6 4 4 10 7 7 5 5 9 8 5 5 4 4 4 5 11 5 4 5 5 4 4 5 6 4 4 8 6 13 14 5 4 9 14 71 14 27 27 11 8 4 6 11 4 4 4 7 11 8 5 6 4 9 14 25 32 27 8 7 7 42 30 10 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 5 4 7 10 5 4 5 5 4 4 11 11 12 17 27 27 12 9 5 5 5 4 5 5 4 4 4 4 4 4 4 5 6 5 4 7 10 15 14 44 19 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 86 86 dd 1H J 16 40 | 77 76 m 2H | 76 75 dd 1H J 12 85 | 75 74 dd 1H J 13 80 | 74 73 t 1H J 82 | 72 72 ddd 1H J 16 40 70 | 37 37 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(COc2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3=O)cc1 | ir: 3 2 2 2 2 3 2 2 1 3 6 3 5 5 6 3 5 4 6 4 2 5 1 2 1 6 13 12 8 2 3 1 1 2 1 1 1 1 2 2 6 1 5 6 1 1 2 2 4 3 4 13 10 32 22 84 22 18 3 1 5 14 10 4 4 9 8 7 6 32 4 1 3 2 1 0 1 1 1 1 1 2 5 0 4 7 5 10 12 4 2 2 2 6 7 44 22 8 14 16 19 19 5 2 1 1 2 2 3 5 6 2 22 3 1 1 2 2 6 7 6 3 2 3 5 7 7 3 2 2 1 5 3 1 0 2 15 5 1 1 1 0 1 1 4 1 18 14 56 12 9 5 37 5 2 6 33 2 1 4 3 15 3 0 1 1 1 1 1 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 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 1 1 1 0 1 2 1 1 2 1 1 1 2 2 3 4 10 16 34 100 13 3 5 4 4 3 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 73 73 dt 2H J 9 83 | 72 72 dt 2H J 9 84 | 72 71 m 2H | 70 70 d 1H J 22 | 69 69 m 2H | 67 66 dt 1H J 9 20 | 51 51 t 2H J 9 | 47 47 d 2H J 9 | 45 44 d 2H J 9 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(NC(=O)c2cc(C(C)C)c(C(C)C)s2)cc1Cl | ir: 13 8 9 4 3 6 20 13 3 4 4 4 5 4 3 4 4 15 21 4 2 3 3 3 5 4 19 5 3 3 4 2 2 3 9 3 7 6 4 2 3 6 13 86 40 11 9 4 4 5 4 2 3 10 16 55 19 5 2 2 3 2 3 3 3 3 4 36 4 5 2 1 7 9 8 17 3 4 12 8 4 5 2 3 2 2 2 4 3 2 3 2 2 4 9 9 9 5 3 3 2 3 4 2 30 18 6 6 4 21 3 7 9 4 6 10 13 17 28 6 8 3 5 4 3 3 7 4 3 3 7 2 2 2 3 3 1 3 3 3 3 10 29 16 39 43 10 11 76 4 4 4 9 8 34 20 5 5 3 5 3 3 5 100 7 0 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 5 6 3 2 3 3 2 3 3 3 2 4 7 5 7 15 11 13 14 49 13 5 4 3 3 4 3 3 3 3 3 4 4 4 5 5 3 2 4 2 7 10 27 36 29 4 3 2 2 3 3 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; 1HNMR: 95 95 s 1H | 79 79 d 1H J 87 | 77 77 d 1H J 21 | 77 76 d 1H J 9 | 73 73 dd 1H J 22 88 | 39 39 s 2H | 32 31 m 2H | 13 13 dd 13H J 61 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C[C@@H](NC(=O)NCCc2ccc(F)c(F)c2)c2nc3ccccc3[nH]2)cc1 | ir: 1 1 3 4 1 3 2 1 1 1 2 2 3 2 2 1 2 2 2 2 2 3 5 9 0 3 2 2 1 3 4 4 8 6 5 2 8 2 9 5 13 4 47 6 4 4 6 2 3 3 1 1 2 7 14 13 9 6 4 0 2 2 2 4 2 2 2 3 6 6 3 2 2 2 2 2 1 2 2 1 1 2 1 1 3 6 1 4 4 3 1 1 2 2 1 2 3 5 4 4 2 2 3 3 2 2 3 10 2 4 3 2 2 1 1 2 3 2 2 2 2 2 2 3 3 4 2 3 2 2 2 3 3 2 40 5 2 1 1 3 2 2 1 3 4 6 15 2 21 15 100 6 8 7 2 3 2 1 2 1 1 2 3 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 1 2 3 2 3 5 7 8 31 11 4 2 2 2 3 1 1 2 2 2 1 2 2 1 1 2 2 2 2 2 3 7 31 20 10 16 5 4 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 m 1H | 75 74 m 1H | 72 71 m 2H | 71 70 m 5H | 70 69 m 2H | 69 68 m 2H | 58 57 t 1H J 44 | 53 53 dt 1H J 53 77 | 38 38 s 2H | 34 33 td 2H J 45 55 | 33 33 ddt 1H J 9 52 150 | 31 30 ddt 1H J 9 52 150 | 29 28 tt 2H J 9 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)NCC1CCCN(c2nc(Cl)ncc2Br)C1 | ir: 6 3 1 2 2 2 2 1 1 2 2 1 2 2 1 1 2 1 1 2 2 1 1 2 5 9 46 13 3 6 3 2 2 2 2 2 4 20 42 7 4 3 2 0 1 2 1 0 1 2 1 0 1 2 2 1 1 1 1 0 1 2 3 1 2 4 1 1 1 2 1 3 2 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 2 5 3 3 8 3 2 2 1 4 2 3 2 2 6 2 3 2 1 1 3 4 3 4 9 2 2 1 2 1 3 4 3 2 1 3 3 3 12 4 2 4 2 2 2 5 4 2 10 5 2 1 2 3 21 4 16 13 100 12 5 32 2 3 2 0 3 13 5 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 3 11 3 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 3 2 7 10 5 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 82 82 s 1H | 50 49 t 1H J 63 | 40 39 dd 1H J 55 136 | 38 35 m 3H | 33 32 ddd 1H J 48 63 128 | 31 30 ddd 1H J 49 64 128 | 23 22 m 1H | 19 17 m 3H | 16 15 ddt 1H J 62 88 135 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cn1ccc2cccc(Cl)c21 | ir: 2 2 1 1 1 0 1 2 3 5 22 7 5 9 1 3 3 2 4 9 25 48 24 4 5 2 1 1 1 1 2 6 2 1 3 1 1 1 0 0 0 1 1 1 2 4 13 11 12 4 1 1 1 2 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 17 6 12 100 5 4 4 2 1 1 4 2 2 2 1 1 5 0 1 2 1 1 1 1 5 1 1 2 11 5 1 1 0 1 8 1 0 0 1 0 0 1 1 1 1 3 1 1 1 1 1 2 5 9 2 1 1 1 1 3 5 3 1 4 3 3 11 12 16 4 2 1 1 2 2 3 1 2 1 0 3 1 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 2 3 5 3 3 14 7 8 7 23 8 1 1 2 10 9 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 1H | 73 72 m 2H | 72 72 m 1H | 66 66 dd 1H J 12 52 | 50 50 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(-c2ccccc2C(=O)O)cc1 | ir: 0 0 1 1 1 1 3 3 1 1 1 2 2 3 1 1 7 4 2 3 8 12 28 28 21 10 3 1 1 1 1 1 1 1 1 2 2 1 1 1 2 13 24 6 1 1 1 1 1 0 0 0 1 1 2 6 5 0 1 1 0 0 1 1 1 0 0 1 1 3 2 1 1 4 5 3 4 6 5 25 8 1 1 1 2 1 1 2 3 2 1 0 1 0 0 1 0 0 1 1 0 0 0 0 0 1 1 2 1 4 7 14 1 1 0 1 0 3 4 2 2 1 2 1 1 4 11 2 1 0 0 0 1 1 1 3 3 1 1 2 6 15 11 10 38 12 4 2 9 16 4 1 1 0 0 1 0 0 0 1 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 3 2 11 24 6 4 1 2 1 0 1 3 8 100 43 3 2 2 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 15 81 | 79 78 m 2H | 77 77 ddd 1H J 16 76 89 | 75 75 m 2H | 74 74 m 2H | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C#N)C(=O)OC(C)(C)C | ir: 4 5 3 4 5 4 3 3 4 5 7 4 2 3 4 5 4 5 2 2 2 2 3 4 3 4 3 2 2 2 2 2 2 2 2 2 2 3 2 3 3 2 3 3 3 2 2 3 2 2 2 2 2 2 3 3 4 3 2 2 3 4 4 4 3 3 3 4 3 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 2 2 2 2 2 2 4 4 3 3 10 5 3 3 3 3 4 8 9 5 6 5 6 6 4 4 4 4 3 6 4 4 8 3 3 3 7 3 3 2 1 3 4 1 0 47 0 100 5 1 1 3 3 1 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 2 3 3 4 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 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 3 4 4 3 3 3 3 3 3 3 6 4 3 6 14 12 5 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 38 38 tq 1H J 15 55 | 19 19 qd 2H J 54 76 | 14 14 s 8H | 10 9 td 3H J 15 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccccc1)c1ccc2cncc(-c3cccc(Cl)c3)c2n1 | ir: 3 3 1 1 3 2 1 4 2 6 6 2 4 6 3 5 2 1 3 2 3 6 3 3 2 2 2 1 5 14 8 15 9 2 3 4 3 4 5 10 32 13 15 1 4 5 6 28 7 11 3 9 100 12 5 2 4 2 1 1 1 1 1 1 1 1 2 11 4 3 3 1 1 2 1 2 2 4 2 2 1 3 3 1 2 4 3 2 2 5 2 4 4 4 1 2 1 2 2 1 1 1 1 1 2 2 1 1 2 2 1 2 9 4 3 2 2 3 3 2 3 3 3 4 3 2 2 2 7 7 2 1 2 2 2 4 4 1 4 7 11 63 5 12 10 10 15 5 2 3 3 22 6 12 2 4 8 4 2 2 2 6 8 2 1 21 3 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 26 35 23 5 3 2 2 1 1 2 1 1 1 1 1 1 1 2 4 1 3 3 4 1 8 20 45 10 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; 1HNMR: 91 90 d 1H J 16 | 90 90 t 1H J 19 | 86 85 dd 1H J 20 86 | 83 82 t 1H J 60 | 82 82 d 1H J 86 | 76 76 t 1H J 22 | 75 75 ddd 1H J 14 21 77 | 74 74 t 1H J 77 | 74 72 m 7H | 46 46 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cccn1C | ir: 1 6 5 2 2 10 5 11 1 2 4 2 4 3 2 1 0 2 2 1 1 4 8 8 4 4 3 3 0 5 4 5 10 56 60 25 6 1 1 2 3 3 4 3 16 15 23 7 2 2 2 1 2 2 1 1 2 2 1 1 2 3 2 1 2 3 4 4 22 15 16 10 5 7 3 1 2 2 1 3 5 6 1 1 3 3 4 6 9 6 5 3 6 5 2 1 2 2 1 2 3 10 5 13 4 3 2 2 3 2 1 2 4 3 6 3 5 7 3 5 6 9 22 14 11 13 7 4 2 2 2 2 2 3 4 4 30 12 2 6 8 4 4 13 64 65 84 37 19 1 8 61 15 1 2 4 3 2 3 7 2 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 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 3 5 5 1 2 4 3 1 2 4 2 2 6 10 7 8 22 31 12 16 21 41 41 100 28 8 4 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 71 70 dq 1H J 10 51 | 70 70 dd 1H J 16 66 | 61 61 dd 1H J 49 66 | 38 38 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)c1cc(Br)cnc1N)C12CC(C1)C2 | ir: 14 6 3 4 3 11 18 11 4 5 6 2 6 4 6 6 5 6 6 12 7 8 7 12 8 11 8 6 11 5 13 37 5 2 10 7 2 5 12 16 15 16 39 35 38 12 10 5 3 5 5 3 2 1 2 3 4 3 2 2 8 12 8 4 4 1 2 2 5 4 4 7 6 18 9 8 3 2 2 2 2 4 3 2 1 2 3 4 6 3 3 8 9 1 2 7 2 2 7 8 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 12 6 3 3 1 1 1 1 2 2 2 10 7 8 3 2 5 4 2 3 1 1 2 4 6 4 19 70 59 9 10 26 52 100 11 8 12 11 3 3 2 16 13 3 1 0 1 1 1 0 0 1 0 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 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 2 5 10 3 4 11 9 9 4 2 2 1 0 1 1 1 0 1 1 0 0 1 1 2 39 39 3 1 1 1 1 1 1 1 2 2 69 86 7 1 1 2 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 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 18 | 83 82 d 1H J 16 | 70 70 s 2H | 29 29 s 3H | 21 20 d 7H J 36 | 19 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1 | ir: 3 2 2 3 9 37 5 1 2 1 2 20 2 3 1 6 6 11 2 2 1 1 4 3 2 5 1 3 18 1 4 12 8 1 0 1 1 0 1 0 2 0 1 1 3 6 12 53 45 29 22 5 2 1 1 4 3 43 3 5 1 1 2 0 1 5 2 14 11 2 4 6 6 9 25 14 10 4 6 21 3 1 5 1 1 0 0 1 0 3 2 0 0 1 4 3 0 3 5 14 25 11 10 2 2 12 7 2 4 2 0 1 1 1 2 2 2 2 2 9 37 8 18 4 4 2 5 7 2 6 3 6 31 11 3 6 6 6 9 6 2 2 2 0 1 1 1 0 7 2 5 2 3 11 1 7 17 87 5 30 57 20 6 1 1 1 2 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 1 1 1 1 1 0 1 1 1 1 1 3 4 2 5 8 14 51 100 16 11 5 2 4 1 4 1 1 1 1 0 0 2 1 0 0 1 3 7 8 16 14 62 56 34 12 9 6 3 3 1 2 5 2 1 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 76 76 m 3H | 75 74 m 4H | 74 74 d 1H J 77 | 74 73 m 1H | 56 56 d 1H J 9 | 22 22 d 6H J 86 | 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]1Cc1c[nH]c2cccnc12 | ir: 15 5 9 6 8 17 13 6 5 9 33 49 26 8 12 29 16 6 5 3 1 9 16 9 7 23 42 53 9 6 8 3 3 17 83 93 14 13 10 12 13 3 3 3 1 2 2 1 4 3 7 4 6 6 3 1 5 2 3 18 27 27 27 6 3 2 6 5 4 2 3 2 1 0 1 2 1 1 4 2 4 3 5 16 7 5 11 2 2 2 2 5 4 3 5 4 13 5 3 5 4 9 11 16 8 34 17 8 47 31 30 54 23 43 7 7 7 7 16 13 19 6 7 6 5 4 4 5 6 25 22 14 15 89 11 16 20 22 17 6 31 9 96 3 4 4 2 2 82 100 85 61 20 13 11 50 45 5 4 4 2 3 1 2 1 1 1 1 1 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 2 2 3 3 3 4 3 6 6 4 4 4 6 12 19 37 14 11 13 34 21 38 37 11 5 4 6 3 2 1 2 1 1 1 1 1 1 1 1 2 2 6 16 36 72 69 9 5 4 5 2 2 2 2 3 2 1 0 3 4 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 86 85 dd 1H J 22 40 | 77 77 dd 1H J 20 79 | 74 73 dd 1H J 41 80 | 73 72 dt 1H J 8 82 | 42 41 tddt 1H J 18 38 58 77 | 36 35 dddd 1H J 17 33 49 119 | 35 34 ddd 1H J 33 52 121 | 30 29 ddd 1H J 7 82 151 | 28 27 m 1H | 21 20 m 1H | 20 17 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1c(/C=C/c2ccccc2)c2ccccc2n1CCCOc1cccc2ccccc12 | ir: 1 2 2 1 2 2 2 2 3 5 5 4 5 9 16 9 1 9 10 1 3 47 55 59 23 2 5 6 10 8 15 7 5 1 2 5 4 3 9 12 20 21 20 21 59 63 13 5 5 4 3 3 3 2 3 1 1 0 1 4 2 1 3 3 3 1 2 8 9 40 10 8 8 17 26 16 26 48 10 2 18 5 6 6 7 3 5 5 4 4 5 7 7 6 4 5 2 2 7 2 10 5 6 4 6 4 3 3 5 5 4 4 4 8 6 5 5 3 2 3 0 2 4 6 5 7 8 10 13 9 8 9 9 8 22 19 4 11 9 7 10 18 15 9 2 5 14 12 3 6 9 29 16 9 10 8 6 2 11 6 1 4 1 1 1 2 2 3 1 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 2 2 1 3 3 3 2 2 3 3 6 15 17 12 24 100 97 26 18 24 4 3 3 2 3 9 5 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 82 82 dd 1H J 13 77 | 79 79 d 1H J 156 | 79 78 m 1H | 78 78 dt 1H J 13 79 | 76 74 m 5H | 74 72 m 8H | 71 70 m 1H | 70 69 dd 1H J 9 78 | 42 42 m 2H | 42 41 t 2H J 58 | 22 21 p 2H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1onc(-c2ccc(F)cc2)c1COc1cc(C(=O)NC2CCOCC2)n(C)n1 | ir: 1 1 2 2 1 2 2 4 7 15 5 6 3 4 4 2 3 2 3 2 8 12 23 15 10 3 3 2 2 4 1 3 2 2 2 5 2 1 7 2 3 4 6 18 100 1 5 3 2 1 1 3 2 19 25 13 21 6 3 2 3 2 3 5 4 2 1 3 2 9 5 4 7 15 14 4 5 2 2 4 2 2 1 1 1 2 3 2 2 2 1 2 1 2 1 2 1 3 1 1 1 5 2 2 2 4 2 4 4 10 4 2 2 3 2 3 4 3 4 6 5 12 2 5 8 4 4 2 9 4 8 13 7 2 1 3 7 3 2 6 13 13 22 7 9 16 44 12 15 23 4 4 3 5 2 1 1 2 1 0 1 2 4 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 2 4 2 2 2 2 2 3 2 3 4 3 5 5 9 11 6 7 38 28 21 6 3 2 3 2 2 2 1 2 1 1 1 3 10 1 1 2 2 2 3 9 40 42 4 4 3 2 2 3 2 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 75 m 2H | 72 71 m 2H | 69 68 d 1H J 70 | 63 63 s 1H | 55 55 s 2H | 41 40 s 2H | 39 38 dp 1H J 50 70 | 37 37 ddd 2H J 30 57 117 | 35 35 ddd 2H J 31 59 117 | 24 24 s 2H | 20 19 dddd 2H J 30 50 57 140 | 18 17 dddd 2H J 30 50 57 140 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CC1(Cl)C=CC=CC1 | ir: 8 13 12 9 6 9 11 8 6 10 11 9 7 11 11 12 22 27 20 17 20 17 20 18 8 13 14 10 10 16 46 97 30 46 35 51 43 32 19 6 17 16 16 13 15 14 19 11 13 14 15 11 15 13 12 11 10 14 10 7 10 21 15 6 10 13 9 13 12 14 9 6 9 11 8 7 10 11 10 11 11 15 9 9 13 14 14 14 17 15 10 8 12 11 7 13 19 18 22 15 15 16 14 19 31 15 15 15 14 13 6 10 13 10 6 14 16 20 39 19 25 10 11 12 20 17 19 12 11 9 8 14 23 45 24 24 22 16 38 82 72 31 14 15 17 12 12 17 27 23 44 16 14 16 21 22 12 8 9 11 9 6 8 11 9 6 8 11 8 6 8 11 8 6 8 11 8 6 9 10 8 6 9 10 8 6 9 10 7 6 9 10 7 7 9 10 7 7 9 10 7 7 10 9 7 8 10 10 7 7 11 10 6 8 11 9 6 8 11 9 6 8 10 8 6 8 11 8 6 8 11 8 6 9 10 8 6 9 11 8 6 9 10 8 6 9 10 7 6 10 10 7 7 9 10 7 7 10 10 7 7 10 10 7 8 11 11 8 9 13 11 9 12 18 16 10 15 14 10 8 15 18 16 0 67 86 100 54 42 28 13 11 11 11 9 9 10 10 9 7 9 10 8 8 9 9 8 7 9 10 8 7 9 9 7 8 9 9 7 7 9 9 7 8 9 9 7 8 10 9 7 8 10 9 7 8 10 8 6 8 10 8 6 8 10 8 7 8 10 8 7 9 10 8 7 9 10 8 7 9 9 8 7 9 9 7 7 9 9 7 7 9 9 7 7 9 9 7 8 9 9 7 8 9 9 7 8 10 9 7 8 10 8 7 8 10 8 7 8 10; 1HNMR: 99 98 q 1H J 11 | 62 60 m 3H | 60 59 dtd 1H J 12 54 82 | 25 25 ddq 1H J 10 55 141 | 23 22 ddq 1H J 9 55 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(Cl)cc(-c2ccc(OCc3ccccc3)cc2)n1 | ir: 1 1 2 1 1 1 1 1 2 2 3 1 1 1 2 2 2 1 2 2 2 3 2 1 1 2 2 2 2 2 3 2 1 2 2 1 2 8 10 6 10 6 9 7 19 4 3 1 2 2 1 2 5 5 5 15 9 2 2 1 2 2 3 3 6 14 9 7 4 11 2 1 3 10 7 5 3 5 1 1 1 1 1 0 1 1 1 1 4 4 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 3 2 1 2 2 1 2 1 2 1 2 2 3 1 0 4 6 100 24 84 13 2 4 4 14 14 12 3 3 6 5 4 30 7 2 0 1 2 1 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 2 2 10 11 18 13 13 4 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 2H | 76 75 s 1H | 74 74 ddt 2H J 9 15 66 | 74 73 m 2H | 73 73 m 1H | 71 71 m 2H | 51 50 t 2H J 9 | 27 27 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)CC | ir: 8 2 1 1 1 0 1 1 1 1 2 1 1 1 2 2 7 3 7 6 3 2 3 3 1 1 1 1 1 2 1 1 1 1 1 0 0 1 0 1 0 0 0 0 1 1 1 1 1 1 1 1 3 7 12 3 3 9 6 2 2 1 1 1 1 1 8 1 1 1 2 2 2 1 2 1 1 0 1 1 0 0 1 1 0 2 2 2 0 1 2 2 1 0 2 1 2 5 21 100 9 2 0 0 1 1 0 1 2 3 4 9 53 5 1 4 7 3 6 3 2 4 1 5 3 2 5 7 2 2 4 3 3 2 1 1 1 1 1 3 7 8 11 8 8 10 3 0 6 9 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 3 2 2 1 3 2 3 5 7 12 5 15 12 9 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 dq 2H J 13 75 | 74 74 dt 2H J 9 74 | 43 41 m 2H | 39 38 t 1H J 80 | 33 32 ddt 1H J 9 81 137 | 31 30 ddt 1H J 9 81 139 | 27 25 dq 1H J 77 153 | 25 24 dq 1H J 78 156 | 13 12 t 3H J 64 | 11 10 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(O)c(=O)ccn1CCOC(=O)C(C)(C)C | ir: 2 4 2 2 1 1 2 1 2 2 1 5 5 4 3 1 2 3 2 4 13 26 22 19 23 6 4 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 2 1 1 4 42 11 2 0 2 3 1 1 1 2 4 1 1 3 2 1 6 2 2 1 12 1 3 1 1 1 1 4 1 1 2 2 2 5 15 8 7 3 3 2 7 12 13 17 20 5 12 5 6 22 2 1 1 1 2 1 1 1 2 2 2 3 3 10 2 2 2 2 6 11 9 5 2 1 2 2 2 3 1 1 1 1 1 1 1 1 1 1 1 4 2 1 2 9 3 6 3 18 2 3 1 1 1 1 1 1 1 0 2 5 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 2 4 8 4 3 4 11 11 2 12 2 2 17 100 4 3 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 dt 1H J 9 80 | 64 64 d 1H J 79 | 58 58 s 1H | 43 43 t 2H J 59 | 40 40 td 2H J 9 59 | 25 24 q 2H J 72 | 12 12 s 8H | 11 11 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCc1ccc(/C=C\C2CCCCC2)nc1 | ir: 8 12 8 9 8 4 3 3 10 8 5 4 3 4 4 2 7 8 7 4 4 4 4 4 5 14 47 62 47 10 4 7 6 3 3 8 15 23 10 8 13 7 7 5 6 2 3 6 6 5 5 12 10 19 26 11 6 5 10 3 6 4 3 5 2 2 3 3 2 10 3 2 3 2 1 2 3 3 3 2 2 3 2 1 2 2 4 2 2 7 7 2 4 5 4 11 12 7 8 20 22 7 7 3 1 1 3 2 2 5 5 6 14 8 17 10 5 9 9 13 15 16 15 23 15 7 8 10 5 8 26 14 8 15 5 5 21 5 2 13 11 33 11 28 32 38 18 4 33 100 27 10 11 4 3 2 2 5 4 0 5 46 8 6 3 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 2 1 1 2 2 2 2 3 3 3 3 5 6 5 5 3 3 4 5 4 8 40 47 18 38 31 44 13 7 4 3 4 2 2 3 2 2 2 2 2 2 1 2 2 3 3 5 7 10 11 40 13 6 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 dt 1H J 9 19 | 77 76 ddt 1H J 9 18 83 | 73 73 dd 1H J 6 82 | 64 64 m 1H | 63 62 ddq 1H J 9 70 97 | 61 60 t 1H J 65 | 46 46 dt 2H J 9 65 | 24 23 dpd 1H J 18 57 77 | 17 13 m 9H | 14 14 s 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1ccc(CNC(=O)OC(C)(C)C)c(=O)[nH]1 | ir: 9 18 4 3 2 2 4 4 3 3 6 3 2 9 3 2 4 3 1 1 1 2 4 6 2 4 4 13 24 18 15 7 4 4 3 3 5 3 4 1 8 17 2 1 3 5 3 6 19 59 22 9 5 2 3 1 3 0 6 7 21 15 12 4 5 1 4 1 1 1 1 2 1 1 1 1 1 1 0 0 1 1 0 1 1 2 1 2 1 1 1 1 2 4 10 24 16 5 3 6 2 2 1 1 2 3 3 4 7 9 8 4 1 2 1 2 4 6 6 8 6 14 7 5 4 4 5 7 9 7 12 9 4 2 1 3 2 3 10 5 2 3 11 100 64 19 11 9 11 41 14 5 2 4 9 24 4 4 2 2 2 6 47 7 2 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 3 2 2 3 5 4 2 2 1 2 1 2 3 17 13 12 5 1 6 21 10 3 2 3 1 0 2 2 2 0 1 2 1 2 1 1 3 4 7 15 23 62 65 18 5 3 2 3 2 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 99 99 s 1H | 71 71 dt 1H J 14 75 | 63 62 dt 1H J 14 77 | 62 62 t 1H J 56 | 44 43 dd 2H J 13 55 | 28 27 td 2H J 14 83 | 15 14 m 2H | 14 14 s 8H | 14 13 m 2H | 9 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CCCN1CCN1CCc2cc(-c3ccc(F)cc3)ccc2C1=O | ir: 16 12 12 9 8 4 7 5 22 22 5 2 3 5 5 3 21 23 7 3 3 7 5 2 3 12 15 11 5 5 4 2 5 19 16 5 5 5 4 4 3 17 34 45 12 12 7 2 4 5 4 3 5 10 70 100 21 26 7 8 4 5 4 2 4 4 6 10 25 28 5 4 7 7 2 2 6 5 3 2 6 9 17 36 48 35 17 12 8 4 2 6 6 8 9 5 7 5 2 6 5 9 5 7 6 6 2 6 13 26 3 7 7 6 2 7 15 12 3 22 17 12 16 51 20 16 7 34 9 4 1 13 21 8 4 6 6 10 17 15 8 4 3 6 5 90 5 6 5 2 14 12 14 9 60 56 5 2 2 5 3 0 2 5 20 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 4 4 1 2 3 3 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 3 6 5 5 4 7 4 2 7 7 8 16 19 13 52 89 35 13 10 5 3 5 3 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4; 1HNMR: 79 78 d 1H J 88 | 77 76 dd 1H J 21 87 | 75 75 dt 1H J 8 19 | 75 75 m 2H | 72 71 ddt 2H J 17 86 99 | 38 37 m 2H | 37 36 dt 1H J 64 117 | 35 34 dt 1H J 64 117 | 30 29 m 2H | 29 28 dt 1H J 64 117 | 28 27 m 3H | 26 26 dddd 1H J 16 29 38 116 | 18 17 m 2H | 17 16 m 1H | 16 15 m 1H | 11 10 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCC=Cc1ccc(OC)cc1 | ir: 2 2 0 3 2 1 3 3 3 4 6 6 5 5 5 4 6 3 2 1 1 1 1 1 1 2 3 1 3 3 1 9 3 6 6 22 48 13 5 4 13 8 2 2 2 1 4 6 6 3 2 4 2 1 15 15 34 31 15 3 6 9 10 6 1 4 4 7 5 17 4 5 15 9 6 8 2 13 1 1 3 2 1 0 1 3 0 7 20 11 3 3 2 2 3 2 2 2 1 2 2 9 42 27 2 0 6 4 1 1 1 1 3 2 1 2 4 4 3 4 5 5 2 3 4 5 8 7 4 3 1 1 1 1 4 10 8 2 1 1 2 2 1 2 3 5 11 19 30 19 5 4 6 5 4 7 3 6 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 2 2 1 1 1 1 3 2 2 2 3 2 8 6 23 32 56 100 65 36 5 2 3 2 2 1 2 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 69 69 m 2H | 66 65 dp 1H J 11 152 | 62 61 dt 1H J 44 152 | 42 41 dd 2H J 14 44 | 38 38 s 2H | 36 35 q 2H J 57 | 13 12 t 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cn2nc(CCl)cc(OC)c2=O)cc1 | ir: 2 2 1 2 1 2 2 5 5 7 12 4 4 8 5 2 2 12 2 6 12 10 3 4 4 5 3 4 4 1 1 3 1 1 1 1 3 5 2 2 1 1 1 2 5 2 3 7 6 71 8 2 3 5 8 54 6 21 4 3 1 3 4 7 2 2 1 1 2 8 5 13 5 6 21 7 4 1 1 1 0 0 1 1 0 1 3 7 3 2 2 6 2 1 2 2 2 13 14 3 1 1 4 8 5 1 2 1 2 3 2 2 8 3 1 2 2 3 3 2 2 2 6 4 2 4 3 4 2 1 1 1 2 1 1 1 2 9 10 1 2 1 79 1 1 5 3 5 36 6 5 100 18 4 3 1 1 1 1 1 1 2 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 2 1 1 2 2 2 7 7 6 18 42 16 32 7 10 2 0 4 3 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 dt 2H J 9 86 | 68 68 m 2H | 68 67 t 1H J 9 | 53 53 t 2H J 9 | 45 44 d 2H J 10 | 38 38 d 6H J 99 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1cc(-c2ccc(O)cc2)nc1S | ir: 1 2 3 14 11 4 1 2 3 4 1 3 2 4 1 3 7 1 2 2 2 1 0 1 1 1 1 2 1 0 1 1 2 0 1 2 1 1 5 5 2 11 4 4 3 17 10 5 5 11 9 2 10 3 20 71 5 1 8 12 3 15 1 2 1 1 1 2 8 21 8 4 17 11 3 2 2 7 5 26 47 7 6 21 6 16 36 8 21 17 12 5 10 4 4 3 1 1 2 2 18 5 1 1 1 1 3 2 5 14 25 3 0 6 24 19 3 8 36 26 4 5 23 9 3 4 2 6 10 6 8 1 0 6 62 8 4 1 0 1 1 1 1 1 1 1 1 1 2 4 51 17 14 9 4 3 3 1 1 1 0 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 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 2 2 0 1 1 2 6 5 2 2 1 2 3 3 3 6 6 4 5 12 5 44 8 38 46 100 27 24 11 5 3 4 17 8 5 3 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 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 76 75 m 3H | 74 74 s 1H | 69 69 m 2H | 47 46 s 1H | 39 39 qd 2H J 9 51 | 14 14 t 3H J 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(C(=O)OCC)C(=O)OCC | ir: 5 4 5 4 5 12 3 2 3 3 1 1 1 1 0 1 1 1 1 1 1 1 0 6 4 2 0 0 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 0 2 1 1 1 1 3 4 1 1 2 0 3 10 2 4 1 1 1 0 1 3 1 9 14 28 4 4 2 1 1 0 0 0 0 0 0 0 0 0 1 1 2 4 3 2 2 3 5 3 3 3 1 1 1 1 3 1 0 1 3 9 10 28 11 6 30 12 6 11 17 4 5 2 4 6 3 3 10 5 2 1 2 3 2 1 1 2 1 1 1 3 6 70 100 11 6 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 2 3 4 2 3 6 5 3 5 3 7 4 6 4 13 19 7 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 43 41 m 6H | 40 39 t 1H J 94 | 29 28 d 2H J 94 | 13 12 td 9H J 49 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNC(=O)COc1ccccc1-c1cccnc1 | ir: 1 1 2 3 3 1 0 1 1 1 1 1 1 1 0 2 4 2 3 2 5 3 1 0 2 1 10 7 5 8 3 7 17 32 12 25 25 11 25 13 8 6 19 57 7 3 3 5 4 3 1 0 1 3 4 9 7 5 6 5 7 9 18 51 11 9 18 21 14 9 12 4 1 1 2 2 1 7 3 2 2 3 4 10 20 7 4 5 2 2 1 0 1 1 1 3 1 1 1 2 3 5 3 1 1 1 1 1 1 1 1 5 22 4 1 2 6 4 1 2 2 2 7 9 4 2 2 1 1 2 2 4 13 39 28 18 24 10 3 19 10 6 2 1 2 3 12 14 16 15 15 7 7 5 7 3 3 13 2 1 2 4 1 1 0 1 0 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 1 0 1 1 1 2 1 2 1 1 1 1 1 3 3 4 13 25 36 4 6 4 2 2 1 1 1 2 2 2 2 4 49 16 9 4 2 4 5 18 100 24 15 15 4 5 2 1 1 0 1 0 0 1 0 1 1 1 1 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 d 1H J 19 | 87 86 dd 1H J 17 48 | 79 78 t 1H J 39 | 77 77 dt 1H J 18 82 | 76 76 dd 1H J 14 77 | 74 73 m 2H | 73 72 td 1H J 13 76 | 70 70 dd 1H J 13 78 | 47 46 s 2H | 38 37 d 2H J 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC(O)COc1cccc(Cl)c1 | ir: 13 2 3 2 2 4 4 3 1 6 2 6 2 1 1 0 0 0 1 1 0 0 1 1 1 1 1 0 2 8 2 1 1 1 1 0 1 2 1 1 1 1 1 0 2 8 32 15 5 2 1 1 2 2 1 4 2 3 6 19 25 22 7 3 8 6 8 36 8 5 7 22 83 78 23 13 25 29 9 18 16 17 6 8 3 4 8 14 34 41 4 5 3 2 2 2 3 1 1 1 2 2 1 1 2 2 2 1 2 1 0 1 1 2 1 1 2 2 2 3 2 3 2 3 14 10 8 15 25 18 9 9 5 12 15 20 12 5 5 9 14 2 2 1 1 1 0 1 1 1 3 8 4 9 6 6 2 1 1 2 5 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 1 1 1 1 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 1 0 0 0 0 0 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 1 1 1 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 2 0 1 1 1 1 2 3 4 8 26 64 39 12 2 4 6 6 30 27 100 18 7 4 9 10 18 28 10 11 12 10 46 44 56 37 8 4 2 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 t 1H J 80 | 71 70 ddd 1H J 13 22 81 | 69 68 m 2H | 42 41 dd 1H J 48 125 | 39 39 dd 1H J 48 125 | 39 38 dp 1H J 47 55 | 32 32 d 1H J 55 | 30 29 dtd 1H J 47 64 121 | 28 27 dtd 1H J 48 65 121 | 24 23 t 2H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC(=O)n1nc(CBr)c2cccnc21 | ir: 1 1 2 1 1 1 1 2 11 2 1 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2 3 1 12 1 1 1 2 2 2 1 1 3 0 0 1 1 0 0 1 1 0 0 0 1 1 1 1 4 4 1 0 1 1 3 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 10 1 2 3 1 1 1 1 4 1 1 1 1 1 1 1 2 2 4 6 3 1 1 1 1 6 2 1 1 0 1 2 1 1 1 1 1 1 1 0 0 0 1 7 5 1 1 1 100 0 1 4 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 5 2 2 4 5 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 dd 1H J 22 35 | 82 81 dd 1H J 22 79 | 74 73 dd 1H J 33 79 | 46 46 s 2H | 43 43 t 2H J 58 | 18 17 tt 2H J 57 70 | 15 14 h 2H J 70 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc(F)n1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 | ir: 0 0 1 1 1 4 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 5 3 3 3 2 6 9 2 0 1 10 2 2 8 7 5 3 19 12 10 100 8 4 3 1 2 3 9 2 1 2 1 1 1 1 1 1 2 1 16 4 2 2 2 1 1 1 1 4 2 3 1 2 4 4 4 2 2 4 1 1 1 1 1 1 0 10 4 0 1 1 0 1 1 1 0 1 5 1 2 3 3 1 0 1 1 1 1 1 1 1 0 1 2 2 1 1 1 2 1 2 8 7 8 2 2 1 2 10 2 3 1 1 2 2 8 2 2 6 24 8 7 12 14 3 3 4 6 12 27 51 4 4 1 2 1 1 1 2 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 1 2 2 4 10 44 43 6 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 24 3 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 96 96 s 1H | 84 84 m 1H | 83 83 s 1H | 82 81 dd 1H J 16 73 | 79 79 d 1H J 22 | 78 76 m 5H | 74 73 dd 1H J 11 75 | 69 69 ddd 1H J 11 74 101 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC(COCc2ccccc2)C(CI)O1 | ir: 1 3 3 2 2 11 9 9 5 2 2 1 2 2 1 1 1 1 1 2 5 1 1 1 1 2 1 5 11 5 6 21 2 2 3 4 6 8 19 16 87 57 7 6 2 2 3 1 7 2 1 0 1 2 1 1 1 2 2 1 1 1 1 2 2 6 9 15 9 12 3 4 2 2 2 10 4 4 2 1 1 1 0 1 1 1 4 1 4 3 1 1 4 3 6 7 2 4 4 2 1 2 3 8 4 8 5 1 4 2 5 6 22 2 2 2 6 15 9 4 8 4 7 4 2 7 13 3 4 4 3 4 5 3 11 7 4 1 1 1 1 10 20 11 4 5 7 1 1 1 2 4 2 6 22 100 16 4 2 2 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 2 3 2 1 3 1 2 4 3 7 21 7 7 68 20 4 6 7 1 3 2 1 2 1 2 1 1 1 1 1 1 1 2 2 2 11 17 22 33 7 1 2 3 3 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 74 73 m 5H | 51 50 dt 1H J 25 40 | 50 49 d 1H J 73 | 45 44 m 2H | 41 41 m 1H | 38 38 dd 1H J 34 118 | 36 36 dd 1H J 34 118 | 36 35 dd 1H J 26 117 | 33 33 dd 1H J 26 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c(=O)n2c3c(cccc13)CC(CO)C2 | ir: 2 2 2 2 2 2 2 2 2 2 3 2 1 3 2 1 1 2 2 1 1 1 2 2 1 2 1 1 2 2 12 1 1 2 2 2 2 2 1 1 6 3 2 3 3 4 8 38 12 1 2 8 11 15 54 35 2 5 3 2 3 3 2 1 2 2 2 1 2 2 1 3 2 2 2 3 3 2 2 2 2 6 2 1 3 2 3 2 3 9 18 6 6 13 2 3 3 2 1 2 3 3 1 2 3 4 2 2 2 3 2 2 3 2 1 3 3 2 3 9 5 2 5 12 5 2 2 2 2 2 1 1 1 1 2 2 2 3 4 6 4 4 2 2 2 9 1 1 1 1 2 1 12 4 2 2 14 4 2 6 1 4 5 100 5 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 1 1 3 3 2 1 2 2 1 2 3 2 1 5 4 4 14 6 4 3 1 2 5 2 41 3 1 2 2 1 1 2 2 2 2 2 3 2 1 7 22 52 6 2 2 3 3 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 dd 1H J 13 86 | 72 72 dq 1H J 10 86 | 71 70 t 1H J 86 | 43 43 dd 1H J 57 121 | 41 40 dd 1H J 57 121 | 38 38 dt 1H J 55 112 | 36 35 m 1H | 35 35 t 1H J 54 | 31 30 ddd 1H J 9 75 143 | 28 28 ddd 1H J 7 74 143 | 25 24 tp 1H J 55 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1nccnc1C1CN(c2ncc3ccccc3n2)C1 | ir: 4 3 1 1 1 1 1 1 5 4 8 26 13 4 2 3 3 5 5 2 1 2 4 1 1 1 0 1 1 0 3 1 2 2 1 1 1 1 1 10 13 6 16 9 2 1 2 4 7 1 2 6 3 10 57 78 33 15 3 1 3 7 13 15 13 3 2 2 3 2 2 2 2 2 14 30 28 3 1 1 2 4 3 3 7 19 19 7 3 2 1 2 2 3 5 4 7 4 2 12 11 2 1 2 12 14 10 7 3 2 5 5 100 13 2 1 1 1 1 2 1 1 1 3 2 4 5 2 2 1 2 2 14 9 20 20 23 27 18 8 6 2 4 24 36 47 48 18 30 22 3 2 22 12 6 5 12 2 1 2 1 1 1 1 2 16 33 2 2 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 4 4 1 2 3 3 3 7 8 15 11 33 10 4 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 90 90 d 1H J 18 | 84 83 d 1H J 35 | 83 82 d 1H J 35 | 81 80 dd 1H J 11 79 | 80 79 dt 1H J 15 93 | 78 77 td 1H J 12 80 | 75 75 m 1H | 45 44 m 2H | 43 41 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCN1CCC(c2ccc3[nH]c(C(=O)Nc4ccc(F)cc4)cc3c2)CC1 | ir: 2 3 3 3 3 6 15 5 0 32 24 18 30 4 0 3 4 4 1 2 4 3 4 4 3 3 4 7 19 79 7 8 3 13 71 24 3 4 4 6 19 66 13 2 4 3 6 11 10 29 5 13 9 16 32 63 100 33 15 1 3 3 4 1 8 3 11 18 12 15 3 3 9 11 6 2 2 4 4 24 51 2 3 2 3 3 72 0 6 7 10 16 6 3 2 2 5 3 3 26 21 23 75 37 16 6 5 5 4 2 2 13 5 9 20 3 2 4 3 4 7 3 9 8 8 8 23 6 9 4 3 3 3 2 3 5 11 3 7 71 17 24 10 7 16 2 1 6 69 7 20 84 22 7 13 2 3 4 2 3 3 1 6 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 3 3 3 3 3 3 3 3 2 9 3 2 11 11 16 90 46 52 46 11 5 3 3 3 3 4 3 5 4 3 1 1 2 2 2 4 5 10 5 62 44 33 20 5 2 4 8 2 3 3 3 7 4 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 s 1H | 95 95 s 1H | 76 76 t 1H J 20 | 74 74 m 3H | 72 72 d 1H J 20 | 72 71 m 2H | 71 70 m 1H | 35 34 m 2H | 33 33 s 2H | 30 29 ddd 2H J 55 82 115 | 28 27 m 1H | 26 26 t 2H J 59 | 25 25 ddd 2H J 55 82 115 | 21 20 ddt 2H J 53 81 126 | 18 17 ddt 2H J 54 81 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2 | ir: 4 1 0 2 3 1 10 7 3 2 4 6 6 4 9 7 6 15 5 5 3 2 9 4 2 1 1 2 1 7 1 2 7 2 3 2 2 1 1 1 3 2 12 53 3 1 1 2 1 0 2 2 1 1 10 28 5 1 1 2 1 1 2 2 1 0 1 5 9 5 11 7 3 1 3 4 5 1 1 1 1 1 2 2 2 5 4 2 1 1 2 1 1 1 2 2 18 1 6 5 0 6 2 1 0 1 2 1 1 1 3 2 12 1 2 2 4 6 13 9 19 2 2 5 6 13 2 1 2 5 1 2 2 7 2 4 21 2 5 5 5 47 7 3 1 4 7 8 13 19 11 8 1 7 1 3 1 2 1 0 1 19 7 0 1 1 1 0 1 1 1 0 1 1 1 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 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 1 2 1 2 2 2 7 15 9 20 100 17 5 3 7 3 2 2 2 1 0 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 78 dd 1H J 16 70 | 77 76 dd 1H J 16 77 | 76 76 s 5H | 76 75 m 2H | 50 50 s 2H | 24 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CN(Cc2ccc(N3CCOCC3)cc2F)CCN1C(=O)OC(C(F)(F)F)C(F)(F)F | ir: 30 31 8 14 50 21 18 4 13 10 29 10 8 16 33 10 5 14 5 4 14 56 24 8 5 6 6 11 12 5 3 4 6 13 10 24 4 9 4 2 17 24 17 5 7 23 35 18 25 13 7 10 25 19 33 58 9 29 13 8 5 8 15 6 8 12 29 30 18 17 11 21 46 90 7 48 8 6 6 4 4 5 15 27 39 22 23 14 14 10 5 4 2 11 16 22 5 55 45 58 99 45 28 64 86 15 18 16 10 9 7 29 49 24 23 44 30 90 93 30 98 71 4 19 13 9 10 14 14 8 8 9 18 13 6 6 16 12 2 7 6 3 4 7 4 1 2 5 6 8 37 100 16 80 30 8 4 2 3 3 4 3 12 10 3 0 1 4 2 0 2 3 2 0 2 4 1 0 2 4 2 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 6 4 3 8 8 6 11 12 14 16 27 8 7 11 39 17 75 83 59 16 9 5 3 4 2 2 2 3 2 1 2 3 1 1 2 2 1 1 3 3 1 1 3 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 72 72 ddt 1H J 9 48 101 | 67 66 dd 1H J 21 100 | 65 65 dd 1H J 21 121 | 62 61 hept 1H J 59 | 40 39 qdd 1H J 28 57 83 | 39 38 dd 4H J 44 51 | 38 37 ddd 1H J 8 39 136 | 37 36 ddd 1H J 8 39 136 | 36 35 ddd 1H J 35 59 115 | 35 34 ddd 1H J 35 59 113 | 34 34 m 4H | 31 29 m 3H | 26 25 dd 1H J 56 107 | 13 13 d 3H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cc(F)cc(N2CCc3oc(-c4ccccn4)nc3C2)c1 | ir: 3 7 4 7 6 18 6 3 3 2 4 4 1 6 5 34 41 11 5 4 3 4 4 2 3 3 4 5 1 2 4 1 2 4 10 7 3 5 10 37 17 7 3 4 1 3 6 0 1 3 4 8 14 10 55 18 4 14 7 1 5 4 4 6 16 45 76 86 12 14 32 9 23 14 2 4 7 4 3 8 13 9 9 6 2 7 14 25 11 7 6 5 3 5 7 9 13 20 14 10 10 8 17 5 5 3 3 5 10 18 3 5 5 8 6 5 7 10 11 9 6 10 15 6 11 9 6 18 23 43 10 15 8 12 59 7 11 6 16 18 13 7 16 38 9 9 4 4 3 2 2 3 3 4 9 5 5 6 35 34 18 77 71 10 10 8 4 3 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 3 3 3 5 6 4 4 2 4 6 6 7 23 20 92 100 81 21 10 5 8 5 3 1 2 3 1 1 2 2 1 0 1 2 1 0 2 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 87 86 dd 1H J 17 41 | 81 80 dd 1H J 13 98 | 78 77 ddd 1H J 17 71 97 | 73 72 ddd 1H J 14 40 73 | 66 65 tt 1H J 21 121 | 64 64 m 2H | 47 46 s 2H | 39 39 m 2H | 30 29 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C(=O)OCCOC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C | ir: 6 6 4 2 2 1 3 3 2 1 1 1 1 1 3 2 2 6 3 1 1 1 2 1 2 10 64 12 6 4 3 2 1 1 1 0 0 1 0 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 0 0 0 0 1 1 0 1 2 3 1 1 1 1 1 3 3 11 2 4 1 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 2 9 5 1 1 0 1 1 1 1 1 2 0 1 1 1 2 3 1 2 1 3 2 2 2 3 1 3 5 2 4 2 2 3 3 1 6 7 8 8 2 1 1 1 0 1 1 1 5 3 6 15 37 12 62 100 3 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 2 1 1 1 1 1 1 5 2 5 8 2 1 1 1 0 1 17 4 1 1 0 1 1 1 0 0 1 0 0 1 0 1 1 1 2 10 21 6 3 2 1 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; 1HNMR: 59 58 dt 2H J 10 18 | 56 56 dt 2H J 14 28 | 51 50 t 1H J 56 | 49 49 m 1H | 43 43 d 8H J 15 | 32 31 m 5H | 20 19 t 6H J 12 | 18 17 ddt 1H J 52 66 136 | 16 15 dp 1H J 66 131 | 14 13 ddt 1H J 52 66 136 | 13 13 dd 1H J 68 137 | 12 11 dd 1H J 68 137 | 10 10 s 2H | 9 8 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2ccc(Cl)cc2c1C=O | ir: 8 5 3 5 7 4 2 4 5 3 2 4 5 4 7 12 19 5 2 4 5 3 3 6 5 4 4 5 4 3 3 4 4 2 4 6 5 3 6 7 5 3 5 7 4 2 4 5 5 4 4 4 5 4 4 4 57 56 19 13 4 0 4 7 3 1 5 13 14 16 18 13 7 5 4 5 3 2 5 8 3 2 5 5 2 2 4 4 2 2 6 5 2 3 6 5 8 7 6 5 5 9 9 8 20 34 22 8 8 7 6 5 3 5 6 4 2 5 6 5 3 4 5 5 3 4 6 5 4 5 5 3 2 4 5 3 2 4 5 4 4 5 5 4 5 5 5 5 13 47 26 3 5 6 5 2 4 19 33 51 20 9 4 2 3 5 4 3 8 6 4 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 5 3 2 3 5 3 2 3 5 3 1 3 5 3 2 3 5 3 2 3 5 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 4 3 7 6 4 2 3 5 4 3 3 5 4 4 5 10 7 5 23 100 40 10 5 7 5 6 4 5 3 3 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 83 83 d 1H J 26 | 79 79 m 2H | 74 74 m 2H | 25 25 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Oc1cc(C(=O)NC(C(N)=O)C(C)(C)C)ncc1C1CC1)C(F)(F)F | ir: 4 5 9 7 5 5 8 7 10 6 16 5 6 21 13 14 13 37 26 28 24 7 5 11 4 12 7 8 14 18 34 32 29 39 44 45 34 38 48 16 31 26 43 43 8 18 17 24 10 31 16 10 6 9 6 3 6 9 5 4 14 12 11 3 11 13 9 22 30 22 4 8 13 8 7 18 19 25 6 3 6 5 2 1 5 17 12 3 10 7 7 5 5 6 4 6 9 10 8 14 20 13 17 20 19 11 0 5 9 5 6 12 23 28 45 19 1 13 5 18 24 21 12 20 23 5 3 7 7 10 17 25 35 15 6 6 9 6 9 23 15 35 63 100 31 3 11 25 71 14 10 14 6 8 12 11 38 87 45 16 40 14 7 45 8 2 3 5 3 1 2 4 2 0 3 4 2 0 3 4 2 0 2 4 2 0 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 1 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 2 3 4 2 1 3 3 1 1 3 4 2 2 3 3 1 1 3 3 1 2 3 4 2 2 7 7 6 2 5 3 2 4 9 6 6 14 15 20 11 28 17 33 30 23 15 13 11 4 7 3 2 3 4 4 3 5 5 8 7 59 60 40 17 13 11 26 28 32 20 15 8 10 31 62 12 6 3 1 1 4 3 0 1 3 3 1 1 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 85 85 d 1H J 6 | 81 80 d 1H J 101 | 76 76 s 1H | 66 66 s 2H | 49 48 qq 1H J 53 81 | 44 43 ddq 1H J 15 29 101 | 30 29 pd 1H J 7 63 | 13 13 dq 3H J 35 83 | 11 11 d 9H J 15 | 10 8 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC1(C(C)(C)C)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1 | ir: 11 7 1 5 10 11 33 38 38 7 2 7 8 5 5 8 12 11 21 20 10 4 1 5 6 3 4 5 5 3 5 6 5 1 9 9 7 3 2 7 6 3 2 5 4 1 2 6 5 2 6 11 32 76 33 77 35 5 5 7 5 1 7 10 9 8 5 8 9 7 8 12 23 6 6 6 3 1 5 5 4 4 6 7 7 6 11 5 2 3 11 16 17 11 10 5 2 2 7 4 1 3 5 4 2 4 5 4 1 4 6 6 7 5 7 6 7 15 14 7 11 15 23 11 17 36 98 11 15 34 57 6 9 14 28 24 48 12 10 9 11 13 8 6 6 7 10 16 11 18 100 35 4 8 6 1 4 7 8 4 3 7 4 1 3 7 3 1 3 6 3 0 3 6 3 0 3 6 3 0 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 1 4 4 1 2 4 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 5 3 1 4 5 2 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 1 3 5 4 5 5 8 4 4 5 6 7 3 6 9 23 23 13 17 40 25 69 47 33 27 18 11 14 0 8 8 7 6 7 6 3 1 4 5 3 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1; 1HNMR: 75 74 m 2H | 73 72 m 2H | 58 57 ddt 1H J 73 108 161 | 52 52 dq 1H J 13 159 | 51 50 dq 1H J 14 108 | 49 48 m 1H | 36 35 ddd 1H J 29 57 124 | 34 34 ddd 1H J 29 57 123 | 25 24 ddt 1H J 15 73 156 | 23 22 ddt 1H J 14 73 156 | 22 21 ddd 1H J 28 56 134 | 19 18 ddd 1H J 28 56 134 | 15 14 d 3H J 71 | 10 9 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(-c2cc(C(=O)NC(C)(C)CF)nn2-c2cccnc2)nc1 | ir: 11 4 7 24 14 3 5 5 9 5 5 5 5 7 2 5 17 14 2 5 5 2 1 10 10 7 9 96 59 35 17 7 11 3 47 100 10 39 27 17 16 3 5 7 20 7 25 48 7 2 4 6 5 21 59 55 13 2 3 6 6 9 34 30 10 6 6 14 12 42 17 18 12 7 19 19 2 2 10 11 2 2 5 7 1 1 6 6 1 4 9 5 0 2 7 9 1 3 5 6 6 4 5 4 1 7 7 4 7 16 10 8 29 6 7 4 4 8 15 17 4 18 15 19 24 23 29 8 18 12 15 22 3 8 8 9 7 50 73 16 15 42 22 29 8 9 11 20 36 71 37 11 23 26 35 10 4 3 4 18 12 6 6 27 15 6 3 0 2 4 2 1 3 4 2 1 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 4 3 1 1 3 3 1 1 4 3 1 2 4 4 2 5 7 4 1 3 6 3 1 4 6 4 3 9 14 18 37 28 34 57 41 20 10 4 1 5 6 3 1 4 5 3 3 3 5 4 3 7 12 5 9 6 89 34 19 13 5 2 2 5 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1; 1HNMR: 95 94 d 1H J 19 | 90 90 t 1H J 16 | 85 85 ddd 1H J 14 21 36 | 82 81 dd 1H J 20 79 | 80 79 d 1H J 79 | 79 79 dt 1H J 20 71 | 78 77 s 1H | 76 75 dd 1H J 36 72 | 73 73 d 1H J 35 | 44 43 s 1H | 43 42 s 1H | 27 26 s 3H | 14 14 d 6H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCO[C@@H]1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1 | ir: 5 2 6 2 2 2 2 2 1 2 3 3 7 3 2 1 2 2 1 1 1 1 1 2 2 6 10 11 100 29 20 6 2 4 2 3 2 3 2 1 1 1 1 0 1 1 1 2 3 7 1 3 2 0 2 1 2 4 2 1 2 3 3 2 2 3 2 10 2 2 2 2 2 7 9 3 2 2 1 2 3 1 3 17 9 3 4 8 4 1 0 1 2 3 1 2 1 3 4 3 3 5 3 2 3 4 7 5 4 6 6 2 3 5 8 3 2 2 1 3 2 3 4 4 5 5 1 3 3 5 4 5 3 1 2 1 1 1 1 2 3 1 3 7 19 74 55 5 5 21 22 2 2 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 3 2 1 2 2 2 2 1 2 3 5 4 15 13 5 2 1 1 1 1 0 0 1 0 0 0 1 1 0 2 1 0 0 0 0 0 1 2 3 8 16 24 18 5 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 47 46 d 1H J 82 | 40 39 dddd 1H J 22 36 49 60 | 37 36 m 1H | 36 35 m 3H | 35 34 tdd 1H J 31 59 80 | 34 34 s 2H | 29 28 dd 1H J 22 117 | 27 26 m 4H | 25 24 dd 1H J 61 122 | 18 17 m 3H | 17 13 m 10H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cc1cc(CNCCN2CCN(c3ccccc3)CC2)nn1C(C)(C)C | ir: 5 2 3 2 3 5 2 4 1 1 2 2 1 3 6 1 1 2 3 3 2 1 1 2 1 2 1 2 4 2 7 6 3 1 1 1 2 6 2 3 5 15 8 5 22 10 5 10 5 7 4 3 7 4 2 10 4 4 5 4 15 36 9 11 13 2 7 11 11 10 31 18 9 17 9 6 4 3 2 2 2 11 38 57 17 4 2 1 2 2 1 1 2 4 4 2 2 7 9 10 7 17 12 3 4 4 2 7 12 27 29 23 7 8 8 4 8 3 4 6 8 3 4 3 5 5 9 10 16 4 4 7 8 4 2 3 4 3 2 2 3 0 4 6 11 7 3 1 2 1 1 2 9 7 2 1 3 4 1 1 2 7 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 2 3 2 1 2 2 3 2 2 2 2 9 5 12 14 12 10 45 26 28 6 3 2 0 1 1 1 0 1 2 1 0 1 1 2 0 20 100 19 10 1 1 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2H | 69 69 m 2H | 69 68 tt 1H J 13 77 | 63 62 p 1H J 9 | 40 40 dd 2H J 9 46 | 33 32 m 4H | 29 28 m 3H | 28 27 m 7H | 27 26 m 2H | 21 20 dh 1H J 62 126 | 17 17 s 8H | 10 9 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(-c2cc(CNCCN3CCN(c4ccccc4)CC3)nn2-c2ccccc2)cc1 | ir: 1 2 2 2 1 3 2 2 1 3 3 3 1 3 3 3 2 2 5 2 1 1 2 2 2 1 2 4 9 2 8 5 4 25 5 3 3 1 3 5 30 12 43 18 10 18 14 3 2 2 3 2 2 1 2 3 4 2 8 7 15 6 2 3 5 2 4 6 26 16 7 7 9 8 6 5 4 7 5 16 2 2 2 3 22 4 2 1 2 2 1 1 2 2 1 2 3 4 1 5 7 6 4 3 7 2 2 2 3 9 22 11 5 3 3 4 4 4 1 2 2 2 2 2 3 3 11 3 4 17 9 9 11 4 6 12 68 6 2 4 3 5 8 3 14 37 5 2 2 2 2 6 27 9 9 2 1 2 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 3 3 0 5 11 12 100 31 23 12 8 3 1 2 2 1 1 2 2 1 1 2 2 2 4 34 19 8 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 m 2H | 76 75 m 2H | 74 73 m 4H | 73 72 m 2H | 72 71 m 2H | 69 69 m 3H | 69 68 tt 1H J 13 77 | 41 40 m 2H | 33 32 m 4H | 29 28 m 3H | 28 27 m 4H | 27 26 t 2H J 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1nc2cc3c(cc2o1)CCNCC3 | ir: 3 3 3 3 10 6 4 28 3 21 9 7 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 4 4 4 3 4 3 4 6 8 4 4 4 5 5 4 5 7 9 32 20 6 11 46 15 5 6 7 9 5 3 4 3 4 5 11 37 7 4 11 9 4 9 56 5 3 2 5 5 2 1 6 13 2 100 0 0 5 5 2 2 5 4 4 6 8 15 7 7 9 18 4 5 38 7 1 3 4 4 2 4 5 6 11 23 40 25 27 17 26 9 5 4 6 4 4 5 4 4 4 4 4 7 51 26 20 5 5 6 5 3 3 4 5 13 4 4 4 4 4 7 5 4 5 8 8 15 5 4 3 3 3 3 3 2 3 4 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 4 4 5 4 4 5 3 3 3 4 4 7 6 4 9 55 11 8 4 4 4 4 3 3 3 5 3 2 4 5 3 3 10 63 49 97 61 23 7 6 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 83 82 s 1H | 75 74 t 1H J 8 | 72 72 t 1H J 8 | 30 29 tt 4H J 46 59 | 29 28 m 4H | 23 22 p 1H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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