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COC(=O)CN1C(=O)C(C)(C)c2cc(N)ccc21 | ir: 20 9 11 16 18 20 20 22 5 3 4 1 2 2 3 2 2 3 3 1 1 3 5 7 8 4 2 2 3 3 1 2 3 4 26 4 4 7 9 7 4 3 2 2 1 2 2 1 4 3 2 1 2 4 25 24 7 1 1 2 2 8 8 1 3 5 11 23 14 2 1 1 1 2 1 1 4 1 1 6 26 17 2 1 1 2 2 7 6 3 5 3 4 6 6 3 6 4 2 3 3 4 1 1 1 5 14 5 1 1 1 2 8 3 3 2 6 11 23 13 11 9 12 3 1 1 4 6 11 2 3 2 1 4 2 1 1 1 1 1 1 1 3 9 18 4 2 1 3 9 2 8 5 44 4 22 45 38 6 1 1 3 0 47 7 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 3 8 2 2 1 3 2 3 5 6 15 9 10 8 9 5 3 1 2 1 1 1 1 1 1 1 1 1 1 2 1 36 27 4 1 1 1 1 1 1 2 3 9 93 100 4 4 3 0 1 2 2 0 0 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 3 4 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 70 70 d 1H J 82 | 69 69 d 1H J 21 | 68 67 dd 1H J 22 82 | 58 58 s 2H | 48 48 s 2H | 37 37 s 3H | 16 15 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1COCCN1c1nc(Cl)nc2c1CS(=O)(=O)C2(C)C | ir: 5 3 3 5 2 1 8 29 4 4 4 1 1 4 4 3 8 14 8 5 1 3 2 3 6 8 7 2 1 1 2 5 9 10 2 4 3 12 52 53 7 4 2 3 4 2 3 0 6 2 2 1 1 10 2 2 1 4 2 1 1 1 2 13 9 5 8 45 11 4 12 5 7 3 1 5 6 7 1 1 2 1 6 7 14 15 10 14 18 8 10 5 9 20 65 7 12 15 6 7 9 39 20 4 4 6 1 2 1 2 13 6 2 2 3 3 6 3 5 4 3 2 3 9 33 38 10 5 8 9 5 2 2 3 4 1 1 1 1 1 3 100 0 1 1 1 1 2 6 38 11 35 3 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 2 3 1 1 3 6 5 2 1 2 1 3 3 1 58 13 2 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 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 49 49 s 2H | 39 37 m 8H | 18 18 d 5H J 10 | 13 13 d 2H J 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOCCOCCOCCBr | ir: 1 2 1 2 2 1 1 1 2 3 3 3 3 14 9 4 2 4 3 2 1 2 3 2 3 2 3 9 3 1 1 1 1 0 1 0 1 1 1 1 1 0 0 1 1 1 1 1 2 2 2 7 3 5 4 2 3 4 6 7 9 13 33 7 17 28 15 21 27 30 30 100 12 8 7 5 3 2 1 2 1 1 1 4 1 1 1 2 1 1 1 2 3 2 5 1 3 3 1 1 0 1 2 3 2 17 3 2 1 1 0 2 1 6 7 7 5 4 4 3 4 3 4 3 2 2 1 1 1 1 1 1 2 2 0 7 6 19 25 5 4 2 3 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 0 1 1 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 1 1 0 0 1 1 0 1 0 1 1 0 0 1 0 1 0 1 0 0 1 1 0 0 0 0 0 1 1 0 1 0 0 1 0 1 1 0 0 0 1 0 1 0 1 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 6 5 9 7 3 4 2 18 4 3 14 37 9 7 4 3 4 4 4 5 11 5 2 1 1 1 1 1 0 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 57 ddt 1H J 57 116 173 | 53 52 ddt 1H J 15 27 117 | 52 51 ddt 1H J 13 24 168 | 40 40 dt 2H J 14 57 | 38 38 t 2H J 34 | 37 37 dd 2H J 38 46 | 37 36 m 6H | 35 35 t 2H J 34 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nccc(Oc3ccc(NCCCOc4ccccc4)c(C)c3C)c2cc1OC | ir: 3 4 5 6 6 11 28 14 9 12 5 8 7 10 6 3 4 10 16 7 8 8 21 9 4 7 4 6 2 7 9 4 3 2 3 4 2 5 7 29 36 46 16 12 2 4 5 3 2 4 13 2 4 18 11 5 9 0 3 3 7 4 4 5 6 10 4 33 68 18 13 15 22 27 17 3 3 3 5 9 6 4 3 3 2 2 2 2 2 2 2 2 3 3 2 3 5 13 8 3 2 2 3 2 3 2 5 3 3 5 2 9 21 10 6 6 8 12 6 5 5 3 8 3 7 4 10 8 7 5 6 8 3 2 13 15 13 16 6 5 6 7 10 6 14 17 34 14 8 28 28 19 12 4 7 12 27 12 7 59 6 6 5 2 3 2 5 4 2 2 2 1 2 2 2 1 2 2 2 2 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 2 2 2 2 1 2 1 1 2 2 2 2 2 2 3 3 2 2 3 2 3 2 3 3 4 2 2 10 13 22 50 70 59 28 13 5 4 2 3 2 2 2 2 2 2 2 3 3 2 3 4 5 8 8 21 23 100 24 15 5 5 3 4 2 2 3 2 2 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 d 1H J 49 | 77 76 s 1H | 74 74 s 1H | 73 72 m 2H | 70 70 tt 1H J 14 75 | 70 69 d 1H J 49 | 69 68 m 2H | 68 68 d 1H J 86 | 64 64 d 1H J 86 | 49 48 t 1H J 46 | 41 41 t 2H J 57 | 39 39 s 2H | 39 38 s 2H | 34 33 td 2H J 46 58 | 22 21 d 6H J 113 | 21 20 p 2H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C=O)c(F)c(C(OC)OC)c1 | ir: 2 4 3 4 0 3 6 7 3 4 5 2 3 4 3 2 1 4 4 3 7 3 4 4 3 5 14 4 3 4 3 2 2 5 5 2 3 13 4 2 2 4 4 1 5 3 2 0 2 3 2 1 2 3 3 4 11 10 6 1 13 3 16 2 15 8 11 42 42 18 17 19 13 3 5 3 3 3 3 6 33 27 8 2 4 3 1 1 2 2 3 1 3 2 1 2 2 4 11 43 18 6 1 2 5 5 4 16 11 11 2 13 43 12 9 10 9 8 10 8 11 15 4 4 4 3 3 6 3 2 3 3 3 3 7 59 66 8 4 4 3 2 1 2 7 3 2 2 2 1 1 2 4 30 7 4 3 7 22 100 4 3 16 5 2 0 2 4 2 0 2 3 2 0 2 4 2 1 2 3 2 0 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 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 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 3 2 1 2 5 7 1 2 3 2 1 2 2 2 2 3 4 4 6 9 2 4 41 20 23 6 6 4 6 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 73 73 t 1H J 23 | 72 72 ddd 1H J 7 22 31 | 54 54 ddq 1H J 13 21 34 | 38 38 s 3H | 34 34 d 7H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc2c(c1)C(=O)C(Br)=C2c1ccc(Cl)cc1 | ir: 3 22 5 5 6 3 4 5 7 18 15 7 10 5 6 5 5 5 4 4 3 10 7 3 3 2 2 7 15 3 4 7 7 10 26 4 5 2 3 14 15 53 50 16 5 5 7 8 12 24 12 10 7 7 14 25 43 82 8 0 3 4 5 4 4 11 20 40 20 12 9 4 4 3 5 3 3 1 3 3 2 7 5 3 2 9 20 5 7 5 2 2 7 19 7 15 4 6 11 3 3 6 13 4 2 2 3 3 3 3 4 3 1 2 3 2 3 5 11 5 7 15 14 14 18 38 14 6 4 15 42 8 2 4 5 3 2 2 3 2 3 23 80 21 92 24 9 8 16 16 12 24 28 9 8 7 2 3 2 1 2 2 4 11 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 4 4 2 1 3 6 8 3 7 7 4 5 4 7 15 9 88 100 56 6 9 14 10 4 5 3 2 2 3 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 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 2 1; 1HNMR: 79 79 d 1H J 27 | 78 78 d 1H J 90 | 78 77 m 2H | 75 75 m 2H | 74 74 dd 1H J 27 90 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OCc1ccccc1 | ir: 30 17 11 15 12 6 5 8 14 9 5 6 19 7 9 8 13 6 8 11 6 6 5 3 3 3 3 3 6 6 6 10 29 18 40 21 14 16 20 31 27 11 11 27 17 21 19 21 38 32 16 6 14 47 46 27 16 14 6 4 2 4 14 11 16 9 13 37 59 19 43 3 12 21 26 7 4 6 20 53 100 31 11 7 3 2 2 1 17 37 4 6 6 5 8 11 12 11 9 10 13 5 30 45 27 12 3 3 3 3 1 2 2 1 0 2 2 5 1 14 8 10 5 10 6 4 5 7 5 24 39 24 15 4 11 19 18 2 2 3 5 5 5 21 77 76 68 18 15 53 51 9 11 6 4 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 1 1 1 1 1 1 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 10 7 4 2 2 3 2 1 4 4 3 6 16 27 30 22 25 41 27 13 6 4 3 3 4 2 2 2 3 3 3 2 2 2 1 2 2 3 2 6 10 31 26 43 30 13 6 4 1 1 3 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 d 5H J 42 | 73 73 ddd 1H J 37 49 83 | 55 54 s 1H | 50 50 s 2H | 41 41 d 2H J 84 | 14 14 s 6H | 14 13 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cc2c(cc1F)NC(=O)C1(CC1)O2 | ir: 5 5 5 5 6 11 6 5 6 6 6 6 5 5 7 9 14 26 7 10 18 6 10 13 8 6 7 8 6 8 39 23 19 12 12 19 11 11 14 12 27 11 6 25 10 5 5 5 6 10 12 10 5 5 5 5 5 5 5 5 5 5 5 5 6 7 8 7 23 10 8 6 5 4 5 5 5 4 6 5 5 5 5 5 6 6 6 10 15 6 5 5 4 5 7 12 28 27 7 7 14 27 8 4 5 5 4 5 5 5 4 5 5 5 6 7 5 5 5 5 5 9 11 7 4 5 6 5 4 5 6 5 5 7 14 10 6 7 6 5 6 6 6 4 5 6 6 4 5 9 8 9 10 19 65 48 12 6 5 4 7 14 84 100 8 0 4 8 5 2 5 7 5 3 5 6 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 5 4 4 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 6 20 7 8 5 0 22 98 25 9 12 17 9 8 5 4 5 6 5 4 6 6 5 5 6 6 7 7 8 11 14 22 42 28 11 5 5 5 6 5 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5; 1HNMR: 99 98 s 1H | 75 75 d 1H J 122 | 73 73 d 1H J 43 | 24 23 m 2H | 22 21 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(C(F)(F)F)c2c(c1)[nH]c(=O)n2-c1cccc(Cl)c1 | ir: 4 7 6 8 12 9 6 9 7 4 3 2 2 11 8 4 1 2 2 1 1 2 2 2 2 1 1 1 1 3 2 2 1 1 2 3 1 1 2 2 2 7 2 5 1 1 3 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 19 6 2 1 1 1 5 1 1 1 1 2 1 1 5 3 1 1 1 1 1 1 6 1 1 1 1 1 1 2 1 1 2 11 3 1 1 3 1 1 0 1 2 3 0 1 1 1 3 1 1 1 1 4 1 1 1 8 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 4 2 5 12 23 31 4 2 14 21 0 1 6 100 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 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 2 1 1 2 5 25 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 6 3 1 3 4 7 5 2 1 1 0 30 13 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 t 1H J 22 | 74 73 m 2H | 71 71 ddd 1H J 14 22 79 | 70 70 d 1H J 22 | 66 66 dq 1H J 9 19 | 53 53 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CC(=O)O)c3c2)c1=O | ir: 2 4 1 3 2 2 5 8 13 7 3 5 2 2 4 6 6 6 8 25 15 28 18 5 11 4 2 3 2 1 1 1 1 1 2 1 6 3 1 1 1 1 1 1 2 2 2 3 1 2 6 6 3 4 5 2 1 1 1 2 1 1 1 0 2 5 11 100 7 0 2 2 2 4 2 3 1 11 14 19 7 5 4 3 2 3 4 2 1 1 1 1 1 1 1 2 2 2 42 30 8 4 4 5 38 3 1 2 6 1 2 1 1 3 5 3 29 5 2 2 4 4 2 2 5 3 1 2 3 3 5 2 5 3 1 4 5 1 2 2 3 16 10 9 27 15 4 2 2 4 2 1 1 4 9 2 51 2 1 2 3 6 9 20 0 3 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 3 7 3 8 15 20 12 5 1 1 2 1 1 11 19 2 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 87 d 1H J 22 | 78 78 d 1H J 78 | 77 77 dd 1H J 21 78 | 63 62 q 1H J 14 | 37 37 s 2H | 34 33 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(ON)C(=O)NNS(=O)(=O)c1ccc(O)c(O)c1 | ir: 11 6 3 8 13 16 0 8 12 10 22 17 15 8 13 16 15 2 3 7 20 26 17 14 8 6 9 8 16 9 3 12 7 8 4 8 8 7 16 42 24 5 4 10 9 2 3 9 16 11 6 10 7 1 22 58 22 7 6 17 8 1 7 11 31 1 8 28 16 6 5 8 3 3 7 10 5 12 30 26 22 11 15 24 100 24 59 37 5 14 9 6 3 4 28 8 1 3 9 7 7 11 7 5 2 16 8 5 0 5 8 8 12 23 9 72 15 8 14 11 2 9 12 7 20 26 45 31 19 12 11 12 7 7 13 5 2 6 6 3 2 5 6 17 8 6 40 6 4 12 19 8 3 8 6 2 3 6 5 1 3 8 4 0 3 7 4 0 3 7 3 0 4 7 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 6 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 5 1 2 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 5 6 3 1 4 5 2 2 5 5 2 2 5 5 2 2 6 5 2 3 6 5 3 3 6 5 2 4 6 5 2 4 6 5 2 4 6 5 3 6 8 13 3 8 33 7 3 7 8 6 3 14 62 92 12 10 8 9 11 10 20 35 46 25 40 29 57 99 14 7 14 19 9 2 3 6 5 2 2 6 5 1 3 7 5 2 4 7 5 2 3 6 4 1 3 6 4 1 4 7 3 1 4 6 3 1 4 6 3 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 4 1 3 6 4 1 3 6 3 1; 1HNMR: 94 93 s 1H | 81 81 d 1H J 81 | 74 73 m 2H | 71 71 d 1H J 21 | 70 69 d 1H J 100 | 67 67 s 1H | 60 60 s 2H | 14 14 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2nc(C)c(COc3ccc4c(c3)CCC(=O)C4CC(=O)O)s2)cc1 | ir: 5 13 12 6 8 9 18 6 7 14 8 18 15 10 29 8 5 17 3 2 4 3 4 3 0 3 6 1 1 1 3 4 10 3 4 1 5 5 2 1 3 6 3 2 3 2 8 10 7 6 10 7 11 32 40 37 15 17 5 8 6 6 9 15 16 30 25 15 38 56 32 25 10 3 3 3 11 5 3 2 2 2 5 5 14 13 12 7 12 4 9 17 26 19 29 3 8 15 5 11 4 2 2 6 4 5 3 4 5 2 6 6 3 16 21 29 4 13 14 4 20 25 33 28 18 12 59 34 25 18 9 13 4 3 4 2 13 6 2 2 4 2 7 23 17 16 6 6 7 6 38 20 9 10 16 3 2 1 1 2 1 1 3 4 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 1 2 2 2 1 4 6 9 5 10 11 8 16 18 14 5 13 18 18 14 23 42 45 100 49 21 9 3 4 5 4 34 13 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 m 2H | 73 72 m 3H | 69 68 dd 1H J 22 88 | 67 66 m 1H | 54 53 s 2H | 42 42 t 1H J 80 | 32 31 dd 1H J 81 167 | 30 28 m 5H | 28 27 m 1H | 24 24 s 2H | 24 23 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN1CCc2c(cc3ccccc3c2N)C1 | ir: 24 13 15 6 9 4 9 8 8 6 6 5 7 6 7 4 2 12 4 3 22 18 15 5 9 39 31 4 6 12 12 5 6 5 6 3 5 12 2 3 3 3 66 19 5 5 3 7 8 2 5 8 3 2 2 2 5 2 2 2 7 2 2 4 10 4 9 0 22 30 32 52 5 1 6 8 7 2 2 6 31 6 17 18 31 21 4 2 2 1 2 3 1 1 2 3 9 4 14 14 17 13 3 4 3 3 23 4 1 2 4 4 14 10 2 2 1 2 1 3 5 4 5 2 2 1 1 4 3 5 4 29 2 2 3 4 11 21 23 8 7 9 5 1 2 19 3 2 3 24 3 60 18 6 58 4 6 32 5 17 89 6 4 1 2 1 1 18 1 2 1 0 1 2 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 3 5 3 3 2 2 2 13 3 4 9 15 7 18 100 14 9 7 9 7 5 5 4 3 1 2 3 1 1 1 2 1 34 95 1 1 2 1 1 1 2 2 4 4 35 91 8 3 3 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 m 1H | 78 77 ddd 1H J 12 22 75 | 76 75 m 2H | 72 72 dd 1H J 11 21 | 61 61 s 2H | 58 57 ddt 1H J 55 112 170 | 52 52 ddt 1H J 12 24 170 | 51 51 m 1H | 38 38 d 2H J 10 | 34 33 dt 2H J 15 55 | 29 28 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(c(CN3CCNCC3)c1OC)O/C(=C\c1n[nH]c3ccccc13)C2=O | ir: 1 2 1 2 1 1 1 1 1 2 4 3 5 3 2 1 0 2 2 1 3 8 3 2 2 1 1 1 2 3 30 3 2 3 4 4 15 2 25 9 4 5 5 12 9 4 2 1 1 1 3 0 7 1 2 5 29 6 3 10 3 4 1 1 1 4 18 6 5 5 3 4 5 4 2 3 2 1 1 0 3 4 6 4 1 2 2 2 1 1 0 1 1 1 2 11 3 2 23 3 2 6 1 2 2 1 0 1 4 36 17 4 2 4 4 2 5 4 7 1 1 2 2 2 4 3 28 16 3 6 14 6 27 7 10 4 16 2 14 2 1 1 2 1 2 2 1 2 3 3 1 0 1 2 2 54 2 1 1 0 2 2 8 2 1 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 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 12 11 10 30 8 7 3 4 3 2 1 1 1 1 1 1 2 1 3 3 7 7 100 19 4 3 3 1 3 5 14 4 5 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 15 85 | 77 76 dd 1H J 14 87 | 75 74 ddd 1H J 13 73 88 | 74 73 m 1H | 74 73 s 2H | 70 69 s 1H | 40 40 s 2H | 39 38 d 5H J 148 | 28 27 m 9H | 27 26 p 1H J 31 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2c1c1c(O)cccc1n2CC1CCCC1 | ir: 17 4 1 7 5 7 3 5 21 16 6 2 3 3 3 4 6 5 17 9 12 11 22 17 27 27 26 33 20 15 12 9 6 14 13 5 3 3 3 4 3 5 9 7 5 9 20 72 35 17 8 8 3 4 2 3 1 4 1 2 3 2 1 2 1 2 3 3 6 2 4 9 2 2 1 4 3 3 2 5 9 13 16 5 2 3 3 3 3 2 10 17 11 9 24 41 17 4 12 19 29 26 14 26 6 4 4 11 10 9 11 6 12 13 8 5 6 6 3 3 6 2 5 46 3 4 3 2 2 3 6 27 4 2 4 3 2 2 4 54 10 21 3 6 12 25 0 15 4 17 2 2 2 1 1 1 3 15 20 7 4 2 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 1 1 1 3 6 6 1 2 2 6 4 3 6 13 2 21 100 31 19 54 21 9 3 4 3 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 94 93 s 1H | 79 78 dd 1H J 11 73 | 77 76 dd 1H J 12 67 | 73 72 dd 1H J 67 74 | 72 71 dd 1H J 64 79 | 71 71 dd 1H J 12 63 | 67 67 dd 1H J 13 79 | 40 40 d 2H J 40 | 39 39 s 3H | 19 19 p 1H J 43 | 18 17 m 2H | 17 16 m 2H | 16 14 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNCC2=O)s1 | ir: 8 6 3 6 3 8 3 4 6 19 12 21 5 4 11 5 6 8 9 15 10 3 2 5 11 8 5 5 8 6 7 4 3 5 8 4 3 4 9 18 4 1 1 3 7 2 5 74 11 9 6 1 9 29 38 18 13 48 82 49 62 24 32 9 26 1 17 32 10 15 9 33 6 17 11 4 2 0 2 5 7 19 95 31 39 65 35 11 63 32 2 13 40 9 17 17 18 8 14 86 24 17 1 4 6 2 2 5 6 12 27 100 16 11 5 15 12 14 15 10 12 5 12 6 3 20 14 23 12 7 19 19 3 4 10 8 19 6 0 3 2 0 1 5 8 17 7 6 4 42 30 7 8 5 12 5 4 7 22 2 3 3 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 2 2 1 2 2 2 4 3 4 5 1 4 3 3 11 19 15 8 100 26 22 16 8 4 2 3 2 2 2 2 1 1 1 2 1 3 16 35 95 12 2 2 2 1 0 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 74 73 d 1H J 75 | 73 72 ddq 1H J 9 29 121 | 71 70 d 1H J 75 | 70 70 ddd 1H J 30 83 101 | 69 68 dd 1H J 46 83 | 40 39 m 2H | 38 38 dd 1H J 37 98 | 38 36 m 7H | 36 35 m 2H | 31 30 m 2H | 26 26 m 1H | 13 12 d 2H J 88 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1cccc(-c2cncc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1 | ir: 6 4 3 1 1 19 8 6 5 9 13 13 13 47 29 6 11 27 8 13 9 9 5 18 21 11 25 10 13 22 24 11 50 39 44 21 10 16 15 7 5 5 3 2 1 7 12 4 9 15 3 3 5 3 7 48 63 7 4 1 8 16 4 0 23 19 8 20 8 11 13 4 5 15 5 2 15 6 60 22 3 4 20 12 32 21 43 13 8 8 2 2 25 3 23 4 4 15 21 25 5 2 4 14 7 20 10 4 3 2 2 1 5 8 13 2 7 4 2 12 5 3 1 9 45 14 2 4 2 4 3 27 30 3 4 1 4 3 3 2 4 14 4 6 12 40 24 39 10 15 46 100 11 16 7 6 6 54 4 8 4 1 10 33 9 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 1 0 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 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 2 3 0 2 3 2 1 2 2 1 4 2 3 4 3 11 22 18 61 26 27 3 4 3 3 2 4 2 3 1 1 2 2 4 1 2 4 3 5 9 22 35 31 86 53 54 17 6 3 2 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 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 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 s 1H | 89 89 s 1H | 88 88 d 1H J 16 | 82 82 t 1H J 21 | 79 78 d 1H J 16 | 78 77 ddd 1H J 11 21 84 | 77 77 m 3H | 75 75 m 2H | 75 74 m 1H | 37 36 dd 4H J 54 61 | 30 30 dd 4H J 54 62 | 22 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCCCCCC(=O)NCCCCCC(=O)O | ir: 1 0 0 1 2 1 1 2 1 3 5 2 3 5 2 5 3 4 2 15 67 66 32 15 10 9 13 13 7 14 5 7 7 4 3 6 8 2 3 3 3 4 2 1 3 1 2 1 2 1 1 1 1 3 1 1 1 1 1 1 1 0 1 1 1 0 1 1 2 3 3 3 2 2 2 4 8 20 42 19 3 2 2 2 1 5 6 2 1 0 1 1 1 1 1 2 1 2 2 2 1 0 1 2 2 2 20 7 5 2 2 2 2 3 3 2 4 9 3 9 11 7 2 7 5 2 1 2 1 3 3 2 2 2 1 2 2 2 2 2 3 16 14 27 32 100 92 28 16 3 3 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 1 0 0 0 0 0 0 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 1 0 0 1 1 1 1 1 5 2 2 1 2 2 2 2 3 11 12 3 2 2 1 1 1 1 0 0 0 1 8 23 4 1 1 0 1 1 2 2 4 13 18 11 21 35 9 17 9 5 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 62 62 t 1H J 52 | 59 58 t 1H J 49 | 32 31 q 2H J 55 | 31 31 m 2H | 23 22 t 2H J 89 | 22 21 t 2H J 83 | 20 20 s 2H | 16 14 m 9H | 14 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1 | ir: 7 9 7 12 5 4 4 4 3 3 4 3 5 16 6 3 4 4 4 3 3 3 3 7 10 23 10 4 3 3 3 4 3 4 9 4 10 4 4 3 3 4 5 11 8 4 3 2 3 10 4 3 4 3 9 16 13 0 4 4 4 3 3 3 14 5 9 11 5 8 5 5 4 4 5 7 4 6 13 14 11 28 32 52 35 21 56 63 23 11 8 12 5 6 4 5 3 3 4 7 16 7 6 4 3 4 7 4 10 4 2 4 5 5 4 7 20 11 25 43 10 8 5 4 6 4 5 5 7 3 3 3 4 3 3 6 10 12 4 6 9 4 6 34 5 3 5 21 7 3 11 5 3 7 9 8 3 3 4 3 3 3 4 4 7 3 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 3 3 3 2 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 4 3 3 3 3 5 3 3 4 15 22 53 16 8 5 4 4 4 5 6 3 3 3 3 3 3 5 4 7 16 76 21 9 8 5 71 100 15 22 12 12 7 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 80 79 m 4H | 77 77 d 1H J 86 | 77 76 m 3H | 74 73 m 2H | 72 71 ddd 1H J 18 72 102 | 62 62 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N(Cc2ccccc2)c2ccccc2C1(O)c1ccccc1 | ir: 2 1 1 1 2 3 3 1 0 0 0 1 0 1 0 1 1 1 0 0 0 1 0 0 0 0 1 0 2 2 3 3 1 4 3 3 4 2 3 7 5 20 20 3 1 2 2 0 0 1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 1 0 1 0 2 4 3 1 1 1 1 2 1 2 2 3 3 7 5 1 1 0 1 1 1 3 2 2 2 3 2 1 1 3 3 2 1 1 0 0 1 0 0 0 3 1 1 1 5 5 1 0 1 1 1 1 1 1 2 1 1 1 0 0 0 0 0 1 2 1 2 10 2 3 6 1 1 3 6 6 10 2 0 1 2 1 44 2 1 1 1 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 2 2 1 5 5 10 36 32 8 4 1 5 9 7 100 7 5 2 3 1 2 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 1H | 74 72 m 13H | 53 53 m 0H | 53 53 s 1H | 53 52 m 0H | 53 53 s 0H | 41 41 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)/C=C/C=C/c1ccccc1 | ir: 12 7 8 12 6 7 11 7 6 8 14 21 27 15 10 6 5 5 5 4 3 4 5 4 4 4 4 14 44 0 65 64 17 8 6 6 10 14 23 11 44 48 12 6 4 6 4 2 4 6 4 3 4 6 12 6 6 5 4 4 6 6 6 10 5 6 5 6 15 20 7 4 4 7 39 41 7 10 7 5 6 8 39 38 13 15 6 6 5 5 5 15 5 6 3 5 7 7 6 5 9 8 4 5 9 23 6 6 11 14 5 4 6 4 4 5 6 7 5 16 26 14 24 9 17 100 10 21 12 20 16 16 23 10 7 18 29 6 6 6 6 5 17 19 8 5 43 23 4 6 5 6 6 7 15 6 4 3 4 5 31 4 4 5 4 3 4 5 4 7 4 5 4 3 4 5 4 3 5 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 3 3 4 4 3 3 5 4 3 3 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 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 5 4 4 4 4 4 4 4 4 4 4 5 5 5 4 6 6 8 5 5 5 4 4 5 6 5 7 11 9 29 51 89 48 77 29 18 8 6 6 6 5 4 5 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 4 3 3 4 4 3 4 4 4 3 4 5 4 3 4 4 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 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5; 1HNMR: 74 74 m 2H | 73 72 m 5H | 70 69 ddd 1H J 7 88 158 | 68 68 m 1H | 60 59 dd 1H J 8 153 | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ncc(C#N)c1N | ir: 2 3 7 16 20 3 7 3 8 4 3 2 5 3 4 4 2 1 1 1 1 1 4 1 1 1 2 1 2 1 1 1 1 2 2 3 6 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 2 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 3 1 0 1 2 1 1 1 1 1 2 3 2 0 1 1 1 1 1 1 4 0 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 2 3 1 1 1 0 1 1 1 0 7 1 1 1 1 3 1 1 1 2 3 9 9 46 6 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 16 1 1 1 1 1 1 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 0 2 1 1 0 1 1 2 1 1 1 1 0 2 1 1 1 1 2 2 0 1 1 1 0 1 1 0 0 2 12 41 1 1 1 1 1 1 1 1 1 1 12 100 4 2 4 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 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 82 82 s 1H | 38 38 s 3H | 37 37 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(C)cc(-c2cnc(OC)c(OC)c2)cc1C | ir: 2 3 3 2 13 10 7 9 0 25 14 8 4 7 5 6 4 10 4 5 3 6 7 4 4 6 4 3 5 3 3 1 2 3 3 3 11 21 23 21 6 4 3 6 2 0 13 1 1 1 1 1 1 2 1 1 3 2 3 2 3 2 5 23 16 23 5 12 13 9 6 6 14 7 9 12 4 4 2 3 2 2 7 2 1 1 2 1 1 3 11 15 17 14 11 9 21 2 2 2 2 4 1 1 2 4 4 6 9 4 20 33 10 6 5 4 8 13 10 31 16 3 4 6 2 6 5 6 14 7 31 7 12 27 51 17 24 8 6 2 3 2 2 3 8 10 39 15 8 13 3 3 3 4 34 12 19 3 9 2 2 2 4 3 6 12 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 1 2 1 1 1 2 2 3 3 3 5 15 31 18 15 100 29 24 7 1 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; 1HNMR: 81 81 d 1H J 18 | 76 76 d 1H J 16 | 74 74 s 2H | 40 40 s 3H | 39 39 s 3H | 39 39 s 3H | 25 24 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(C)nn1C(C)C | ir: 7 3 1 2 1 3 9 9 35 6 14 6 1 3 21 17 5 2 3 1 1 2 1 1 2 1 7 2 39 17 4 1 9 2 1 0 0 3 7 1 0 1 1 0 0 1 0 0 1 8 1 1 1 1 1 0 1 5 1 0 2 6 1 2 2 1 3 7 2 2 2 4 4 18 16 6 12 3 2 2 2 13 17 2 3 2 1 1 1 1 0 1 1 3 2 6 13 3 1 1 3 5 0 1 3 2 7 10 15 2 2 17 6 9 6 6 16 21 7 5 5 5 2 3 10 11 2 2 3 7 4 10 23 9 3 3 22 37 5 2 1 2 22 25 10 5 33 100 16 3 2 0 0 1 0 0 0 0 0 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 4 3 6 4 3 1 2 1 2 2 5 12 6 7 6 26 19 5 8 11 37 18 3 3 14 5 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 66 66 s 1H | 49 48 hept 1H J 48 | 44 43 q 2H J 64 | 23 23 s 3H | 15 14 d 6H J 46 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)oc1ccc(C)cc12 | ir: 1 4 10 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 14 7 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 2 7 28 54 24 2 2 1 1 3 5 2 2 5 4 2 10 6 2 1 17 35 20 6 1 1 1 2 2 1 1 1 3 3 12 13 2 22 26 3 4 4 2 2 1 1 3 3 18 14 8 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 2 2 2 1 2 6 14 14 3 4 2 1 1 1 1 1 1 1 1 2 5 5 22 23 1 0 2 2 0 0 5 4 8 6 1 1 2 2 1 1 2 5 0 6 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 2 2 1 1 1 2 1 2 2 4 6 5 11 11 41 100 55 11 5 3 4 1 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 d 1H J 79 | 77 77 d 1H J 20 | 73 73 d 1H J 82 | 72 71 m 1H | 71 71 m 2H | 24 24 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCCC(NC(=S)Nc2cncnc2NCc2ccc(F)cc2)CC1 | ir: 3 15 10 9 19 15 10 6 11 14 3 13 18 11 2 13 6 4 3 4 1 3 2 2 3 2 8 6 3 4 10 5 13 35 25 72 19 14 16 9 8 7 16 9 16 5 4 2 6 7 9 9 3 24 10 13 21 9 5 0 1 2 1 3 3 3 4 2 2 2 2 3 4 7 2 3 1 1 2 2 2 1 0 0 1 4 3 1 3 2 1 1 1 2 4 3 10 17 11 2 4 6 5 2 4 13 2 5 7 7 3 10 25 12 9 7 3 3 3 11 8 10 18 7 9 5 6 4 4 10 3 4 3 11 5 5 6 9 12 39 10 9 51 30 9 17 44 74 13 6 13 19 7 6 4 10 42 5 4 26 2 10 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 3 2 2 1 4 8 5 6 14 11 18 63 6 5 3 3 3 2 1 1 1 0 1 1 2 1 3 1 1 2 4 5 4 5 13 22 100 85 19 9 5 3 4 2 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0; 1HNMR: 97 96 s 1H | 85 85 d 1H J 18 | 84 83 d 1H J 16 | 76 75 m 3H | 74 73 d 1H J 77 | 72 71 m 2H | 48 47 dt 2H J 9 53 | 41 40 q 2H J 65 | 38 37 m 1H | 35 33 m 2H | 34 32 m 2H | 20 19 m 1H | 19 15 m 5H | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CCN(c2cc(NCc3ccc(OC)c(Cl)c3)c3cc(C#N)ccc3n2)CC1 | ir: 15 10 16 12 49 72 36 10 10 11 3 4 7 3 3 3 9 4 1 4 3 3 3 12 7 8 4 4 8 4 2 2 2 3 4 17 6 6 3 3 2 2 1 2 1 1 2 2 12 2 2 7 5 3 41 8 7 39 5 2 3 4 6 10 28 19 30 14 11 2 3 3 3 5 8 9 3 3 6 4 4 2 2 4 2 2 5 8 10 7 13 3 3 4 3 5 4 11 9 10 4 3 2 1 2 3 7 5 8 5 8 8 24 19 16 7 3 8 10 17 10 10 10 5 10 12 8 3 4 4 4 9 13 5 5 3 2 2 2 1 15 7 4 16 100 52 6 10 38 6 23 47 8 4 2 2 2 2 2 2 3 4 6 28 13 7 5 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 11 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 1 3 2 4 3 3 4 3 4 6 5 5 33 7 42 55 14 8 6 4 2 1 2 3 2 1 2 2 1 2 6 3 2 1 4 6 5 5 8 30 58 25 12 7 3 2 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 d 1H J 22 | 80 79 d 1H J 67 | 79 78 dd 1H J 21 67 | 74 73 dt 1H J 9 19 | 72 71 ddt 1H J 9 20 88 | 69 68 m 2H | 63 63 s 1H | 47 47 dt 2H J 8 53 | 42 41 q 2H J 63 | 39 39 s 2H | 38 37 ddd 2H J 61 89 141 | 35 34 ddd 2H J 61 89 141 | 28 27 p 1H J 61 | 23 22 ddt 2H J 61 90 124 | 21 20 ddt 2H J 61 90 125 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)C(CC1CCOCC1)c1ccc(S(C)(=O)=O)c(Cl)c1 | ir: 4 3 24 4 2 7 7 8 2 5 6 6 9 6 4 4 5 5 3 3 2 3 12 2 1 2 2 2 2 2 3 2 5 3 2 2 7 7 32 7 9 2 3 3 3 3 6 24 3 2 4 5 5 3 37 23 5 6 3 3 6 6 2 2 2 8 14 1 10 7 4 3 10 6 16 4 5 5 1 3 12 3 4 3 17 11 15 17 21 16 3 11 21 9 11 7 4 3 4 2 3 3 4 4 4 8 23 10 7 6 3 3 5 6 4 3 4 4 2 6 6 8 2 5 5 3 3 3 4 2 1 2 2 2 1 2 4 3 19 37 52 3 16 5 4 2 3 2 2 18 22 4 3 7 5 3 3 1 2 2 6 7 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 1 1 2 1 0 1 2 1 1 1 2 1 1 2 1 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 5 3 1 2 3 3 5 4 6 2 4 12 7 8 37 21 24 38 100 11 7 7 8 7 4 3 3 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 79 78 d 1H J 95 | 77 76 dd 1H J 7 22 | 74 73 m 1H | 65 64 ddd 1H J 18 112 165 | 60 60 dd 1H J 24 165 | 59 58 dd 1H J 23 111 | 38 38 tdd 1H J 9 22 80 | 37 36 ddd 2H J 30 57 110 | 35 34 ddd 2H J 31 58 111 | 33 32 s 2H | 20 19 ddd 1H J 75 88 139 | 19 17 m 4H | 16 15 dtd 2H J 31 61 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2nc(N)c(Br)cc2-c2ccc(C#N)cc2)cc1 | ir: 4 2 3 2 2 3 2 4 3 3 2 3 3 3 3 2 3 2 2 2 4 2 2 2 3 2 5 6 5 2 2 2 2 3 2 4 6 9 6 2 4 1 2 2 2 2 1 2 1 2 1 2 1 3 7 3 5 3 2 1 1 1 1 1 2 2 3 4 2 5 2 1 2 1 1 1 3 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 2 3 3 0 8 1 3 3 1 1 1 1 1 1 3 2 2 2 2 2 13 9 4 2 1 3 6 35 6 2 5 10 2 2 2 1 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 3 16 21 9 3 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 9 4 2 1 1 1 2 1 1 2 2 0 10 100 3 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 s 1H | 78 77 m 2H | 77 76 m 2H | 75 75 m 2H | 73 72 m 2H | 53 53 s 2H | 24 23 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1CCc2c(sc3cc(-c4cccs4)ccc3c2=O)C1 | ir: 0 3 3 2 1 6 6 2 1 2 3 1 0 3 6 1 0 3 3 2 0 2 3 1 1 2 2 0 0 5 7 4 5 5 3 1 4 12 25 78 100 29 7 11 32 36 3 4 7 2 2 3 2 4 3 6 7 2 1 1 2 2 1 1 3 7 24 42 8 8 4 3 3 2 1 1 2 3 13 2 4 3 1 1 1 1 1 1 2 1 1 1 3 20 1 9 8 3 4 6 2 2 0 1 3 5 0 2 16 33 28 10 8 4 1 2 3 5 12 8 11 8 5 4 9 6 5 10 15 13 14 32 8 7 4 4 2 3 7 2 1 1 1 2 2 17 18 4 12 4 3 5 6 7 14 30 4 3 2 1 1 1 2 7 4 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 2 2 1 1 3 7 9 3 3 3 1 2 8 6 15 16 18 29 66 40 23 77 70 7 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 d 1H J 74 | 80 79 d 1H J 21 | 79 78 dd 1H J 22 75 | 76 76 dd 1H J 17 50 | 75 75 dd 1H J 16 62 | 72 72 dd 1H J 50 61 | 27 26 dddt 1H J 11 59 86 143 | 26 25 ddt 1H J 11 59 145 | 25 24 dddt 1H J 10 59 86 142 | 23 23 ddt 1H J 11 59 145 | 20 19 ddtt 1H J 15 28 58 99 | 19 18 dddd 1H J 58 70 86 128 | 16 14 m 2H | 13 12 dqd 1H J 58 73 129 | 9 8 td 3H J 15 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CBr)N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1 | ir: 0 1 2 3 2 3 2 7 13 4 2 2 1 3 5 7 2 5 3 4 1 3 2 2 2 5 5 11 14 17 44 32 18 14 23 21 9 11 8 29 31 48 42 13 18 30 12 7 4 6 4 1 4 24 35 10 3 1 1 1 3 4 2 13 36 7 6 6 4 15 6 6 10 3 1 1 1 7 2 4 1 1 0 1 1 3 17 3 7 2 2 5 9 6 3 2 4 5 2 2 4 4 3 3 6 7 6 7 5 1 5 8 14 4 3 7 9 9 5 8 4 3 4 3 4 2 2 3 14 35 13 42 34 6 6 42 3 1 2 6 7 44 8 30 15 95 34 21 26 12 3 100 5 0 1 2 2 0 1 2 1 2 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 4 4 4 2 1 5 5 8 6 7 14 27 35 76 47 10 4 7 7 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 9 4 6 21 58 19 2 2 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 70 | 74 73 m 5H | 73 71 m 3H | 64 64 dt 1H J 10 55 | 57 56 dt 1H J 13 54 | 51 50 ddd 1H J 9 18 128 | 49 49 dt 1H J 10 128 | 45 45 m 1H | 39 38 m 2H | 20 19 h 1H J 60 | 6 6 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. |
CCCC(C)C=C(C(C)=O)C(=O)OCC | ir: 1 8 6 3 3 2 2 3 2 3 6 14 2 4 3 7 3 2 3 2 5 9 2 1 2 2 2 1 1 3 3 4 6 4 6 11 9 5 8 12 8 4 4 1 2 2 1 1 1 2 1 1 3 2 1 0 1 2 1 0 2 2 1 3 5 3 6 2 2 4 5 13 3 5 5 2 4 4 4 4 3 4 3 2 1 2 1 1 1 1 1 1 2 3 1 2 4 2 2 2 2 2 2 1 8 7 7 2 2 2 2 4 7 6 2 3 2 4 17 11 8 6 16 8 8 8 4 3 5 3 3 3 9 6 2 3 3 2 1 2 2 2 3 5 10 42 100 45 25 11 4 2 3 2 2 3 2 1 1 2 1 0 2 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 2 5 6 2 1 2 2 2 3 2 2 4 5 6 6 30 24 10 7 3 3 3 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 68 68 dp 1H J 10 73 | 43 43 q 2H J 71 | 24 23 m 1H | 24 23 s 2H | 15 13 m 2H | 13 12 m 5H | 11 11 dd 3H J 10 69 | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(CF)C(=O)COc1ccc(Cl)cc1 | ir: 1 4 3 2 0 2 2 2 2 6 5 5 3 3 4 3 4 12 6 4 3 2 5 1 3 7 3 4 7 2 8 4 11 3 3 1 2 5 10 2 1 0 1 1 2 3 2 1 1 2 3 5 10 24 22 19 7 12 3 3 1 2 1 2 12 11 7 20 26 14 2 1 1 1 1 1 2 2 2 10 2 2 1 1 4 5 4 5 1 3 3 1 1 1 1 3 5 8 3 2 2 2 3 1 2 2 2 3 3 2 1 1 1 1 0 1 3 1 2 4 12 6 11 11 10 6 6 2 7 10 9 8 5 2 3 1 1 1 2 2 4 9 33 24 6 12 21 33 12 4 5 4 15 2 1 1 1 1 1 1 2 3 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 0 1 1 1 1 2 2 2 1 2 2 2 1 1 1 2 3 4 30 11 16 100 18 34 30 5 5 9 5 2 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 73 73 m 2H | 70 69 m 2H | 49 48 s 2H | 45 44 s 1H | 44 43 s 1H | 12 12 d 6H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(N)n2)c1 | ir: 4 6 4 7 3 5 4 5 5 9 9 8 10 7 6 9 2 5 4 6 6 3 7 7 5 3 13 7 24 5 3 7 16 11 13 25 19 42 19 13 45 11 21 25 22 34 28 21 19 8 7 1 2 2 5 2 2 2 2 8 8 12 7 7 4 7 14 9 9 8 7 7 26 8 3 5 1 14 2 2 3 1 3 6 4 3 2 1 2 2 1 2 9 15 6 2 6 7 6 15 3 1 1 1 0 1 1 9 1 1 2 3 5 7 1 2 1 2 1 3 4 5 5 4 10 15 3 5 10 10 3 1 2 2 7 3 5 7 4 14 9 4 15 19 48 55 42 100 27 29 41 68 8 14 26 5 81 23 3 5 17 4 21 4 1 2 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 0 1 1 1 1 1 1 5 7 2 5 2 2 2 3 5 3 2 14 65 32 20 2 3 2 5 2 0 1 1 1 1 1 2 2 4 10 26 18 8 4 2 3 15 26 7 2 3 8 74 84 13 3 2 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 85 85 dd 1H J 21 39 | 82 81 d 1H J 40 | 80 79 dd 1H J 22 75 | 75 74 dd 1H J 38 75 | 74 73 d 2H J 21 | 70 69 dt 1H J 9 40 | 67 67 q 1H J 17 | 63 63 s 2H | 45 45 d 2H J 7 | 23 23 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC[C@H](C)NC(=O)c1ccc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1 | ir: 3 2 4 4 2 7 9 10 4 6 5 4 3 5 3 2 13 9 7 3 3 4 9 7 5 5 2 3 4 11 2 8 10 13 10 14 4 7 4 5 46 40 6 5 4 7 5 6 7 6 10 7 3 3 2 2 18 19 2 2 2 2 7 2 4 2 5 8 14 3 12 18 3 7 3 6 5 7 3 4 3 5 2 3 18 4 1 2 5 2 4 4 7 39 8 4 4 7 2 4 8 36 24 10 4 1 0 1 3 2 0 2 9 10 9 8 4 5 3 9 5 5 2 7 7 5 5 10 3 4 6 7 4 2 1 1 3 1 2 8 10 8 14 42 15 50 10 2 4 28 8 10 7 18 4 4 7 2 2 2 4 9 2 1 2 2 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 3 1 2 4 4 4 9 14 7 43 73 37 10 4 2 3 3 2 0 1 2 1 1 3 3 2 1 2 1 5 2 2 3 4 5 27 25 100 17 4 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 83 s 1H | 79 79 m 2H | 77 77 m 2H | 77 76 s 1H | 76 76 m 1H | 74 74 m 1H | 74 73 m 3H | 73 72 d 1H J 84 | 40 39 dtdd 1H J 18 41 61 81 | 35 35 dd 1H J 42 115 | 33 32 dd 1H J 44 115 | 32 32 s 3H | 27 27 s 3H | 24 24 s 3H | 12 12 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2nc(C)sc12 | ir: 41 32 17 9 13 12 5 4 6 4 7 4 2 3 4 3 4 4 4 3 3 5 38 5 4 2 2 2 8 2 2 3 11 3 3 11 3 4 19 2 2 4 8 3 3 4 3 0 34 35 4 5 4 1 2 17 4 1 3 4 2 1 3 4 5 2 11 13 5 5 3 3 2 2 19 3 5 2 3 3 2 2 9 4 2 3 19 3 20 5 3 3 3 13 12 2 2 2 3 18 4 4 3 3 3 3 3 3 2 3 3 4 7 40 6 6 6 9 20 42 13 5 5 5 8 3 3 3 3 3 3 4 6 30 42 3 1 4 6 3 75 8 4 7 11 53 27 3 78 5 3 3 3 3 3 3 3 4 21 9 3 3 3 3 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 3 4 4 3 2 3 3 4 4 10 10 7 4 14 10 36 100 37 24 7 13 6 1 2 3 2 2 3 3 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 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 3 2 2 2 3 2 2; 1HNMR: 80 80 dd 1H J 15 73 | 79 79 dd 1H J 15 80 | 75 74 m 1H | 39 39 s 3H | 28 28 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(C=Cc1cccc(S(=O)(=O)NCc2ccco2)c1)NO | ir: 5 3 8 6 2 4 3 12 5 7 2 1 10 3 7 5 7 4 4 2 1 1 3 2 1 3 2 1 1 2 6 6 2 2 1 3 5 7 17 5 3 2 5 4 6 2 11 5 11 18 26 29 4 20 12 15 7 3 8 6 15 3 2 1 11 7 32 19 14 4 4 4 4 1 1 1 2 2 5 2 2 2 1 5 5 18 20 22 7 5 7 22 4 9 2 5 75 13 5 3 5 9 29 13 34 69 60 17 4 6 2 2 0 1 1 1 1 1 0 1 2 1 1 4 4 63 1 2 3 8 6 2 1 0 1 2 2 1 1 3 20 14 2 2 3 23 2 3 31 11 3 3 6 2 3 3 9 1 1 1 1 1 1 14 1 1 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 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 2 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 2 2 1 1 0 1 3 2 7 7 7 16 24 12 15 18 4 3 2 4 41 21 4 2 1 1 3 3 2 3 3 3 4 14 100 8 81 1 3 3 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 97 96 d 1H J 37 | 90 89 d 1H J 35 | 83 82 t 1H J 21 | 79 78 ddd 1H J 12 21 82 | 78 77 ddt 1H J 10 21 78 | 77 76 m 2H | 74 74 t 1H J 16 | 68 67 d 1H J 163 | 63 63 d 2H J 15 | 62 62 t 1H J 64 | 41 41 d 2H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCC(C(=O)OCc2ccccc2)C1 | ir: 3 2 7 5 3 2 1 4 4 6 21 2 3 3 4 3 1 1 1 1 1 6 1 1 3 1 1 1 1 1 2 10 12 3 1 2 3 3 3 21 60 1 2 3 2 3 1 2 3 1 2 2 2 11 2 4 6 1 1 1 1 0 1 2 1 2 1 3 6 6 2 4 5 2 2 4 1 1 4 1 1 1 1 1 1 1 2 3 5 8 2 4 4 1 2 2 0 11 8 5 1 1 1 2 1 1 3 3 8 4 7 3 2 2 7 3 4 4 3 7 8 5 9 11 8 3 3 2 2 3 3 2 1 2 2 6 1 1 1 1 2 2 9 12 100 10 4 1 1 3 2 4 4 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 5 4 3 2 3 6 6 2 7 10 8 8 15 9 8 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 d 4H J 41 | 73 73 m 1H | 52 51 m 2H | 29 28 m 2H | 27 26 m 1H | 25 23 m 2H | 20 19 m 1H | 20 18 m 1H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(Cl)=NO)ccc1Br | ir: 2 3 3 6 11 8 2 2 2 3 2 3 1 3 3 1 2 8 4 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 6 5 0 1 0 0 0 0 0 1 0 1 1 1 1 14 14 58 10 1 0 1 5 8 1 1 1 4 2 2 4 6 5 10 17 6 7 14 17 3 2 3 1 2 2 9 11 1 18 24 3 2 2 5 8 11 16 28 22 17 3 3 2 1 1 1 1 1 3 11 7 3 2 1 4 3 1 1 3 6 4 6 1 0 1 2 1 1 2 6 2 9 13 5 3 1 4 27 19 2 1 1 0 9 8 1 0 0 0 0 1 2 8 12 5 2 8 3 0 0 1 1 0 0 1 0 0 5 7 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 2 4 11 5 3 1 2 2 2 3 1 1 2 5 11 45 30 15 27 55 100 9 6 7 1 1 16 53 10 2 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 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 0 0; 1HNMR: 76 76 d 1H J 84 | 74 74 dd 1H J 21 83 | 74 73 m 1H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(Oc2ccc(OC3CN4CCC3CC4)cc2)cc1 | ir: 1 1 1 1 2 1 3 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 3 3 3 2 2 1 1 1 2 6 9 5 9 20 5 2 8 5 3 1 3 2 2 0 2 3 8 10 18 4 2 3 6 0 1 2 1 1 21 31 6 20 1 2 1 2 4 4 2 3 11 2 2 18 23 2 1 1 2 3 2 1 1 1 1 1 1 1 1 5 2 5 2 2 4 2 2 2 2 3 7 2 1 3 1 4 4 3 2 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 10 2 1 1 1 2 2 8 8 6 4 2 5 12 3 5 5 12 3 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 12 5 11 100 13 12 4 4 2 2 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; 1HNMR: 74 73 m 2H | 71 71 tt 1H J 14 75 | 70 70 m 2H | 69 68 m 4H | 47 47 dt 1H J 24 55 | 31 31 dd 1H J 24 145 | 30 29 ddd 2H J 46 72 117 | 29 28 m 3H | 21 20 dq 1H J 46 54 | 20 19 ddt 2H J 46 71 141 | 17 16 ddt 2H J 47 73 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC[C@H](C)Oc1cc(Oc2cccc(C)c2)cc(C(=O)Nc2ccc(C(=O)OC)cn2)c1 | ir: 4 10 9 16 2 3 2 3 4 3 5 3 3 5 3 1 1 1 2 2 3 2 2 1 2 5 2 10 14 4 2 3 5 8 7 17 8 9 6 4 11 57 42 34 4 5 11 28 6 1 2 5 4 5 67 26 7 2 3 5 2 6 1 3 3 2 14 14 24 12 22 7 4 7 3 2 2 6 11 16 7 5 2 5 2 1 1 1 3 7 4 8 3 2 5 3 2 2 2 4 1 2 1 1 3 2 2 2 1 4 8 3 1 3 7 12 21 5 7 4 3 3 7 22 17 11 4 6 3 5 1 4 3 3 3 2 2 1 1 5 4 3 3 5 15 18 37 37 63 95 22 20 32 14 7 15 5 3 2 5 9 7 100 8 3 4 2 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 1 2 3 1 1 2 2 2 3 5 3 9 14 26 77 33 10 5 4 2 1 3 3 2 2 1 2 1 1 2 2 1 1 3 4 2 5 6 10 73 24 8 3 2 2 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 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: 92 91 s 1H | 88 88 d 1H J 20 | 82 82 dd 1H J 19 83 | 73 71 m 3H | 71 71 t 1H J 22 | 70 69 m 1H | 69 68 ddd 1H J 12 22 77 | 68 67 dd 1H J 18 25 | 66 66 t 1H J 23 | 46 45 qt 1H J 43 62 | 39 39 s 2H | 36 36 dd 1H J 43 114 | 34 34 dd 1H J 43 114 | 34 34 s 2H | 23 23 t 3H J 7 | 14 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2ccc[nH]2)c2cc(C(=O)O)sc21 | ir: 5 3 5 2 3 1 1 1 2 3 3 7 7 9 29 4 2 2 2 1 2 21 100 19 1 2 2 2 1 2 5 4 13 6 2 3 8 10 6 7 18 35 44 13 5 1 4 9 20 53 27 18 7 5 5 1 1 1 1 0 5 9 2 0 1 1 2 1 1 1 1 3 2 2 6 14 10 3 8 21 2 1 1 8 1 1 1 2 2 3 0 1 2 3 8 7 8 10 2 1 1 0 1 0 0 1 0 1 1 2 5 1 2 4 2 3 4 13 21 3 5 1 2 1 1 4 2 16 4 2 2 86 3 0 0 3 7 7 9 9 3 1 2 4 24 19 10 93 27 22 11 10 22 8 44 6 11 11 3 55 2 6 9 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 2 5 26 15 12 23 6 10 0 2 4 43 48 2 0 1 1 1 2 3 1 3 2 3 9 19 93 30 15 18 16 9 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 dd 1H J 15 82 | 78 78 s 1H | 77 76 m 2H | 73 73 dd 1H J 16 66 | 72 72 td 1H J 16 79 | 70 70 ddd 1H J 17 36 68 | 63 63 dd 1H J 36 67 | 45 44 q 2H J 60 | 15 14 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N1CCCc2ccccc21)n1ccnc1 | ir: 2 2 1 2 2 4 3 2 1 1 0 1 1 1 1 1 2 3 1 1 1 1 0 1 1 1 0 1 1 0 1 2 2 0 1 1 4 2 1 1 8 10 97 12 17 10 7 3 2 1 3 18 14 45 2 3 2 2 2 1 1 1 1 6 1 4 2 3 3 1 2 3 1 2 29 9 1 0 1 1 0 1 2 4 12 4 7 7 8 39 8 3 3 17 4 2 1 5 16 8 3 12 3 2 1 3 35 4 3 4 19 10 3 30 2 4 2 4 4 2 2 2 7 5 2 2 2 1 2 2 2 1 5 4 5 1 1 7 5 1 4 7 2 1 3 9 13 2 1 1 12 0 1 1 1 0 0 1 1 1 2 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 0 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 2 4 3 7 6 1 1 2 1 1 6 21 4 12 31 29 100 5 2 3 1 1 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 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 82 82 t 1H J 17 | 77 77 dd 1H J 17 43 | 73 72 m 2H | 72 71 dd 1H J 14 75 | 71 70 ddt 1H J 8 17 81 | 66 65 td 1H J 15 79 | 40 39 ddd 1H J 32 55 117 | 38 37 ddd 1H J 31 56 117 | 28 27 td 2H J 8 72 | 21 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1nc(N)nc2ccc(-c3ccc(N)cc3)nc12 | ir: 3 9 6 5 7 4 2 3 1 2 1 2 2 4 3 2 1 1 2 1 3 2 5 2 5 4 5 3 5 5 13 6 9 12 7 8 3 3 4 3 2 1 2 2 2 0 2 2 1 1 2 2 2 2 13 19 13 5 4 0 1 2 1 1 1 1 1 1 1 2 1 3 2 2 1 2 3 3 4 2 2 5 4 1 1 1 1 1 1 3 1 1 1 1 2 2 1 1 0 1 1 1 1 1 3 4 5 1 1 1 0 1 1 1 1 1 3 2 2 3 2 1 1 2 3 1 1 3 3 2 1 0 1 1 1 1 8 9 2 1 3 1 5 10 23 39 6 2 5 3 3 4 10 9 6 9 4 12 3 1 1 2 27 1 2 3 1 0 1 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 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 1 0 0 1 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 2 2 2 3 9 11 5 4 2 1 1 1 1 1 1 1 1 1 1 2 2 3 24 8 4 1 0 2 2 1 0 2 3 3 100 34 3 3 2 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 77 | 80 79 d 1H J 77 | 79 78 m 2H | 68 68 m 2H | 63 63 s 2H | 45 44 d 3H J 122 | 44 44 d 1H J 67 | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3N(CC3CC3)C(=O)OC(C)(C)C)ccc2F)s1 | ir: 6 8 7 5 3 3 3 5 2 8 6 11 10 9 2 3 7 5 10 4 7 1 3 3 4 2 9 4 5 5 3 5 3 1 3 5 5 4 5 20 17 8 4 11 6 3 11 6 17 27 54 14 4 4 20 18 3 3 3 3 2 4 3 2 2 1 2 5 8 10 3 2 2 1 1 3 2 3 3 2 1 3 2 2 1 1 2 3 2 4 7 3 1 4 2 4 5 3 3 3 4 2 4 6 8 3 5 7 11 3 3 2 1 2 2 2 2 2 9 9 9 8 12 14 7 6 5 6 7 7 8 12 11 4 4 4 11 5 9 3 1 5 5 2 2 6 14 53 10 64 100 8 59 26 11 17 6 0 1 4 9 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 3 2 2 1 2 2 1 2 3 5 18 12 12 20 10 18 74 25 14 12 9 4 3 3 3 2 2 2 2 2 1 2 2 2 1 2 2 3 5 17 88 67 22 10 4 4 5 2 3 3 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; 1HNMR: 79 78 m 1H | 74 73 m 1H | 73 72 dd 1H J 83 101 | 38 37 td 1H J 64 76 | 33 32 d 2H J 49 | 28 28 s 3H | 25 24 m 1H | 19 18 td 1H J 59 75 | 15 14 s 8H | 14 13 m 2H | 6 5 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2c(F)cccc2C12COc1cc3c(cc12)OCO3 | ir: 1 1 3 2 1 1 2 1 1 1 5 8 3 11 2 1 1 1 10 1 1 3 0 1 9 11 2 1 6 8 1 1 0 1 9 1 1 5 24 1 1 1 1 0 0 1 1 16 4 3 1 0 0 1 1 1 1 0 0 1 1 3 1 2 6 11 4 7 4 2 33 2 1 0 0 1 1 1 0 0 1 2 2 0 3 4 0 0 0 1 0 0 0 0 0 0 7 3 0 0 2 0 0 0 0 0 2 2 1 0 0 0 1 5 2 4 1 0 0 1 1 2 0 7 31 1 2 7 1 1 0 0 1 0 0 2 2 1 1 7 7 0 0 0 1 0 0 1 4 1 1 7 4 3 4 49 3 1 3 9 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 0 1 0 0 1 1 0 1 1 1 1 1 7 5 100 12 4 2 3 4 2 1 0 1 1 0 0 0 0 0 0 0 1 0 1 2 1 3 51 13 4 1 1 1 0 0 0 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 d 1H J 42 | 73 72 td 1H J 49 73 | 72 72 m 1H | 72 71 ddd 1H J 17 72 101 | 69 69 s 1H | 66 66 s 1H | 59 59 m 2H | 50 49 d 1H J 123 | 47 47 d 1H J 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCCc1cc(Br)cc(C)n1 | ir: 1 1 1 1 1 1 1 1 2 2 4 8 7 5 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 3 2 2 2 2 2 2 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 3 1 3 4 2 2 4 13 9 5 25 13 6 11 5 6 6 3 2 2 1 2 2 2 1 1 1 1 1 1 1 1 2 5 5 3 3 3 2 1 1 1 1 2 3 1 2 1 1 2 4 3 4 3 5 4 4 4 6 3 3 3 5 14 3 5 4 5 4 3 2 4 6 2 2 1 1 1 1 2 2 1 1 1 2 3 9 41 13 8 2 1 1 1 1 4 5 37 4 3 2 8 100 3 2 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 3 2 3 3 3 3 3 4 8 2 10 7 20 8 21 7 9 8 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 dt 1H J 9 19 | 72 71 m 1H | 34 33 t 2H J 57 | 33 33 s 2H | 28 27 td 2H J 9 76 | 25 24 s 3H | 19 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1C1(c2ccc(Br)cc2)CC1 | ir: 2 1 3 2 1 1 2 1 1 3 2 1 1 2 6 18 2 1 1 1 1 5 2 1 2 2 2 1 3 3 4 13 2 4 7 14 43 0 7 5 3 5 8 2 2 5 7 16 4 5 3 2 4 15 74 53 21 10 9 5 3 6 4 3 5 5 12 6 3 2 5 5 4 2 4 8 9 6 2 2 2 7 5 3 5 2 1 2 6 6 4 15 8 5 6 10 7 4 6 3 1 4 4 4 4 4 5 8 16 10 15 7 7 14 5 8 4 8 27 15 8 4 17 7 8 4 8 4 4 5 3 2 1 4 5 4 4 8 2 1 1 2 2 2 5 12 25 26 7 5 61 21 14 2 5 5 4 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 2 4 5 4 6 7 5 5 6 11 15 34 12 16 100 19 17 17 20 11 7 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 m 2H | 72 72 m 2H | 41 41 hept 1H J 17 | 40 40 t 1H J 55 | 25 24 h 2H J 58 | 19 18 m 7H | 17 16 m 6H | 14 13 m 2H | 13 12 d 3H J 15 | 12 12 d 3H J 15 | 12 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(NS(=O)(=O)c2cccc(Cl)c2)c2c(-c3cccnc3)c(C)sc2n1 | ir: 8 3 5 5 20 4 3 2 4 5 6 7 5 9 42 15 6 6 7 5 17 19 5 6 6 2 14 3 10 3 7 16 21 15 41 6 5 8 7 12 15 10 11 3 9 7 13 13 9 5 8 11 8 10 3 3 4 3 2 6 2 2 7 15 22 17 17 23 21 21 20 53 10 15 23 6 11 4 5 5 4 2 2 5 9 8 26 4 0 47 0 1 2 6 2 14 17 12 3 8 8 13 9 2 3 2 1 2 2 2 2 5 9 4 8 18 5 7 7 5 6 42 15 100 13 4 10 3 5 16 5 2 2 2 2 2 5 2 14 62 47 13 3 4 2 2 3 3 2 1 1 21 6 58 12 2 2 3 4 74 5 16 8 3 2 2 2 1 1 2 2 1 2 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 3 3 2 2 2 2 2 2 2 3 2 3 3 5 4 4 20 23 36 29 14 4 7 2 3 3 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 3 9 33 52 11 4 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 d 1H J 19 | 86 86 dd 1H J 18 48 | 78 78 m 4H | 76 75 dd 1H J 79 86 | 74 74 ddd 1H J 13 22 79 | 74 73 dd 1H J 49 78 | 72 71 s 1H | 25 25 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. |
O=C1CSCc2cc(C(F)(F)F)ccc2N1 | ir: 5 5 11 4 1 2 1 1 1 1 1 19 14 4 2 3 62 12 7 10 5 3 2 1 3 4 4 8 22 48 13 3 24 4 1 3 16 10 15 27 7 2 7 1 1 7 4 2 2 34 3 0 1 3 12 25 98 1 1 3 1 1 1 1 1 1 1 2 7 2 1 5 4 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 25 8 49 8 2 2 1 2 1 23 3 7 7 19 3 3 1 3 2 13 5 2 2 3 19 24 22 50 32 7 2 4 7 7 1 2 6 14 13 88 15 3 3 10 7 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 12 1 3 3 44 87 92 20 1 1 3 2 1 1 7 1 0 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 4 3 4 3 4 7 4 1 2 3 6 41 18 11 36 51 45 6 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 3 3 2 4 19 100 36 23 16 8 3 1 2 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 s 1H | 77 76 ddt 1H J 13 27 73 | 76 76 dh 1H J 9 18 | 72 71 d 1H J 74 | 39 39 d 2H J 7 | 33 33 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccccc1)c1cc(C(C)(C)c2ccccc2)cc(C(=O)O)c1O | ir: 1 1 1 1 1 3 2 1 1 1 2 2 1 6 5 2 1 3 1 3 5 1 5 19 13 19 8 16 28 95 12 21 21 7 5 6 3 3 1 2 24 45 6 4 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 9 5 5 3 2 2 3 2 1 4 6 16 14 3 5 2 1 2 2 1 5 7 14 5 3 2 4 12 6 1 2 1 3 1 1 4 7 27 26 10 2 0 1 2 4 2 3 2 2 1 1 1 2 2 2 1 4 1 1 1 1 1 1 2 1 1 2 3 9 6 2 6 1 1 2 6 16 20 4 3 1 1 1 1 0 19 7 1 1 1 1 1 2 1 1 1 0 1 1 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 2 1 4 5 6 10 37 7 11 11 27 64 100 10 2 3 4 42 7 1 1 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 22 | 73 72 m 11H | 72 72 m 1H | 44 44 q 1H J 69 | 16 16 d 6H J 27 | 15 15 d 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(I)ccc1N=CN(C)C | ir: 5 2 2 5 0 1 1 1 6 7 6 2 1 1 1 1 5 3 1 1 1 1 1 1 1 1 0 1 2 16 17 16 20 13 7 11 2 1 2 1 3 7 1 1 1 1 1 1 2 7 1 1 2 4 38 11 25 4 2 1 1 1 2 3 16 19 3 8 24 5 32 13 5 5 6 4 3 2 1 1 8 43 2 1 2 7 7 2 3 7 23 3 3 2 0 6 5 2 2 3 27 100 11 3 26 89 35 9 8 41 25 8 2 5 6 10 1 9 8 5 3 3 1 2 1 2 1 2 3 3 4 7 3 2 1 1 1 1 1 2 2 3 13 2 1 1 1 17 13 4 3 2 12 2 2 4 87 20 6 3 7 6 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 6 8 4 15 3 17 80 30 7 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 m 2H | 75 75 m 1H | 70 70 d 1H J 74 | 30 30 d 6H J 11 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2cc(Cl)c(Cl)cc2n1-c1ccc(CCO)cc1 | ir: 5 3 1 3 12 7 2 2 3 2 2 2 2 2 2 9 4 2 2 3 3 2 1 3 3 9 3 3 3 2 1 2 2 4 1 4 4 2 4 6 3 1 2 3 3 1 1 3 9 2 2 2 21 9 4 6 5 27 5 4 4 3 3 8 6 5 6 17 17 17 4 4 4 2 3 3 2 2 3 4 4 5 3 4 11 7 10 33 15 47 48 43 12 14 4 10 4 5 11 3 3 6 3 1 1 2 2 2 1 4 4 8 11 4 10 17 7 10 5 2 3 3 3 3 2 18 10 2 1 6 2 1 0 3 3 3 5 6 3 6 4 4 2 0 1 3 4 21 11 4 2 24 62 52 6 1 1 2 1 0 1 2 4 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 2 2 2 3 3 3 3 1 2 4 2 2 3 2 2 4 15 16 3 83 100 9 16 20 13 5 3 21 30 8 6 4 2 2 1 2 2 1 3 4 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 s 1H | 76 76 s 1H | 73 73 m 2H | 72 71 dt 2H J 9 77 | 38 38 q 2H J 57 | 29 28 q 2H J 69 | 28 28 tt 2H J 9 57 | 18 17 t 1H J 59 | 13 13 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(CC(C)C)c1cc(SC)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1 | ir: 1 7 7 6 1 1 3 5 3 2 2 2 2 1 3 1 0 2 2 2 3 1 2 1 1 1 2 0 1 3 4 1 1 3 2 1 5 1 3 1 5 4 2 4 1 2 1 1 1 2 1 1 3 2 30 11 26 6 2 2 3 2 3 0 6 6 33 16 8 5 6 1 2 4 2 3 3 2 1 2 3 1 1 1 1 7 6 2 2 2 2 2 4 1 2 4 2 2 12 13 25 4 3 3 4 3 1 2 3 5 8 11 24 19 15 8 6 7 11 4 7 2 0 3 8 18 6 4 3 2 2 2 2 1 2 2 3 5 1 1 1 1 1 3 3 6 26 5 39 9 3 2 4 1 1 2 1 1 1 2 3 1 1 7 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 3 3 2 2 2 2 2 9 7 6 11 18 5 13 100 22 6 12 3 3 2 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 77 76 m 4H | 75 75 m 1H | 73 72 m 1H | 42 41 p 2H J 64 | 41 40 d 2H J 46 | 37 36 m 1H | 26 25 s 2H | 20 19 m 1H | 18 16 m 2H | 14 13 pt 1H J 45 62 | 12 12 t 3H J 63 | 10 9 m 3H | 9 8 m 3H | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1cc(CCS(=O)(=O)NC)ccc1NCc1ccccc1 | ir: 2 3 2 3 4 3 7 4 13 5 8 3 2 5 2 3 6 6 2 2 2 4 3 3 3 6 7 2 2 2 13 5 3 2 2 2 2 1 1 4 12 4 3 2 3 5 5 6 1 1 5 2 46 68 24 3 10 2 1 2 2 2 1 1 1 3 5 16 8 13 6 5 3 1 1 6 5 9 13 5 3 1 1 2 3 6 18 12 4 8 4 4 1 1 3 1 1 2 6 4 5 1 2 3 2 4 10 12 12 35 10 6 6 4 1 4 6 8 2 11 3 2 2 2 1 2 2 2 6 12 3 3 5 4 5 2 4 2 1 1 1 1 3 10 2 1 2 2 12 8 8 11 5 4 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 4 2 1 1 1 1 0 1 3 9 7 6 30 10 6 2 1 1 1 1 1 1 0 1 1 1 1 2 5 1 1 2 6 27 100 23 8 17 19 10 7 4 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 ddq 2H J 8 15 66 | 73 72 m 3H | 71 71 ddt 1H J 8 19 70 | 71 70 dt 1H J 9 20 | 67 67 d 1H J 70 | 65 65 t 1H J 46 | 62 61 q 1H J 66 | 45 45 dt 2H J 9 46 | 34 33 t 2H J 101 | 33 32 s 1H | 30 29 m 2H | 27 27 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(OCCCl)cc[n+]([O-])c1C | ir: 6 6 14 9 6 4 4 5 6 4 3 2 4 8 6 2 3 1 1 3 3 2 3 14 25 11 5 19 50 46 17 29 26 14 35 24 26 7 10 8 6 4 3 2 7 16 3 2 2 2 1 1 3 2 2 1 1 1 2 1 1 2 5 10 19 11 8 7 9 4 17 11 14 6 2 2 2 2 3 4 5 8 2 1 5 2 3 4 4 9 8 8 9 19 26 9 5 4 1 4 18 11 6 8 9 7 12 16 13 13 31 7 9 13 21 15 12 10 11 14 15 12 6 12 8 9 4 6 2 6 4 11 6 5 1 5 3 2 1 2 2 2 32 20 62 34 16 4 2 4 6 20 28 19 3 3 1 2 2 0 19 22 14 4 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 2 2 1 2 2 2 2 2 6 8 7 7 6 9 9 13 7 9 12 9 16 23 41 35 85 50 39 100 45 10 7 4 4 3 4 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 43 43 d 1H J 64 | 41 40 d 1H J 62 | 40 40 t 2H J 22 | 37 37 t 2H J 22 | 24 23 s 3H | 14 14 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccc(C#Cc2cnc3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)cn23)cc1 | ir: 1 4 4 3 4 3 4 3 6 3 4 3 2 6 9 6 5 4 4 2 1 2 1 2 2 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 8 2 5 1 1 3 2 3 5 7 2 3 5 9 5 3 1 1 1 1 1 1 1 1 1 1 4 6 7 1 1 1 1 3 1 1 2 1 1 1 1 1 4 2 2 2 1 1 1 3 2 4 4 7 2 5 2 1 1 1 1 1 4 2 1 1 3 2 26 2 1 1 1 1 1 1 3 4 2 2 2 1 2 3 1 1 3 3 6 1 1 1 3 2 1 7 4 1 22 3 2 1 1 5 3 2 8 8 3 7 5 5 5 3 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 11 19 35 13 8 5 3 2 1 1 1 1 1 1 1 1 1 1 1 3 5 2 2 1 1 1 1 0 0 3 4 2 100 3 0 2 2 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 92 92 d 1H J 13 | 81 80 p 1H J 13 | 79 78 m 2H | 77 76 m 5H | 76 75 m 2H | 66 65 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(C)cc(C)c1-c1cc(F)c(-c2c(C(=O)O)cnn2[C@H]2CCOC2)cc1F | ir: 3 10 4 2 1 2 3 2 2 2 4 3 3 7 24 8 6 5 9 6 4 56 7 11 27 62 15 5 5 5 3 4 3 3 4 3 5 2 3 3 36 8 2 1 1 2 2 1 1 2 3 2 2 2 2 1 2 1 1 1 4 2 7 4 2 2 5 8 58 5 8 5 11 5 9 6 5 100 20 4 2 1 2 1 2 3 8 6 2 2 2 3 3 2 4 8 42 9 2 4 3 5 5 6 3 5 22 4 3 2 2 5 3 2 4 4 3 3 6 9 15 22 10 8 9 6 2 2 3 2 3 2 2 18 3 3 6 3 7 3 2 14 2 2 2 23 24 4 7 5 6 54 7 2 4 3 6 33 85 6 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 1 1 2 2 2 3 3 3 5 5 3 7 5 10 7 10 64 8 3 2 2 1 2 1 1 45 32 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; 1HNMR: 80 80 s 1H | 75 73 ddd 2H J 46 121 264 | 68 68 d 1H J 9 | 44 43 dq 1H J 21 43 | 40 40 m 1H | 40 40 s 3H | 40 39 ddd 1H J 28 47 102 | 38 37 m 2H | 25 24 m 1H | 24 24 s 3H | 24 23 s 3H | 22 22 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C(C)=C/c1cc(-c2ccc(OCc3ccccc3)cc2)n(C2CCCCC2)n1 | ir: 7 7 10 17 9 12 10 12 7 13 17 12 10 13 12 9 8 10 12 19 53 14 13 11 9 9 14 11 12 18 12 12 8 10 10 7 10 10 20 23 22 14 9 9 8 9 9 8 11 10 9 10 9 12 20 40 17 16 10 8 7 10 9 8 12 9 21 15 15 18 13 11 10 15 33 20 15 12 10 7 9 7 7 8 7 10 10 15 14 10 8 7 8 9 9 7 8 9 9 8 8 8 7 9 56 13 9 8 8 8 10 19 22 12 16 10 21 12 12 11 15 18 12 25 15 13 14 11 45 29 16 11 12 14 19 19 29 12 11 19 18 22 13 48 10 14 16 65 89 13 9 15 24 7 12 9 8 7 7 8 7 8 12 4 40 0 6 10 7 4 7 9 6 5 6 8 6 5 7 8 6 5 7 8 6 5 7 8 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 8 7 5 6 8 6 6 6 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 9 8 8 8 9 9 9 8 9 8 9 11 11 28 48 61 71 100 44 26 19 11 10 8 8 9 8 8 7 7 7 8 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 6 6 6 7; 1HNMR: 77 76 m 2H | 75 75 q 1H J 15 | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 71 70 m 2H | 63 63 s 1H | 51 50 d 2H J 9 | 47 46 p 1H J 37 | 43 42 q 2H J 71 | 21 21 d 3H J 13 | 21 20 dddd 2H J 37 53 79 139 | 19 17 m 4H | 16 15 m 2H | 16 14 m 2H | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(COC(=O)c2ccccc2)CCC(=O)CC1 | ir: 17 9 8 14 6 3 2 5 8 7 11 15 48 9 14 7 2 6 3 3 5 3 1 3 3 2 2 4 7 8 8 8 6 4 4 3 5 3 4 4 27 51 6 11 4 0 3 7 3 0 2 5 2 1 4 11 4 4 3 8 2 1 4 5 3 1 2 8 5 3 8 4 3 3 6 5 3 2 10 9 11 4 5 12 4 2 3 5 1 1 3 3 1 2 3 3 6 4 7 7 2 2 4 3 1 2 4 3 1 3 5 8 4 8 10 47 26 4 15 21 1 10 12 36 6 4 9 6 3 8 4 3 4 6 13 4 4 3 5 2 3 6 15 24 49 100 10 10 4 5 3 2 2 3 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 1 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 3 1 3 4 2 4 4 9 10 2 3 5 4 2 6 10 32 0 25 26 39 9 4 2 2 1 4 3 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1; 1HNMR: 81 80 m 2H | 76 75 m 1H | 75 74 m 2H | 45 45 s 2H | 42 41 q 2H J 60 | 26 25 ddd 2H J 51 78 154 | 25 24 ddd 2H J 51 78 154 | 23 22 ddd 2H J 49 77 137 | 21 20 ddd 2H J 51 77 137 | 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)(C)[S@@](=O)N[C@H]1CCCc2c(OCC(F)(F)F)cccc21 | ir: 3 7 10 6 4 4 4 3 4 7 12 12 3 6 5 5 1 5 9 13 8 24 8 13 6 16 29 19 23 14 9 5 5 10 23 10 8 29 26 10 17 27 11 13 17 23 8 26 59 23 8 12 19 25 9 3 2 3 3 1 3 6 5 3 7 19 14 9 32 21 11 4 2 3 3 6 8 3 4 2 3 2 5 2 2 2 2 2 3 22 16 10 6 5 4 3 3 3 3 4 14 9 17 19 15 20 21 69 22 33 9 28 15 25 3 15 5 14 11 11 5 9 4 6 25 22 32 49 12 11 16 4 2 4 3 3 4 7 10 11 17 18 4 2 3 2 1 2 3 2 1 2 2 2 1 2 2 7 8 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 2 1 1 2 2 2 2 2 2 1 1 2 3 7 3 2 4 5 5 4 4 5 3 4 11 9 24 13 4 28 27 33 6 4 4 3 3 3 3 3 2 2 2 4 4 4 4 8 37 100 9 5 2 0 2 2 0 0 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 t 1H J 81 | 70 70 dt 1H J 9 83 | 68 68 dd 1H J 12 80 | 48 47 q 2H J 130 | 43 42 m 1H | 30 28 m 3H | 23 22 m 1H | 21 20 ddt 1H J 58 85 134 | 20 17 m 2H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)cc1 | ir: 1 1 2 1 2 3 3 3 2 9 12 3 14 2 2 1 1 2 2 2 1 5 20 17 4 2 2 1 2 3 3 2 1 3 1 1 1 2 1 1 1 1 2 2 2 4 2 2 2 1 7 11 22 35 22 31 19 6 9 14 3 9 30 27 11 3 8 5 37 13 2 1 3 2 1 1 3 2 2 1 5 31 24 2 4 12 7 6 7 3 1 2 2 2 2 5 5 6 2 1 2 1 1 1 2 2 3 2 2 1 1 1 2 1 0 9 2 6 10 3 2 3 5 4 4 3 4 4 4 1 0 1 2 1 1 2 2 1 0 2 2 0 0 5 16 85 73 20 12 17 81 21 21 68 5 4 2 2 2 0 37 8 2 4 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 3 2 3 8 4 32 100 38 81 100 21 8 22 14 12 6 3 2 1 2 1 2 2 2 2 2 2 1 2 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 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; 1HNMR: 74 74 m 2H | 69 68 m 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCCNC=O)CCCNC=O | ir: 17 11 11 6 1 6 6 4 2 5 11 10 2 5 7 5 3 11 11 5 7 10 48 20 8 13 6 5 5 10 7 21 37 45 32 6 4 8 7 4 6 9 7 3 5 8 5 6 12 11 7 2 4 7 4 1 6 10 5 2 6 9 8 2 5 11 16 26 12 30 23 22 29 19 20 15 8 9 3 2 6 10 11 16 8 8 27 29 31 13 2 4 8 8 7 4 8 8 5 3 9 6 6 11 63 47 17 12 10 16 18 16 16 14 8 7 9 12 12 15 9 30 29 18 17 11 10 9 9 6 4 15 18 7 9 9 10 5 5 15 21 64 50 100 70 32 23 14 7 3 4 11 9 8 65 58 22 2 4 8 5 0 3 7 4 0 3 7 4 0 3 7 3 0 4 7 3 0 4 6 3 1 4 6 3 1 4 6 2 1 4 5 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 4 1 2 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 2 5 5 3 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 6 5 3 5 7 19 22 10 9 5 2 4 7 6 15 20 9 8 2 4 6 3 2 4 5 3 2 4 5 4 2 4 5 4 4 6 11 14 19 46 57 88 88 43 18 12 6 8 6 3 3 8 6 2 3 6 4 2 3 7 4 2 3 6 4 1 3 6 4 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 4 1 3 5 3 1 3 5; 1HNMR: 83 83 dt 2H J 9 60 | 64 63 dt 2H J 51 60 | 32 32 qd 4H J 9 55 | 25 25 t 4H J 55 | 24 23 s 2H | 18 18 p 4H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCc1nn(C(=O)CCCC)c(=O)n1Cc1ccc(-c2cccc(-c3nnn[nH]3)c2)cc1 | ir: 1 5 2 4 4 4 4 5 6 11 6 2 1 2 3 4 6 2 3 1 1 2 5 5 1 2 2 2 3 3 3 4 2 3 5 2 7 3 19 2 6 8 17 7 12 41 10 3 27 4 14 8 3 4 5 32 12 17 6 2 10 5 4 1 2 3 1 3 7 3 2 3 4 3 2 1 3 2 1 1 3 2 2 1 2 2 1 2 9 9 13 1 4 3 2 1 4 5 2 6 5 2 1 1 3 8 2 10 11 5 3 3 3 3 3 3 6 5 11 13 11 7 4 5 7 4 1 3 3 2 2 7 14 2 15 4 3 5 26 17 13 58 4 6 5 0 100 4 18 9 28 8 9 5 2 2 3 5 5 1 2 6 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 2 1 1 2 2 1 3 2 6 7 3 3 2 3 3 5 8 5 14 13 17 39 20 6 3 1 2 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 6 17 12 9 8 3 2 4 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 85 84 t 1H J 22 | 81 80 ddd 1H J 12 22 84 | 77 76 m 3H | 76 75 ddd 1H J 12 21 75 | 73 72 dq 2H J 9 84 | 50 50 t 2H J 9 | 26 26 t 2H J 77 | 25 25 t 2H J 74 | 17 16 m 4H | 15 13 m 7H | 10 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cc(F)c(F)c(Br)c1)N1CCCCC1 | ir: 4 2 0 1 3 1 1 3 4 2 2 2 2 1 1 2 2 3 6 4 5 2 1 2 2 1 1 3 2 2 1 3 3 1 2 5 11 6 11 42 15 5 3 3 2 2 2 2 3 3 10 6 3 1 2 6 7 1 2 3 1 2 2 2 1 1 5 12 9 11 6 2 3 1 1 2 1 1 1 2 1 1 2 3 4 1 3 3 1 1 2 2 1 1 2 3 2 4 4 3 11 2 5 4 1 2 2 6 2 5 8 6 18 11 4 4 2 2 6 5 7 14 8 10 13 8 4 2 1 4 5 5 30 21 4 2 5 4 3 2 1 2 2 2 5 6 7 100 5 6 4 0 1 3 2 2 1 3 2 0 1 5 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 2 2 3 3 2 2 3 2 1 4 5 23 6 10 23 35 8 4 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 80 79 dd 1H J 21 36 | 77 76 ddd 1H J 21 36 121 | 35 34 q 4H J 46 | 18 17 dq 4H J 49 61 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CCN(C(=O)OC)C(c2ccc(Cl)c(F)c2)C1 | ir: 8 15 9 7 8 11 9 12 17 30 8 12 20 6 7 5 4 3 5 8 10 5 5 3 2 2 5 6 4 1 1 2 1 1 1 2 7 1 2 5 3 0 3 5 3 1 3 3 1 3 7 4 17 23 50 9 5 2 5 4 4 1 3 10 5 8 41 7 7 16 9 8 5 3 3 5 2 1 2 2 2 3 3 3 1 1 2 2 2 3 5 2 1 40 9 6 3 9 6 5 1 2 4 3 2 1 10 14 10 17 21 13 8 20 19 38 8 10 41 18 7 8 22 12 13 6 5 11 6 14 7 11 6 18 14 12 10 11 6 10 4 3 15 17 33 14 7 7 20 8 32 100 5 15 4 3 2 2 1 0 1 11 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 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 1 0 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 8 5 5 7 16 9 12 11 23 23 31 38 25 5 10 3 3 1 2 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 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: 75 74 dd 1H J 48 95 | 72 72 ddd 1H J 7 22 95 | 71 70 ddd 1H J 7 22 122 | 49 48 m 1H | 39 38 ddd 1H J 60 87 125 | 37 37 s 2H | 37 36 s 2H | 36 35 ddd 1H J 60 88 124 | 30 29 tt 1H J 59 70 | 26 25 dt 1H J 70 132 | 23 21 m 2H | 20 19 ddt 1H J 60 88 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)O[C@H](C)c1nccc(N2CCN(Cc3ccccn3)CC2)n1 | ir: 2 2 3 7 2 2 3 3 0 2 4 2 0 2 2 5 3 3 3 11 3 2 2 4 3 2 7 9 27 4 2 2 1 3 4 2 1 4 13 4 1 2 2 2 2 2 2 1 2 4 3 13 24 28 100 12 4 2 4 6 2 3 15 4 5 11 5 11 4 5 4 4 21 31 5 3 3 2 3 13 16 19 12 16 15 6 3 2 3 5 2 1 1 5 5 2 1 1 7 16 26 8 4 6 4 7 2 1 1 1 0 2 4 6 1 2 2 3 2 5 6 6 8 18 6 3 6 4 8 5 6 8 6 6 5 10 22 11 25 9 4 3 7 9 71 48 9 20 24 24 38 11 3 6 4 4 10 57 46 4 8 2 2 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 2 1 1 1 1 1 3 3 4 4 3 4 8 10 8 5 15 38 24 4 2 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 18 42 | 83 82 d 1H J 53 | 77 76 td 1H J 16 76 | 74 73 dq 1H J 10 78 | 72 72 ddd 1H J 15 42 73 | 67 66 d 1H J 53 | 61 60 q 1H J 57 | 37 36 d 2H J 9 | 36 35 m 4H | 31 30 m 4H | 21 21 s 2H | 19 18 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(NCC(=O)O)nc1 | ir: 1 1 3 2 5 4 5 8 5 6 8 11 11 5 12 12 8 10 10 27 57 38 35 31 37 5 8 12 3 6 5 6 2 4 4 5 40 100 3 11 4 0 2 7 4 3 1 5 3 2 3 9 25 27 6 3 2 2 1 2 1 1 1 1 3 2 1 2 3 9 13 5 3 2 9 6 4 16 21 22 11 8 5 5 5 2 3 6 2 3 6 10 3 7 25 4 3 3 3 2 2 1 2 1 2 1 1 2 4 4 5 3 2 3 5 2 2 8 9 6 6 8 18 11 10 13 10 4 3 4 4 3 4 10 2 1 2 3 3 5 18 38 13 17 17 14 28 16 14 5 4 11 17 17 6 4 2 1 1 2 2 11 15 2 2 1 1 1 1 0 1 1 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 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 2 2 2 3 6 2 6 11 6 5 3 2 1 1 1 2 3 11 3 2 1 1 1 1 1 2 1 2 3 5 9 10 11 14 92 25 6 2 2 1 1 1 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 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 d 1H J 19 | 81 80 dd 1H J 18 81 | 78 78 t 1H J 63 | 69 69 d 1H J 81 | 42 41 d 2H J 62 | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2csc3c(I)cnc(N)c23)ccc1N | ir: 6 6 1 15 10 16 6 8 5 9 5 5 4 4 4 4 8 5 9 11 3 3 4 8 3 2 2 3 6 2 2 1 2 1 1 2 4 5 4 7 14 8 4 2 4 1 2 3 2 1 2 2 2 7 11 15 9 2 2 2 1 2 3 5 4 3 6 10 3 7 5 1 1 2 9 3 3 7 3 1 1 1 1 0 0 0 1 3 1 1 2 1 20 1 1 1 9 1 1 1 18 2 1 2 1 1 1 1 1 1 1 1 2 3 2 1 0 2 1 1 1 1 3 3 0 2 2 2 1 17 2 1 1 1 1 0 0 1 1 2 7 2 4 17 0 2 2 4 0 3 13 91 37 24 8 20 80 100 6 2 1 2 1 1 17 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 1 1 0 1 2 2 3 3 10 8 2 8 3 2 1 1 1 1 1 1 1 1 1 1 2 1 17 46 2 1 0 1 1 1 1 1 1 6 8 58 16 5 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; 1HNMR: 84 84 s 1H | 75 75 s 1H | 73 73 dd 1H J 16 82 | 71 71 d 1H J 17 | 68 68 d 1H J 82 | 63 63 s 2H | 40 39 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(F)C(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1 | ir: 11 6 4 4 10 29 11 9 12 10 20 10 11 5 3 5 18 10 13 8 10 5 7 9 7 2 6 6 4 4 8 9 4 6 3 6 5 2 2 4 3 0 2 6 13 2 3 8 6 5 28 9 5 4 18 100 39 13 4 5 5 26 4 5 3 1 4 7 8 12 7 4 3 7 9 18 3 3 6 6 3 2 9 8 2 2 6 23 9 13 7 7 4 6 43 22 8 44 18 37 53 31 11 8 2 3 4 5 3 4 6 3 1 3 8 6 9 6 6 6 3 6 8 7 6 7 7 5 2 44 21 4 2 3 4 2 3 5 12 20 4 2 3 15 32 9 8 46 19 15 9 10 14 8 4 2 3 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 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 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 2 2 4 4 2 3 4 4 1 3 6 6 6 6 9 16 6 60 55 42 11 11 6 4 4 4 4 3 2 3 3 2 1 3 3 2 1 3 3 2 1 2 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 87 87 s 1H | 81 80 m 2H | 77 76 m 2H | 76 75 m 2H | 73 72 m 2H | 58 57 m 0H | 57 56 m 1H | 53 52 dd 1H J 66 158 | 52 51 dd 1H J 68 158 | 43 42 m 2H | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC1=C(C(=O)OCC)SCCS1 | ir: 5 6 5 3 5 5 3 6 32 26 6 42 22 7 6 6 1 4 3 3 9 6 3 2 2 3 3 3 2 3 4 4 6 24 10 1 6 9 7 3 4 5 4 6 18 12 4 8 4 10 7 4 4 6 9 6 5 7 4 3 3 3 3 2 9 5 3 2 3 4 3 3 6 6 18 14 6 3 3 3 3 3 2 2 8 4 4 4 2 3 6 18 30 5 4 3 4 3 3 4 15 21 6 20 10 8 6 9 26 42 15 33 37 16 47 30 12 10 17 48 47 13 9 9 13 8 3 5 9 17 7 4 4 3 3 4 4 2 2 4 4 1 2 5 6 0 9 100 80 31 7 2 2 4 4 1 2 4 3 2 2 3 3 2 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 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 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 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 3 3 2 2 3 3 3 3 3 3 2 4 7 7 6 6 9 8 31 28 10 6 6 10 10 15 46 57 8 4 7 4 6 4 3 3 2 3 3 3 2 3 3 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 44 43 q 2H J 71 | 32 32 m 2H | 31 30 m 2H | 26 25 t 2H J 62 | 17 16 qt 2H J 62 77 | 13 12 t 3H J 71 | 10 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCNCC2)C[C@@H]1c1ccc(Cl)cc1 | ir: 5 5 6 8 3 4 4 14 4 7 4 7 3 13 6 4 3 1 2 5 6 3 2 6 7 11 6 2 3 15 5 14 12 12 7 8 5 4 4 5 2 1 2 1 3 8 5 7 4 8 8 9 8 25 66 67 11 17 9 7 6 0 4 5 9 5 4 9 5 11 5 6 6 3 4 3 2 2 1 1 3 1 1 2 2 2 10 5 3 3 3 2 8 13 8 11 7 10 8 4 3 8 7 4 4 4 10 3 9 6 4 15 28 31 14 27 19 19 11 9 7 4 6 11 8 18 21 16 27 27 14 5 2 5 11 6 7 6 3 1 2 2 4 2 3 11 28 100 26 20 8 46 18 17 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 3 2 3 4 4 8 3 4 15 12 30 34 55 19 9 4 5 2 2 2 3 1 2 2 1 1 2 2 4 2 6 11 23 12 6 3 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 m 2H | 72 71 m 6H | 43 42 dddd 1H J 18 27 45 64 | 39 38 dd 1H J 31 115 | 38 38 dd 1H J 28 107 | 37 34 m 4H | 34 33 dq 1H J 76 124 | 32 32 p 1H J 40 | 30 30 dddd 2H J 30 40 58 137 | 29 28 dddd 2H J 31 40 57 137 | 26 25 p 1H J 66 | 21 20 dddd 2H J 31 57 67 135 | 18 17 dddd 2H J 30 57 66 135 | 13 12 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCc1ccc(-c2ccc(CC)cc2)cc1 | ir: 1 0 1 2 2 4 1 1 1 2 0 1 3 3 2 14 16 1 1 1 1 2 3 1 1 0 1 1 1 1 0 1 1 4 2 2 2 0 1 3 5 2 2 2 2 1 2 4 5 3 2 16 56 74 53 44 42 32 9 4 2 3 1 0 1 2 2 0 8 12 3 1 1 2 1 0 1 2 1 1 1 1 0 0 1 1 3 2 4 5 34 9 3 2 1 2 2 2 15 2 1 2 1 2 9 9 4 3 3 1 1 5 8 9 3 2 2 7 8 6 10 4 20 6 2 4 2 5 2 2 4 1 1 1 1 1 1 1 1 1 1 1 3 19 31 23 29 5 3 3 1 22 6 10 2 2 1 1 1 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 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 1 2 3 1 3 4 4 5 2 3 4 2 3 6 7 17 16 14 35 100 49 20 5 5 3 3 4 2 4 1 1 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 4H | 73 72 ddt 4H J 9 31 81 | 27 26 m 4H | 15 14 m 2H | 14 13 m 4H | 12 12 t 3H J 72 | 9 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1(c2ccccc2Cc2ccccc2)CCN(C)CC1 | ir: 3 6 1 2 1 1 10 3 3 4 3 1 0 1 2 1 2 1 0 0 1 0 0 0 0 1 0 0 1 0 7 4 5 2 5 0 4 2 2 1 30 11 46 16 3 2 1 1 1 0 0 0 0 1 0 2 3 1 4 2 1 2 0 1 1 5 6 3 2 3 1 0 0 3 3 9 3 2 8 13 6 3 2 1 1 1 1 2 8 2 8 3 5 4 1 0 7 5 1 4 1 2 1 0 1 1 1 2 2 1 0 0 1 1 1 2 2 4 2 1 2 2 2 3 1 1 1 2 2 3 2 2 3 4 4 20 5 6 10 2 2 2 5 2 2 3 8 2 1 2 6 7 2 1 0 0 6 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 3 3 3 1 1 1 3 4 8 7 11 100 11 5 3 2 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 71 m 10H | 42 42 q 2H J 8 | 31 30 s 2H | 29 28 ddd 2H J 37 62 123 | 27 27 ddd 2H J 37 64 123 | 23 23 s 2H | 23 22 ddd 2H J 37 64 132 | 20 19 ddd 2H J 37 63 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1c(N)nn2cccnc12 | ir: 7 2 0 2 3 2 3 4 7 2 3 15 20 14 11 3 2 3 4 3 4 5 5 4 6 13 9 1 18 14 4 4 2 2 4 3 3 1 1 1 3 1 2 1 2 6 9 1 2 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 8 1 1 1 1 2 1 1 3 5 12 2 1 1 1 3 2 1 2 21 1 1 1 0 1 1 1 0 2 1 1 1 2 3 29 2 1 1 1 1 1 1 1 2 1 0 3 6 2 4 2 2 2 1 2 1 1 1 1 2 2 2 2 3 2 2 1 7 5 13 2 2 0 0 1 2 1 2 5 4 5 6 42 15 2 26 76 14 11 7 0 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 4 2 1 4 2 2 3 10 3 6 13 5 1 3 2 1 1 1 1 1 0 2 2 1 100 86 2 3 2 1 0 1 3 1 2 8 46 72 16 8 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 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; 1HNMR: 87 87 dd 1H J 13 68 | 86 86 dd 1H J 14 70 | 70 70 t 1H J 69 | 62 62 s 2H | 33 33 dt 1H J 66 132 | 14 14 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cc(C(=O)NC(C)(C)C)nn2-c2cccnc2)nc1 | ir: 1 2 5 20 11 10 6 2 0 3 6 2 2 3 7 5 8 5 4 1 0 3 4 2 0 34 82 19 14 6 4 5 13 12 87 16 8 7 6 3 3 7 4 1 2 9 77 12 3 2 3 2 8 10 8 9 6 4 2 3 3 11 18 14 6 5 3 2 5 10 12 2 6 6 17 2 4 4 12 2 3 3 2 2 2 3 1 2 5 7 2 2 4 4 2 10 6 4 1 2 14 3 2 2 4 2 1 2 4 2 3 6 33 4 2 3 4 5 2 4 9 15 12 7 4 5 3 8 15 8 16 14 7 5 2 7 8 36 20 51 18 8 100 16 5 3 4 46 11 31 5 16 9 9 11 4 2 1 7 5 6 8 4 11 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 7 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 3 2 5 3 3 2 1 2 3 2 1 3 4 5 2 23 5 14 23 25 21 7 4 3 3 2 1 2 3 2 2 3 2 1 1 2 3 2 3 4 3 4 21 59 23 6 2 3 2 2 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 90 90 t 1H J 16 | 86 85 m 1H | 85 85 ddd 1H J 14 21 36 | 79 79 dt 1H J 20 71 | 78 78 m 1H | 77 77 s 1H | 76 76 s 1H | 76 76 d 1H J 76 | 76 75 dd 1H J 36 72 | 23 23 d 3H J 9 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCSc1nc(=O)n(C[C@H](OCOC)C(=O)OC)c(=O)n1Cc1ccc(Cl)cc1 | ir: 9 14 10 10 7 12 16 7 0 6 12 14 9 10 25 6 4 13 18 6 5 6 6 2 1 5 6 2 3 9 12 9 3 7 8 3 9 8 6 2 3 7 5 3 8 12 10 13 6 9 14 98 66 54 73 26 10 8 6 1 9 10 8 11 8 9 28 8 11 12 9 11 9 12 10 5 8 11 7 9 23 8 3 2 5 6 4 3 6 5 1 2 10 17 8 11 6 9 6 5 12 5 2 6 9 6 2 7 12 11 4 7 9 4 1 6 10 5 3 11 8 6 9 18 15 12 7 13 21 14 13 7 10 4 2 7 7 5 17 11 9 2 3 15 18 8 13 93 10 4 6 100 61 8 4 7 15 9 37 3 4 3 3 5 3 1 3 5 4 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 1 4 5 2 1 4 5 2 2 5 5 2 2 5 5 2 2 5 5 1 2 5 4 1 2 5 4 1 2 5 4 1 3 6 4 1 3 6 3 1 3 6 3 0 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 7 5 2 3 6 8 6 6 7 5 2 10 8 12 7 10 25 16 38 30 10 8 11 8 7 4 1 5 7 3 1 4 5 2 1 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 74 73 m 4H | 50 50 t 2H J 8 | 50 49 t 1H J 47 | 47 46 d 1H J 33 | 46 45 dd 1H J 48 123 | 45 45 d 1H J 33 | 41 40 dd 1H J 47 122 | 37 37 s 2H | 33 33 s 2H | 31 30 q 2H J 62 | 13 13 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c2c(c(=O)n1-c1ccc3ccccc3c1)[C@@H]1CC[C@@]2(C)C1(C)C | ir: 8 10 0 3 7 5 1 6 11 3 18 7 12 4 3 4 6 2 0 4 6 4 1 7 6 4 3 15 7 1 1 5 5 4 2 10 35 4 5 9 12 1 45 12 7 4 13 9 4 0 4 7 5 8 22 32 8 1 5 8 11 17 6 8 6 5 6 16 5 14 19 12 7 2 10 12 4 2 6 9 1 4 6 5 7 4 5 5 2 6 6 16 5 4 11 11 10 17 9 7 3 3 9 5 12 4 8 6 8 8 9 4 4 5 6 4 4 6 7 5 2 7 8 3 8 8 9 6 4 11 7 4 1 15 10 37 7 10 7 9 13 5 7 2 3 6 5 11 23 7 5 2 4 36 7 51 11 47 17 3 3 6 4 1 3 6 3 0 5 5 3 0 3 6 3 0 3 5 3 0 3 5 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 1 1 4 4 1 2 4 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 0 3 5 3 0 3 6 3 0 3 5 3 0 3 5 2 1 3 5 2 1 4 5 2 1 4 4 2 1 4 4 2 1 4 4 1 2 4 4 1 2 5 4 1 2 5 4 2 4 6 4 1 3 6 6 3 3 8 4 4 11 11 27 5 36 100 33 15 22 7 5 2 4 5 3 1 4 5 2 1 3 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 84 83 m 1H | 78 78 m 3H | 76 75 dd 1H J 22 82 | 75 73 dddd 2H J 13 68 81 244 | 32 31 s 2H | 30 29 ddq 1H J 15 45 74 | 20 18 dddd 2H J 62 81 122 372 | 18 16 m 2H | 11 11 s 2H | 10 10 d 3H J 14 | 10 9 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(Oc2ccnc(Nc3nc(C)cs3)c2)c1 | ir: 5 2 5 2 6 11 2 6 3 3 10 9 5 2 2 2 3 5 2 3 2 2 2 2 2 6 15 6 3 5 12 7 11 6 2 1 2 2 4 3 3 3 2 2 3 4 2 9 23 9 2 0 2 2 3 3 2 3 1 0 1 1 3 4 4 2 5 16 39 17 19 18 4 5 3 5 7 7 11 7 2 1 1 1 1 1 1 0 1 2 2 2 1 1 1 2 3 3 5 14 14 17 7 20 26 23 19 13 8 4 0 2 4 7 2 4 2 5 6 6 7 11 10 7 9 5 3 3 3 1 1 1 1 3 9 31 14 3 16 11 7 7 2 3 3 4 16 28 5 3 3 9 4 11 5 2 1 1 2 1 1 0 4 4 1 0 2 2 1 27 12 2 1 0 1 5 22 5 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 1 2 2 2 1 1 1 1 2 3 2 2 4 6 8 11 9 22 33 100 45 20 9 8 3 2 2 1 2 1 0 0 1 1 1 1 1 2 2 4 6 3 4 6 26 22 10 4 2 1 1 1 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 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: 86 86 s 1H | 81 81 d 1H J 51 | 77 77 ddd 1H J 9 21 79 | 74 74 t 1H J 20 | 74 73 t 1H J 80 | 70 70 ddd 1H J 10 18 80 | 68 68 d 1H J 22 | 67 67 dd 1H J 22 51 | 63 63 s 1H | 39 39 s 3H | 23 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(OC)c3c(c(-c4ccsc4)c2cc1OC)C(=O)OC3 | ir: 18 10 4 7 11 7 0 5 9 4 5 6 10 8 19 9 7 4 16 10 8 4 3 6 7 3 3 6 8 6 5 15 17 4 5 16 7 1 3 14 18 25 16 16 12 6 20 7 5 6 7 13 9 4 11 15 9 6 13 12 11 4 12 15 13 9 6 26 68 100 17 5 6 3 6 6 5 3 5 5 3 4 7 11 17 3 6 7 8 9 6 7 10 7 9 11 17 4 6 5 4 12 18 12 2 7 9 6 2 3 6 3 0 5 7 5 2 6 30 10 6 7 16 50 6 6 11 10 8 8 19 13 73 21 36 13 2 5 5 3 4 4 4 23 65 60 9 3 6 81 18 8 29 13 8 3 10 35 26 7 7 8 5 1 3 7 4 0 3 7 3 0 3 6 4 1 4 6 3 0 4 6 3 1 4 6 2 1 4 5 2 1 4 5 2 1 5 5 2 2 5 5 2 2 5 4 2 3 5 4 1 2 5 4 1 3 6 4 1 3 6 4 1 3 6 3 0 3 6 3 0 3 6 3 1 4 6 3 1 4 5 3 1 4 5 2 1 4 5 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 4 1 3 5 5 2 4 6 4 1 3 9 6 1 4 7 4 2 8 12 23 12 19 94 48 81 62 60 12 9 6 9 6 3 5 5 3 2 4 5 3 2 4 5 2 2 4 5 2 3 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 78 78 s 1H | 77 77 s 1H | 76 76 t 1H J 17 | 75 74 dd 1H J 16 53 | 74 73 dd 1H J 18 53 | 54 53 s 2H | 42 41 s 3H | 39 38 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nccn1CCCNC(=O)c1cc2ccccc2[nH]1 | ir: 6 8 9 9 3 2 2 1 1 1 2 3 1 1 2 8 4 1 2 2 5 2 2 3 2 1 0 0 1 0 1 1 2 1 2 10 3 1 4 6 6 12 100 22 6 8 8 1 2 1 1 1 1 1 1 0 1 1 2 2 1 1 2 1 1 0 1 1 2 2 0 1 2 4 3 4 5 1 1 1 6 4 1 3 5 2 3 1 1 1 3 2 2 5 8 11 9 2 2 2 4 6 18 5 2 40 7 7 8 4 3 7 5 3 7 6 6 6 4 5 6 5 3 3 3 2 1 1 3 6 5 6 7 18 12 7 5 5 3 5 4 6 4 2 3 2 1 1 0 1 4 7 1 4 11 14 5 1 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 2 2 3 3 2 7 6 2 3 3 3 1 2 6 4 11 10 8 24 14 27 13 6 3 1 1 1 1 1 1 0 0 1 0 0 1 1 1 1 3 4 6 13 19 8 14 9 5 2 2 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; 1HNMR: 99 99 s 1H | 77 76 m 2H | 75 74 m 1H | 72 71 m 2H | 70 70 d 1H J 21 | 70 69 dt 1H J 8 39 | 69 69 d 1H J 40 | 41 40 td 2H J 9 66 | 34 34 td 2H J 42 53 | 25 24 s 2H | 20 20 tt 2H J 52 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(CCC)C1Cc2cc3c(cc2C1)C(=O)N(Cc1ccccc1)C3=O | ir: 2 5 10 12 5 3 4 2 1 4 6 3 3 6 8 2 1 1 1 1 4 5 2 6 2 2 2 1 1 4 9 3 2 4 16 2 3 6 3 30 92 70 14 4 6 6 16 22 5 5 3 2 1 2 1 1 5 7 2 2 1 1 2 4 5 6 4 3 17 9 9 4 4 4 3 3 2 3 4 1 2 3 13 4 5 6 12 4 6 13 3 19 5 11 1 2 2 3 6 2 3 2 1 2 2 2 1 1 2 4 1 3 3 4 0 2 6 4 5 31 3 4 4 4 8 2 2 2 2 2 1 3 8 4 71 41 6 5 10 3 4 2 7 8 5 2 5 2 1 1 1 6 6 8 100 20 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 2 1 2 3 2 3 2 3 2 1 2 4 3 6 15 4 9 85 28 10 4 3 2 1 1 1 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 79 d 2H J 9 | 74 72 m 5H | 50 50 d 2H J 8 | 33 32 m 3H | 30 29 m 2H | 26 25 t 4H J 66 | 15 14 dtd 4H J 66 77 143 | 10 9 t 6H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Oc1ccc(Cl)cn1)[C@H]1CCNC[C@@H]1c1ccc(Cl)cc1 | ir: 2 2 2 12 13 2 1 2 3 4 4 2 3 3 3 3 6 7 2 2 3 5 7 2 1 1 2 2 2 2 2 6 9 31 18 12 10 3 2 2 2 1 3 7 5 6 13 19 14 6 6 7 25 24 10 4 9 3 2 5 6 1 2 3 2 1 2 3 12 20 45 9 4 5 4 3 3 2 3 3 1 1 3 3 2 3 9 5 2 2 6 2 2 3 19 7 3 7 5 3 2 2 7 3 2 2 3 4 4 27 5 4 0 4 8 62 100 6 13 8 3 2 6 3 4 3 4 16 10 4 3 2 2 3 6 5 6 96 4 2 2 2 2 2 2 3 19 14 27 6 2 5 11 3 2 2 2 3 10 13 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 3 3 3 2 2 4 4 2 3 6 15 15 31 21 10 7 8 7 3 2 2 4 2 1 2 2 1 1 2 2 1 4 12 28 4 3 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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; 1HNMR: 83 82 d 1H J 19 | 76 76 dd 1H J 19 85 | 73 72 m 4H | 69 69 d 1H J 85 | 45 44 m 1H | 32 31 ddd 1H J 19 52 128 | 30 29 m 2H | 29 28 m 2H | 23 22 tt 1H J 43 51 | 22 21 m 1H | 19 18 dddd 1H J 26 51 77 130 | 17 16 dtd 1H J 24 50 134 | 14 14 dd 3H J 15 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C[C@@H]1CCCN1C(=O)CC#N | ir: 2 3 3 2 4 5 6 5 5 9 3 2 3 2 3 2 2 1 5 3 2 3 3 4 2 2 2 2 2 8 6 2 5 4 6 4 14 4 5 4 18 24 9 3 17 11 8 2 5 2 3 4 6 16 41 11 14 19 13 3 4 3 9 1 4 4 6 2 4 14 5 2 4 3 10 2 3 3 9 1 2 2 1 1 2 2 1 2 4 3 3 4 3 3 1 3 6 4 1 10 4 3 11 76 26 14 10 4 13 7 7 19 3 6 7 6 9 10 5 12 8 13 19 4 11 10 3 3 2 2 1 2 6 5 7 26 8 5 1 3 3 3 11 40 35 4 2 12 29 9 6 9 16 34 13 3 3 1 1 3 2 3 14 3 1 2 1 2 2 10 2 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 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 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 2 1 4 4 2 6 5 3 14 11 7 8 9 8 10 11 42 49 33 100 72 24 7 4 4 4 2 2 2 2 2 1 1 2 1 1 1 11 7 1 1 1 1 1 1 1 1 1 1 11 47 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 81 s 1H | 74 73 m 4H | 71 70 m 3H | 70 70 m 2H | 63 63 s 2H | 46 45 dd 1H J 61 144 | 43 42 m 1H | 42 41 dd 1H J 62 145 | 37 36 m 1H | 36 35 m 3H | 24 24 s 2H | 20 20 m 1H | 19 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Nc1ccc(-c2nc(-c3cccc4[nH]ccc34)no2)cc1C(F)(F)F | ir: 6 4 5 10 7 7 6 3 7 8 7 8 1 6 10 12 13 8 7 4 8 33 100 69 17 5 3 3 2 3 3 1 1 29 2 4 2 2 3 6 6 9 3 3 4 4 5 17 15 12 2 3 2 2 3 1 1 3 1 5 6 33 8 0 2 3 2 1 2 2 1 1 5 17 30 6 3 3 7 5 6 6 2 2 2 3 1 1 2 5 3 2 4 4 3 6 8 14 10 32 2 18 9 4 4 3 3 4 10 14 4 11 9 8 4 3 5 4 15 5 6 6 10 7 56 17 10 15 13 9 3 4 14 4 5 4 4 5 35 7 23 15 6 6 11 10 7 16 10 48 51 22 17 69 14 9 26 3 3 11 8 1 1 3 3 2 4 21 3 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 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 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 3 3 1 1 2 1 1 2 3 2 1 5 9 3 4 7 4 11 36 28 62 22 15 12 4 2 1 3 3 2 1 2 3 2 3 4 3 2 4 2 11 24 39 47 24 31 11 6 5 1 2 7 2 1 1 2 1 0 2 2 2 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 91 90 d 1H J 66 | 84 84 dq 1H J 13 25 | 80 80 m 1H | 78 78 dd 1H J 21 81 | 76 75 dd 1H J 80 94 | 74 74 dd 1H J 14 80 | 73 72 dd 1H J 37 66 | 70 70 d 1H J 36 | 70 70 d 1H J 80 | 53 53 d 1H J 68 | 37 36 dq 1H J 63 128 | 12 12 d 6H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 | ir: 2 2 1 3 6 11 8 4 4 5 2 12 11 40 11 3 4 5 6 5 4 3 2 4 3 5 5 2 1 3 2 3 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 2 24 23 28 4 1 2 1 1 3 1 1 14 2 2 2 1 4 2 3 2 3 1 1 0 0 1 1 1 1 2 1 1 0 1 2 0 0 1 3 11 3 6 4 1 1 2 6 3 3 3 4 4 22 0 1 1 1 0 3 2 1 1 1 2 4 1 2 2 11 4 7 2 2 3 2 5 2 1 1 1 1 1 0 1 4 3 19 17 2 10 3 1 2 2 7 4 3 4 24 23 12 21 8 3 5 1 1 1 48 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 15 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 1 2 1 1 1 1 1 1 2 4 4 8 5 14 19 7 2 1 5 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 10 8 6 100 26 34 8 4 4 3 1 1 1 1 1 0 1 1 1 1 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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; 1HNMR: 87 86 s 1H | 78 77 m 2H | 75 74 d 1H J 22 | 73 72 ddd 1H J 21 35 77 | 72 71 m 2H | 70 70 dd 1H J 21 81 | 67 66 t 1H J 58 | 42 41 q 2H J 66 | 40 39 d 2H J 59 | 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. |
CCN(CC)Cc1nc(NC(=O)c2ccccc2)sc1C(=O)NCc1ccccc1 | ir: 2 3 1 4 8 12 7 3 10 6 13 8 11 17 9 7 2 2 3 4 5 5 3 2 2 1 5 7 11 7 18 11 40 13 5 6 7 4 4 20 31 22 23 9 4 3 1 2 2 2 3 2 3 4 3 3 1 1 2 2 2 1 2 7 3 7 3 7 8 33 8 4 6 1 2 4 2 2 6 13 4 4 11 3 2 2 8 5 2 20 2 2 1 1 1 6 1 14 3 2 2 2 3 5 5 1 1 1 1 2 1 1 2 1 0 5 9 18 14 12 6 9 6 8 3 6 6 2 3 3 1 2 5 6 9 16 4 19 59 19 17 20 31 21 14 95 7 6 6 6 2 7 2 1 1 2 1 0 1 1 0 0 0 0 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 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 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 1 2 4 2 1 2 4 11 2 2 2 3 3 3 3 21 30 13 24 83 35 6 6 2 2 2 3 1 1 1 1 1 1 1 1 1 0 2 3 3 3 5 12 32 100 8 1 1 1 1 0 0 1 1 0 0 1 1 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 m 2H | 79 79 t 1H J 50 | 75 75 m 1H | 75 74 m 2H | 74 72 m 6H | 45 45 dd 2H J 8 51 | 40 39 s 2H | 27 27 q 4H J 67 | 11 11 t 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccnc1)N1CCN(c2cncc(-c3ccc(F)cc3F)c2)CC1 | ir: 4 3 5 10 6 4 1 3 6 9 3 4 6 4 2 3 7 2 0 6 4 2 3 6 12 3 8 12 6 4 6 9 20 33 23 23 7 2 5 11 10 17 79 35 18 17 7 3 3 1 2 4 3 14 32 32 12 3 9 10 3 7 16 12 16 25 8 27 21 7 11 8 5 3 2 3 6 4 8 20 12 3 5 8 22 6 3 5 1 2 5 13 1 2 6 4 4 5 12 10 3 11 5 10 16 29 5 5 4 7 11 5 18 26 68 7 11 5 9 6 5 11 7 5 8 18 8 4 5 4 4 5 4 4 6 4 2 5 8 10 3 6 4 1 2 12 41 31 29 12 12 17 100 64 18 32 5 23 10 5 11 16 7 4 3 3 2 0 1 2 1 0 1 2 2 1 1 2 1 0 2 2 1 0 1 2 1 1 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 2 2 4 3 4 4 2 2 2 4 3 7 10 24 26 67 37 5 6 11 5 1 2 3 2 0 3 2 2 1 3 3 4 2 5 3 6 7 9 21 49 19 10 7 1 2 3 2 1 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 87 87 t 1H J 16 | 85 84 q 1H J 18 | 84 83 ddd 1H J 14 22 37 | 82 82 s 1H | 82 81 t 1H J 16 | 79 79 dt 1H J 19 77 | 77 76 dt 1H J 50 81 | 74 73 dd 1H J 40 78 | 72 72 m 1H | 72 71 m 1H | 71 70 ddd 1H J 27 80 107 | 36 35 m 4H | 34 33 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2ccc3c(C(=O)O)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1 | ir: 3 2 7 2 1 1 1 1 2 1 2 4 2 1 5 2 2 6 9 9 4 5 31 62 8 4 3 1 2 2 4 2 2 2 2 1 1 1 3 0 1 1 1 8 4 2 3 33 3 10 2 0 1 2 1 24 12 3 2 2 1 4 2 1 2 2 6 5 3 3 2 1 3 2 11 4 1 11 99 0 4 2 1 2 2 4 1 1 2 5 10 2 2 6 11 1 2 2 2 2 2 2 4 2 1 1 0 1 2 1 10 1 1 1 1 2 2 7 3 5 2 1 1 2 4 1 1 4 7 14 2 4 1 1 2 1 2 0 0 2 16 18 7 12 1 2 7 2 3 4 32 6 7 7 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 21 100 21 5 2 3 1 2 1 1 2 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 d 1H J 80 | 78 77 d 1H J 20 | 76 76 d 1H J 87 | 76 76 m 2H | 75 75 dd 1H J 20 86 | 75 74 ddd 1H J 14 22 75 | 74 74 m 2H | 72 72 m 1H | 20 19 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(NS(=O)(=O)c1ccc(F)cc1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 | ir: 6 6 5 6 13 7 16 10 26 10 11 10 25 8 4 3 3 2 4 9 4 4 23 3 2 1 2 2 1 3 2 2 4 4 5 25 10 5 9 6 5 8 6 6 10 8 10 5 2 4 10 12 11 91 58 88 14 3 20 15 10 3 2 4 10 23 41 17 18 10 10 5 2 0 3 4 10 4 17 9 4 25 21 69 94 14 11 16 27 10 3 5 8 11 35 16 38 7 8 8 15 12 35 17 20 19 16 23 20 8 14 12 7 8 20 25 11 19 6 10 4 4 5 33 14 8 4 7 7 6 8 9 3 7 5 3 2 1 2 1 1 2 2 3 5 25 25 21 16 10 4 3 9 3 2 2 1 1 3 3 12 3 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 1 1 1 1 1 2 3 2 2 3 4 3 0 11 42 88 81 55 5 13 11 9 1 5 5 2 2 2 3 1 1 2 4 1 2 4 10 24 100 41 5 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 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 m 2H | 73 72 m 11H | 54 54 d 1H J 99 | 38 37 dp 1H J 68 97 | 32 31 m 2H | 29 28 ddt 1H J 9 77 141 | 13 12 dd 3H J 14 66 | 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(CNc2nccs2)(C2CCCCC2)CC1 | ir: 7 6 6 4 4 2 1 3 2 6 8 4 1 2 1 1 1 2 2 2 2 2 2 3 3 5 9 5 8 7 5 5 2 3 4 14 33 11 9 8 4 4 2 3 5 6 2 3 8 4 5 4 3 8 5 5 2 4 7 3 11 22 25 10 3 16 14 4 3 2 1 1 1 1 6 5 1 1 1 0 1 1 1 1 6 15 7 7 6 10 7 13 7 20 40 10 0 3 7 9 10 21 5 4 7 3 2 6 7 15 23 30 35 62 65 29 30 19 19 31 4 22 33 15 20 30 15 13 34 38 35 27 9 5 10 5 4 4 7 3 4 4 2 2 5 3 9 4 2 2 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 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 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 3 3 6 13 12 12 5 24 10 16 29 15 7 15 12 24 28 100 25 20 14 12 8 4 3 2 2 1 2 1 1 1 1 1 1 1 2 3 4 14 22 6 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 d 1H J 46 | 66 65 d 1H J 46 | 59 58 t 1H J 47 | 38 37 ddd 2H J 35 62 125 | 36 36 d 2H J 46 | 34 33 ddd 2H J 35 62 126 | 19 18 ddd 2H J 35 62 136 | 16 16 ddd 2H J 35 62 136 | 15 14 m 3H | 15 14 s 10H | 14 14 dd 1H J 14 26 | 14 13 m 2H | 14 13 m 1H | 13 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1nn(-c2ccc(Br)cn2)cc1CCCO | ir: 5 2 12 23 10 8 6 4 6 3 2 5 2 6 4 4 1 2 3 2 2 4 10 17 7 18 12 4 4 12 8 4 2 5 7 3 22 40 8 7 6 10 3 3 2 3 1 1 2 3 6 2 8 0 97 13 12 7 3 5 2 3 6 10 17 11 18 12 9 12 6 5 5 5 5 4 8 5 4 5 7 7 13 22 33 55 32 69 94 25 23 24 16 15 2 7 5 10 5 2 4 7 13 4 5 3 2 5 9 4 15 14 30 15 1 2 5 10 11 17 8 24 2 9 12 44 30 6 2 5 2 17 20 3 13 5 6 3 20 100 29 17 15 9 3 2 9 14 5 53 10 6 5 0 2 8 35 7 3 9 10 71 5 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 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 2 1 1 4 4 6 2 4 5 5 7 3 7 4 6 5 15 20 21 21 18 37 44 26 31 61 42 8 21 64 23 8 8 6 5 5 3 3 3 4 4 2 5 2 4 2 2 4 2 3 4 3 2 1 2 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 d 1H J 18 | 84 83 d 1H J 84 | 83 82 dd 1H J 20 84 | 73 73 d 1H J 9 | 36 36 q 2H J 58 | 35 34 t 1H J 57 | 28 27 td 2H J 9 77 | 20 19 tt 2H J 60 78 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(C)(C#N)N1C(=O)C2=C3C(CCC2C1=O)CCN3C | ir: 10 6 3 5 9 4 0 6 10 7 12 7 8 4 5 8 9 3 2 8 8 4 3 7 8 3 3 8 9 5 3 8 12 3 3 8 6 6 10 10 12 3 5 10 7 4 6 29 25 40 26 8 8 5 7 14 8 2 7 8 5 5 14 10 6 21 10 11 4 2 10 9 11 5 16 11 7 10 8 8 4 3 7 7 12 3 8 6 3 3 6 10 3 3 7 8 4 5 8 8 5 5 13 8 4 10 9 5 3 6 10 13 14 9 10 6 3 8 10 7 7 8 12 17 10 7 13 10 11 40 23 12 11 14 15 8 5 7 7 3 2 6 6 2 3 6 5 3 56 21 7 1 5 7 100 5 34 44 4 2 4 6 4 1 3 7 4 1 3 7 4 0 4 7 3 0 4 7 3 1 15 6 3 1 4 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 0 3 7 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 2 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 5 5 3 3 6 5 3 6 8 6 4 6 7 6 4 5 6 12 8 16 15 19 7 9 9 4 2 5 6 4 1 4 6 3 1 4 6 3 2 4 5 3 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 1 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 6 4 1; 1HNMR: 38 37 td 1H J 10 51 | 33 33 ddd 1H J 61 80 112 | 32 31 ddd 1H J 62 81 114 | 29 28 s 2H | 28 28 ttd 1H J 10 35 48 | 23 21 dpdd 1H J 16 61 76 92 | 21 20 dddd 1H J 52 71 95 125 | 19 18 m 1H | 18 17 m 2H | 17 16 m 4H | 16 15 dddd 1H J 35 60 79 116 | 10 9 d 3H J 77 | 9 9 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)c1c(n2CC(C)c2ccc(F)cc2)CCN(C)C1 | ir: 0 4 3 8 1 1 2 1 1 2 10 1 1 1 8 2 3 1 3 1 2 0 0 4 0 0 0 1 1 0 0 1 1 4 7 0 1 2 2 3 1 1 1 1 3 2 1 0 0 1 1 2 10 100 12 23 5 2 1 2 1 1 2 11 6 5 8 7 15 2 13 23 4 3 3 7 0 0 3 41 7 2 2 3 18 6 1 3 15 10 4 4 1 3 1 5 21 14 14 1 3 4 6 1 2 3 2 3 13 4 2 1 4 3 3 2 0 5 4 4 4 3 1 3 3 8 15 3 2 2 6 2 5 12 2 2 1 0 0 1 1 1 1 1 1 2 4 36 11 6 1 0 27 2 2 2 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 1 1 1 2 2 2 0 1 3 7 3 8 10 14 13 49 87 62 11 4 0 4 2 2 0 1 1 2 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 m 3H | 71 70 m 1H | 70 70 m 3H | 43 42 dd 1H J 49 139 | 40 39 dd 1H J 50 140 | 39 38 m 2H | 33 32 m 1H | 31 30 m 2H | 28 27 dd 2H J 43 52 | 25 24 d 3H J 8 | 24 24 s 2H | 14 13 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CNC(=O)C(F)(F)F)c(C)c1C(=O)O | ir: 6 4 4 1 1 1 1 2 2 6 6 6 22 26 5 13 5 8 33 7 28 91 90 49 38 29 18 10 4 2 7 3 5 11 19 24 20 9 8 5 9 4 2 5 3 1 1 2 3 3 8 4 17 5 13 4 3 3 2 2 1 1 3 5 5 4 4 6 3 3 4 5 3 3 7 5 8 24 72 9 14 11 5 2 2 4 2 10 3 3 3 2 1 2 5 2 2 9 18 8 7 5 7 17 7 4 2 3 4 8 12 70 22 7 9 3 4 2 2 4 4 5 3 5 8 6 5 7 4 5 5 5 1 6 4 8 3 3 6 8 22 37 27 21 18 20 43 8 48 11 2 3 2 27 3 2 3 1 1 7 1 1 1 0 0 1 0 0 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 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 1 0 0 1 2 3 1 1 0 1 0 0 1 1 1 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 1 2 2 2 3 2 2 2 4 2 2 1 2 4 5 6 15 9 27 30 11 6 4 1 2 6 4 3 100 61 8 4 4 2 4 1 2 1 2 2 5 11 29 83 43 11 5 4 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 72 72 dt 1H J 9 78 | 71 71 dq 1H J 10 77 | 70 70 tq 1H J 17 49 | 48 48 dd 2H J 9 48 | 24 24 d 3H J 9 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(F)cc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1F | ir: 2 3 3 2 1 1 1 2 2 5 6 8 2 3 3 2 6 9 3 6 12 13 43 7 6 3 5 4 8 13 11 18 12 6 5 3 3 5 4 2 2 2 1 1 1 1 1 1 1 0 1 0 1 1 2 1 1 0 1 1 1 1 3 5 2 1 2 6 10 19 2 1 1 2 1 3 3 7 15 20 17 3 1 1 3 3 2 1 3 3 11 2 4 1 0 2 2 2 1 4 1 1 0 0 1 1 0 1 3 3 1 2 1 3 2 4 4 5 2 5 20 12 2 4 2 2 1 2 2 3 4 2 1 0 1 1 1 2 2 5 7 18 5 58 4 43 4 3 2 10 2 1 1 0 1 2 1 0 0 1 12 1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 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 1 1 1 1 1 1 1 1 1 2 2 2 3 16 6 3 7 30 9 2 2 0 1 2 1 0 21 100 9 3 1 0 1 1 0 0 1 1 1 3 3 6 26 6 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 70 69 m 2H | 67 67 d 1H J 82 | 43 42 dt 1H J 70 82 | 40 40 s 3H | 32 32 ddt 1H J 9 69 135 | 30 29 ddt 1H J 9 69 135 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccc(CBr)cc1Cl | ir: 1 1 9 3 1 15 2 2 6 13 12 2 1 2 3 21 3 2 1 1 0 1 1 0 0 3 11 2 1 1 2 3 2 1 4 8 1 6 20 2 1 1 1 1 1 1 1 0 1 1 1 1 1 3 12 0 9 5 1 1 1 3 2 1 3 10 13 49 4 2 0 0 1 1 1 1 1 1 1 3 2 5 3 19 7 21 100 16 2 2 5 26 12 7 4 2 2 3 1 1 2 2 1 2 2 8 50 25 7 4 1 2 5 3 0 1 2 1 4 4 10 12 4 3 10 2 1 1 1 1 1 1 1 1 0 1 2 3 14 1 2 1 0 1 1 1 1 2 2 12 2 4 2 22 1 1 1 1 1 2 9 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 1 1 1 0 1 1 1 0 1 1 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 1 0 1 1 0 1 1 1 0 1 2 4 1 1 1 2 3 3 2 1 1 1 3 14 15 15 27 24 89 7 6 3 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 78 78 d 1H J 90 | 77 77 dt 1H J 9 19 | 74 73 ddt 1H J 9 20 91 | 45 44 d 2H J 9 | 33 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nccc1-c1cc(NC(=O)N2CCc3ccccc3C2)ccc1OCCN | ir: 1 1 2 3 1 2 3 1 0 12 3 1 3 1 1 0 1 1 4 2 4 3 1 2 2 1 1 0 0 0 1 0 0 0 1 0 3 2 2 3 6 19 14 8 2 4 3 5 2 2 1 7 4 5 10 5 2 2 4 5 3 2 2 2 3 3 2 1 8 4 2 4 3 11 9 9 3 2 1 2 1 3 1 2 1 3 3 2 8 12 1 1 2 4 3 0 1 1 1 2 1 1 1 1 5 9 1 0 1 1 1 1 2 1 1 1 1 1 2 2 3 2 2 2 3 1 2 3 3 3 3 2 5 8 4 4 4 4 1 3 3 6 5 2 1 1 3 12 4 14 3 3 49 12 7 1 1 1 1 3 0 0 1 1 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 3 2 10 17 13 14 2 1 1 1 1 1 1 1 1 2 2 3 6 2 3 3 3 4 3 100 15 10 10 8 3 1 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 76 75 d 1H J 22 | 75 75 d 1H J 33 | 74 74 dd 1H J 22 90 | 72 71 m 4H | 70 69 d 1H J 89 | 65 65 d 1H J 33 | 46 46 d 2H J 9 | 42 41 t 2H J 40 | 38 38 s 2H | 38 37 m 2H | 32 31 tt 2H J 40 69 | 29 29 m 2H | 18 17 t 2H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCC/C=C1\SC(=O)NC1=O | ir: 3 2 1 2 2 2 0 2 3 1 1 1 2 1 1 3 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 3 7 4 3 5 3 2 3 3 2 31 100 55 26 8 4 2 1 2 2 1 1 1 3 1 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 26 13 4 5 6 9 6 8 5 1 1 3 2 2 4 12 15 12 7 8 4 5 2 2 2 1 2 2 1 1 2 2 1 1 1 2 2 1 2 7 23 32 3 2 1 1 2 2 1 1 2 2 3 4 4 22 92 43 7 3 2 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 1 3 3 2 1 2 2 2 2 2 6 11 2 3 4 3 0 2 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 3 7 3 3 7 49 71 5 15 4 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 88 88 s 1H | 67 67 tt 1H J 10 54 | 24 23 td 2H J 55 76 | 15 14 m 2H | 13 12 m 12H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc(N)cc(=O)n1-c1ccc(OCC(F)(F)F)cc1 | ir: 14 12 6 6 6 3 7 2 3 3 2 2 4 6 5 4 4 3 3 9 20 4 4 3 4 4 2 5 6 2 2 2 1 2 7 2 2 4 3 2 4 21 5 2 2 3 2 2 1 2 1 1 2 4 29 15 4 2 1 1 2 2 2 3 3 10 12 33 4 6 4 1 2 2 2 1 2 2 19 6 2 1 1 1 1 1 2 3 2 5 2 1 1 1 1 1 1 3 2 2 3 6 5 4 5 3 2 4 4 2 1 1 2 2 1 2 1 1 1 4 3 4 1 2 3 2 2 5 3 1 1 1 1 9 1 2 2 2 1 2 2 2 14 7 7 9 4 2 2 11 17 3 10 23 11 3 3 2 2 0 1 5 28 37 3 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 2 3 2 1 2 2 2 1 5 11 3 12 6 13 4 2 2 1 1 2 1 1 1 1 1 1 1 1 2 10 20 4 1 1 1 1 1 1 1 2 2 9 100 72 9 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 2H | 70 69 m 2H | 61 60 s 2H | 50 50 s 1H | 48 47 d 1H J 130 | 47 47 d 1H J 130 | 28 27 t 2H J 65 | 18 16 dtd 2H J 65 74 139 | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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