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COC1=C(c2c(Cl)cc(Br)cc2OC)C(=O)CC1 | ir: 10 8 4 3 0 2 5 3 7 6 3 8 6 7 6 6 5 9 12 3 1 2 6 5 4 3 3 8 2 3 3 0 1 3 3 5 5 3 5 4 2 3 2 1 1 4 2 0 1 14 23 60 8 4 4 8 5 9 3 23 3 1 7 15 54 91 98 34 25 88 10 5 4 3 3 4 3 4 3 1 2 2 1 2 2 9 0 2 6 6 3 10 5 8 37 4 2 2 2 2 2 2 4 9 41 6 0 1 4 2 0 2 5 6 29 2 4 4 4 18 29 7 2 3 9 36 4 3 4 3 3 3 4 3 1 2 23 27 1 4 3 2 5 16 44 12 5 3 4 1 2 2 3 12 43 91 5 1 2 5 9 1 1 2 1 0 1 2 1 0 1 2 1 0 2 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 3 3 2 3 3 3 3 10 7 6 2 4 4 7 17 100 42 12 60 50 14 6 2 5 5 2 0 2 2 1 1 2 2 1 1 1 2 1 0 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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: 75 75 d 1H J 22 | 72 71 d 1H J 22 | 39 39 d 6H J 81 | 28 27 m 2H | 27 26 dd 2H J 52 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ncnc2C(C)C)c1 | ir: 4 4 3 3 5 2 3 3 4 2 2 1 1 2 1 3 3 3 5 11 4 1 2 9 1 4 3 2 3 0 4 10 17 30 19 6 7 3 4 1 39 7 2 2 1 1 3 1 1 2 4 4 8 4 3 11 3 5 5 2 4 4 8 9 3 20 9 39 20 8 5 8 16 5 7 11 4 18 12 3 6 3 23 17 12 8 14 42 19 12 8 3 4 7 3 16 9 17 24 11 14 15 4 3 2 5 8 7 7 7 9 6 12 12 6 4 3 10 11 23 8 7 22 16 23 16 11 21 20 33 40 14 10 16 8 8 31 8 6 3 2 1 2 6 8 19 34 13 4 2 2 8 3 4 3 0 1 1 1 1 1 1 1 7 6 3 1 1 8 1 1 1 0 1 1 1 1 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 11 19 4 2 5 2 4 3 9 8 13 13 11 24 34 64 28 82 100 83 99 36 11 4 5 2 1 2 3 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 85 85 t 1H J 22 | 84 84 m 2H | 83 83 t 1H J 22 | 81 81 s 1H | 76 76 d 1H J 80 | 76 75 dq 1H J 11 80 | 39 39 s 2H | 32 31 p 1H J 68 | 23 23 d 3H J 9 | 14 14 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1=N[C@@]2(COC1)c1cc(Br)ccc1Oc1c2cc(N2CCOCC2)nc1F | ir: 3 2 4 3 4 1 3 3 1 1 1 3 1 2 1 2 4 5 3 2 5 5 3 3 7 6 5 4 2 2 3 2 3 5 2 2 2 5 2 4 1 1 2 2 2 1 2 2 1 3 2 4 5 8 5 2 6 2 2 2 2 3 2 2 4 5 7 4 9 5 1 4 3 3 4 3 2 1 1 2 1 1 1 2 2 2 4 1 1 2 2 1 1 1 2 1 1 3 3 4 2 1 1 1 1 2 1 1 0 1 1 2 3 1 1 1 0 1 2 1 4 6 1 1 3 2 1 3 2 2 2 4 3 2 1 2 3 5 4 3 3 8 16 17 6 4 13 4 26 18 12 14 7 4 2 2 1 2 1 2 16 4 13 3 1 2 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 3 1 1 1 1 1 0 1 3 5 7 8 9 10 10 2 1 1 1 2 2 1 0 2 1 1 1 2 2 3 3 36 4 1 1 2 2 2 2 2 3 23 100 30 3 3 1 2 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 74 73 s 1H | 70 69 m 1H | 44 44 s 2H | 43 42 m 2H | 39 38 m 2H | 38 38 dd 4H J 48 56 | 36 36 dd 4H J 48 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CI)cc1OC | ir: 0 2 4 2 2 3 4 2 1 4 4 2 3 7 4 3 1 4 5 3 2 7 5 1 2 3 4 3 9 19 34 8 2 10 7 2 6 4 5 5 5 4 3 1 2 4 3 1 2 5 3 4 15 78 35 16 9 3 4 3 4 10 15 14 13 21 9 44 58 7 2 1 3 6 5 1 3 5 3 1 3 4 2 4 12 20 35 10 5 8 9 10 4 5 2 7 7 4 2 2 4 5 23 7 5 8 13 5 4 2 1 2 3 2 1 2 5 4 1 4 5 2 2 3 6 9 11 9 6 2 1 2 3 1 1 2 3 2 1 3 3 2 3 18 4 2 2 4 7 100 12 17 6 6 13 6 3 1 2 3 3 5 5 4 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 3 2 1 2 3 3 1 2 3 3 1 2 4 3 5 8 6 3 2 3 6 5 12 14 9 49 75 54 10 10 7 7 4 3 2 2 3 2 2 2 2 2 2 2 2 1 1 3 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 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 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3; 1HNMR: 68 68 m 2H | 68 67 q 1H J 10 | 42 42 d 2H J 9 | 39 38 d 6H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Nc2nc(Nc3cccc(OCC(=O)O)c3C)ncc2Cl)c(NS(C)(=O)=O)c1 | ir: 2 2 1 9 5 4 5 5 3 6 1 5 5 5 3 4 6 5 6 14 45 36 21 8 11 14 17 16 7 2 2 5 5 2 8 9 5 4 6 14 6 12 28 16 9 2 7 16 20 6 3 6 9 7 15 18 5 4 6 3 3 0 1 2 3 1 1 2 13 5 2 2 1 1 3 3 3 4 11 10 4 2 4 2 6 8 5 3 23 1 4 2 2 3 3 1 3 7 10 5 42 7 17 10 3 6 5 2 5 7 2 2 1 2 3 4 4 2 2 3 6 6 4 5 5 4 7 2 1 3 3 3 25 4 3 21 12 6 1 2 4 2 7 23 4 8 8 12 1 4 5 13 15 12 8 7 50 53 8 4 8 3 2 0 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 2 1 1 0 1 2 1 0 1 1 2 3 8 8 9 8 11 20 11 1 2 2 3 1 5 13 55 71 31 13 6 3 1 3 2 4 2 2 6 4 11 78 38 27 100 20 7 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 88 87 s 1H | 85 84 d 2H J 95 | 77 77 s 1H | 73 73 dd 1H J 12 80 | 71 71 m 2H | 70 69 d 1H J 22 | 67 67 dd 1H J 21 85 | 66 66 dd 1H J 12 80 | 46 46 s 2H | 38 38 s 3H | 30 30 s 3H | 21 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)n1c(=O)ccc2c(-c3ccccc3F)nc(S(C)(=O)=O)nc21 | ir: 5 6 4 9 10 8 3 5 16 25 19 11 6 4 4 4 16 4 4 4 4 4 5 13 6 4 6 4 4 4 4 5 10 4 10 19 20 17 9 6 6 5 32 66 34 17 45 27 46 11 11 4 5 5 4 8 5 9 6 4 4 5 4 5 9 12 19 6 33 15 11 17 7 7 16 11 6 6 3 7 9 7 3 15 34 0 29 12 1 1 7 6 3 11 6 5 7 3 8 5 3 4 10 10 19 30 24 6 5 6 6 8 4 4 5 5 8 11 9 10 14 30 6 21 11 5 5 4 4 5 4 4 4 6 10 15 10 10 34 49 27 30 16 14 100 6 5 16 5 7 13 4 5 36 43 24 3 5 27 7 3 11 27 6 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 4 4 4 4 3 4 6 5 12 7 4 4 5 4 4 4 5 7 6 13 20 18 41 12 17 61 25 10 10 9 5 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 80 79 d 1H J 106 | 78 77 ddd 1H J 15 38 93 | 74 73 m 3H | 65 65 d 1H J 106 | 47 46 dtdt 1H J 16 53 68 84 | 35 34 s 2H | 19 18 dp 2H J 70 119 | 17 16 dp 2H J 70 119 | 9 8 td 6H J 15 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)C1(c2ccccc2)CC1C(N)=O | ir: 6 3 2 4 6 4 5 4 6 9 5 13 10 7 11 10 9 14 16 10 12 9 5 9 19 6 5 10 6 13 35 57 32 22 25 25 31 19 14 9 11 4 14 10 6 3 7 19 7 6 6 19 10 4 3 5 3 0 3 4 3 2 3 6 3 2 3 4 8 2 4 7 3 3 7 7 8 5 6 5 3 1 4 4 3 4 7 5 6 5 6 17 3 3 5 4 2 2 4 3 2 3 5 3 1 2 4 3 1 2 6 5 0 3 6 3 2 4 5 3 3 4 8 5 5 11 6 3 0 3 4 2 0 4 10 22 2 6 7 4 3 9 13 43 35 30 36 33 14 13 14 17 12 11 8 15 15 78 69 14 9 10 5 3 3 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 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 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 3 2 3 4 3 2 7 5 5 3 14 58 27 6 9 6 4 4 3 4 2 2 3 3 2 2 4 7 26 24 10 5 5 3 9 41 17 4 6 5 12 9 100 10 2 4 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 73 73 m 4H | 73 72 m 1H | 70 69 s 2H | 63 63 q 1H J 49 | 34 34 t 1H J 49 | 28 28 d 3H J 48 | 23 22 dd 1H J 49 92 | 20 20 dd 1H J 49 92 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2cc(OC)ccc2F)c(Cl)n1 | ir: 14 13 5 17 26 13 2 12 19 9 2 10 12 6 3 14 16 6 3 9 11 4 2 10 10 4 2 10 12 6 4 10 10 3 8 15 13 5 10 39 25 7 6 12 8 1 5 11 9 1 6 13 8 23 62 41 16 0 9 18 10 5 9 14 6 1 9 18 8 15 24 22 11 2 9 13 5 3 10 10 4 3 10 21 7 18 27 12 6 8 11 10 4 12 14 9 2 5 12 9 2 5 19 10 2 6 12 7 2 6 12 7 0 8 21 38 6 13 24 14 23 21 25 8 2 15 22 8 5 8 11 4 3 9 17 27 25 18 23 23 24 16 25 18 20 20 12 8 35 62 13 12 4 12 9 1 5 12 15 27 7 12 12 2 6 12 7 1 6 12 6 0 6 12 6 1 7 12 5 1 7 11 5 2 7 10 5 2 8 10 4 2 8 9 4 3 8 9 3 3 9 9 3 4 9 8 3 4 10 8 2 4 10 7 2 5 10 7 1 5 11 7 1 6 11 6 1 6 11 6 1 6 11 6 1 7 11 5 2 7 10 5 2 7 10 4 2 8 9 4 3 8 9 4 3 8 9 3 4 9 8 3 4 9 8 3 4 10 8 3 6 10 7 2 5 10 7 2 6 11 8 4 9 17 14 14 74 100 72 12 12 13 6 3 8 11 6 3 7 10 5 2 8 10 5 3 8 9 4 3 8 9 4 4 8 8 4 4 9 8 3 4 9 7 3 5 9 7 3 5 10 7 2 5 10 7 2 6 10 6 2 6 10 6 2 6 10 6 2 7 10 5 2 7 9 5 3 7 9 5 3 7 9 4 3 8 8 4 4 8 8 4 4 8 8 4 4 8 7 3 5 9 7 3 5 9 7 3 5 9 7 3 5 9 6 2 6 10 6 2; 1HNMR: 81 81 d 1H J 82 | 79 78 dd 1H J 19 83 | 72 72 m 2H | 69 69 ddd 1H J 27 36 82 | 40 40 s 3H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ccc(CNc2cccc(Cl)n2)cc1 | ir: 23 37 10 6 12 23 7 5 4 4 6 6 24 11 17 2 0 2 2 2 1 2 2 2 1 1 1 1 1 3 2 2 16 13 1 2 2 2 2 1 1 2 2 0 3 15 97 27 8 4 3 5 7 8 49 4 5 2 2 2 1 2 1 1 5 3 1 2 3 3 2 1 1 1 1 1 1 3 11 3 4 2 5 2 1 3 1 1 1 2 3 3 3 10 5 3 3 2 2 2 2 3 2 2 2 8 4 1 2 1 1 1 2 2 2 2 4 3 8 6 2 4 4 8 10 2 4 19 4 1 0 2 3 1 0 6 41 8 4 47 100 17 7 0 1 23 8 10 2 5 2 4 7 5 17 21 7 59 4 4 5 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 3 19 37 51 19 10 16 6 4 2 3 4 2 1 2 1 2 2 2 3 2 2 2 7 3 5 16 78 88 18 6 4 3 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 76 75 m 1H | 75 74 m 4H | 70 69 dd 1H J 11 75 | 66 65 dd 1H J 13 79 | 62 61 t 1H J 53 | 46 46 dt 2H J 8 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(C(=O)O)c(OCCCNC(=O)OC(C)(C)C)c1 | ir: 3 2 2 4 2 1 1 6 4 6 3 4 1 1 2 2 1 5 2 3 3 34 100 21 5 6 10 11 4 3 4 3 3 2 6 4 7 5 5 1 2 2 1 2 1 0 1 1 1 1 1 1 1 1 3 4 2 2 2 1 1 1 1 3 3 3 1 2 2 2 5 2 3 3 1 2 3 5 9 3 1 1 1 1 1 1 3 6 2 3 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 2 10 6 7 2 4 2 1 6 8 2 2 2 1 2 3 2 2 2 2 5 4 2 1 1 1 1 0 1 1 1 3 4 17 37 8 9 13 12 4 7 2 14 5 2 1 1 0 1 0 0 0 2 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 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 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 8 9 6 6 7 2 3 1 1 1 1 1 0 6 21 14 2 1 0 1 1 0 0 1 1 0 2 4 19 9 6 3 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 d 1H J 75 | 71 71 dd 1H J 21 76 | 69 69 d 1H J 22 | 51 50 t 1H J 49 | 41 41 t 2H J 59 | 33 33 td 2H J 49 59 | 25 25 s 3H | 21 20 p 2H J 59 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1cc(C(C)=NO)c2ccc(OC)cc21 | ir: 6 15 3 11 11 19 11 19 33 16 10 5 2 2 5 7 4 6 6 2 2 1 2 2 1 1 1 1 1 1 2 1 0 2 1 1 1 0 0 1 1 1 0 1 1 1 2 3 6 4 1 1 2 5 16 23 3 4 4 4 3 2 3 2 12 13 15 10 8 3 4 1 2 1 3 6 4 3 5 19 11 3 1 2 1 2 2 5 32 6 5 5 2 2 1 3 2 6 11 4 24 57 10 8 5 3 3 1 2 1 0 1 1 1 1 2 2 4 2 2 1 2 1 4 10 5 4 1 1 3 3 14 4 2 0 0 0 0 0 0 0 0 2 3 0 1 1 25 23 1 1 2 9 14 11 1 1 2 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 3 3 14 5 8 16 28 9 13 12 6 4 1 46 100 29 2 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 79 78 d 1H J 80 | 74 74 q 1H J 7 | 71 71 d 1H J 22 | 68 68 dd 1H J 22 81 | 41 40 qd 2H J 9 51 | 38 38 s 3H | 25 24 s 3H | 14 13 t 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2n[nH]c(=O)cc2Br)cc1 | ir: 4 3 3 3 3 7 3 4 5 13 4 4 4 3 3 4 4 3 3 3 4 3 3 4 3 3 3 4 3 3 3 4 6 3 3 4 4 11 3 4 4 4 3 3 3 4 5 4 62 18 5 12 4 2 11 6 4 2 3 5 3 2 3 5 4 3 7 28 12 10 5 3 3 3 3 4 3 3 3 4 3 3 6 4 3 3 4 4 5 17 4 4 3 3 4 3 3 3 5 7 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 7 4 3 3 3 4 4 5 5 21 4 3 4 4 3 2 16 6 3 3 3 4 3 4 6 13 4 3 4 6 5 10 5 5 4 5 4 4 3 3 4 3 3 4 9 14 0 100 13 4 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 4 4 3 3 4 4 4 4 10 15 7 10 5 7 4 3 4 4 4 3 3 4 3 3 3 4 3 3 4 7 5 5 10 13 60 12 4 3 3 3 4 5 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 77 77 m 2H | 74 73 m 2H | 69 69 s 1H | 23 23 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)N1CC(CO)(C(=O)O)C1 | ir: 5 10 2 8 10 7 13 8 10 17 7 18 20 15 10 12 8 9 9 6 16 11 25 25 83 100 100 22 6 22 14 27 8 5 6 4 3 3 3 48 74 18 6 2 8 8 4 3 4 4 2 1 1 3 2 0 2 5 4 4 3 5 6 3 2 7 6 6 6 7 7 8 3 3 3 8 39 27 28 16 10 15 6 2 3 3 3 4 9 9 3 9 8 18 20 33 53 47 41 11 15 16 17 7 4 5 4 28 19 8 4 4 18 19 6 2 3 4 9 24 11 4 5 4 2 4 3 4 7 7 2 2 1 2 8 16 6 2 2 3 5 14 18 12 9 27 18 10 8 31 20 6 6 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 2 2 2 1 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 2 1 2 2 3 4 3 4 3 2 3 3 9 23 15 12 27 9 15 25 70 90 19 7 8 16 35 10 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; 1HNMR: 74 73 m 6H | 52 51 s 2H | 43 42 d 2H J 113 | 42 42 t 1H J 52 | 40 40 d 2H J 115 | 39 38 d 2H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(N2CCC(Cc3ccccc3)CC2)c(=O)n(C)c1=O | ir: 5 4 5 7 22 17 14 7 12 2 4 4 10 3 2 3 5 2 3 9 18 28 6 6 3 2 2 2 5 5 4 14 5 3 3 3 5 5 5 8 84 3 31 10 3 6 3 6 7 3 13 81 14 10 2 4 4 0 2 4 4 1 2 4 3 3 2 5 10 6 6 4 6 3 3 3 2 2 5 4 7 9 4 2 2 3 7 3 5 8 5 11 9 4 4 3 1 10 20 4 6 7 4 5 14 23 14 48 14 10 10 17 19 42 16 4 3 11 8 8 5 4 7 3 4 9 7 3 4 6 4 3 9 6 12 18 4 57 9 5 9 18 64 13 14 8 13 2 2 3 3 2 9 94 100 5 2 0 3 17 21 4 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 1 1 1 2 2 2 1 2 2 2 3 3 2 4 7 3 3 2 4 5 6 5 5 7 26 19 17 56 14 4 3 2 2 2 4 3 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 73 72 m 3H | 72 71 m 2H | 36 35 m 5H | 35 34 ddd 2H J 54 80 114 | 34 33 s 2H | 26 26 dt 2H J 9 70 | 20 19 m 3H | 18 17 ddt 2H J 58 82 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(CBr)c1ccccc1 | ir: 0 1 1 1 0 1 1 1 1 1 1 9 10 2 1 1 3 1 1 1 1 3 1 1 1 1 2 1 2 3 23 15 3 3 3 8 50 7 2 11 40 78 29 1 2 6 6 0 1 2 1 2 1 2 1 1 1 2 1 0 2 2 2 1 2 2 14 4 5 5 6 4 2 4 2 6 5 3 5 12 1 2 2 1 1 1 1 1 2 7 11 4 3 2 1 3 15 4 2 4 13 11 3 3 2 7 4 7 15 16 6 9 5 3 0 4 7 7 18 7 4 7 3 3 2 8 1 4 5 2 2 4 2 4 5 50 7 2 1 5 3 3 15 88 23 5 4 8 4 1 1 6 12 4 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 2 2 0 1 2 1 0 1 2 2 0 1 3 3 2 4 7 9 2 5 4 4 2 4 9 8 12 31 49 17 71 100 20 4 4 7 4 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 72 m 5H | 37 36 dd 1H J 43 111 | 34 34 dd 1H J 42 110 | 31 30 tt 1H J 42 61 | 19 18 dtd 1H J 62 77 140 | 16 15 dtd 1H J 62 78 141 | 15 14 m 1H | 14 13 m 1H | 13 12 m 4H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Nc1ccc(Br)c2ccccc12 | ir: 2 17 9 7 4 3 5 3 2 4 9 8 2 3 4 2 1 3 4 3 3 4 4 5 4 6 6 4 10 10 17 20 32 22 6 4 5 10 10 3 4 7 11 24 22 5 4 3 3 5 3 2 6 19 22 19 14 7 3 1 3 7 4 1 2 5 3 1 3 4 2 2 5 5 3 2 3 9 11 2 3 3 1 1 3 5 4 2 3 3 2 2 3 3 2 3 4 8 9 5 7 5 29 5 4 4 2 10 6 4 2 4 6 6 18 10 4 3 3 6 7 4 3 2 5 3 2 6 7 7 19 9 6 3 2 4 6 6 18 4 9 4 6 5 29 14 3 25 52 100 86 9 5 2 2 4 3 3 3 2 3 86 3 8 3 2 4 5 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 2 2 3 3 1 2 3 4 2 3 3 3 1 2 3 3 2 4 3 5 13 16 9 30 87 39 15 6 1 4 5 3 2 3 4 2 1 3 4 2 2 4 4 2 3 4 5 10 53 47 7 4 3 4 3 2 2 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 3 3 2 1 3 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; 1HNMR: 80 80 m 2H | 76 75 m 5H | 74 74 s 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2CNCC2Nc2nc(C)nc3c(C(N)=O)cccc23)cc1 | ir: 0 0 0 0 1 1 2 1 1 1 1 1 3 3 1 2 3 7 4 3 3 6 2 1 1 3 3 6 3 2 2 13 9 11 4 2 1 4 3 2 7 10 4 5 2 10 24 7 3 1 1 1 6 2 12 34 8 2 2 1 4 2 1 2 3 3 3 2 2 3 1 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 2 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 2 2 2 3 5 8 11 5 7 7 5 1 2 2 2 3 6 6 2 1 2 3 1 2 1 1 0 1 1 12 2 1 2 2 2 3 5 2 0 0 5 11 1 2 5 2 8 1 4 29 1 1 1 3 15 8 5 3 1 1 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 1 1 1 1 1 0 1 2 3 10 8 2 1 1 1 0 0 0 0 1 0 0 0 1 0 1 2 8 6 16 2 1 2 2 5 42 8 3 0 0 100 6 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 dd 1H J 11 99 | 82 82 s 2H | 81 81 dd 1H J 11 86 | 75 74 dd 1H J 87 100 | 72 72 d 1H J 64 | 71 70 m 2H | 69 68 m 2H | 46 45 tt 1H J 20 62 | 38 38 s 2H | 34 33 m 2H | 31 30 m 4H | 26 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1S(=O)(=O)c1ccc(Br)s1)CCN(C)CC2 | ir: 6 10 3 3 1 2 5 6 15 7 5 23 8 12 15 14 6 4 2 2 2 1 5 3 6 2 8 12 3 2 3 12 5 3 5 3 13 2 3 2 1 5 3 1 1 1 1 2 1 1 1 1 2 1 2 3 3 1 9 22 28 9 7 12 6 9 7 18 13 61 13 1 4 5 8 29 9 16 5 21 8 3 8 91 3 23 10 33 5 9 2 7 15 26 6 9 9 19 4 2 11 16 5 3 3 2 1 4 4 2 2 4 4 10 2 6 3 3 10 10 8 3 1 2 2 3 1 4 2 3 2 2 2 3 2 2 2 1 1 3 6 5 1 1 2 1 15 25 3 1 1 3 2 1 19 4 1 1 1 2 1 0 6 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 3 4 2 3 2 4 3 6 14 6 5 100 20 35 6 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 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 m 1H | 75 75 d 1H J 78 | 72 72 d 1H J 80 | 69 69 d 1H J 8 | 38 37 s 3H | 29 28 m 9H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)C(C)C)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 | ir: 3 2 4 7 12 6 7 9 5 3 4 6 2 6 8 13 7 3 1 1 1 3 2 2 3 1 2 2 2 3 2 6 15 19 23 10 13 13 7 6 14 10 6 5 3 2 2 2 4 2 3 1 15 100 69 28 15 3 3 4 2 3 2 6 11 11 13 8 10 7 9 5 3 1 3 2 2 3 5 6 5 32 5 19 10 11 8 16 11 11 7 2 7 25 7 14 3 10 38 27 9 3 1 7 5 7 4 5 10 10 8 25 19 4 5 11 7 8 9 4 5 5 6 10 6 10 18 15 7 3 4 4 1 1 1 2 1 1 1 3 15 22 3 5 9 39 51 17 16 8 5 8 10 8 3 9 8 34 5 4 3 39 27 0 2 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 1 2 2 1 0 2 4 4 3 6 12 12 8 37 37 50 41 10 3 4 3 2 2 2 1 1 1 1 1 1 1 1 0 2 2 3 8 9 16 8 7 5 7 3 4 4 1 1 1 1 1 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 91 90 t 1H J 57 | 80 79 dq 1H J 10 71 | 79 79 t 1H J 22 | 78 77 m 2H | 75 75 dd 1H J 71 106 | 74 73 m 4H | 69 69 dq 1H J 15 71 | 46 45 dt 2H J 9 58 | 32 31 dt 1H J 86 172 | 24 24 t 3H J 12 | 13 13 d 6H J 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc2c(Cl)c[nH]c2c1 | ir: 4 3 7 5 4 3 2 3 4 4 3 4 4 5 9 4 7 3 2 7 16 41 17 12 3 5 7 100 19 4 4 3 3 4 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 6 4 3 3 3 3 3 3 3 3 3 5 14 5 5 3 3 3 5 3 3 37 0 6 30 17 3 4 4 3 4 7 5 4 3 4 3 2 3 4 3 3 6 6 4 3 3 3 3 3 3 13 9 1 27 13 3 2 3 4 8 27 3 3 3 3 3 11 10 5 3 5 3 3 3 3 3 3 3 3 3 3 3 3 5 18 17 3 6 24 5 4 3 6 12 33 4 9 7 4 3 3 3 3 3 3 3 3 3 5 4 3 3 3 3 3 2 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 4 4 3 12 19 9 6 28 6 4 5 7 4 14 54 6 3 4 3 3 3 3 3 3 3 3 4 3 4 7 55 21 5 3 3 4 3 3 3 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 82 81 d 1H J 21 | 81 81 d 1H J 86 | 79 78 dd 1H J 22 86 | 77 76 d 1H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCCCNC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O | ir: 3 3 3 5 3 2 8 5 4 6 11 5 5 12 4 7 12 29 21 25 31 55 100 27 14 18 11 5 10 13 9 21 17 4 5 3 3 3 5 9 34 15 29 12 9 3 2 1 15 4 2 4 2 4 5 2 25 8 1 1 4 2 2 1 1 2 2 3 4 10 2 1 3 4 4 5 11 16 15 12 6 5 4 9 6 5 4 6 3 2 1 6 6 6 3 9 24 33 11 3 3 2 2 1 7 15 6 13 31 8 6 3 10 9 14 12 4 7 14 13 8 14 8 2 5 2 3 3 3 3 6 6 2 3 12 10 2 2 3 6 4 11 20 51 20 9 29 10 14 17 7 5 3 1 1 2 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 2 1 1 2 2 2 3 2 1 2 3 5 7 10 5 11 26 28 5 9 15 32 40 30 27 11 20 9 3 3 3 1 1 2 3 2 2 10 6 10 10 11 10 11 6 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 88 87 d 1H J 17 | 82 81 d 1H J 73 | 81 80 t 1H J 54 | 76 76 t 1H J 19 | 74 73 m 2H | 73 73 m 4H | 72 72 m 1H | 34 33 m 2H | 24 23 m 2H | 17 16 m 3H | 17 16 s 2H | 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(Nc2nc(Cl)ncc2F)CC1 | ir: 10 16 8 10 7 16 18 15 3 8 10 7 2 2 2 5 2 0 3 1 1 1 0 1 1 0 1 5 1 0 1 1 2 1 1 2 4 21 34 9 2 8 6 3 1 0 1 1 1 1 1 1 1 2 1 1 2 4 2 3 1 2 1 1 1 0 1 1 2 2 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 7 1 2 1 1 0 0 1 1 1 0 1 0 1 1 1 1 6 1 2 2 3 3 3 10 4 7 12 2 2 2 2 4 6 2 3 12 12 5 10 12 4 3 6 3 4 1 1 2 3 3 4 10 2 0 7 100 3 2 0 0 1 1 1 4 54 31 28 8 1 9 9 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 1 1 1 1 1 1 2 2 2 1 1 1 0 1 3 2 7 12 2 1 1 0 1 1 0 0 1 0 0 0 0 0 0 1 0 0 1 1 1 4 4 3 4 8 18 58 16 2 2 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 141 | 57 56 dd 1H J 48 84 | 41 40 dp 1H J 48 84 | 37 37 ddd 2H J 59 86 130 | 34 33 ddd 2H J 59 86 128 | 22 21 dddd 2H J 48 59 86 132 | 19 18 dddd 2H J 48 59 86 132 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1Cc2ccc(C(=O)OC)cc2C1=O | ir: 16 21 10 12 10 22 11 7 6 13 35 40 32 7 14 7 5 7 6 4 5 6 6 5 4 7 7 5 21 6 16 9 4 6 5 6 11 8 5 4 5 12 11 4 4 8 6 5 4 6 5 5 6 25 40 10 5 6 5 5 14 6 5 4 27 8 7 10 26 8 4 5 6 7 10 11 6 8 16 6 5 5 4 4 5 5 6 11 8 7 38 7 9 11 7 12 10 8 4 6 8 5 62 12 6 5 4 4 7 6 3 9 34 15 11 33 38 11 24 13 7 23 16 36 17 29 18 18 12 12 48 15 5 8 9 6 17 26 8 5 4 15 16 0 100 4 41 20 65 7 6 23 7 6 5 32 5 4 4 5 5 3 7 10 5 3 4 6 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 4 5 5 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 4 4 4 4 4 4 4 4 6 5 5 5 5 5 6 6 6 6 9 16 11 11 22 16 11 26 61 42 21 9 6 5 6 5 4 5 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 4 3 4 5 4 3 4 5 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 5 4 3 4 5 4 3 4 5; 1HNMR: 83 82 d 1H J 21 | 80 79 dd 1H J 22 88 | 74 73 dt 1H J 9 88 | 43 41 m 3H | 39 39 s 2H | 33 32 ddd 1H J 9 70 146 | 30 30 ddd 1H J 7 68 146 | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1ccc(/C=C/C(=O)O)c(OCC2CCCCC2)c1 | ir: 2 3 3 2 2 3 3 3 2 3 3 5 5 4 3 3 2 3 3 3 3 6 17 7 5 3 3 3 3 2 2 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 2 3 3 3 3 5 3 5 3 3 3 2 3 3 3 3 3 6 4 5 5 4 4 4 3 3 3 2 3 3 6 13 6 7 7 4 3 2 2 3 3 3 3 2 2 2 2 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 4 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 2 3 2 3 2 3 10 3 3 3 2 3 3 3 5 7 4 3 3 3 3 4 3 3 2 2 2 3 3 6 3 3 2 2 3 4 3 2 2 3 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 2 3 3 2 3 3 3 3 3 4 3 2 3 3 4 2 7 7 5 20 6 4 3 1 3 5 3 0 100 30 5 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 95 94 s 1H | 78 77 m 2H | 68 67 dd 1H J 24 84 | 65 65 d 1H J 24 | 65 64 d 1H J 169 | 42 41 t 2H J 49 | 40 40 d 2H J 51 | 37 36 t 2H J 50 | 34 34 s 2H | 20 19 pt 1H J 51 64 | 17 15 m 4H | 15 13 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCCC12CCCN(S(=O)(=O)c1cc(C(F)(F)F)ccc1Br)C2 | ir: 3 5 4 4 3 5 5 6 21 3 0 8 4 8 14 14 19 3 2 2 3 1 1 2 2 1 1 7 21 94 7 1 1 3 4 20 4 2 5 2 1 1 1 3 4 3 1 2 1 3 3 2 2 3 40 5 9 2 4 2 3 3 3 7 4 23 18 13 15 9 2 2 2 4 2 4 2 2 100 4 29 4 3 10 30 18 19 14 67 12 39 5 3 7 3 5 7 6 13 19 6 3 4 2 1 2 2 2 3 2 4 3 15 27 23 4 3 4 3 5 3 5 3 2 1 2 6 24 3 5 16 4 3 3 4 4 2 3 23 2 1 1 1 1 1 2 2 2 23 3 3 3 11 50 11 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 1 2 1 1 2 3 5 21 8 3 24 21 12 1 1 1 1 1 4 1 1 1 1 1 1 1 2 2 1 2 2 1 2 11 21 28 8 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 dq 1H J 9 20 | 79 78 d 1H J 74 | 77 76 m 1H | 66 65 t 1H J 42 | 38 38 d 1H J 139 | 36 35 d 1H J 139 | 34 32 m 3H | 32 31 dtd 1H J 27 44 137 | 22 21 ddd 1H J 27 45 137 | 20 18 m 3H | 18 17 m 1H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1=CC2=Nc3ccc(OC)cc3S(=O)(=O)C2=C(O)C1=O | ir: 13 15 4 5 9 14 12 12 11 13 32 25 25 36 12 21 35 10 11 7 10 11 19 10 16 28 38 13 5 9 18 28 39 83 62 50 78 23 13 13 10 1 5 8 7 3 3 7 5 5 9 12 40 73 26 17 9 4 5 7 9 9 7 15 27 19 13 19 12 7 10 12 13 4 16 33 11 6 12 24 37 67 100 65 66 79 43 14 6 5 5 4 5 6 7 6 13 16 25 34 55 39 21 16 9 8 5 6 27 7 5 5 5 5 5 4 2 4 5 3 3 4 5 4 2 11 12 11 13 14 11 6 2 3 4 2 2 4 7 8 7 9 18 9 13 40 17 5 3 9 60 20 27 9 5 2 3 4 4 2 3 6 4 5 44 21 4 0 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 3 2 4 4 3 2 3 4 3 2 3 3 2 2 3 3 2 2 4 3 2 2 3 3 2 2 4 3 2 3 4 3 2 3 5 4 2 3 4 4 3 5 6 6 11 24 61 41 68 21 40 38 8 11 7 5 1 4 5 2 2 3 4 2 2 3 4 2 2 4 4 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 77 76 d 1H J 22 | 75 75 d 1H J 83 | 71 70 dd 1H J 21 83 | 68 67 s 1H | 39 38 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2c(C)cc(C)nc2n1Cc1ccc(CC#CO)cc1 | ir: 2 2 1 1 1 3 2 5 2 1 1 2 1 2 4 8 6 9 2 35 10 11 23 3 2 4 10 11 3 1 1 2 3 3 2 1 1 3 4 3 3 13 3 3 2 4 3 6 5 3 3 1 4 6 5 3 12 16 21 4 7 4 3 2 5 6 2 4 3 6 10 8 19 4 2 1 2 7 25 73 7 1 3 2 1 0 2 2 1 1 2 4 2 12 24 16 31 17 7 3 3 2 1 1 4 4 1 2 11 11 2 4 2 1 1 2 5 3 3 4 4 4 3 5 5 8 5 2 2 4 10 6 4 3 12 5 7 5 8 3 3 10 100 15 6 2 2 3 6 11 2 2 6 32 1 1 1 1 2 84 7 3 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 2 3 2 1 4 4 4 6 11 4 6 11 10 16 24 20 15 72 35 30 18 12 8 9 15 23 93 20 9 7 9 15 12 12 22 13 4 11 4 7 7 4 7 6 2 2 3 2 2 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; 1HNMR: 72 71 m 5H | 69 69 d 1H J 9 | 59 59 s 1H | 55 54 d 2H J 8 | 39 38 d 2H J 7 | 28 28 q 2H J 71 | 25 25 s 3H | 24 24 s 3H | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=Nc2cc(NC(=O)c3ccc(C=NN)cc3)ccc2CN(CCc2ccccc2)C1=O | ir: 1 4 5 2 5 1 7 3 1 7 8 7 4 16 11 27 30 11 28 13 12 9 7 6 5 5 3 3 1 9 4 12 5 5 10 3 4 5 4 7 11 100 48 6 10 4 4 1 3 6 7 1 2 8 6 6 10 2 2 1 2 2 2 4 2 5 2 3 4 14 4 0 4 2 2 4 2 3 4 5 4 13 9 5 2 3 1 3 8 7 2 2 3 3 3 3 4 27 13 19 10 5 5 9 4 2 2 2 1 2 1 3 5 8 4 5 5 3 4 3 5 5 7 8 8 10 3 2 3 2 3 2 4 4 2 8 19 11 3 8 17 11 53 80 9 7 2 7 12 5 15 4 13 8 6 37 26 3 6 8 25 100 20 12 17 7 4 2 2 1 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 2 1 1 2 1 2 2 2 2 2 1 3 4 7 8 2 37 68 59 16 5 2 4 6 2 0 2 3 2 4 2 2 3 4 10 9 13 46 12 8 13 44 22 12 7 4 4 18 14 17 8 5 2 2 2 3 1 1 2 1 1 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 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; 1HNMR: 78 78 m 2H | 77 76 m 3H | 76 76 m 2H | 73 73 m 2H | 73 72 m 5H | 57 57 s 2H | 45 45 d 2H J 7 | 38 37 t 2H J 60 | 29 29 tt 2H J 8 60 | 21 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)Cc1nc(S(C)(=O)=O)nc(OC)c1-c1c(F)cc(F)cc1F | ir: 12 6 3 3 4 3 5 3 5 3 3 17 17 5 8 6 3 4 4 4 3 3 4 7 3 3 4 5 10 9 5 5 6 3 3 3 7 6 5 7 5 4 23 80 5 6 3 3 3 4 4 2 3 7 4 3 3 6 6 4 4 5 3 2 4 9 8 38 55 1 5 9 14 3 4 4 3 4 4 4 3 2 3 13 16 60 10 4 3 3 3 3 4 3 3 5 5 3 9 5 3 5 9 23 26 25 9 7 4 4 5 4 2 14 4 3 4 5 9 9 17 12 9 5 3 3 4 5 3 5 3 3 4 4 15 11 4 3 3 3 3 0 66 8 25 3 4 16 55 5 5 100 2 8 10 2 2 4 3 2 14 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 2 2 3 3 3 3 3 3 3 3 3 3 4 6 4 4 3 3 4 4 3 3 4 5 4 16 42 17 19 14 53 12 7 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 70 69 ddd 2H J 9 114 123 | 40 40 s 2H | 35 34 s 2H | 32 31 dd 1H J 75 152 | 29 29 dd 1H J 76 153 | 19 18 dtt 1H J 63 77 92 | 15 14 dqd 1H J 65 74 124 | 13 12 dqd 1H J 64 73 124 | 10 10 d 3H J 80 | 9 8 td 3H J 15 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)N(O)Cc1ccc(C(=O)c2cccc(C(=O)c3ccc(CN(O)C(N)=O)cc3)c2)cc1 | ir: 1 1 1 1 1 1 0 1 2 1 0 2 1 3 4 8 2 1 1 2 2 3 1 1 1 1 1 1 1 1 2 1 0 4 3 2 10 17 45 14 16 5 1 1 1 0 0 1 1 3 1 1 0 0 1 2 2 1 6 1 0 0 0 0 0 0 0 1 1 1 2 4 3 0 1 1 0 1 1 1 2 3 1 1 2 0 1 2 0 0 2 2 1 2 13 11 4 4 7 15 5 6 3 1 1 0 0 0 0 0 0 0 0 1 10 2 0 0 1 2 0 1 1 1 6 4 1 1 0 1 1 0 0 0 1 0 0 4 1 0 3 5 1 1 2 1 1 0 2 11 8 3 1 2 1 1 2 7 43 10 2 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 0 1 1 1 3 3 2 11 20 10 1 5 3 2 2 11 100 9 3 2 1 1 3 2 1 9 14 3 1 1 1 1 0 1 0 1 1 3 14 94 8 3 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 s 2H | 82 81 t 1H J 22 | 79 79 dd 2H J 22 79 | 79 78 m 4H | 77 76 t 1H J 79 | 74 74 dt 4H J 9 85 | 62 62 s 3H | 46 46 t 4H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2[nH]cc(CCCCN3CCC(c4c[nH]c5ccc(C(N)=O)cc45)CC3)c2c1 | ir: 1 5 9 4 1 2 4 2 1 3 2 5 9 20 11 8 9 4 5 5 1 3 5 3 13 34 11 5 3 1 1 1 1 4 4 2 7 10 100 18 3 6 2 2 2 1 1 1 1 0 1 1 4 6 21 14 2 1 1 2 3 1 1 3 2 4 9 14 9 3 2 1 5 5 2 1 3 4 3 3 5 2 2 1 2 6 7 7 2 2 1 1 2 1 1 1 4 2 2 1 2 2 3 3 11 12 11 11 15 18 5 4 7 2 1 1 3 10 2 1 1 1 2 3 12 8 1 1 2 3 1 3 1 1 0 3 3 1 0 1 5 13 2 7 20 3 32 18 1 2 1 2 6 25 9 31 3 7 47 8 2 1 1 1 6 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 2 1 1 3 2 9 8 9 9 20 12 8 10 14 6 2 1 1 1 1 0 0 1 1 1 1 11 20 2 0 2 2 0 0 5 27 32 6 4 47 29 2 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 93 d 1H J 71 | 85 85 d 1H J 18 | 78 77 dd 1H J 16 71 | 74 74 s 2H | 74 73 m 2H | 73 72 d 1H J 74 | 71 70 m 2H | 68 68 dd 1H J 27 73 | 39 38 s 3H | 30 29 m 3H | 28 28 td 2H J 8 79 | 25 25 t 2H J 59 | 25 24 ddd 2H J 55 82 115 | 22 21 ddt 2H J 55 82 125 | 20 19 ddt 2H J 54 81 124 | 19 18 m 2H | 16 15 tt 2H J 60 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1C[C@H]1c1ccc(N)cc1 | ir: 24 5 13 8 7 12 7 5 2 6 7 2 3 4 3 2 1 2 2 1 2 2 2 1 2 2 3 3 3 2 2 2 2 2 2 2 3 7 3 3 7 6 2 2 1 1 2 2 1 1 2 3 3 5 15 6 23 12 2 4 3 3 2 0 5 7 4 1 2 4 1 1 1 1 1 6 3 7 5 2 4 2 3 3 3 2 2 2 5 6 10 5 4 2 2 2 42 4 0 1 3 2 1 2 10 3 1 5 4 4 1 1 2 1 0 2 3 1 5 2 4 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 2 1 2 2 4 4 6 5 12 7 15 7 4 3 4 13 6 14 12 100 40 6 5 4 4 4 3 3 8 1 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 5 2 2 4 3 17 23 28 9 7 4 4 3 2 1 1 1 1 1 1 1 1 1 1 3 37 19 1 2 1 1 1 1 1 2 4 96 26 28 11 8 2 3 2 2 2 1 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 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 0 1 1; 1HNMR: 70 70 m 2H | 67 66 m 2H | 42 42 s 2H | 37 37 s 3H | 28 27 m 1H | 24 24 ddd 1H J 68 78 88 | 16 15 dt 1H J 66 81 | 14 14 q 1H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 | ir: 7 16 24 4 5 4 4 4 4 4 4 4 5 6 4 5 6 9 11 10 17 21 8 8 18 35 19 14 13 13 30 40 31 19 31 9 11 6 4 10 4 5 5 4 4 5 5 3 4 4 6 6 5 16 12 16 7 7 5 7 6 4 9 7 8 5 9 23 35 9 17 8 9 8 8 9 5 7 5 5 4 4 4 5 4 4 4 4 3 5 4 4 4 4 5 6 5 4 5 4 4 4 7 26 22 8 7 6 13 8 5 5 6 8 7 5 4 6 8 8 10 10 7 13 7 11 11 8 5 5 4 10 4 5 5 8 7 9 12 5 10 22 14 20 14 48 87 8 14 46 23 8 11 16 34 73 8 4 5 4 4 6 4 0 29 2 4 4 4 3 4 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 7 4 4 4 5 5 7 5 8 8 12 14 9 17 11 9 11 80 15 4 14 11 6 9 6 5 5 3 4 4 4 4 4 5 5 5 7 6 16 10 23 48 18 100 24 6 8 4 4 4 3 3 4 3 3 4 4 4 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 95 94 d 1H J 70 | 79 78 s 1H | 78 77 d 1H J 22 | 75 75 dd 1H J 22 73 | 73 72 d 1H J 73 | 71 71 m 1H | 70 69 dd 1H J 46 55 | 60 59 ddt 1H J 59 116 173 | 53 53 ddt 1H J 13 24 170 | 53 52 m 1H | 47 47 dt 2H J 15 59 | 34 33 m 5H | 20 19 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCN1CCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C1=O | ir: 3 3 3 4 5 6 7 4 4 6 4 4 5 4 3 3 3 4 3 3 4 6 4 5 8 5 4 4 4 5 4 7 4 5 6 10 5 8 6 5 4 9 5 8 13 6 6 10 15 4 3 3 4 3 4 3 4 3 3 2 3 3 4 3 3 3 3 3 3 3 4 4 3 3 4 3 3 3 3 2 3 3 3 8 4 4 3 3 3 3 3 3 4 3 4 3 5 3 4 6 5 4 4 5 6 5 9 4 5 6 3 5 6 6 6 4 3 4 5 6 7 5 4 4 5 5 5 6 3 6 4 3 3 4 4 4 4 5 4 3 10 5 4 2 4 33 5 5 11 72 100 17 7 0 2 5 4 1 4 4 3 1 2 4 3 1 3 4 3 1 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 4 3 3 5 5 5 4 4 4 5 8 6 6 9 15 6 7 7 10 4 3 3 3 3 3 3 3 3 3 2 3 3 3 3 4 3 3 3 4 19 20 11 6 4 4 3 3 3 3 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 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 92 92 s 1H | 72 71 m 2H | 71 70 dd 1H J 74 88 | 37 37 t 1H J 43 | 36 35 ddd 1H J 57 75 121 | 35 34 ddd 1H J 57 75 121 | 33 33 dt 1H J 65 122 | 32 31 dt 1H J 65 125 | 31 29 m 2H | 24 23 dddd 1H J 44 57 75 132 | 22 21 dddd 1H J 43 57 75 131 | 16 15 p 2H J 67 | 13 12 m 30H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2oc(C(=O)O)cc2cc1Br | ir: 2 1 1 4 3 1 1 2 3 1 2 2 1 1 1 1 1 2 3 5 3 7 82 66 4 1 1 3 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 2 2 3 3 1 1 1 1 3 28 35 5 1 0 2 5 4 2 2 2 1 3 2 6 1 1 1 2 2 1 1 1 1 1 2 11 1 1 1 1 0 1 1 1 0 1 20 7 2 1 1 5 5 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 3 4 2 8 11 2 1 1 1 1 1 1 9 3 2 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 1 1 1 1 1 1 1 1 1 1 4 2 2 5 16 8 1 4 3 1 1 1 0 10 100 2 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 78 78 d 1H J 23 | 78 78 d 1H J 24 | 73 73 d 1H J 9 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCc1c2ccccc2cc2ccccc12 | ir: 3 6 8 5 6 5 6 4 4 4 5 4 4 4 12 10 4 4 6 4 4 4 4 4 14 9 8 5 5 4 4 5 5 4 4 6 5 3 3 7 6 1 60 49 0 11 6 4 5 9 16 12 4 7 4 3 4 5 4 6 10 10 4 3 4 5 4 3 7 8 4 5 10 14 11 8 12 5 4 4 4 4 4 4 5 6 4 27 7 5 5 4 4 4 4 4 6 4 3 5 5 5 8 6 5 7 13 24 17 5 4 4 4 4 4 5 12 6 3 4 4 4 3 4 4 4 3 4 6 7 5 6 8 6 9 8 20 19 20 29 12 5 4 5 6 7 6 6 5 4 4 11 13 9 6 6 7 6 8 18 22 5 7 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 6 6 5 6 5 5 5 7 7 19 16 85 100 46 16 6 8 7 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4; 1HNMR: 84 84 t 1H J 22 | 80 80 dd 2H J 13 73 | 79 79 m 2H | 75 74 dtd 4H J 13 72 264 | 50 49 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1COC(c2ccccc2)(c2ccccc2)[C@@H](C(=O)OCc2ccccc2)O1 | ir: 5 4 2 4 2 2 4 3 4 18 15 3 4 2 3 7 4 9 11 6 9 9 6 5 6 3 2 2 8 11 19 31 41 17 19 24 10 6 9 25 45 35 71 8 4 3 3 2 3 3 3 4 4 5 10 3 6 8 2 5 2 1 2 3 4 10 4 20 17 18 9 7 3 4 11 6 12 5 6 10 10 3 2 2 2 1 2 3 7 11 5 2 2 1 3 3 5 14 6 2 1 2 6 12 2 4 2 2 5 1 2 2 3 5 16 7 4 7 10 39 10 6 4 4 14 5 5 7 2 5 3 3 4 7 9 40 18 7 5 3 3 8 35 39 33 58 72 9 5 4 4 6 9 11 3 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 1 1 2 0 3 12 6 2 2 7 7 3 7 12 18 42 47 94 64 100 10 5 7 5 5 3 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 74 73 m 13H | 73 73 dd 1H J 42 84 | 73 72 tt 2H J 20 64 | 55 55 s 1H | 52 51 m 2H | 44 43 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2cnc(Nc3ccnc(N4CC[C@@H](S(C)(=O)=O)[C@H](F)C4)n3)cc2n1C(C)C | ir: 4 2 1 1 1 7 4 7 2 2 3 3 2 2 2 2 4 4 2 1 1 2 2 2 3 7 6 3 4 6 3 2 3 3 5 13 29 35 12 6 2 3 4 9 6 7 14 2 2 1 1 2 3 3 1 1 1 4 2 2 1 1 2 2 2 8 14 10 13 12 4 7 4 4 6 1 2 2 2 1 1 1 1 0 2 3 3 22 1 7 10 2 3 2 1 2 2 4 13 6 2 3 1 5 12 4 10 6 19 7 7 3 1 3 2 3 4 3 3 4 3 6 2 4 3 4 4 5 2 2 1 2 2 2 2 2 3 8 20 15 5 3 1 2 2 6 2 21 5 3 35 3 3 0 3 4 6 11 100 14 3 4 3 4 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 2 2 1 1 3 1 3 6 6 18 11 5 10 10 4 3 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 4 4 5 13 16 10 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 s 1H | 88 87 s 1H | 82 82 d 1H J 44 | 68 68 s 1H | 63 63 d 1H J 44 | 54 53 ddd 1H J 56 68 81 | 53 52 ddd 1H J 55 68 81 | 47 46 hept 1H J 48 | 39 38 ddd 2H J 19 61 170 | 38 37 ddd 1H J 82 110 143 | 36 35 ddd 1H J 82 110 145 | 35 34 ddddd 1H J 15 64 79 94 123 | 31 30 d 3H J 14 | 26 25 ddddd 1H J 33 64 82 114 128 | 24 23 m 1H | 24 23 s 3H | 16 15 d 6H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(CN2CCN(Cc3ccccc3)C(COc3ccccc3)C2)cc1 | ir: 5 2 2 2 3 1 1 1 4 2 1 1 4 1 1 1 1 1 1 1 2 1 2 4 2 1 1 6 9 5 2 3 10 4 1 2 3 0 2 24 25 26 5 2 3 4 2 2 1 2 2 2 2 2 1 1 2 1 1 1 2 3 2 1 1 2 7 3 9 8 4 3 2 1 4 1 7 3 4 6 2 22 10 5 2 1 1 4 6 6 4 1 1 1 2 2 1 7 6 6 6 4 3 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 2 5 3 3 3 4 16 2 2 2 1 1 3 8 30 17 3 4 1 1 2 3 6 6 4 2 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 5 11 16 100 22 12 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 12H | 70 70 tt 1H J 14 75 | 69 69 m 2H | 42 41 dd 1H J 52 109 | 40 39 dd 1H J 52 109 | 38 37 d 1H J 124 | 36 36 d 1H J 127 | 36 35 m 2H | 32 31 p 1H J 50 | 30 30 ddd 1H J 35 55 112 | 30 28 m 4H | 27 26 dd 1H J 47 107 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCC(c2ccco2)SCC1N1C(=O)c2ccccc2C1=O | ir: 11 6 2 7 12 12 1 8 11 6 8 7 9 4 1 6 9 4 3 9 18 12 8 10 11 5 10 9 9 4 5 8 12 5 9 10 17 40 55 62 100 13 12 15 11 4 9 19 7 4 11 14 6 0 5 10 5 1 7 11 5 0 7 13 8 9 12 13 8 4 11 11 6 4 10 11 4 2 6 8 3 3 12 12 5 3 7 8 4 5 8 6 2 3 8 6 2 3 9 9 2 8 12 12 2 7 10 14 3 4 9 6 2 8 13 6 1 7 16 12 8 14 13 12 6 14 15 16 14 13 11 24 31 13 30 21 20 10 10 4 7 8 9 3 3 8 9 5 7 14 21 49 51 30 34 46 8 10 7 4 4 9 5 0 4 8 5 0 4 9 5 0 4 9 4 0 5 8 4 1 5 8 3 1 5 8 3 1 6 7 3 2 6 7 3 2 6 7 2 2 6 6 2 3 7 6 2 3 7 6 2 3 7 6 1 3 8 5 1 4 8 5 1 4 8 5 1 4 8 4 1 5 8 4 1 5 8 4 1 5 7 4 2 5 7 3 2 6 7 3 2 6 7 3 2 6 6 2 3 7 6 2 3 7 6 2 3 7 6 2 4 8 6 3 5 11 7 2 5 13 10 4 6 12 7 3 10 24 22 5 19 12 7 6 6 7 4 3 5 7 4 2 6 7 4 3 6 7 6 14 18 28 12 24 13 19 4 4 7 6 2 3 7 6 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 1 4 7 4 1 5 7 4 2 5 7 4 2 5 7 4 2 5 7 3 2 5 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 2 3 6 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 4 2; 1HNMR: 79 79 dd 2H J 31 51 | 77 77 dd 2H J 32 51 | 74 73 t 1H J 16 | 71 70 t 1H J 62 | 64 64 m 1H | 63 63 dd 1H J 16 46 | 54 54 t 1H J 36 | 43 43 td 1H J 7 40 | 41 40 ddd 1H J 40 62 132 | 38 38 ddd 1H J 39 61 130 | 34 34 dd 1H J 37 132 | 32 31 dd 1H J 36 133 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(NC(=O)c1cc2ccccc2cc1N)C1CCC(NC(=O)OC(C)(C)C)CC1 | ir: 5 17 4 6 0 3 1 1 1 3 5 3 5 16 20 11 5 11 12 14 5 17 16 11 17 8 4 30 17 8 10 3 5 2 3 1 2 4 2 4 4 4 4 17 12 17 12 5 3 1 2 3 3 3 2 2 2 1 1 1 2 3 3 2 1 1 3 12 3 1 1 1 4 1 3 4 8 3 3 4 1 9 7 5 18 4 1 1 0 0 1 1 0 2 1 1 3 2 6 4 1 2 3 3 17 9 3 7 4 12 6 10 4 2 1 2 6 4 3 4 2 11 6 5 3 3 2 5 7 7 6 4 3 1 2 8 5 2 0 2 2 3 4 7 31 100 59 20 43 55 10 3 5 7 6 8 8 49 66 13 6 3 1 1 1 1 1 0 2 14 1 1 0 0 0 0 0 0 0 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 0 0 0 0 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 2 1 1 2 3 1 2 3 3 6 5 5 7 16 2 6 20 16 5 2 1 1 0 1 1 1 1 1 1 1 2 1 2 2 15 15 3 4 6 19 54 40 31 7 4 5 8 52 4 4 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 d 1H J 22 | 79 79 dt 1H J 16 82 | 76 76 m 1H | 76 75 m 2H | 74 74 m 2H | 69 69 s 2H | 46 45 d 1H J 71 | 44 43 t 1H J 84 | 36 35 dp 1H J 53 70 | 35 35 s 2H | 24 23 dp 1H J 62 82 | 18 17 m 4H | 16 15 m 2H | 15 14 m 2H | 14 14 s 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Nc1nccs1)c1ccc(N2CCNCC2)nc1 | ir: 1 2 5 5 4 4 3 9 1 5 5 6 3 16 12 15 20 7 5 12 34 4 1 2 6 4 5 3 5 1 3 1 3 4 7 8 5 4 5 7 2 1 1 2 2 2 3 2 2 2 2 7 4 1 2 9 11 6 4 25 4 5 2 6 1 2 1 1 13 50 12 6 2 1 11 4 1 0 1 1 1 0 1 1 3 8 11 5 12 100 10 1 3 5 10 6 18 10 10 5 3 6 11 4 1 2 3 2 11 12 3 2 2 18 4 13 5 2 1 1 1 1 1 1 1 2 3 1 2 10 9 5 5 3 5 12 14 7 1 2 2 1 0 1 0 1 0 1 1 1 0 3 1 0 0 0 0 0 0 0 0 0 1 12 6 1 1 1 1 2 0 1 0 0 1 24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 3 2 1 1 0 2 2 2 24 2 6 12 4 3 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 2 17 3 2 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 19 | 79 79 dd 1H J 20 84 | 72 72 d 1H J 46 | 69 69 d 1H J 84 | 68 68 d 1H J 44 | 36 36 m 4H | 27 27 m 4H | 19 19 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCC(Cn2ccnc2)CC1 | ir: 4 4 3 4 6 5 5 4 3 2 2 2 3 2 1 2 4 3 3 2 2 2 1 2 2 2 2 3 3 5 4 2 3 3 6 13 100 18 4 27 22 7 7 13 8 0 2 4 3 0 3 4 3 3 6 6 4 4 6 6 13 7 10 7 3 3 3 4 3 1 3 13 2 6 6 6 3 3 6 8 4 6 22 74 29 5 7 3 2 4 5 50 10 36 10 19 23 29 14 27 10 26 16 17 50 17 16 39 36 30 14 21 15 19 38 18 27 8 22 13 17 16 8 16 7 11 13 10 9 9 9 10 5 8 7 4 2 3 3 2 2 3 3 1 2 3 3 1 2 2 2 1 2 3 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 3 2 1 3 2 2 2 2 3 1 2 2 3 6 8 5 4 6 17 19 18 19 11 13 8 34 13 33 43 10 16 14 71 40 40 30 6 1 3 4 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 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; 1HNMR: 78 77 tt 1H J 8 17 | 72 71 ddt 1H J 9 17 42 | 71 71 dd 1H J 17 41 | 40 40 dt 2H J 8 54 | 18 17 m 1H | 17 16 dddd 2H J 49 60 75 124 | 15 13 m 5H | 13 12 dddd 2H J 49 63 75 125 | 9 9 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C=CC1CCC(C(c2cccc(F)c2)N(C)C)CC1 | ir: 12 14 3 7 7 8 6 6 13 6 8 13 8 2 3 3 3 2 2 4 4 8 8 8 21 7 4 4 3 3 5 5 13 21 30 18 6 0 1 9 4 1 14 20 35 58 78 45 70 54 34 15 8 14 6 2 6 11 24 18 7 5 6 3 16 12 28 61 32 7 11 8 9 8 5 16 9 11 7 20 13 6 11 10 3 6 3 16 16 23 23 11 25 33 6 17 18 9 14 4 8 3 6 5 10 22 7 5 7 14 12 23 23 13 30 23 42 21 7 14 14 13 9 6 14 9 9 11 5 25 17 9 6 6 8 8 6 11 20 20 82 38 8 13 6 26 68 70 8 6 2 18 7 3 19 20 4 36 12 1 5 4 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 3 4 3 2 5 3 7 8 6 8 10 6 11 10 16 34 83 91 64 56 100 8 6 6 5 8 4 4 2 1 3 3 1 1 2 2 1 1 2 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 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 2 1 0; 1HNMR: 73 73 td 1H J 49 80 | 72 71 ddt 1H J 10 21 82 | 70 69 m 2H | 69 68 dddd 1H J 9 18 78 177 | 57 57 dd 1H J 13 168 | 42 41 q 2H J 61 | 34 34 m 1H | 25 24 dtd 1H J 14 63 79 | 23 23 d 6H J 15 | 21 21 dq 1H J 59 95 | 18 16 dddt 4H J 57 86 127 282 | 15 14 m 4H | 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. |
COc1cc2c(cc1OC)C1CN(C(=O)c3ccc(Cl)cc3)CC(=O)N1CC2 | ir: 9 6 3 6 14 6 9 6 9 5 3 4 9 8 4 6 8 4 7 12 9 8 16 11 9 2 5 8 6 3 3 11 23 6 11 15 11 24 18 14 8 2 4 7 5 0 3 7 4 1 5 15 8 2 21 15 11 3 8 9 6 2 6 8 4 2 9 9 26 15 11 10 3 2 5 7 2 1 5 6 5 4 9 6 2 3 7 6 2 6 7 13 17 16 10 10 4 4 9 7 2 4 7 6 1 5 8 6 2 3 7 4 3 5 10 6 5 9 22 11 11 15 36 33 12 11 15 7 18 21 17 7 8 7 7 7 10 19 23 7 3 13 13 5 6 15 13 7 12 24 100 19 9 33 21 4 3 5 4 1 3 7 5 1 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 1 3 6 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 0 3 6 3 0 3 6 3 0 3 6 3 0 3 5 2 1 3 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 1 2 5 4 2 2 5 4 2 3 6 4 2 6 9 6 4 4 7 7 7 7 12 41 10 44 62 16 5 9 10 4 2 6 6 3 1 4 6 2 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 1 4 4 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 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 78 78 m 2H | 76 75 m 2H | 67 66 d 1H J 9 | 66 66 t 1H J 9 | 48 48 m 1H | 42 42 d 1H J 130 | 42 41 dd 1H J 44 110 | 41 40 m 2H | 39 39 dd 1H J 43 111 | 39 38 s 6H | 37 36 ddd 1H J 38 63 123 | 29 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1(Cl)C=C([N+](=O)[O-])C=CC1C(=O)O | ir: 2 2 1 4 2 1 2 2 4 1 1 1 2 2 12 2 3 10 7 3 3 100 33 7 4 4 4 3 1 2 0 1 1 0 0 1 1 0 2 2 1 0 0 2 7 0 1 1 1 0 3 2 1 1 1 1 1 1 1 1 2 2 3 5 27 40 15 13 1 3 2 86 1 0 20 13 2 2 7 27 7 2 2 3 1 1 5 5 2 0 5 2 0 0 1 5 0 2 4 13 1 2 3 1 0 1 1 1 0 1 1 1 0 1 2 3 2 2 2 1 2 2 5 5 15 20 27 7 2 3 5 29 12 4 2 1 2 1 2 2 3 6 6 6 33 1 0 1 1 0 1 6 5 2 1 1 1 0 1 1 3 2 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 2 2 1 2 3 7 27 3 2 1 2 1 1 1 1 2 26 2 1 1 4 7 16 6 2 3 3 3 1 85 3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 98 s 1H | 72 72 ddd 1H J 18 31 99 | 68 68 dd 1H J 17 32 | 66 66 dd 1H J 92 100 | 34 34 dt 1H J 18 93 | 20 19 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1c2c(nc3ccccc13)CCc1cn(Cc3ccccc3)nc1-2 | ir: 2 3 3 2 2 5 6 2 2 3 4 3 2 4 4 7 7 4 5 6 3 2 4 3 3 3 3 2 3 3 3 3 3 4 4 9 4 12 4 4 6 3 3 10 3 3 3 2 2 5 5 3 2 3 2 2 2 2 2 2 4 3 16 3 3 2 2 3 6 3 2 3 6 2 3 2 2 2 2 2 2 2 3 2 2 2 4 6 3 5 2 2 2 2 2 2 2 3 4 2 3 3 3 2 3 2 2 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 10 3 2 2 2 2 2 2 2 2 3 2 4 2 2 3 6 3 3 5 4 2 3 3 3 7 6 2 7 3 4 2 8 9 3 2 0 100 3 2 3 2 17 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 4 7 8 7 4 4 5 3 3 3 2 2 2 2 2 2 3 2 2 3 6 42 3 2 2 2 2 2 2 2 2 3 3 68 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 81 dd 1H J 14 87 | 79 78 dd 1H J 15 73 | 76 76 td 1H J 13 72 | 75 74 ddd 1H J 13 69 83 | 73 72 m 3H | 73 72 m 2H | 72 71 p 1H J 9 | 65 65 s 2H | 54 53 q 2H J 9 | 31 30 m 2H | 30 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C(O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)ccc1Br | ir: 2 3 3 3 3 3 3 5 6 3 2 1 2 2 1 1 1 2 1 2 1 1 0 1 0 1 1 1 1 1 3 3 1 2 2 1 2 1 2 2 1 1 1 0 0 0 1 0 1 1 1 4 5 9 22 18 4 1 1 0 1 1 1 1 0 0 1 2 1 3 4 1 1 5 3 2 2 1 1 0 1 1 1 2 1 2 8 10 17 4 5 2 1 1 6 5 1 1 1 0 0 1 1 2 1 1 1 3 2 1 1 0 1 0 1 1 1 4 2 2 2 2 2 1 2 1 1 1 1 1 0 0 0 1 1 1 2 2 1 1 1 0 1 1 1 5 9 3 7 4 5 6 3 1 1 1 1 0 0 1 1 4 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 2 1 12 16 11 4 1 0 1 5 9 100 4 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 d 1H J 19 | 79 79 m 1H | 78 77 d 1H J 82 | 75 75 dd 1H J 7 80 | 74 74 m 1H | 73 72 m 3H | 70 70 m 2H | 58 58 dt 1H J 8 51 | 43 42 d 1H J 51 | 39 39 s 3H | 35 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN[C@@H](C(=O)O)C1 | ir: 1 1 1 1 1 1 1 1 1 1 1 3 5 7 3 4 4 7 4 7 18 93 56 15 9 8 5 2 2 3 1 1 1 1 2 3 4 3 4 3 2 3 4 1 3 2 4 4 5 7 2 6 2 1 1 1 1 2 1 2 4 6 2 4 5 2 3 1 5 4 2 3 2 3 5 3 9 11 30 10 5 2 4 1 1 2 4 5 2 2 1 1 1 1 1 1 4 2 1 2 2 2 2 5 4 6 5 4 8 12 16 16 6 2 2 1 1 1 2 5 3 4 1 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 2 1 0 7 27 3 2 2 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 2 2 1 3 1 1 0 1 1 0 0 1 1 1 0 7 100 21 5 1 1 2 2 2 2 26 27 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 1 0 0 0 0 0 0 0 0 0 0 0 0 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: 42 41 tddd 1H J 8 17 35 54 | 40 39 dt 1H J 37 57 | 30 30 ddd 1H J 18 36 122 | 27 26 dtd 1H J 17 37 123 | 20 19 m 1H | 19 18 m 1H | 18 17 ddd 1H J 36 67 132 | 9 9 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(Cl)ccc1N | ir: 1 1 2 1 0 1 1 1 1 2 1 3 1 1 3 1 2 6 2 1 1 2 3 2 3 4 3 2 10 6 4 1 1 1 1 0 1 1 1 1 4 2 8 2 3 2 1 0 1 1 1 3 2 5 11 10 5 0 4 2 1 0 1 2 1 1 4 2 1 1 1 1 1 1 1 2 2 2 1 2 3 1 1 1 1 1 5 1 1 1 1 1 1 1 3 1 1 1 0 1 1 2 1 1 0 1 1 2 1 1 2 1 1 1 1 1 2 2 2 1 2 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 0 0 1 1 1 2 2 1 1 6 2 1 1 1 2 0 2 19 1 16 36 3 2 5 8 3 3 9 2 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 4 2 4 4 7 3 1 1 1 1 1 1 0 0 1 0 0 0 1 0 1 1 4 6 0 1 1 2 1 1 1 1 2 5 21 100 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 81 81 d 1H J 25 | 72 72 dd 1H J 24 71 | 69 69 d 1H J 71 | 64 64 s 1H | 62 62 s 2H | 39 38 t 2H J 65 | 21 20 dq 6H J 10 105 | 16 16 p 2H J 66 | 14 13 h 2H J 73 | 9 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(CCCCC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)OCCO1 | ir: 4 4 4 5 5 3 8 5 1 2 1 1 2 2 3 3 1 1 4 7 1 1 2 1 3 3 7 11 22 10 9 7 5 4 8 6 4 3 5 3 10 10 7 3 2 3 6 8 1 5 3 3 6 1 3 3 2 2 1 1 3 3 4 3 2 4 3 4 9 9 2 2 1 2 1 1 1 2 3 1 1 0 0 0 1 1 1 1 2 6 2 2 5 2 1 1 3 4 5 3 7 4 2 3 2 4 8 2 8 5 2 4 6 9 2 2 1 3 8 11 4 6 5 3 6 6 3 7 6 9 2 2 10 5 8 27 8 9 3 2 2 3 6 42 6 5 21 4 4 2 3 15 100 12 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 2 1 2 7 5 4 3 3 2 2 3 4 4 18 18 10 77 12 9 2 1 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1; 1HNMR: 73 73 m 2H | 73 72 m 1H | 72 71 dq 2H J 10 72 | 47 46 tdd 1H J 34 53 84 | 45 44 dd 1H J 34 106 | 42 42 dd 1H J 52 105 | 40 39 m 2H | 39 38 m 2H | 31 30 m 1H | 29 28 m 1H | 28 26 m 2H | 17 16 dtd 4H J 9 77 207 | 16 15 m 2H | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C(CCCCl)c1c(F)cc(F)cc1F | ir: 2 2 0 1 2 1 1 1 2 1 4 6 10 3 1 5 16 13 8 6 13 95 100 12 11 7 6 5 2 3 1 1 1 1 1 4 1 1 2 5 2 1 2 2 2 1 1 2 1 1 1 2 1 3 3 2 1 1 2 3 2 1 2 10 54 67 30 15 5 1 2 3 3 3 4 3 2 28 40 33 3 5 3 4 4 2 7 10 4 2 2 2 2 2 2 4 11 11 3 4 3 2 3 1 1 2 5 4 4 2 3 6 8 7 4 3 1 3 3 4 2 3 4 3 4 3 6 3 2 1 2 1 1 1 2 2 3 5 3 2 3 2 2 8 78 38 4 7 2 3 3 1 1 6 16 31 2 1 1 20 14 2 1 1 1 2 1 0 1 2 1 0 1 2 2 1 2 3 2 1 2 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 0 1 1 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 2 1 1 1 2 1 1 1 2 1 1 3 3 3 1 3 3 3 1 2 5 5 4 14 21 15 8 11 3 2 2 3 4 17 9 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: 69 68 ddd 2H J 10 115 125 | 39 38 tt 1H J 45 68 | 36 35 m 2H | 22 21 m 1H | 20 19 m 2H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)C#Cc1ccc(F)cc1 | ir: 1 1 0 1 1 2 1 0 1 1 1 0 1 0 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 0 2 1 1 1 1 0 0 1 0 0 4 3 1 1 9 3 2 1 0 1 1 0 0 0 2 6 1 1 0 0 1 3 6 4 5 2 1 2 3 0 1 2 3 3 1 1 1 0 0 1 1 6 4 1 1 2 3 4 2 1 0 0 0 0 0 0 0 2 3 1 1 0 0 0 1 1 1 0 0 0 0 0 1 2 3 3 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 3 7 2 1 1 1 1 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 2 3 3 5 3 2 7 16 3 5 10 9 2 1 2 2 6 100 24 1 1 2 1 1 1 1 0 1 2 1 3 3 1 3 3 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 70 70 m 2H | 27 26 s 1H | 16 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)NC(C)(C)CC2c1cccc(C(F)(F)F)c1 | ir: 8 7 7 2 2 8 7 3 6 5 6 4 5 6 2 2 1 8 5 3 3 6 5 3 1 1 1 1 2 2 1 3 7 8 2 1 2 1 2 2 2 1 3 3 3 2 4 4 12 3 2 5 5 10 9 10 3 5 1 2 1 1 3 12 4 18 24 21 11 4 3 3 3 4 3 1 1 1 1 2 2 1 2 1 1 2 2 2 2 1 6 9 4 3 5 2 0 13 25 100 7 3 1 1 1 2 2 3 3 4 7 3 20 14 0 8 11 6 8 6 3 3 3 2 7 9 10 3 6 7 2 2 2 4 3 2 1 2 2 3 26 24 19 20 7 4 2 1 1 2 4 9 5 9 5 2 3 1 1 1 1 2 6 9 3 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 2 2 1 0 0 1 0 2 2 1 1 3 3 3 5 8 13 7 43 32 6 2 2 1 1 1 1 1 1 0 0 0 1 0 0 1 1 1 1 7 5 22 30 64 24 15 4 3 1 1 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 1H | 75 74 m 2H | 73 73 m 1H | 72 71 dd 1H J 6 82 | 66 66 dd 1H J 22 82 | 65 64 d 1H J 22 | 44 43 ddd 1H J 9 57 62 | 38 38 s 3H | 37 37 s 1H | 23 23 dd 1H J 62 139 | 21 20 dd 1H J 62 139 | 14 14 s 3H | 13 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN(C(=O)C1CC1)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 | ir: 5 4 6 15 5 21 9 5 2 4 1 1 1 1 3 3 3 2 3 5 4 25 19 3 2 2 4 8 2 2 2 2 3 3 18 3 5 1 19 36 18 5 3 2 7 3 16 12 8 3 1 1 14 4 20 13 2 1 3 3 2 1 1 1 1 2 6 5 3 7 3 1 3 6 10 4 6 8 9 6 13 12 8 14 5 3 14 5 1 1 2 4 15 8 2 8 7 1 1 2 1 6 7 1 1 0 1 4 2 1 3 1 8 1 4 7 18 10 10 13 7 5 4 2 3 1 10 3 1 2 4 10 1 1 2 2 7 4 7 7 75 12 4 5 9 13 26 15 36 6 3 11 14 9 29 13 12 31 37 22 2 6 2 0 2 1 0 0 0 0 0 0 0 0 0 0 3 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 2 3 2 2 3 1 11 44 100 49 36 9 3 2 1 1 1 1 1 1 0 0 1 7 5 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; 1HNMR: 86 85 s 1H | 84 84 d 1H J 73 | 81 81 dd 1H J 17 54 | 77 77 dd 1H J 16 62 | 76 75 m 2H | 74 74 t 1H J 73 | 74 73 m 2H | 73 73 dd 1H J 54 61 | 42 41 d 2H J 26 | 27 27 t 1H J 26 | 25 24 p 1H J 62 | 12 11 m 2H | 9 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1cc(C=Cc2ccc(F)cc2)cc(OC(C)=O)c1 | ir: 1 0 0 0 0 0 0 0 1 0 2 1 1 0 1 3 1 0 1 3 1 1 0 0 0 3 2 0 1 1 1 1 0 3 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 3 11 1 1 1 1 1 0 4 5 15 4 3 3 2 9 10 11 3 3 13 14 16 1 0 1 1 0 0 1 0 0 2 1 1 0 0 0 0 0 0 4 25 23 2 3 2 0 4 17 2 2 1 1 3 1 1 1 1 1 1 0 1 2 2 2 2 2 3 4 7 9 9 7 2 4 4 4 1 1 1 1 0 2 1 1 0 1 1 3 1 47 8 16 2 2 4 0 2 5 0 0 1 2 3 5 0 2 58 31 1 2 1 1 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 1 1 1 2 1 1 3 3 9 14 12 12 100 16 3 3 2 4 1 1 3 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; 1HNMR: 75 75 m 2H | 72 72 d 2H J 18 | 71 71 m 2H | 70 69 d 2H J 17 | 68 68 t 1H J 19 | 23 23 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2[nH]c(NC3=NCCN3)nc2c1 | ir: 2 2 6 4 4 5 6 4 1 4 6 5 8 15 7 8 19 12 14 31 16 15 24 36 45 19 89 30 61 28 19 11 13 21 10 7 6 5 11 10 7 25 15 48 21 1 3 4 4 2 2 6 6 7 4 2 2 2 2 2 1 3 2 2 7 5 7 5 2 11 1 2 2 38 5 2 3 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 2 1 2 1 3 36 17 6 2 1 1 2 1 2 11 4 3 7 7 2 0 1 2 2 2 4 2 2 3 2 3 5 3 3 2 6 3 3 4 5 3 21 42 19 28 28 21 4 2 2 4 10 8 6 91 20 56 3 5 5 5 15 98 48 35 8 2 2 3 2 3 3 1 0 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 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 1 1 1 0 1 2 6 10 6 20 19 7 3 2 1 1 1 2 2 1 2 1 2 1 1 2 3 3 3 10 6 6 38 44 100 44 93 13 10 6 4 1 3 2 0 1 1 2 1 0 2 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 94 93 s 1H | 81 81 s 1H | 73 72 m 1H | 72 71 m 2H | 72 71 m 1H | 58 58 t 1H J 36 | 37 37 dd 2H J 33 47 | 37 36 dt 2H J 35 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(CC(=O)C1CC1)OCC | ir: 9 12 12 9 10 5 9 11 9 5 11 9 6 6 9 5 3 4 5 4 4 4 4 3 3 4 6 19 25 11 7 3 2 7 7 20 17 29 6 0 23 27 18 7 5 8 5 6 4 6 5 8 10 10 6 4 9 11 3 1 4 8 21 18 4 4 14 17 8 13 10 5 25 7 33 79 62 58 53 44 41 35 33 20 20 41 37 12 16 20 7 3 4 5 4 5 13 18 12 5 7 4 2 4 7 7 3 5 7 5 3 10 16 16 22 8 19 10 8 13 11 12 7 8 23 12 17 21 15 11 5 8 7 6 6 11 18 35 43 30 24 22 26 25 32 39 48 42 72 61 13 13 20 5 4 4 4 3 5 6 11 7 3 3 3 2 2 4 3 1 3 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 2 2 4 4 3 3 11 10 8 3 6 5 16 9 17 7 10 11 15 30 47 100 36 23 18 26 24 32 17 16 13 6 4 3 4 2 2 3 5 5 3 4 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 51 51 t 1H J 50 | 37 36 dq 2H J 63 113 | 36 35 dq 2H J 63 113 | 27 26 d 2H J 49 | 22 21 p 1H J 57 | 12 12 t 6H J 63 | 10 9 m 2H | 7 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1csc(-c2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)c1 | ir: 2 5 3 6 19 44 8 5 8 5 3 2 1 1 2 3 3 10 3 7 6 11 6 3 6 12 5 1 3 3 6 3 18 29 82 24 8 23 32 14 17 12 14 2 9 12 25 19 19 29 8 15 7 6 5 27 4 6 6 2 5 2 4 2 7 22 9 11 22 5 5 3 3 3 2 3 2 0 9 39 20 41 29 24 25 37 5 12 13 5 4 6 5 2 4 18 32 23 37 6 6 5 3 3 4 4 1 5 10 55 11 4 2 8 2 4 6 8 4 5 4 5 17 21 34 7 18 6 5 6 11 21 71 18 7 2 4 22 9 5 2 0 1 2 3 9 100 5 1 2 2 1 3 93 6 3 1 0 1 2 16 2 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 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 2 1 0 1 2 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 2 1 1 1 1 1 2 2 2 1 2 4 4 5 6 5 8 5 3 5 11 31 38 21 11 31 7 5 1 1 2 2 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 d 1H J 16 | 77 76 dt 1H J 9 17 | 70 69 dd 1H J 7 16 | 68 68 q 1H J 11 | 33 32 m 2H | 31 30 m 2H | 29 28 ddd 2H J 42 70 113 | 28 28 m 2H | 23 23 d 3H J 8 | 21 21 p 1H J 46 | 20 19 ddt 2H J 44 70 125 | 17 16 ddt 2H J 45 70 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCCc1csc(-c2ccccc2)n1 | ir: 4 3 2 3 4 4 3 3 4 4 6 4 4 3 2 2 2 2 2 3 3 4 4 2 3 2 3 4 3 36 16 8 5 4 3 2 3 7 8 28 37 16 12 6 4 1 2 3 3 7 9 14 4 0 2 4 2 1 3 5 4 3 6 8 3 4 5 4 11 22 12 12 9 8 7 4 2 3 10 10 4 4 4 4 6 9 29 32 15 13 5 11 5 3 6 10 12 7 6 5 1 3 6 10 2 16 11 6 9 5 4 3 1 4 6 4 1 11 19 9 4 8 5 9 3 4 8 2 2 3 4 14 8 4 3 9 3 3 4 4 8 4 6 6 10 26 11 4 6 4 3 6 9 3 2 2 2 3 2 1 2 3 5 3 3 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 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 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 5 15 9 3 7 4 5 3 8 10 11 13 30 39 63 100 44 4 10 10 9 10 21 32 12 6 3 4 3 2 3 4 2 2 3 3 2 2 3 4 2 2 3 3 2 2 3 3 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 80 79 m 2H | 75 74 m 3H | 69 69 t 1H J 8 | 37 36 td 2H J 56 64 | 33 32 t 1H J 57 | 28 28 td 2H J 8 77 | 20 19 tt 2H J 64 77 | 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)N1Cc1ccccn1 | ir: 2 9 16 12 4 10 17 6 0 9 16 11 1 15 12 4 1 9 12 4 2 14 24 8 3 16 31 4 9 17 17 15 27 43 28 17 69 100 48 23 9 14 21 6 6 12 14 5 6 13 9 2 13 6 40 12 32 25 17 17 8 19 34 22 24 13 6 3 10 19 14 5 12 38 20 9 12 13 13 11 11 17 7 6 10 10 4 4 12 17 20 20 28 17 6 5 13 18 14 12 18 12 5 15 19 18 23 17 23 23 15 32 28 18 10 12 24 16 12 11 21 13 8 16 16 19 9 38 23 22 31 16 18 10 8 44 59 12 34 35 18 6 5 11 11 6 9 12 29 5 7 17 72 15 13 16 56 50 8 12 9 2 7 12 8 1 6 12 7 1 7 12 7 1 7 12 6 2 7 11 6 2 7 11 5 2 8 10 5 3 8 10 4 3 9 10 4 4 9 9 4 4 9 9 3 4 10 8 3 5 10 8 2 5 10 8 2 5 11 7 2 6 11 7 1 6 11 7 1 7 12 6 2 7 11 6 2 8 11 5 2 8 10 5 3 8 10 5 3 8 9 5 3 9 9 4 4 9 10 4 5 9 9 4 5 10 8 3 6 12 11 6 7 15 10 10 18 17 22 8 16 33 33 23 61 38 32 17 76 21 10 9 9 10 6 5 8 10 6 4 8 10 5 4 8 9 5 4 8 9 5 4 8 8 4 4 9 8 4 5 9 8 4 5 9 8 3 5 9 7 3 5 10 7 3 6 10 7 2 6 10 6 2 6 10 6 3 7 10 6 3 7 10 6 3 7 9 5 3 7 9 5 4 8 9 5 4 8 8 4 4 8 8 4 5 9 8 4 5 9 8 4 5 9 7 3 5 9 7 3 6 9 7 3 6 10 6 3 6 10; 1HNMR: 85 85 dd 1H J 18 42 | 77 77 td 1H J 17 76 | 73 73 dq 1H J 11 79 | 72 72 ddd 1H J 14 41 73 | 42 42 m 3H | 24 23 h 2H J 60 | 19 18 m 7H | 17 16 dt 6H J 60 127 | 14 14 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(O)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 | ir: 6 5 7 8 3 1 6 5 6 2 3 2 5 5 3 2 3 6 2 5 1 3 2 2 3 6 4 3 1 1 4 2 2 2 2 3 4 4 4 4 7 21 31 31 17 7 2 4 3 2 2 5 4 4 12 6 4 3 1 2 1 1 2 3 2 29 26 22 37 3 2 1 2 2 2 1 1 1 11 1 2 3 6 24 37 19 5 3 4 3 2 2 2 2 2 2 4 14 44 31 7 2 13 12 15 4 4 13 6 3 1 1 1 1 0 1 3 4 9 5 4 2 2 2 3 4 3 14 6 5 3 2 1 1 0 1 1 1 0 1 2 4 2 2 2 0 2 4 9 23 100 19 6 5 9 6 3 4 2 2 4 5 12 29 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 2 1 13 39 36 6 4 1 1 3 7 15 9 2 2 1 1 2 2 2 2 3 2 2 7 4 32 53 58 18 4 3 3 1 2 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1; 1HNMR: 89 89 s 1H | 88 88 s 1H | 79 79 dq 1H J 9 20 | 78 78 t 1H J 22 | 76 76 d 1H J 73 | 75 75 dd 1H J 22 73 | 74 74 s 1H | 72 71 t 1H J 21 | 70 69 t 1H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1 | ir: 5 5 3 3 5 11 8 10 4 6 4 11 4 5 7 6 4 4 4 10 14 7 10 7 8 9 8 7 6 3 5 4 5 4 10 6 7 6 4 6 6 12 10 8 10 6 19 34 19 0 10 20 53 25 15 7 11 10 16 28 21 9 16 41 13 8 8 15 11 27 13 42 28 28 20 15 14 32 100 3 13 7 19 6 6 10 4 5 7 5 13 3 11 7 11 10 9 11 11 5 5 4 3 3 9 11 12 12 6 4 9 9 18 30 15 7 4 10 5 4 11 11 12 27 40 14 44 54 13 32 25 22 22 45 13 12 14 8 11 12 10 5 24 7 7 5 5 17 4 5 15 8 4 3 4 4 26 3 2 4 5 15 3 3 2 1 7 9 12 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 2 3 3 2 3 5 6 10 16 16 10 4 7 7 4 9 6 10 7 13 18 10 54 37 43 41 27 23 15 9 27 38 12 60 17 13 15 14 15 5 9 5 6 8 3 4 3 4 3 3 4 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2; 1HNMR: 92 92 s 1H | 87 87 d 1H J 13 | 82 82 dd 1H J 14 48 | 75 74 tt 1H J 52 76 | 72 72 m 2H | 69 69 d 1H J 48 | 65 65 s 2H | 36 35 dd 1H J 14 126 | 34 33 m 3H | 31 30 ddddq 1H J 15 29 42 72 85 | 20 18 m 2H | 18 17 s 1H | 18 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cncc(C2=CCOCC2)c1 | ir: 4 6 7 1 10 4 2 1 2 5 3 2 5 6 6 7 5 4 23 11 6 6 6 2 5 3 8 19 18 19 5 27 14 33 16 4 4 3 4 4 15 2 2 3 1 1 1 1 2 13 2 4 3 3 11 13 8 1 3 3 2 1 5 2 5 9 77 100 29 12 11 3 6 5 2 1 13 7 2 6 9 10 3 3 1 1 1 1 2 1 1 1 1 1 2 1 0 1 10 2 0 1 3 9 36 3 3 2 2 7 5 5 10 33 16 11 33 5 3 8 6 3 3 11 7 13 1 7 1 2 13 6 7 3 0 9 12 1 1 3 9 1 1 4 12 10 1 2 3 1 2 28 7 5 46 0 3 51 2 17 30 6 2 4 23 19 4 0 0 1 0 0 0 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 1 1 1 1 1 0 2 2 3 1 1 1 1 1 1 7 8 7 26 46 87 6 2 2 2 1 1 0 1 2 1 0 1 1 1 1 3 2 1 1 3 7 4 35 89 41 49 19 1 2 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 17 41 | 84 84 s 1H | 84 83 t 1H J 17 | 82 82 t 1H J 16 | 82 81 dd 1H J 14 83 | 77 76 ddd 1H J 16 71 82 | 75 75 dd 1H J 21 121 | 72 72 t 1H J 17 | 72 71 ddd 1H J 14 40 73 | 70 70 td 1H J 22 121 | 62 62 tt 1H J 8 33 | 41 41 dt 2H J 9 33 | 37 37 m 2H | 29 28 m 2H | 25 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)OC(=O)Nc1cc(F)c(/C=C/CO)c(F)c1 | ir: 3 6 5 4 12 4 4 5 1 12 4 6 2 3 4 3 3 5 10 13 6 5 5 13 7 18 8 4 8 10 17 37 22 29 15 6 3 2 5 2 2 3 2 1 2 3 4 5 2 2 2 1 2 2 3 2 4 3 2 2 2 3 3 3 3 11 47 50 9 10 2 3 10 9 14 26 66 39 9 4 5 9 11 14 28 23 82 33 33 8 9 11 7 5 4 3 4 3 3 19 15 7 3 4 7 2 3 3 1 4 8 67 9 3 0 3 5 4 3 7 6 3 3 4 5 11 7 17 10 2 4 3 3 1 1 2 3 2 2 2 2 2 4 3 45 9 7 5 10 68 6 9 3 0 1 7 9 1 3 7 41 3 4 5 9 2 2 3 2 0 1 3 2 0 2 3 2 1 2 2 2 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 0 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 3 4 5 3 3 5 4 5 3 6 5 3 8 7 10 32 19 33 13 11 24 21 8 6 8 21 26 100 35 19 9 9 8 6 4 3 2 3 5 5 7 5 7 28 74 10 4 6 3 3 1 2 3 2 1 2 3 3 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 74 74 s 1H | 72 72 m 2H | 70 69 dtt 1H J 13 48 154 | 62 61 dt 1H J 40 152 | 51 50 hept 1H J 57 | 46 45 ddd 2H J 13 40 55 | 34 34 t 1H J 57 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(CC)nc(Cl)nc1CC | ir: 1 3 10 9 6 12 10 6 9 4 7 3 3 4 5 3 1 7 7 9 11 8 7 4 2 4 4 2 2 4 4 1 2 4 4 1 4 10 10 13 32 80 59 28 13 11 6 9 6 6 7 4 8 9 4 3 5 6 3 0 3 6 3 0 3 5 2 0 3 5 3 3 7 6 6 3 4 5 13 12 4 4 2 2 3 3 1 1 3 3 2 2 5 4 1 2 5 3 1 3 7 12 9 29 39 20 5 5 5 17 9 9 10 6 4 7 13 8 7 15 9 3 2 3 5 5 2 3 5 5 3 5 4 2 2 4 4 3 4 1 75 69 6 6 7 2 4 8 32 41 49 99 100 13 7 5 4 1 3 4 2 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 4 2 0 2 4 2 1 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 2 3 7 7 2 3 5 6 2 3 7 6 4 5 6 7 16 13 6 4 2 4 5 2 1 3 4 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 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 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 43 43 q 2H J 64 | 28 27 q 4H J 74 | 14 14 t 3H J 64 | 14 13 t 6H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(N)CN2C(=O)c1ccco1 | ir: 9 7 10 4 5 12 4 7 4 2 2 2 2 3 2 6 5 2 1 3 5 4 2 1 1 0 1 1 2 4 1 2 3 1 1 17 52 13 11 6 14 6 17 18 4 7 9 5 6 4 5 7 3 5 22 5 5 7 3 3 1 0 2 10 4 5 9 24 10 56 8 20 100 23 70 17 4 7 8 6 1 6 10 9 16 33 14 8 10 10 2 13 4 2 4 3 7 13 16 3 3 3 7 6 7 15 5 4 3 4 10 4 6 4 6 4 5 3 5 12 2 20 14 7 15 40 29 60 27 11 3 10 4 6 14 26 26 32 6 15 19 4 3 3 9 13 12 39 27 28 20 6 3 6 11 1 1 4 2 2 4 1 4 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 2 3 2 0 4 4 3 2 2 2 2 7 3 4 12 6 20 68 50 41 19 28 8 2 2 4 6 5 9 10 3 7 10 9 20 11 10 8 11 47 6 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 78 78 dd 1H J 16 78 | 77 76 t 1H J 17 | 74 73 td 1H J 15 75 | 73 73 td 1H J 16 76 | 73 72 ddt 1H J 8 16 76 | 72 72 d 1H J 87 | 72 71 m 2H | 71 71 m 1H | 60 59 dd 1H J 16 52 | 52 51 d 2H J 55 | 45 44 m 2H | 42 42 dd 1H J 46 127 | 42 41 d 2H J 67 | 25 24 d 3H J 7 | 24 23 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C=C1C=CC(C)(C)CC1 | ir: 4 5 19 21 1 16 49 6 3 4 6 3 1 4 6 6 2 4 7 5 1 4 4 2 1 5 4 2 2 4 4 1 3 5 4 2 2 6 5 4 2 12 9 2 5 15 3 0 2 5 3 0 3 5 4 2 5 7 4 1 4 7 6 5 5 7 4 1 4 5 3 1 7 34 20 7 22 25 3 1 4 4 6 3 6 6 4 2 4 4 2 4 5 5 2 2 5 5 2 3 5 14 12 9 58 63 9 27 32 10 2 3 5 5 3 8 13 8 4 6 5 4 2 4 6 3 2 6 6 4 2 5 5 3 4 5 5 2 3 7 12 6 2 6 24 100 4 55 59 5 4 15 12 6 4 3 3 2 3 4 3 3 10 38 68 8 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 6 5 3 3 6 5 4 3 9 6 3 5 10 12 17 24 55 36 18 18 4 4 3 4 5 3 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 63 62 dq 1H J 10 90 | 60 60 ddt 1H J 10 20 89 | 57 57 q 1H J 10 | 42 41 q 2H J 61 | 27 26 tdt 2H J 9 39 68 | 17 16 td 2H J 9 68 | 13 12 t 3H J 61 | 11 10 d 6H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)cc1C(C)(C)C | ir: 3 2 1 2 3 1 1 2 3 6 1 2 2 1 0 2 2 3 8 3 2 1 1 2 6 5 1 2 2 1 1 2 2 1 1 3 5 4 7 4 2 1 1 2 2 0 1 7 6 1 2 12 71 100 27 4 5 8 7 2 3 5 4 8 15 6 11 5 7 1 3 2 2 1 2 2 1 2 2 2 8 5 2 2 9 7 2 2 1 2 4 8 2 1 2 3 2 2 7 4 1 2 2 2 1 1 3 2 2 5 3 1 0 1 2 1 0 3 3 5 5 9 7 8 3 4 4 4 2 4 4 4 6 3 3 1 1 2 2 1 1 5 7 29 9 2 2 2 2 36 29 5 3 2 7 12 4 2 2 2 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 4 3 1 1 2 2 1 2 2 3 1 7 23 19 7 34 62 38 9 9 5 3 2 2 2 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 d 1H J 22 | 74 73 dd 1H J 22 82 | 68 68 d 1H J 81 | 38 38 s 3H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc2c(Cl)nc3ccccc3n12 | ir: 6 4 2 4 7 5 2 11 5 4 3 4 5 4 3 5 5 3 3 4 5 27 8 6 7 3 3 5 5 3 3 5 5 3 4 8 5 4 4 5 4 11 49 100 7 0 4 8 5 1 5 7 4 1 5 9 4 1 4 9 4 1 4 7 4 2 6 8 5 3 4 6 6 6 6 7 3 2 5 6 3 2 5 5 3 3 5 8 4 4 6 5 9 13 7 5 2 3 9 9 3 4 6 4 2 4 6 6 7 4 6 8 4 4 6 4 2 4 7 4 3 5 6 4 1 18 23 5 2 5 6 3 3 8 6 3 4 13 6 3 4 7 6 3 3 7 8 38 14 8 5 4 4 14 27 8 6 8 5 3 4 5 5 5 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 5 4 2 4 5 3 3 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 3 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 6 4 2 4 5 4 2 4 5 4 2 4 5 3 2 4 5 3 3 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 4 3 3 5 4 3 4 6 4 2 3 5 4 3 4 6 5 3 5 10 6 5 8 25 32 17 13 10 11 4 5 5 4 3 4 5 3 3 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 2 4 5 4 2 4 5 4 2 4 5 4 2 4 5 4 3 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 2; 1HNMR: 80 79 dd 1H J 14 57 | 78 77 dd 1H J 15 71 | 76 76 td 1H J 13 60 | 75 75 ddd 1H J 13 64 75 | 68 68 d 1H J 9 | 25 25 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCNCC(c1ccccc1)(c1ccccc1)c1ccccc1 | ir: 2 2 2 1 1 1 2 1 1 1 2 2 3 2 2 1 1 1 1 1 1 1 3 2 1 1 1 1 1 2 4 9 29 32 12 3 5 7 4 9 11 29 22 5 4 3 11 15 4 2 3 5 4 21 10 5 3 2 1 1 1 10 2 2 1 1 2 1 7 13 15 7 2 2 5 3 2 4 6 3 3 9 14 7 20 21 44 14 8 3 2 3 1 5 4 1 3 1 1 1 1 0 1 1 1 1 1 2 1 3 6 24 11 8 5 17 9 32 26 3 2 1 4 2 2 5 6 3 3 3 2 3 4 3 10 31 15 4 4 2 2 3 3 14 22 22 9 4 1 2 2 0 2 9 2 1 1 1 1 0 2 3 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 0 1 2 1 1 2 8 7 11 33 65 24 26 8 1 6 3 38 100 9 4 4 2 2 1 1 2 4 9 20 35 33 1 2 2 1 0 1 1 0 0 1 1 0 0 0 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3H | 74 73 m 12H | 46 45 p 1H J 49 | 37 37 dt 2H J 40 57 | 35 34 d 2H J 46 | 34 34 t 1H J 57 | 31 30 dt 2H J 40 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cc(C(C)(C)C)cc(CNC(=O)CCl)c1O | ir: 3 3 4 3 2 5 6 4 2 2 15 6 2 2 4 3 15 7 4 7 9 18 27 20 9 14 10 10 12 29 7 11 9 12 8 5 4 5 3 1 8 13 13 7 6 11 12 8 5 5 3 2 4 4 22 3 1 1 2 2 2 3 1 1 3 4 15 28 11 4 8 5 2 2 1 1 0 2 1 3 4 28 4 1 13 2 1 1 1 3 4 13 15 4 5 3 4 8 1 1 1 2 2 16 3 5 13 7 23 7 1 3 3 2 3 4 2 1 2 2 5 6 4 4 4 7 8 15 3 9 1 5 5 4 4 5 2 2 2 5 5 10 11 45 67 11 87 13 7 20 15 3 1 2 1 1 1 1 1 1 0 0 0 1 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 2 2 1 1 1 2 3 1 1 1 2 1 5 10 27 15 11 16 17 18 5 6 18 100 36 7 4 2 3 2 1 2 1 1 1 1 2 2 3 4 8 12 38 15 3 1 2 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 79 78 t 1H J 59 | 78 77 d 1H J 22 | 74 73 dt 1H J 9 20 | 46 46 dd 3H J 9 59 | 41 40 s 2H | 26 26 s 3H | 14 13 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]12 | ir: 1 1 1 1 1 2 3 1 1 2 2 2 0 1 2 1 1 1 2 1 2 4 3 1 0 1 4 1 1 1 1 1 0 1 1 2 2 28 28 3 2 4 7 7 1 1 1 1 3 2 1 0 1 1 1 1 1 1 1 1 1 3 2 1 2 3 2 2 2 2 1 1 2 2 5 8 2 4 2 2 4 2 2 2 12 6 9 14 32 10 5 7 2 3 7 3 2 2 2 4 3 2 3 2 3 3 3 4 8 6 4 3 5 3 2 3 2 3 4 6 3 2 3 3 4 4 1 2 3 3 7 5 4 3 3 2 1 1 2 2 1 1 1 1 2 5 5 2 1 1 1 1 1 1 2 23 24 8 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 3 4 2 3 2 7 4 4 8 3 2 3 3 2 5 16 12 23 10 7 5 3 4 5 6 70 100 40 5 4 3 4 4 4 2 3 1 1 1 2 1 1 2 1 1 2 1 1 2 2 1 2 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 64 64 ddd 1H J 18 62 103 | 61 61 dd 1H J 18 103 | 54 53 dddt 1H J 9 18 37 58 | 37 36 tdt 1H J 41 57 68 | 34 34 d 1H J 57 | 26 25 m 1H | 24 22 m 2H | 20 18 m 3H | 18 14 m 7H | 13 12 ddd 1H J 68 95 125 | 12 11 s 2H | 11 11 dddd 1H J 26 37 64 90 | 10 10 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)c(CC(C)(C)C(=O)O)c(C)n2Cc1ccc(Br)cc1 | ir: 1 0 1 1 1 1 0 3 1 2 0 4 3 1 2 2 2 1 0 2 4 2 11 52 1 5 3 0 2 1 2 3 2 2 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 8 10 14 3 2 2 2 1 0 1 2 1 2 2 3 1 0 2 4 5 2 1 2 1 0 4 12 9 3 1 1 1 2 3 1 1 1 1 2 0 4 13 0 1 1 1 1 1 1 0 1 0 0 0 1 0 1 1 0 0 1 1 1 0 4 4 1 1 1 3 2 3 6 2 2 1 1 1 1 2 1 1 1 1 1 1 0 0 1 1 0 1 3 45 7 4 1 2 1 1 1 5 4 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 0 1 1 0 1 1 1 1 1 2 5 4 5 14 7 3 2 4 2 1 1 4 5 100 30 5 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 75 74 m 2H | 72 72 dp 2H J 9 73 | 70 69 d 1H J 83 | 69 68 m 2H | 54 54 t 2H J 9 | 39 38 s 3H | 33 33 s 2H | 22 21 s 3H | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccc(O)cc1)C(F)F | ir: 5 5 4 6 7 7 8 4 5 5 6 6 5 7 2 9 11 4 3 5 5 3 3 5 18 6 3 5 5 3 3 4 5 7 5 7 7 4 3 4 4 4 4 4 4 3 4 5 4 3 5 7 5 4 16 85 12 3 5 8 5 3 4 5 4 6 8 6 11 12 5 5 8 9 8 5 5 5 5 27 60 76 13 13 8 4 5 6 4 20 43 10 5 4 4 4 4 7 5 4 4 4 4 4 13 8 5 4 4 4 5 6 5 5 5 4 5 6 7 5 10 5 4 5 7 9 4 4 5 5 7 5 3 4 4 3 3 4 4 3 3 4 4 3 3 7 7 0 44 12 7 5 6 6 4 5 4 3 3 4 4 5 5 4 4 3 3 3 3 3 4 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 7 5 4 4 8 4 4 4 4 4 5 5 5 4 5 7 8 6 12 8 5 26 71 14 12 7 13 5 8 22 100 19 1 5 7 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 4 4 4 6 4 5 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 77 77 s 1H | 71 71 m 2H | 67 67 m 2H | 63 62 dq 1H J 15 73 | 34 33 m 1H | 14 14 dtd 3H J 15 35 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(OCc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cn1 | ir: 1 3 2 11 4 8 3 2 6 5 15 3 6 4 2 3 4 2 1 2 2 1 2 8 9 2 3 3 1 2 3 3 5 7 15 9 4 4 5 5 2 2 2 1 1 0 1 2 2 2 3 7 7 22 8 7 9 1 2 3 1 2 3 3 5 6 13 32 27 30 7 4 3 2 1 1 1 1 1 1 1 1 4 2 2 1 1 2 2 6 5 2 1 4 5 4 3 1 1 0 1 1 1 1 3 2 3 4 1 1 2 2 3 2 1 2 3 6 3 2 4 7 22 9 4 4 6 9 7 4 2 1 1 5 8 100 37 13 2 20 2 1 0 2 1 10 15 3 8 34 20 28 5 10 3 1 1 2 2 3 10 3 3 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 36 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 0 4 3 2 1 1 2 2 2 4 4 4 2 3 6 17 28 32 52 30 11 11 6 5 4 1 1 2 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 19 | 78 78 d 1H J 22 | 77 77 d 1H J 69 | 76 76 dd 1H J 22 70 | 71 71 m 1H | 70 69 dd 1H J 19 83 | 54 54 s 2H | 25 25 d 3H J 7 | 24 23 s 3H | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(CCCOC2CCCCO2)nc1OC(C)C | ir: 8 4 3 7 6 11 10 6 4 4 1 2 4 2 0 2 2 2 2 3 3 1 2 4 3 4 11 7 10 3 52 16 8 4 2 2 2 1 2 3 3 2 2 2 3 1 4 5 3 1 3 2 2 2 4 2 5 5 7 5 3 0 2 4 4 2 5 9 11 4 10 14 15 5 9 8 14 18 17 5 6 25 7 4 3 2 2 2 1 1 4 5 3 2 3 3 5 9 10 3 1 1 2 2 1 2 3 4 2 4 6 6 11 14 14 5 5 13 16 12 7 6 11 7 5 6 8 22 12 18 7 9 12 9 4 7 2 2 1 2 4 43 100 6 3 3 2 1 2 2 19 85 2 3 2 1 4 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 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 3 7 4 3 3 5 12 5 6 4 5 3 7 5 10 46 5 4 4 2 8 32 16 5 2 3 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 79 79 d 1H J 9 | 51 50 hept 1H J 60 | 47 46 t 1H J 34 | 44 43 q 2H J 64 | 42 41 td 2H J 9 58 | 38 37 dt 1H J 64 108 | 37 37 m 1H | 36 35 m 2H | 21 20 m 2H | 18 16 m 2H | 16 15 m 10H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=[N+]([O-])c1c[n+]([O-])c2ccc(Cl)cc2c1C(F)(F)F | ir: 2 3 4 2 2 5 30 5 6 1 0 1 1 3 1 2 1 2 3 14 4 1 1 1 1 2 1 1 1 2 3 2 3 1 2 2 2 2 4 23 23 10 3 2 1 5 3 1 1 1 1 1 3 16 44 5 1 1 1 1 1 1 1 1 1 4 3 2 2 18 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 4 1 3 1 45 5 15 90 24 39 23 10 8 36 17 3 3 2 3 3 1 1 1 1 1 1 2 3 15 7 15 8 6 1 6 22 3 2 2 1 1 1 1 1 1 1 1 5 1 1 1 1 4 3 2 1 2 4 5 11 7 3 2 4 9 15 4 4 2 2 3 58 4 1 0 16 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 0 1 1 1 0 1 2 1 1 1 3 1 0 4 17 8 17 60 100 48 23 5 0 3 4 1 0 1 3 1 0 1 2 1 0 1 1 0 0 1 1 0 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 58 58 s 1H | 39 39 d 1H J 64 | 36 36 d 1H J 14 | 33 33 dd 1H J 15 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2nn(C3CO3)c3c2C(C)N(C(=O)OC(C)(C)C)CC3)ccc1Cl | ir: 6 15 7 7 12 6 7 5 13 13 17 21 21 12 4 4 10 2 1 8 10 10 8 5 42 18 1 4 6 4 3 4 7 1 12 12 33 78 16 14 17 12 3 6 7 3 3 4 3 4 3 4 9 18 43 29 5 7 8 4 6 4 5 12 4 2 4 8 3 1 6 17 9 10 14 28 13 9 4 4 3 2 4 11 7 6 7 4 1 4 15 12 9 17 21 8 4 3 5 2 3 2 4 3 2 4 5 5 7 5 5 6 4 6 17 9 9 18 23 26 27 10 21 16 15 14 7 17 10 19 12 43 9 5 6 41 8 100 17 4 12 8 4 4 5 17 35 53 10 14 35 32 6 7 6 2 3 5 4 2 2 3 3 1 2 3 2 0 1 3 2 0 2 3 1 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 3 1 1 3 4 4 10 9 4 1 4 6 5 5 6 8 14 9 11 53 68 15 26 50 48 36 9 5 4 3 3 4 2 0 2 2 1 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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; 1HNMR: 75 74 m 2H | 74 73 d 1H J 86 | 53 52 q 1H J 67 | 51 51 s 1H | 40 39 m 2H | 38 38 d 1H J 86 | 36 35 d 1H J 84 | 31 30 m 2H | 24 23 s 3H | 15 15 d 3H J 68 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOCCCCCO | ir: 6 5 9 4 4 3 4 4 1 2 5 5 2 3 2 4 2 3 3 2 3 2 3 4 2 3 2 6 2 3 2 1 1 1 1 1 1 1 2 5 2 2 2 0 1 1 1 2 2 1 1 1 1 4 3 0 6 9 8 6 9 8 11 17 27 27 15 19 16 45 21 44 17 14 12 10 4 4 6 3 6 7 8 5 15 52 39 20 44 44 62 36 23 18 7 3 2 5 3 3 3 2 2 2 2 4 3 8 2 3 1 4 1 5 5 4 4 6 8 11 7 5 4 3 1 1 2 2 1 1 0 2 2 3 2 9 19 46 16 8 3 8 3 3 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 2 2 1 1 0 1 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 2 2 1 4 5 7 6 4 10 7 10 9 9 8 8 11 21 13 17 24 24 10 8 8 14 21 12 64 100 21 34 8 3 7 5 4 3 5 7 1 2 3 4 2 3 3 4 3 3 3 4 2 3 4 1 2 1 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; 1HNMR: 59 58 ddt 1H J 55 113 171 | 53 52 m 1H | 52 51 ddt 1H J 12 24 170 | 40 40 dt 2H J 14 57 | 36 35 q 2H J 58 | 35 34 t 2H J 61 | 27 26 t 1H J 58 | 16 15 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(Oc2ccc(Oc3ncnc4ccn([C@H]5CCNC5)c34)cc2)cc1 | ir: 4 4 5 4 4 5 5 5 5 6 6 5 6 7 9 10 15 12 12 7 6 5 5 5 5 4 4 6 6 8 10 9 6 9 11 16 12 22 19 26 17 20 22 25 9 7 10 7 8 5 7 9 10 9 7 20 32 6 7 5 7 5 10 7 10 9 7 12 10 27 11 9 5 5 6 7 5 6 7 6 5 5 4 4 6 8 7 11 6 9 5 5 6 6 5 6 10 7 5 6 5 7 7 19 12 20 10 10 9 7 39 8 7 19 29 21 15 7 5 8 5 6 7 11 8 8 10 7 10 7 7 6 5 8 8 9 8 5 5 5 5 6 8 15 7 7 6 22 9 13 13 15 16 16 36 44 67 27 2 19 6 0 3 8 5 2 4 6 4 2 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 5 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 5 5 5 5 5 5 7 6 6 6 10 10 25 100 32 21 16 10 9 7 6 4 6 5 4 4 4 5 4 5 8 13 12 45 10 7 6 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 83 83 s 1H | 74 73 m 2H | 73 72 m 1H | 71 71 tt 1H J 14 75 | 71 70 s 4H | 70 70 m 2H | 65 64 d 1H J 51 | 47 46 dq 1H J 15 32 | 32 31 m 2H | 30 30 dtd 1H J 15 33 127 | 29 29 m 1H | 26 26 ddd 1H J 16 24 40 | 21 20 dtd 1H J 16 35 126 | 19 18 ddt 1H J 16 34 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ncc(Cl)cc1Cl | ir: 5 5 1 2 3 1 2 8 4 4 9 20 11 4 2 3 2 11 3 7 4 4 5 11 15 2 2 3 1 4 2 2 4 2 3 0 35 11 40 34 8 17 4 1 3 2 5 3 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 3 10 50 3 2 1 1 1 1 1 8 1 1 1 1 1 1 3 1 1 1 1 1 1 2 9 1 2 2 0 2 4 21 3 2 24 4 3 1 0 1 1 1 1 1 2 2 15 34 12 10 2 1 2 3 3 2 10 2 1 2 36 2 2 6 3 1 2 17 4 2 1 2 1 1 0 9 9 4 2 1 2 19 4 2 2 6 1 19 32 6 7 18 65 2 3 2 5 5 6 2 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 53 8 4 1 2 1 1 1 2 5 1 1 1 1 1 1 5 2 1 1 1 4 2 7 100 67 3 2 1 0 1 1 1 0 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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; 1HNMR: 96 96 s 1H | 86 86 q 2H J 9 | 79 79 d 1H J 16 | 78 77 d 1H J 18 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1C(=O)c1c(OC)cc(C(=O)N=[N+]=[N-])cc1C2=O | ir: 3 4 6 6 4 5 10 10 5 4 6 5 4 4 2 5 8 5 1 2 2 4 3 8 5 5 14 16 16 3 3 3 2 2 2 8 20 74 51 3 3 2 3 6 2 3 19 22 2 1 1 2 3 2 2 2 3 2 2 2 5 2 1 3 3 2 4 10 11 15 12 4 3 2 2 3 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 4 3 1 1 1 3 3 1 1 2 1 1 1 2 3 6 11 4 5 6 2 2 2 3 2 4 3 6 11 18 2 18 11 6 5 2 2 1 9 28 3 2 2 2 2 18 10 5 12 20 100 7 3 2 4 4 2 2 33 33 4 5 3 7 46 7 2 1 1 1 1 6 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 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 0 1 1 1 1 1 2 2 1 2 6 4 1 14 45 61 12 4 0 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 d 1H J 22 | 80 79 dd 1H J 12 78 | 77 77 d 1H J 22 | 77 76 t 1H J 79 | 73 72 dd 1H J 12 80 | 40 40 s 3H | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(N)ncnc3c2)C(=O)C1 | ir: 5 4 4 5 8 6 4 7 5 5 4 4 3 2 2 2 2 2 2 2 6 6 2 5 4 3 4 3 5 4 9 4 5 6 5 3 10 4 2 4 2 4 1 2 3 1 1 3 5 15 11 7 2 2 2 2 3 3 0 2 2 1 2 1 1 1 2 2 3 15 5 2 1 1 1 1 2 1 1 2 3 1 1 1 1 1 1 1 2 2 3 2 1 1 2 3 3 1 4 4 0 0 1 1 1 0 1 1 2 5 1 1 2 3 2 2 0 3 4 7 5 7 7 2 2 3 2 2 2 2 2 3 2 4 2 1 1 6 19 14 3 4 4 7 5 25 22 13 30 27 11 10 5 1 3 5 13 9 4 3 1 1 1 1 1 4 29 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 0 1 1 1 1 2 9 10 7 10 11 7 4 3 1 1 1 1 1 2 1 1 1 1 1 1 2 2 22 38 3 2 2 1 1 1 1 2 2 2 50 100 3 3 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 84 s 1H | 81 80 d 1H J 98 | 77 77 m 1H | 77 76 s 2H | 73 73 ddt 1H J 9 20 97 | 46 46 d 2H J 9 | 41 40 s 2H | 37 36 m 2H | 36 35 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nn(C(=O)OC(C)(C)C)c2c(F)cccc12 | ir: 2 2 1 4 18 6 4 1 1 3 9 18 4 2 1 1 2 9 6 2 1 1 1 1 3 1 1 1 1 1 3 2 1 1 1 1 1 1 3 4 1 1 1 1 1 1 13 9 6 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 2 3 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 8 11 2 9 10 3 3 5 5 3 3 2 1 1 1 1 1 1 1 2 1 100 2 0 2 2 0 5 1 1 1 1 1 9 1 1 0 2 11 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 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 2 1 1 1 1 1 0 1 2 1 1 2 7 10 3 2 22 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 dd 1H J 8 77 | 74 73 m 1H | 73 72 ddd 1H J 7 71 101 | 40 40 s 3H | 16 15 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCN1c1ccc(F)c(Br)c1F | ir: 2 2 4 2 0 2 4 2 0 3 5 5 5 7 6 2 4 5 5 6 7 5 11 8 4 5 5 4 2 4 4 4 3 4 3 2 2 3 4 2 3 4 4 2 7 5 4 1 2 4 3 1 3 13 21 38 27 12 27 32 3 4 2 1 2 3 2 1 2 4 2 1 2 3 2 1 3 4 2 2 9 13 2 1 4 4 2 1 6 6 5 3 5 5 6 2 4 3 1 13 12 3 2 7 7 3 0 5 8 5 2 12 14 5 4 9 7 3 1 4 4 12 4 5 5 4 5 4 16 8 2 3 3 2 1 3 3 2 1 11 12 14 2 3 3 4 5 5 50 58 7 12 11 2 2 4 3 0 2 10 5 1 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 3 4 5 4 8 8 3 1 3 4 4 9 23 18 40 100 26 5 3 2 3 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 73 72 dt 1H J 47 82 | 71 70 dd 1H J 83 102 | 40 39 dd 2H J 36 46 | 26 25 t 2H J 54 | 21 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)N1CCC(Cn2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1 | ir: 2 2 1 1 2 2 1 3 2 2 3 6 2 2 3 16 9 4 2 3 5 2 1 2 3 1 1 2 2 1 6 3 2 1 21 5 5 2 3 13 45 16 9 18 13 15 7 11 5 3 2 3 2 2 4 14 31 2 2 3 1 2 2 2 2 0 2 4 6 12 15 6 3 4 3 2 2 3 4 1 1 1 1 3 7 6 3 3 2 6 4 3 5 9 3 4 5 9 3 2 2 5 7 15 7 20 15 3 2 3 19 7 11 3 4 1 0 2 2 3 1 2 3 1 1 2 6 2 3 7 2 2 1 2 3 8 2 1 2 2 3 6 35 14 2 4 5 10 19 26 9 15 13 10 9 27 100 20 3 5 2 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 3 2 2 3 20 0 3 7 14 8 18 99 36 14 11 11 11 8 3 2 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 s 1H | 74 73 m 2H | 73 73 dt 1H J 9 53 | 71 70 m 1H | 71 70 s 4H | 70 70 m 2H | 64 63 m 2H | 59 58 dd 1H J 24 170 | 58 57 dd 1H J 24 115 | 43 42 ddd 1H J 8 45 121 | 41 41 ddd 1H J 8 45 123 | 39 38 m 1H | 37 36 ddd 1H J 41 60 119 | 36 35 m 2H | 23 22 dqd 1H J 37 46 82 | 21 20 m 1H | 18 17 ddt 1H J 42 58 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CCl)c2ccccc2c1 | ir: 1 1 2 2 1 4 2 5 2 2 2 2 5 9 17 3 4 5 4 3 3 4 4 1 1 1 2 2 1 1 6 1 1 1 1 0 0 2 2 1 7 15 47 19 5 2 4 4 12 3 2 2 3 1 1 1 1 2 2 10 19 6 1 1 3 6 44 24 41 17 8 3 5 3 14 30 4 2 1 1 1 1 1 1 2 3 2 1 1 1 1 1 1 1 2 1 3 6 1 2 5 4 3 3 6 6 10 14 6 4 3 8 3 4 5 4 2 1 2 1 1 2 1 1 2 2 3 4 3 3 1 2 12 7 4 4 3 2 49 7 3 1 1 1 2 0 3 19 4 1 1 2 8 28 7 2 1 9 5 10 5 6 2 2 1 1 2 6 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 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 3 2 2 1 2 3 5 8 6 6 52 61 100 6 10 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 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: 81 81 m 1H | 78 77 m 1H | 75 74 dtd 2H J 14 73 243 | 71 71 t 1H J 23 | 70 70 dq 1H J 9 20 | 49 48 d 2H J 7 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Cc1ccc(N)c(C(C)C)c1)NC(C)=O | ir: 5 26 16 5 5 3 2 3 4 1 4 1 2 4 3 2 1 5 2 2 3 4 2 2 1 2 3 4 3 5 3 18 23 9 4 4 7 3 6 2 2 1 3 1 2 2 2 3 2 2 2 0 1 3 6 6 2 1 1 2 1 1 3 2 2 2 4 5 8 7 15 5 2 1 2 1 11 3 1 11 10 3 1 1 0 1 1 1 1 1 1 2 2 1 1 1 1 1 3 2 2 2 2 9 3 1 0 1 2 3 2 2 0 2 4 6 2 8 5 2 10 6 5 4 3 3 1 2 1 1 1 2 1 1 0 1 1 0 1 3 4 6 100 17 26 85 5 1 10 2 4 4 5 4 3 20 82 9 5 1 1 2 3 9 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 1 1 0 1 1 1 2 3 3 2 4 9 11 7 14 2 4 3 2 1 0 0 0 0 0 0 0 1 1 0 1 3 2 86 4 7 2 8 12 9 5 2 2 0 38 79 21 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 71 70 m 1H | 69 69 dq 1H J 10 20 | 69 68 d 1H J 90 | 67 66 d 1H J 81 | 45 45 dt 1H J 68 90 | 39 39 s 2H | 37 37 s 3H | 31 30 ddt 1H J 9 67 139 | 30 29 pd 1H J 9 69 | 28 28 ddt 1H J 9 66 139 | 19 19 s 3H | 13 12 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@H]1CC[C@@H](CN2CCCC2)CC1 | ir: 0 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 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 0 2 2 1 2 4 5 11 7 3 2 1 2 4 3 2 3 2 1 1 1 1 1 2 2 4 6 4 2 7 2 4 5 2 1 0 1 2 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 4 2 1 1 1 1 1 1 1 1 1 0 1 1 2 1 2 3 2 1 2 2 2 4 4 1 1 6 9 3 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 1 1 1 1 4 5 1 0 1 1 0 0 0 0 0 0 1 0 0 1 1 3 12 11 8 2 3 4 4 2 78 100 5 2 2 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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; 1HNMR: 31 30 dddd 1H J 28 36 57 121 | 28 26 m 6H | 18 17 p 4H J 21 | 17 15 m 5H | 15 13 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cc(N)n(-c2cccc(F)c2)n1 | ir: 19 11 25 14 6 13 21 15 4 7 11 14 6 6 6 5 6 5 6 6 3 7 9 7 2 4 4 2 2 3 3 1 3 5 4 2 4 3 3 3 5 6 3 2 4 10 25 23 18 19 10 7 3 4 2 0 2 3 2 1 2 6 2 0 3 8 7 4 14 36 18 36 26 21 9 6 3 5 3 8 29 14 6 1 2 3 2 2 2 3 1 5 8 3 2 2 2 2 1 2 3 3 1 2 3 2 0 1 3 2 1 2 4 3 3 3 5 3 7 5 6 3 1 3 5 5 5 8 20 14 8 4 8 9 7 7 3 4 3 8 17 12 5 5 3 2 2 2 3 1 2 5 15 17 25 17 6 5 3 32 48 42 79 23 22 3 3 3 2 0 2 3 1 1 1 3 1 1 2 3 1 0 2 2 1 1 2 2 1 1 2 2 2 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 2 2 2 1 2 4 3 2 3 5 4 8 8 33 40 43 38 50 8 8 4 3 1 2 2 2 1 1 1 2 1 2 7 13 12 12 3 2 2 3 2 1 1 5 6 39 82 100 21 3 1 2 3 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 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 0 1 2 1 0 1 2; 1HNMR: 76 75 dt 1H J 17 69 | 75 74 ddd 1H J 51 71 81 | 74 73 ddd 1H J 15 24 122 | 71 70 ddt 1H J 21 82 103 | 57 56 s 1H | 44 44 s 2H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc(S)cc1 | ir: 1 4 8 3 2 5 9 8 3 5 6 3 2 8 10 5 2 6 5 2 3 7 6 2 2 5 5 2 1 4 5 3 6 6 5 2 3 5 4 2 3 6 6 8 22 33 41 17 3 8 5 0 9 19 27 63 33 15 7 3 4 7 4 1 5 8 5 4 13 16 3 2 6 7 3 2 8 6 3 2 5 7 2 5 9 12 21 26 6 9 5 7 13 12 15 8 8 6 1 2 6 5 1 3 6 4 1 3 6 4 0 3 6 3 0 4 7 4 3 7 7 5 2 6 7 5 1 5 6 3 1 5 7 3 1 4 5 2 1 5 5 2 2 7 7 5 24 100 65 24 8 10 22 13 10 6 4 2 3 6 4 6 13 10 3 1 3 6 3 0 3 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 4 5 2 1 4 5 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 2 5 3 0 3 5 3 0 3 5 3 0 3 5 3 1 3 5 3 2 4 7 12 7 11 6 4 3 6 21 35 19 10 8 2 2 4 10 7 6 7 4 3 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 6 5 7 18 36 58 37 38 16 11 8 9 10 4 3 5 6 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5; 1HNMR: 72 71 m 2H | 67 66 m 2H | 43 43 s 1H | 29 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccnc1C(=O)Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12 | ir: 3 2 1 1 1 2 1 7 11 5 4 6 2 2 19 2 1 1 2 1 3 15 4 24 3 17 6 7 3 3 67 8 8 3 3 8 12 58 18 7 6 7 14 3 3 5 3 7 18 1 1 5 3 1 1 1 1 1 1 1 1 11 2 0 1 2 1 5 6 13 7 7 3 1 1 1 1 1 1 3 2 2 2 5 2 11 15 2 1 1 1 1 4 1 2 2 2 8 6 4 2 2 1 1 3 4 1 6 19 4 12 8 5 14 2 1 4 1 2 5 2 1 1 3 7 100 11 3 0 19 13 2 4 2 2 1 1 2 10 6 5 4 8 11 11 11 4 23 17 1 1 3 2 6 3 7 3 23 3 30 16 4 2 1 4 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 2 4 2 5 16 21 43 5 6 6 9 0 2 3 2 1 1 2 1 1 2 2 1 2 1 2 2 5 20 26 30 32 13 12 6 4 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 0; 1HNMR: 93 92 d 1H J 66 | 86 86 dd 1H J 21 41 | 85 85 s 1H | 82 82 d 1H J 22 | 79 79 d 1H J 22 | 78 77 dd 1H J 14 76 | 77 77 m 1H | 74 74 m 2H | 73 72 m 2H | 68 68 d 1H J 39 | 25 24 d 4H J 7 | 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(CC(=O)c2nc3cnccc3o2)CC1 | ir: 6 4 4 11 27 10 7 11 13 7 20 27 10 5 1 2 5 1 1 19 100 35 4 2 3 3 2 3 7 4 4 1 1 1 1 1 1 8 5 1 1 2 5 4 10 7 3 6 2 2 2 5 5 4 2 2 3 2 5 2 1 2 3 2 1 2 1 2 2 4 5 15 12 11 5 1 2 2 2 5 18 6 3 2 2 2 4 2 1 1 1 1 2 2 3 15 1 2 2 1 2 2 2 3 5 7 3 8 11 9 4 17 8 6 4 4 4 8 17 13 19 27 20 21 9 3 2 7 12 58 8 7 3 3 3 5 3 2 3 4 1 1 1 9 1 1 1 1 2 10 14 80 7 11 3 2 1 1 1 2 14 18 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 3 2 2 2 2 1 5 15 31 5 4 15 9 3 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 91 91 d 1H J 15 | 86 85 dd 1H J 14 50 | 76 76 d 1H J 49 | 37 36 ddd 2H J 57 86 123 | 35 34 m 2H | 30 29 m 2H | 21 20 m 4H | 18 17 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cn1nc(Br)n(Cc2cccc(F)c2)c1=O | ir: 7 6 5 6 2 1 2 5 4 2 5 6 16 5 3 1 1 1 1 4 3 3 8 4 1 1 4 2 2 4 4 4 5 4 22 13 4 4 2 12 44 34 13 6 7 12 16 69 11 3 2 1 1 2 2 0 2 1 1 1 2 1 3 15 5 4 3 15 9 1 1 4 1 1 1 1 3 1 1 4 2 1 1 1 3 2 1 1 4 28 1 0 1 1 1 1 0 4 6 4 2 3 2 1 1 0 1 1 1 1 0 2 1 1 2 2 8 17 37 32 23 12 6 2 4 19 13 7 6 6 11 4 2 1 2 4 9 8 3 4 100 58 11 10 29 41 9 3 3 1 1 5 2 3 24 13 37 5 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 3 5 5 2 1 2 2 1 1 11 14 19 24 68 19 18 3 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 td 1H J 51 79 | 72 72 ddt 1H J 11 21 79 | 71 70 m 2H | 51 51 t 2H J 8 | 44 44 s 2H | 38 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccnc(NCc2coc(-c3ccc(CC(N)C(=O)O)cc3)c2)c1 | ir: 10 10 6 3 5 5 7 8 4 4 6 21 13 30 30 13 14 9 8 10 7 67 100 12 10 7 3 3 4 2 2 6 8 6 4 7 3 1 1 3 2 2 2 4 5 3 4 3 2 0 2 6 2 1 4 7 17 4 4 0 12 2 5 7 4 24 15 5 11 16 23 26 19 7 17 13 23 19 97 42 25 53 7 6 1 2 5 7 2 14 10 12 25 6 12 5 3 5 5 4 3 6 6 2 1 1 3 6 4 2 3 2 4 5 5 3 2 4 5 6 4 7 8 21 14 7 11 27 20 18 26 47 42 26 17 10 3 11 14 5 9 17 11 9 5 25 8 16 20 14 5 3 8 5 4 1 1 1 1 3 11 85 4 3 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 0 1 1 1 1 0 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 2 2 1 2 2 2 2 3 3 1 2 4 3 1 2 7 5 10 20 49 16 7 6 2 3 4 6 4 17 96 25 19 7 12 23 9 7 10 10 15 9 26 17 24 55 23 4 6 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 81 80 d 1H J 50 | 80 79 d 2H J 66 | 78 77 s 1H | 77 77 m 2H | 75 75 dt 1H J 7 17 | 72 71 dq 2H J 9 79 | 69 68 m 2H | 67 66 m 2H | 46 46 dt 2H J 8 68 | 40 39 tt 1H J 51 66 | 32 31 ddt 1H J 8 51 146 | 29 29 ddt 1H J 9 51 146 | 24 24 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCN(C(=O)OCc2ccccc2)C1c1ccccc1 | ir: 5 12 3 2 2 5 3 9 20 24 6 10 17 9 17 7 6 3 5 4 3 2 1 1 1 1 2 4 10 3 9 23 3 4 5 5 7 15 34 23 22 4 28 5 2 2 1 5 2 3 7 13 8 3 5 3 3 2 1 3 1 0 2 6 15 3 3 13 8 13 6 3 1 1 1 3 2 3 3 4 1 1 1 2 1 1 2 50 5 5 4 2 3 1 6 2 2 9 5 8 10 2 3 1 2 2 3 7 6 3 5 4 2 4 21 76 10 13 2 8 8 5 20 7 7 7 1 3 10 5 2 4 5 11 35 45 32 10 3 2 2 5 7 100 11 12 7 11 5 7 80 79 6 6 3 1 1 1 1 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 2 2 1 1 2 2 3 3 7 7 4 4 6 8 6 5 8 30 21 30 52 24 11 7 6 5 1 2 3 2 3 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 9H | 73 73 m 1H | 51 51 s 2H | 47 47 s 1H | 36 35 qdd 2H J 43 62 125 | 28 27 ddd 1H J 64 84 148 | 26 26 ddd 1H J 64 86 149 | 21 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C(=O)c1ccc(C(=O)O)cc1)c1cc(-c2cnc3ccccc3c2)ccc1OC | ir: 2 1 3 3 4 5 2 3 2 2 2 2 3 5 5 6 6 11 4 4 14 74 100 9 6 4 3 7 2 3 2 2 2 2 1 1 1 2 3 4 7 6 10 13 2 3 4 3 5 2 2 10 8 8 8 5 7 17 4 1 3 5 2 3 2 3 2 2 9 8 3 5 1 3 13 2 9 16 6 20 10 3 2 2 4 1 6 8 4 2 1 3 2 6 1 1 4 1 2 1 2 3 3 4 2 2 1 1 1 1 0 1 2 2 2 41 7 3 3 2 6 5 8 7 5 6 3 3 2 2 1 2 2 1 1 1 3 2 2 3 9 28 15 26 34 11 11 5 4 8 10 4 4 5 5 13 7 2 1 1 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 0 0 1 1 0 0 0 0 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 1 1 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 10 2 3 6 8 14 23 28 6 3 6 5 5 3 3 17 41 7 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 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; 1HNMR: 90 90 d 1H J 16 | 83 83 t 1H J 20 | 81 80 m 1H | 80 80 m 2H | 79 79 m 1H | 79 79 m 2H | 78 77 td 1H J 12 76 | 77 77 d 1H J 21 | 76 75 td 1H J 16 85 | 74 73 dd 1H J 22 86 | 68 68 d 1H J 86 | 62 62 d 1H J 24 | 61 60 d 1H J 24 | 39 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(NC(=O)c2cccc3cc(C)oc23)Cc2ccccc2C1 | ir: 6 7 2 3 3 3 3 2 3 4 3 5 2 2 2 2 2 2 1 3 3 2 2 2 3 2 2 2 3 2 1 2 2 1 1 3 3 0 1 6 15 17 7 30 100 26 4 0 2 5 6 0 2 5 3 2 3 3 2 0 2 3 2 2 2 4 2 1 6 3 2 1 3 3 3 4 3 3 2 1 2 2 2 3 2 2 2 10 4 3 2 3 5 3 2 3 2 3 2 12 7 2 1 2 2 2 1 2 3 3 2 3 9 4 5 5 4 9 9 7 4 3 3 2 3 2 3 3 5 4 4 4 3 3 7 3 4 4 6 12 6 2 3 6 8 45 17 10 7 12 5 2 2 32 3 3 2 2 2 5 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 2 2 2 2 2 4 6 9 11 10 35 19 4 4 2 3 2 2 2 2 2 2 2 2 2 3 2 3 3 3 2 2 3 2 10 58 7 2 2 2 2 2 2 2 1 2 2 2 1 1 2 1 1 2 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 79 dd 1H J 11 95 | 78 77 ddd 1H J 12 22 93 | 76 76 s 1H | 75 74 t 1H J 94 | 73 72 m 4H | 66 66 m 1H | 42 41 q 2H J 61 | 35 34 dd 2H J 8 151 | 32 32 dd 2H J 8 151 | 24 24 s 2H | 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. |
C[SH](CCC(=O)O)c1csc(NC(=O)N(C2CCCCC2)C2CCCCC2)n1 | ir: 3 2 1 2 3 4 1 3 5 4 1 7 4 3 4 4 4 2 0 17 51 26 20 15 5 8 14 16 4 2 2 3 3 1 1 3 3 3 3 4 3 1 11 6 14 13 10 3 5 3 5 41 23 3 7 9 8 25 8 8 11 5 5 3 5 3 3 7 10 4 5 4 2 1 2 3 7 12 27 22 9 6 3 3 2 2 5 4 2 2 3 7 1 3 3 2 4 2 8 21 16 6 5 2 2 5 23 14 7 21 13 10 3 7 5 8 3 8 5 11 4 7 6 5 2 4 4 2 3 4 6 3 2 2 2 1 1 2 2 2 3 6 6 12 11 12 7 7 57 54 4 9 31 7 3 1 1 2 2 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 43 100 5 3 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 2 3 3 3 2 5 4 5 5 5 3 2 8 18 18 6 3 11 11 2 2 3 2 2 3 2 74 18 14 3 1 5 4 4 1 2 2 3 5 13 8 20 24 29 17 7 3 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 96 96 s 1H | 85 84 s 1H | 70 70 s 1H | 33 32 m 2H | 32 31 t 2H J 86 | 27 27 t 2H J 86 | 26 25 s 2H | 19 18 ddtd 4H J 23 63 81 120 | 17 16 m 8H | 15 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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