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CCc1cc(C)cc(CC)c1-c1c(SC)c(C(F)(F)F)nn(C)c1=O | ir: 18 16 23 26 13 22 11 11 11 10 10 10 10 10 11 19 10 11 11 11 10 12 11 12 11 19 18 13 61 21 16 14 11 10 10 12 11 16 11 11 10 11 11 12 12 11 13 19 26 16 13 11 11 12 11 11 12 11 12 13 12 12 19 18 11 12 16 17 15 15 14 15 24 21 12 13 16 15 12 11 11 11 11 11 11 12 14 20 13 11 11 11 10 23 30 18 14 17 26 35 10 11 12 12 10 12 10 20 25 16 13 30 18 19 18 14 13 17 14 14 13 11 11 11 12 12 15 12 11 13 17 11 12 12 12 16 12 10 9 29 13 15 21 10 10 10 10 10 11 13 10 11 11 9 10 13 14 0 68 5 9 17 12 9 10 12 10 9 10 11 10 9 10 11 10 9 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 11 12 13 11 11 12 11 16 14 15 11 13 11 16 17 21 25 26 100 26 10 12 11 11 10 10 11 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 70 70 s 1H | 38 37 s 3H | 28 27 qd 5H J 9 75 | 25 25 s 3H | 23 23 s 3H | 13 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N2C(=O)C(C(C)C)Cc3ccccc32)cc1 | ir: 7 5 3 4 7 6 4 5 7 5 4 5 6 6 9 5 5 5 4 6 5 4 4 5 5 4 4 12 5 4 4 5 5 5 4 7 6 7 6 5 6 4 9 28 9 3 5 8 7 6 5 10 60 11 6 6 6 4 5 8 12 5 8 8 5 5 5 9 7 14 6 11 7 7 8 6 5 4 6 5 4 4 8 7 5 5 6 15 4 5 11 8 5 29 10 6 4 6 7 6 6 5 8 6 8 7 7 6 5 19 10 8 4 4 6 4 4 6 7 7 7 7 10 8 4 14 12 9 8 7 6 6 7 6 9 10 6 7 11 4 3 6 6 5 5 7 8 0 99 37 5 16 9 4 4 7 5 4 4 5 9 9 5 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 4 4 4 4 5 4 4 4 5 4 4 4 5 4 3 4 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 4 4 5 4 4 4 4 4 4 4 4 4 4 5 6 5 5 5 6 5 5 8 7 6 8 8 9 11 16 23 100 29 12 8 10 5 4 5 5 4 4 5 5 4 4 4 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 4 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 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 4 4; 1HNMR: 74 73 m 2H | 73 72 m 3H | 71 71 dt 2H J 8 77 | 70 70 ddd 1H J 18 73 89 | 31 30 ddd 1H J 8 78 143 | 29 28 dddq 1H J 16 59 74 90 | 28 28 ddd 1H J 8 76 143 | 24 23 d 3H J 8 | 21 20 m 1H J 69 | 10 9 dd 3H J 15 68 | 9 9 dd 3H J 15 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ncc2c(cc(C#Cc3ccccc3)c(=O)n2Cc2ccccc2)c1O | ir: 2 3 2 1 3 4 3 7 11 4 2 2 1 2 3 2 2 19 5 5 2 2 4 2 4 3 4 7 4 5 9 20 8 21 34 35 26 9 17 22 10 7 10 4 6 10 10 14 15 8 3 2 1 2 1 2 7 2 1 1 1 1 1 2 3 2 3 8 9 6 1 1 1 1 1 2 3 7 11 8 2 1 2 2 1 5 10 3 3 6 2 1 1 2 2 5 12 7 12 15 6 8 4 9 3 11 19 11 3 1 1 2 8 27 2 7 3 2 1 3 3 3 2 3 2 4 2 1 3 1 6 19 8 3 4 11 6 8 11 5 3 5 12 11 24 15 4 5 3 4 52 3 4 2 2 8 13 0 1 1 1 0 0 1 3 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 0 1 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 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 2 1 1 1 0 1 2 2 5 7 10 5 100 30 19 31 71 80 5 3 1 2 2 1 3 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 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; 1HNMR: 83 83 s 1H | 83 83 s 1H | 75 74 m 4H | 74 74 ddd 1H J 37 48 86 | 73 72 m 6H | 55 54 d 2H J 9 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(Oc2ccc3c(c2)CCC(c2ccc(C(F)(F)F)cc2)O3)nc1 | ir: 10 10 18 11 9 15 6 5 6 4 6 3 6 12 8 7 6 4 9 3 2 2 3 3 2 2 3 2 1 2 2 2 4 5 8 15 5 4 6 3 2 3 5 1 1 2 2 2 3 3 3 3 8 46 40 0 10 6 2 0 2 3 1 0 2 5 11 16 5 15 4 3 2 4 2 1 2 3 3 10 14 4 2 3 3 3 14 8 7 5 6 4 3 4 15 2 3 5 9 22 11 3 1 2 6 4 1 24 4 3 2 6 91 5 0 2 3 3 1 3 3 3 2 5 5 4 19 4 5 4 2 4 3 2 3 2 8 27 3 4 3 2 2 4 2 1 2 3 7 17 8 6 18 17 22 100 59 14 5 2 2 2 7 9 3 1 1 2 1 1 2 2 1 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 3 2 2 2 3 2 2 2 3 3 4 4 4 3 4 11 13 19 38 35 11 8 3 3 4 2 0 2 3 1 0 2 3 1 1 5 45 30 40 2 1 2 2 2 2 3 3 3 81 14 2 4 2 1 1 2 2 3 2 2 2 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 1 1 1 2 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 79 d 1H J 18 | 77 76 dq 2H J 14 73 | 75 74 m 2H | 72 71 dd 1H J 21 87 | 71 70 dd 1H J 19 83 | 69 68 d 1H J 87 | 67 66 d 1H J 83 | 65 64 dt 1H J 9 20 | 51 50 m 1H | 40 40 s 2H | 30 29 dddd 1H J 7 59 84 145 | 29 28 dddd 1H J 7 59 84 145 | 23 22 m 1H | 21 20 dddd 1H J 49 59 86 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCC(c2nccnc2Oc2ccc(N)cc2)CC1 | ir: 6 21 9 18 14 18 10 10 9 6 3 3 6 12 13 13 5 5 5 3 4 5 3 6 12 6 4 8 2 3 3 2 3 3 5 4 4 3 2 2 1 2 3 2 3 3 4 2 2 3 2 2 2 8 3 11 35 10 5 2 2 2 3 1 2 3 3 1 2 8 12 3 3 1 8 3 3 5 8 9 3 2 1 2 4 19 15 2 15 4 7 4 2 2 2 2 4 3 1 2 2 3 1 2 5 12 19 7 6 8 2 6 7 5 6 6 17 15 5 9 4 3 4 3 4 8 8 3 2 2 5 5 12 4 4 3 3 2 6 2 1 2 2 1 2 2 4 55 8 7 3 2 6 8 17 25 36 100 5 6 4 0 2 31 3 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 3 2 2 4 2 1 3 3 2 2 4 2 5 3 18 2 9 24 11 3 3 1 1 1 1 1 1 2 1 1 1 1 1 1 4 56 22 10 3 1 1 1 1 2 2 3 4 46 17 9 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 d 1H J 35 | 81 80 d 1H J 35 | 74 73 m 2H | 68 67 m 2H | 42 41 s 2H | 37 36 ddd 2H J 65 91 121 | 36 35 ddd 2H J 64 92 121 | 34 33 p 1H J 60 | 23 22 ddt 2H J 63 92 141 | 21 21 s 2H | 21 20 ddt 2H J 63 90 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(N)c(F)c1 | ir: 8 23 7 24 39 12 10 15 14 6 18 2 3 4 6 4 5 5 4 2 2 2 3 2 2 1 2 1 1 2 1 1 1 2 4 3 1 5 5 3 3 3 3 2 2 4 2 1 2 4 2 1 9 19 5 17 9 3 5 2 1 1 1 1 2 5 3 5 7 2 2 2 2 2 1 5 6 7 8 3 2 1 1 1 2 1 4 5 2 2 1 6 4 3 2 1 1 1 5 10 18 3 0 1 1 1 0 1 1 1 0 1 2 3 1 5 5 2 4 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 4 3 3 3 2 10 17 37 13 5 1 1 2 9 13 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 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 2 2 2 2 1 1 2 4 4 4 14 7 17 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 3 33 40 10 1 0 1 1 0 0 1 5 51 87 20 100 4 2 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 70 69 ddt 1H J 10 18 89 | 69 68 ddt 1H J 9 17 120 | 68 67 dd 1H J 47 88 | 38 38 d 2H J 33 | 27 26 qt 2H J 9 71 | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(O)[C@H]2O1 | ir: 3 2 2 6 1 3 6 2 2 5 5 3 3 5 3 5 7 4 3 3 2 2 2 2 2 4 2 1 1 1 1 1 2 1 1 1 1 2 1 0 1 1 1 1 1 2 1 1 0 1 1 1 1 1 1 1 1 2 4 1 3 2 1 1 1 1 1 2 3 2 3 7 4 2 0 1 2 2 6 7 4 1 3 18 21 10 3 1 2 1 0 1 3 2 2 2 9 11 8 4 6 10 10 6 3 2 2 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 2 1 5 7 4 10 1 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 1 1 0 0 0 1 0 0 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 2 1 2 2 2 3 3 2 1 2 1 1 1 2 2 7 3 6 7 5 1 0 1 2 1 0 1 3 2 5 100 1 1 2 1 1 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 52 52 d 1H J 27 | 51 50 dd 1H J 20 27 | 47 47 dd 1H J 27 47 | 44 43 m 2H | 43 42 td 1H J 22 43 | 41 41 dd 1H J 21 83 | 39 39 dd 1H J 41 83 | 14 14 s 3H | 14 14 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. |
O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1 | ir: 0 5 3 8 5 7 11 4 9 9 33 22 33 22 15 12 6 13 11 5 10 4 5 2 2 4 4 3 4 3 3 3 4 7 6 5 2 3 4 2 2 3 3 3 3 3 3 2 2 4 2 4 3 9 25 18 5 4 2 2 2 2 3 3 3 4 9 8 3 3 3 2 5 2 3 7 60 35 5 5 3 3 7 4 23 2 2 2 3 4 3 2 3 3 2 3 2 4 19 17 6 3 1 4 12 14 3 4 4 2 1 2 2 1 1 2 2 2 2 4 9 4 2 7 10 7 8 3 4 2 1 2 2 2 2 2 3 4 4 11 15 3 3 3 2 2 2 2 3 18 28 8 6 8 3 3 2 1 1 2 2 0 31 3 3 2 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 2 2 2 2 2 1 2 1 2 2 2 2 1 2 2 2 4 2 2 2 2 3 2 2 1 2 2 2 3 4 10 10 14 5 11 3 3 2 7 16 55 29 10 4 4 4 2 2 1 2 3 3 3 3 5 7 16 100 8 5 4 3 2 3 3 3 3 2 3 2 2 1 2 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 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 4H | 76 75 s 2H | 69 68 m 4H | 61 60 t 2H J 64 | 45 44 d 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N)ccc3Cl)cc2F)o1 | ir: 20 22 6 4 13 9 4 3 3 3 2 5 4 2 1 2 15 7 2 4 19 7 10 6 4 3 3 4 2 3 5 6 5 2 7 4 11 13 8 8 5 3 4 2 3 5 2 2 4 11 8 13 5 39 36 22 16 4 3 3 2 0 9 4 12 10 5 11 20 9 7 4 3 1 2 2 1 1 4 18 8 1 6 4 24 14 21 10 5 7 3 3 1 2 6 5 26 2 4 2 10 2 2 1 1 1 3 13 1 1 3 2 4 7 6 4 2 2 3 2 26 6 4 8 4 2 3 2 11 5 2 1 1 1 1 1 1 1 1 1 1 2 4 9 3 1 2 1 7 5 3 11 5 18 9 9 22 8 2 2 1 1 28 63 5 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 0 1 2 1 1 2 2 2 0 2 2 3 3 14 63 23 15 8 2 2 2 2 2 1 1 1 2 1 1 2 1 3 12 42 7 2 1 2 3 3 36 100 8 4 32 56 0 4 2 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 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; 1HNMR: 88 87 s 1H | 79 77 m 2H | 77 76 dd 1H J 21 121 | 72 72 d 1H J 70 | 70 70 d 1H J 21 | 69 68 dd 1H J 20 53 | 64 63 m 2H | 47 46 s 2H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC[C@H]1CCCN1CCC(=O)N(C)OC | ir: 9 4 5 4 2 2 2 2 7 4 4 5 3 3 3 8 3 7 3 2 6 8 5 8 6 6 7 8 4 6 4 3 7 4 3 1 2 6 4 9 4 3 8 8 13 11 9 9 2 0 2 2 2 1 2 4 13 0 11 6 3 3 7 11 10 20 10 14 9 9 13 10 19 14 3 15 19 7 3 4 9 100 8 3 10 15 3 8 6 3 3 2 5 6 10 6 2 5 5 2 3 4 8 9 5 10 4 3 7 6 19 20 8 7 3 8 22 15 8 11 6 13 8 19 27 12 14 5 7 3 5 2 8 5 4 9 3 23 8 13 10 9 7 2 3 5 13 24 16 1 0 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 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 2 3 4 1 2 4 7 13 5 5 4 5 5 6 6 28 28 22 4 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 37 36 s 2H | 36 34 m 3H | 33 33 m 1H | 30 29 m 3H | 29 28 m 3H | 27 26 m 1H | 25 24 m 2H | 19 18 m 2H | 18 17 ddtd 1H J 32 50 67 130 | 17 16 m 1H | 12 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Cc2cc(-c3ccsc3)cnc2N1 | ir: 1 1 1 2 2 2 1 1 1 1 0 1 1 1 1 0 1 3 9 1 1 0 0 2 1 9 5 9 3 5 8 4 2 6 3 2 2 5 3 1 2 6 4 4 3 15 6 4 3 2 0 3 3 0 2 7 4 4 3 11 6 1 0 1 1 1 1 1 2 4 2 0 1 1 1 7 17 2 1 1 1 0 1 1 0 1 1 1 5 1 2 11 10 5 7 4 1 1 2 3 8 2 2 4 13 2 2 2 1 2 1 10 3 1 0 1 3 1 1 1 1 0 0 3 3 3 15 4 0 1 1 1 0 2 3 1 1 2 4 1 1 3 3 6 6 5 5 1 2 5 9 36 3 1 1 1 0 0 0 0 1 0 0 0 0 6 3 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 1 7 4 1 1 2 1 1 4 100 19 7 30 16 14 13 2 1 0 1 1 1 0 0 0 0 0 0 0 0 0 1 0 1 1 5 8 14 22 3 1 1 1 1 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 18 | 79 79 dt 1H J 8 18 | 75 74 m 2H | 74 74 dd 1H J 17 53 | 36 36 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nscc1O | ir: 0 3 2 1 0 1 2 1 0 2 2 1 1 2 4 3 5 13 9 7 7 12 4 1 1 2 2 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 2 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 2 1 1 1 1 1 1 4 8 3 3 15 7 2 2 11 2 1 1 1 2 4 2 4 3 4 2 4 3 0 3 3 2 1 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 1 3 1 3 1 1 1 2 1 0 0 1 1 0 0 1 1 0 4 1 1 1 2 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 2 1 2 2 2 1 1 4 3 8 6 100 3 7 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 88 s 1H | 44 44 q 2H J 64 | 14 13 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)cc(CC(=O)O)c1 | ir: 0 1 1 1 1 1 1 2 1 1 2 3 4 5 4 3 2 2 3 6 15 26 5 9 4 1 1 1 2 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 9 4 2 3 1 1 1 1 2 3 2 9 14 6 3 2 1 1 2 1 2 1 1 4 2 2 1 5 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 3 2 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 24 6 2 1 1 1 0 0 1 1 0 0 1 1 1 3 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 2 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 2 2 4 5 5 5 2 0 1 4 4 3 72 100 24 11 3 1 1 2 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 73 73 tt 1H J 9 21 | 70 69 t 1H J 22 | 68 68 tt 1H J 9 20 | 38 38 s 3H | 36 35 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc(CNc2n[nH]c(N=CN(C)C)c2C#N)cc1 | ir: 8 8 6 8 14 16 12 9 4 7 6 10 2 8 35 20 17 8 8 7 4 4 5 6 4 5 4 3 7 8 9 12 9 25 28 9 4 11 11 19 7 5 6 3 3 6 4 6 6 17 72 20 13 8 13 12 9 7 5 3 3 4 3 2 4 6 6 6 7 18 15 5 8 6 5 5 4 6 5 3 4 4 3 3 4 4 3 3 5 4 4 6 6 7 5 10 16 4 17 17 11 6 6 20 85 8 5 13 17 13 7 5 3 8 6 6 13 7 7 5 8 9 9 10 7 8 10 5 5 5 4 4 6 3 3 4 4 3 4 32 4 5 32 8 13 49 33 5 10 100 35 18 14 20 6 8 4 0 2 10 20 100 13 2 3 4 3 2 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 27 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 4 2 2 3 3 3 3 4 3 2 3 4 5 6 8 15 17 40 8 9 6 9 5 4 4 4 3 3 3 3 4 4 3 4 4 4 8 11 21 19 19 68 52 51 32 19 12 9 4 6 5 4 3 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 91 90 s 1H | 80 80 h 1H J 11 | 76 76 m 2H | 74 73 dq 2H J 9 80 | 71 70 t 1H J 44 | 48 47 dt 2H J 10 46 | 29 28 d 7H J 11 | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)COc2cc(OS(=O)(=O)C(F)(F)F)ccc21 | ir: 6 8 10 7 3 14 21 15 10 35 25 15 3 5 9 6 3 8 4 19 4 12 16 6 15 5 6 2 2 3 3 2 2 4 4 2 3 5 3 1 2 3 3 0 2 4 3 2 3 34 8 5 5 37 39 50 26 8 5 7 5 6 4 4 5 6 11 21 38 100 25 55 7 7 3 4 4 5 2 1 4 5 4 14 44 56 71 18 12 7 5 2 4 4 2 2 7 11 7 3 4 3 1 2 4 3 1 2 4 2 2 3 4 2 0 2 6 5 2 5 4 4 1 5 4 2 4 4 7 4 2 3 4 1 1 3 3 1 1 3 3 3 4 4 3 1 1 3 4 5 54 6 9 6 4 4 3 0 1 4 3 3 4 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 4 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 3 3 2 2 3 2 1 3 5 5 5 5 11 33 22 35 13 6 3 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 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 72 72 d 1H J 79 | 70 69 d 1H J 23 | 69 68 dd 1H J 23 80 | 42 41 s 2H | 14 14 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccc(OC)c(Oc2ccc(Br)cc2CN2C(=O)O[C@@H](c3ccccc3)[C@H]2C)c1 | ir: 12 8 5 8 8 6 3 7 12 8 9 20 16 5 1 8 7 4 2 7 8 4 2 5 7 5 6 16 8 13 8 9 15 60 8 13 8 3 7 13 23 14 5 28 11 2 4 7 7 5 5 9 10 83 23 14 9 4 5 8 5 5 11 19 10 3 7 9 12 15 7 10 6 5 7 9 6 5 7 8 5 9 9 7 2 4 14 13 15 15 11 7 3 4 7 17 5 10 9 7 5 8 20 19 3 5 9 4 1 3 7 6 3 5 11 9 4 6 16 25 23 17 9 10 6 11 14 4 3 7 8 10 13 9 13 8 3 6 6 4 4 13 34 16 32 13 8 7 9 27 100 42 18 19 8 1 3 8 5 0 3 8 7 1 3 8 4 1 4 7 4 0 4 7 4 0 4 7 3 1 4 7 3 1 4 6 3 1 4 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 5 5 2 2 6 4 2 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 5 5 3 2 5 5 2 2 5 5 2 2 5 4 2 3 6 4 2 3 6 5 2 5 8 7 2 4 7 7 6 9 16 17 11 21 53 37 16 8 13 6 3 6 9 5 4 5 6 3 2 5 5 3 2 5 5 3 2 5 5 3 2 5 5 2 3 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 1 3 6 4 1 3 6 4 1 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2; 1HNMR: 76 75 dd 1H J 23 89 | 75 75 dd 1H J 9 22 | 74 73 m 6H | 70 69 m 2H | 69 68 d 1H J 85 | 67 67 dt 1H J 8 17 | 55 54 d 1H J 28 | 49 48 dd 1H J 9 137 | 46 45 dd 1H J 9 137 | 40 39 m 1H | 39 39 s 3H | 37 36 s 2H | 36 36 d 2H J 9 | 12 12 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)cs1 | ir: 2 6 5 10 4 3 5 3 2 3 7 5 6 6 9 6 6 6 5 2 4 2 4 6 12 8 8 17 9 3 6 10 4 4 7 13 8 32 11 12 44 7 7 23 13 4 7 6 5 6 4 2 3 4 4 0 2 9 9 6 4 3 5 1 2 2 3 2 8 5 8 6 3 3 4 8 3 2 2 3 5 3 2 3 2 2 2 3 3 2 1 2 2 5 2 9 10 6 5 4 3 2 1 2 2 4 1 2 1 2 3 4 6 4 1 3 2 5 4 7 6 4 4 3 11 28 8 5 3 3 3 5 10 4 2 17 7 3 3 2 6 8 4 5 21 36 62 28 17 5 9 9 9 16 6 4 2 2 9 61 12 1 2 4 2 46 4 3 1 1 1 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 2 2 2 2 3 2 4 11 9 11 29 17 7 5 4 3 3 2 1 2 2 2 1 1 2 2 3 2 22 3 4 3 2 2 1 2 2 3 4 4 14 100 14 4 4 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 s 2H | 81 81 d 1H J 21 | 80 79 dd 1H J 17 74 | 79 78 m 2H | 78 77 d 1H J 69 | 75 74 m 4H | 66 66 s 2H | 27 27 s 3H | 18 17 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCS)OCc1ccccc1 | ir: 5 2 1 2 4 6 1 4 2 2 1 6 4 1 0 1 2 3 2 2 2 4 4 3 3 2 1 3 5 7 10 7 8 18 22 8 8 11 5 9 55 12 9 8 7 15 13 4 6 2 6 5 2 1 2 2 2 4 7 5 2 1 2 2 5 6 11 11 8 21 4 3 1 0 1 1 1 2 4 2 1 1 1 1 1 1 2 2 22 12 6 5 1 2 2 6 9 14 7 5 9 7 2 3 4 15 12 3 1 1 2 2 1 3 4 6 4 4 14 12 15 14 8 5 2 6 7 20 4 2 3 4 5 10 14 41 8 3 4 2 3 11 13 23 54 26 18 5 2 3 3 3 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 6 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 5 5 5 5 7 2 3 3 2 3 7 24 23 24 48 100 31 22 14 4 2 1 1 2 1 11 3 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 5H | 51 51 s 2H | 27 26 q 2H J 65 | 25 24 t 2H J 82 | 20 19 tt 2H J 64 82 | 15 15 t 1H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1sccc1CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(C(C)C)c2ccccc21 | ir: 1 1 3 4 1 1 4 1 1 1 2 1 3 4 5 4 6 11 7 2 3 5 6 13 6 4 11 6 4 6 5 2 1 4 5 4 2 4 3 3 12 37 12 26 26 17 29 44 15 4 2 1 2 3 2 1 1 2 1 0 2 3 2 0 3 2 2 2 5 7 7 9 4 3 1 5 8 4 20 6 6 6 5 2 2 3 2 1 2 3 26 1 3 2 1 3 2 2 1 3 3 4 8 5 3 20 3 6 3 7 7 5 4 4 4 5 2 4 2 4 3 7 14 9 7 9 4 14 6 3 3 7 16 5 3 3 6 3 1 3 4 17 18 5 36 7 3 10 100 34 42 10 13 33 5 7 6 1 1 2 2 3 13 4 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 3 2 2 1 2 2 2 1 1 2 3 2 5 10 11 17 7 20 70 32 11 34 12 5 3 2 0 2 2 2 1 1 1 1 1 1 2 1 2 3 5 13 50 93 15 3 2 2 2 0 0 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 s 1H | 84 84 d 1H J 95 | 78 77 dd 1H J 15 79 | 76 75 d 1H J 59 | 75 74 td 1H J 15 78 | 74 73 dd 1H J 15 75 | 72 71 td 1H J 15 80 | 71 71 m 2H | 70 69 t 1H J 76 | 68 68 m 1H | 67 67 ddd 1H J 11 21 77 | 56 55 d 1H J 95 | 53 53 dd 1H J 8 138 | 53 52 dd 1H J 8 138 | 32 31 hept 1H J 65 | 25 25 s 2H | 23 23 t 3H J 6 | 12 11 dd 6H J 64 110 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc2[nH]c(C3CCC3)nc2cn1 | ir: 11 6 7 16 21 8 1 9 13 8 4 20 41 67 16 36 23 19 26 40 66 28 5 23 16 15 57 80 33 14 6 12 9 1 5 17 33 42 16 10 9 1 4 22 35 11 12 11 7 4 18 12 13 11 5 10 9 6 14 16 8 3 13 17 17 6 12 11 9 4 13 22 36 42 13 17 5 5 8 8 4 3 7 9 5 3 18 27 11 5 8 7 2 4 10 8 35 39 20 23 28 36 30 10 3 9 27 44 25 11 11 97 17 5 13 6 0 6 12 8 5 35 53 23 4 8 11 6 16 14 15 6 8 13 12 16 16 25 17 8 4 9 13 7 5 13 14 19 8 7 9 6 14 16 20 4 7 9 7 2 6 24 89 32 7 9 5 1 5 9 5 1 5 9 5 1 5 9 4 2 6 8 4 2 6 8 4 2 6 8 4 2 6 8 3 3 7 7 3 3 7 7 3 3 7 7 2 4 7 7 2 4 8 6 2 4 8 6 2 4 8 6 1 5 9 5 1 5 9 5 1 5 9 5 1 5 8 4 2 6 8 4 2 6 8 4 3 6 8 3 2 7 7 3 3 7 8 3 4 7 7 3 4 8 6 2 4 7 6 2 4 8 6 2 4 10 10 11 11 14 8 5 6 16 14 6 23 55 34 6 8 9 6 3 6 9 5 3 6 8 4 2 6 9 4 3 7 8 4 5 10 17 31 100 66 35 23 8 10 8 5 5 8 7 2 4 7 6 3 4 8 6 2 4 8 5 2 5 8 5 2 5 8 5 2 5 8 5 2 5 8 4 2 6 7 4 3 6 7 4 3 6 7 4 3 6 7 4 3 7 7 4 3 7 6 3 4 7 6 3 4 7 6 3 4 8 6 2 4 7 5 2 5 8 5 2 5 8 5 2; 1HNMR: 94 93 d 1H J 14 | 85 85 dd 1H J 14 39 | 75 75 d 1H J 39 | 33 33 m 1H | 22 20 m 2H | 19 18 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc(-c2cncc(C(=O)NCCc3ccccc3)c2)c(C)[nH]c1=O | ir: 3 5 5 10 6 5 7 8 8 9 3 3 1 2 4 3 3 4 8 10 13 11 23 11 6 7 2 7 4 9 13 7 5 10 17 19 18 16 61 59 49 24 9 4 4 8 9 14 36 33 15 19 3 13 14 6 3 8 4 4 2 4 4 1 6 4 5 3 15 26 7 5 6 11 6 8 4 3 17 15 8 3 3 1 5 3 2 1 7 9 1 4 10 16 4 2 3 6 4 3 3 2 1 5 7 4 0 3 4 11 10 20 18 10 15 20 8 10 6 9 10 25 10 29 17 9 12 3 18 4 3 3 2 3 6 14 6 2 3 5 16 16 22 29 24 92 100 58 14 22 14 33 44 14 3 6 4 3 22 58 19 15 19 11 7 4 2 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 0 2 2 0 1 2 2 1 1 2 2 0 1 3 2 1 3 4 3 3 4 5 3 1 3 4 7 16 15 12 32 45 64 21 23 6 6 6 3 1 2 4 2 2 4 5 2 2 4 5 4 4 7 22 37 55 42 60 29 16 6 2 3 3 2 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 95 95 s 1H | 89 89 t 1H J 16 | 88 88 t 1H J 16 | 83 83 t 1H J 17 | 79 79 t 1H J 49 | 78 78 t 1H J 13 | 73 73 m 2H | 73 72 m 3H | 35 34 q 2H J 52 | 28 28 tt 2H J 8 52 | 27 27 qd 2H J 13 76 | 25 25 s 2H | 11 11 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccccc1-n1nc2c3ccccc3n(Cc3ccc(-n4cccn4)cc3)cc-2c1=O | ir: 1 2 3 4 3 3 5 9 7 4 2 3 2 4 3 6 6 4 2 5 6 6 4 3 6 1 2 1 2 1 2 3 1 1 1 2 3 2 2 2 9 5 33 9 5 25 12 5 5 1 4 9 2 5 1 2 14 5 1 1 2 2 1 1 1 1 2 2 4 13 2 1 1 3 8 7 2 3 3 1 1 1 3 1 2 2 3 7 2 11 2 2 4 2 1 1 2 1 1 1 2 2 1 2 4 4 1 1 1 1 0 1 1 1 3 1 1 1 2 1 1 0 1 1 2 2 1 1 1 2 8 4 12 2 3 2 2 5 1 2 2 8 5 2 3 2 2 7 2 6 10 6 12 13 7 14 100 23 4 0 3 14 2 2 1 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 1 0 1 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 1 2 1 1 2 6 11 21 26 28 10 17 33 3 5 1 0 1 1 1 0 1 1 0 0 1 8 23 9 1 0 1 1 1 1 3 2 2 23 43 7 4 1 1 2 1 1 1 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 dd 1H J 13 88 | 80 79 d 1H J 26 | 77 77 d 1H J 18 | 77 76 m 3H | 76 76 t 1H J 9 | 74 74 t 1H J 9 | 74 74 q 1H J 10 | 74 73 ddd 1H J 13 73 86 | 73 72 m 2H | 73 72 s 1H | 71 70 m 2H | 66 66 s 2H | 65 65 dd 1H J 18 26 | 53 53 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2ccc(F)cc2)cc1OC(C)C | ir: 5 7 19 9 8 11 10 15 20 25 1 3 8 3 1 2 4 3 3 3 2 3 5 16 7 2 1 0 1 1 1 1 5 13 3 2 11 16 2 1 1 1 1 3 1 1 1 2 2 2 4 7 32 100 74 22 59 8 5 4 2 2 2 1 1 4 36 34 19 3 39 17 4 3 7 5 2 11 2 1 8 4 2 3 1 2 4 2 2 3 4 9 4 1 1 1 1 1 1 2 4 6 2 1 1 1 1 3 0 2 3 6 33 18 15 5 6 11 13 16 13 5 3 1 1 2 5 6 7 5 2 2 1 1 1 1 1 2 2 2 7 7 18 74 44 12 6 94 9 7 14 43 57 11 9 7 3 1 1 2 2 1 1 1 7 15 1 1 1 0 1 0 1 0 1 1 1 1 1 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 2 2 2 1 1 1 1 2 0 1 6 5 2 5 11 42 11 89 49 71 24 4 4 3 4 1 0 2 3 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 83 | 75 74 m 2H | 74 74 dd 1H J 17 83 | 72 72 d 1H J 17 | 72 71 ddt 2H J 17 86 99 | 47 46 hept 1H J 57 | 39 39 s 2H | 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. |
COC(=O)[C@H](C)N(C)C(C)=O | ir: 10 11 3 3 1 2 3 2 3 4 10 6 9 12 9 3 2 1 1 1 1 1 1 4 6 18 11 6 2 4 15 4 2 2 1 3 5 2 1 1 1 0 0 1 1 0 1 0 0 1 0 1 0 0 1 1 2 0 0 1 0 2 2 2 0 1 2 7 11 17 17 1 4 11 19 8 12 4 2 2 2 1 1 0 0 1 1 1 1 1 1 1 10 12 1 1 2 1 1 3 1 1 0 2 2 1 1 6 8 7 4 2 1 4 17 10 6 7 6 6 4 2 3 6 10 17 4 6 5 6 8 6 10 8 9 9 2 1 1 2 4 3 1 16 100 7 4 100 4 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 4 2 1 2 1 1 2 3 2 4 5 6 6 10 22 6 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 44 43 qq 1H J 16 77 | 37 37 s 3H | 29 29 d 3H J 14 | 21 21 s 3H | 14 14 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1C1CCOC1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2 | ir: 14 6 12 5 5 6 7 9 9 19 22 15 2 5 6 11 16 13 14 34 13 34 54 9 2 5 9 8 5 3 3 1 9 4 2 4 5 8 13 13 11 82 22 68 50 34 18 10 10 18 10 39 7 3 5 7 27 7 80 27 19 15 29 10 13 15 34 27 21 11 57 61 35 44 16 25 9 4 5 4 11 7 18 9 4 2 3 3 4 3 6 17 10 4 6 4 11 8 2 2 9 12 5 17 24 35 16 4 9 12 12 5 8 5 5 5 8 13 40 13 93 28 80 29 66 28 77 21 54 83 9 46 48 63 10 30 71 30 28 17 10 3 2 2 3 10 23 3 3 18 2 18 65 6 12 86 53 8 3 3 1 2 2 3 5 8 1 2 2 0 1 2 1 0 1 1 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 2 2 1 2 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 3 2 2 3 8 10 5 7 3 3 4 5 5 2 5 9 10 6 65 20 10 76 100 64 72 20 23 5 8 8 4 4 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1; 1HNMR: 76 76 d 1H J 8 | 75 75 t 1H J 17 | 74 74 dd 1H J 16 55 | 72 72 dd 1H J 17 54 | 68 68 s 1H | 53 52 d 1H J 154 | 52 51 d 1H J 154 | 39 38 m 2H | 38 38 s 3H | 38 37 ddd 1H J 27 46 108 | 37 36 m 1H | 32 31 m 1H | 30 30 s 3H | 26 25 dddd 1H J 27 46 56 134 | 23 22 dddd 1H J 27 48 57 132 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)Nc1nc2ccc(Oc3cc(N)c(F)cc3Cl)nc2s1 | ir: 12 14 20 8 6 11 12 5 7 4 4 2 1 3 5 1 2 4 5 4 5 5 3 2 2 3 3 1 1 4 3 1 1 3 3 1 2 6 5 7 7 4 7 5 6 7 7 9 10 5 9 3 5 15 14 4 3 6 6 1 2 3 1 0 2 3 3 3 9 7 2 2 3 3 3 3 3 3 2 2 4 7 4 5 3 3 1 1 3 3 1 1 3 2 1 2 9 3 4 2 3 3 0 1 3 2 0 2 3 2 0 2 7 4 3 3 5 3 0 2 6 5 1 2 5 3 1 2 3 1 0 2 3 1 2 7 6 11 9 6 3 2 1 3 3 23 7 8 5 3 100 17 13 3 7 18 48 31 4 5 3 2 8 7 2 1 1 3 2 1 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 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 0 1 2 2 0 1 2 2 0 1 3 1 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 2 1 2 3 2 1 2 5 3 3 3 3 29 9 10 5 2 1 3 4 2 1 2 2 2 1 2 3 1 1 3 19 17 4 5 7 12 23 12 4 3 4 2 12 14 3 3 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 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: 78 77 d 1H J 75 | 72 72 d 1H J 42 | 71 71 d 1H J 121 | 68 68 d 1H J 75 | 39 38 d 2H J 33 | 25 24 q 2H J 71 | 12 11 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2nc(-c3ccccn3)n[nH]2)c1 | ir: 1 1 1 2 3 1 1 1 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 0 1 3 2 1 6 38 25 9 5 3 0 1 1 0 1 5 17 1 2 2 1 1 5 7 1 0 1 1 0 0 1 2 1 1 2 5 2 1 3 1 1 1 3 2 0 0 2 3 2 1 2 2 1 1 0 0 0 0 1 1 0 1 1 1 1 2 2 2 1 10 4 1 1 1 4 1 0 4 3 1 0 1 8 26 3 1 1 3 10 3 2 3 1 1 1 2 2 1 1 1 3 4 0 1 2 3 1 1 2 5 1 1 1 2 2 2 1 1 1 0 1 3 3 1 4 8 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 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 1 0 0 1 1 0 0 0 1 1 0 1 1 1 1 14 25 7 2 2 1 1 0 0 1 0 0 1 1 0 0 1 2 5 24 100 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 dd 1H J 17 41 | 83 83 dd 1H J 14 92 | 79 78 m 2H | 74 74 t 1H J 22 | 74 73 m 2H | 69 69 ddd 1H J 13 22 81 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOC1(O)CN(C)C2=C(C(=O)N(Cc3ccc(F)cc3)CC2)C1=O | ir: 40 35 15 33 27 11 9 26 22 11 9 31 25 11 10 17 26 10 1 21 29 17 28 20 29 20 8 15 18 10 11 20 27 10 9 21 18 18 10 17 15 5 10 18 14 4 10 22 16 6 37 56 82 13 22 80 73 9 23 25 15 1 61 37 15 8 50 84 37 3 17 33 15 3 16 21 10 26 36 30 15 16 70 97 34 12 36 59 15 11 25 19 17 11 24 24 32 23 17 16 15 13 29 20 11 15 18 11 1 14 25 12 2 20 31 19 8 20 31 12 3 17 28 10 15 18 20 9 3 18 19 8 6 19 21 11 13 49 38 10 9 21 20 100 64 21 28 48 14 22 15 5 19 16 13 2 6 18 13 3 51 22 11 2 8 17 9 2 9 17 9 0 9 17 8 1 9 17 8 1 10 16 7 2 11 16 6 3 11 15 6 3 12 14 6 4 13 14 5 4 13 13 4 5 14 13 3 5 15 11 3 6 15 11 2 7 16 10 2 7 16 10 1 8 17 9 0 8 17 8 0 9 17 8 1 10 16 7 2 10 16 7 2 11 15 6 3 12 14 6 3 12 14 5 4 13 13 4 5 13 13 5 5 14 12 4 7 15 12 4 7 15 12 5 9 18 15 8 11 17 18 3 19 25 29 6 39 83 42 19 19 28 16 8 26 93 20 6 11 15 8 4 11 14 6 4 11 13 6 6 12 12 5 5 13 12 5 6 13 12 5 7 14 11 4 7 14 11 3 7 14 10 3 8 15 10 2 8 15 9 2 9 15 9 2 9 15 8 3 10 14 8 3 10 14 7 4 10 13 7 4 11 13 6 5 11 12 6 5 12 12 5 6 12 11 5 6 13 11 5 7 13 11 4 7 13 10 4 7 14 10 3 8 14 9 3 8 14 9 3; 1HNMR: 74 73 ddt 2H J 9 35 81 | 71 70 m 2H | 59 58 ddt 1H J 57 113 167 | 53 52 m 1H | 52 51 ddt 1H J 13 24 165 | 50 49 s 1H | 46 46 d 2H J 9 | 42 42 ddt 1H J 13 57 146 | 41 41 ddt 1H J 14 57 147 | 37 36 d 1H J 126 | 36 35 m 2H | 34 34 d 1H J 126 | 30 30 s 3H | 27 26 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@@H]1COc2cc(N[C@@H]3COc4c(Nc5cc(C)ccn5)cccc43)ccc21 | ir: 3 6 5 8 18 16 30 5 5 13 3 9 7 8 9 13 9 10 4 4 5 5 14 9 10 16 14 24 8 11 4 26 18 23 9 13 9 3 4 3 3 3 4 10 4 6 6 14 47 39 6 3 5 18 32 5 3 2 3 5 3 7 6 7 10 10 12 12 15 11 3 2 7 6 8 17 9 7 2 2 3 3 3 3 3 2 2 2 4 6 8 21 13 6 2 4 9 6 3 8 4 9 3 4 8 12 5 4 8 7 7 14 8 14 6 5 5 4 8 6 8 4 3 7 9 5 3 4 4 3 3 3 7 9 34 11 3 7 7 13 14 5 27 98 41 5 5 21 6 5 5 11 6 11 24 4 4 3 3 9 3 10 27 24 6 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 2 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 2 3 5 3 3 3 4 4 2 6 4 3 5 17 3 14 90 20 16 6 4 3 4 3 2 3 3 2 2 3 3 3 3 3 3 2 7 11 7 15 59 100 30 15 9 4 3 3 3 3 3 4 2 3 3 2 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 81 81 d 1H J 50 | 78 78 s 1H | 76 76 d 1H J 82 | 75 74 dd 1H J 12 78 | 73 73 d 1H J 19 | 73 72 t 1H J 80 | 72 72 dd 1H J 7 88 | 72 71 dt 1H J 10 81 | 68 68 m 1H | 66 65 dd 1H J 22 88 | 65 64 d 1H J 21 | 52 51 m 1H | 45 44 dd 1H J 16 112 | 44 43 dd 1H J 33 111 | 43 42 dd 1H J 37 112 | 42 41 dd 1H J 52 112 | 37 36 m 1H | 36 35 s 3H | 29 28 dd 1H J 82 167 | 27 26 dd 1H J 83 166 | 24 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1csc2ccc(C(=O)O)c(Cl)c12 | ir: 1 1 0 1 2 2 3 1 1 6 1 3 3 1 3 2 2 9 7 9 30 41 10 10 5 3 0 2 2 2 1 1 1 0 0 1 1 0 0 1 2 1 0 1 1 0 0 1 1 1 1 1 1 1 4 4 7 2 2 1 1 0 1 3 1 0 1 1 0 0 1 2 1 0 2 8 8 2 9 19 12 2 4 1 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 5 4 1 2 3 2 1 1 1 0 1 2 1 2 11 20 2 0 1 3 1 0 11 1 1 1 1 1 1 1 1 5 1 1 4 5 1 1 2 2 4 1 1 4 2 2 3 1 0 1 1 1 1 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 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 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 1 1 2 1 1 4 11 4 11 4 2 1 1 2 2 100 35 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 79 79 d 1H J 81 | 73 73 d 1H J 81 | 70 70 s 1H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC1SC(c2cccc(Cl)c2Cl)c2cc(Cl)ccc2NC1=O | ir: 2 2 0 2 8 6 2 4 3 12 21 7 13 54 15 2 12 14 13 51 33 45 14 9 12 6 5 2 13 20 2 4 13 18 3 4 4 6 9 22 31 17 8 2 16 7 7 29 2 3 3 3 11 11 22 13 2 1 1 4 23 5 3 9 13 2 3 8 4 2 2 2 1 1 5 4 6 5 19 60 8 7 5 8 7 8 6 2 5 3 1 3 4 6 1 5 10 9 13 7 13 22 7 3 11 12 8 3 13 4 1 1 2 2 1 1 3 5 5 10 7 12 9 7 2 1 4 4 6 17 79 19 20 8 4 3 3 3 3 21 7 1 6 65 3 4 3 2 3 6 1 9 29 16 66 16 10 9 5 1 2 4 17 3 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 2 1 2 1 2 1 5 5 6 3 3 12 3 5 2 15 21 37 100 45 20 9 2 3 3 3 4 70 18 6 2 2 0 1 5 3 2 2 2 2 2 11 42 35 8 4 4 4 2 2 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 d 1H J 81 | 75 75 m 2H | 74 73 m 3H | 73 72 dd 1H J 22 81 | 56 56 t 1H J 8 | 41 41 t 1H J 70 | 32 31 dd 1H J 69 164 | 30 29 dd 1H J 69 164 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccccc1F)c1c[nH]c2c1-c1ncncc1CCC2 | ir: 0 2 3 3 4 4 3 2 0 2 4 2 1 3 4 1 0 2 4 3 3 3 4 2 1 7 14 9 7 3 8 3 2 5 6 4 3 5 5 16 59 41 82 100 16 10 14 4 13 7 3 1 2 3 3 0 2 4 2 3 4 5 2 0 3 3 1 1 2 3 3 1 2 4 3 2 3 3 1 1 2 5 5 2 2 4 1 2 10 4 4 4 5 4 2 5 9 6 3 2 3 3 4 2 4 7 5 2 4 2 2 6 22 10 3 5 4 3 5 6 4 2 6 7 7 4 1 4 5 3 5 4 3 2 2 11 4 13 10 3 5 22 4 8 32 12 23 25 6 22 8 9 32 14 19 29 10 30 23 8 5 2 2 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 1 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 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 3 2 1 2 3 2 1 2 3 3 1 2 3 2 5 5 5 12 39 23 7 5 4 3 3 2 1 2 2 2 1 2 3 2 2 3 3 2 2 4 6 11 23 20 22 17 13 10 6 3 2 2 2 1 2 3 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 90 89 d 1H J 18 | 85 84 dt 1H J 9 17 | 77 76 ddd 1H J 13 35 90 | 76 75 d 1H J 71 | 73 72 td 1H J 14 86 | 72 71 m 1H | 71 70 tdd 1H J 15 41 81 | 29 28 td 2H J 9 102 | 28 28 t 2H J 87 | 22 21 tt 2H J 87 101 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)N1CCC[C@@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl | ir: 3 7 22 4 3 3 10 3 3 2 1 1 0 2 2 6 8 1 6 2 6 2 2 1 1 3 2 3 4 2 2 2 1 3 2 3 6 11 22 21 96 7 3 24 3 5 4 1 3 2 2 0 1 2 1 1 1 1 2 1 1 1 6 7 6 6 11 2 2 2 1 3 2 1 1 1 1 1 0 0 1 1 0 0 1 6 0 1 1 1 9 1 1 1 2 1 1 1 0 1 2 1 1 2 3 7 4 2 2 2 1 1 3 6 11 1 3 2 4 3 5 7 5 3 5 3 1 1 3 6 2 1 1 1 1 1 1 1 16 4 1 3 6 4 3 3 6 33 13 2 16 100 32 7 3 2 23 3 1 0 1 21 1 1 1 1 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 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 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 2 1 1 0 1 9 4 2 1 1 0 1 2 1 2 1 0 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 11 38 40 80 25 5 2 3 1 1 3 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 81 81 s 1H | 73 73 d 2H J 78 | 69 69 t 1H J 56 | 61 61 t 1H J 43 | 42 41 qdt 1H J 17 35 52 | 40 39 dt 1H J 54 138 | 39 38 s 3H | 38 37 dt 1H J 55 138 | 36 36 dddd 1H J 17 35 51 126 | 35 35 ddd 1H J 34 51 127 | 33 32 qd 2H J 43 65 | 21 20 m 1H | 20 17 m 4H | 11 10 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1N1CCN(CCCNc2ccc(F)cc2)CC1 | ir: 5 4 16 5 4 6 11 9 7 4 12 2 4 5 7 7 10 5 6 6 3 4 5 4 3 4 4 2 3 3 2 2 2 1 1 1 1 1 2 0 2 7 26 41 5 3 1 2 1 1 1 1 3 8 8 57 8 2 7 4 2 0 3 3 8 4 3 2 2 6 5 7 12 4 4 4 2 2 1 5 49 5 9 15 11 47 4 10 2 2 1 1 1 2 1 1 1 3 1 7 13 7 17 5 18 18 4 1 0 1 1 1 3 2 3 2 1 1 3 2 1 1 3 3 1 4 4 2 1 3 1 2 1 1 1 6 3 9 17 9 17 8 1 4 9 18 2 1 10 100 12 16 34 5 2 4 2 1 1 0 1 1 5 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 0 0 2 1 3 3 9 10 27 39 21 16 6 1 1 1 2 2 2 1 1 1 0 1 1 1 1 1 6 4 6 4 12 76 46 37 9 2 1 2 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; 1HNMR: 70 68 m 9H | 48 47 t 1H J 50 | 39 38 s 2H | 32 32 td 2H J 51 59 | 30 30 m 4H | 28 27 m 4H | 26 26 t 2H J 58 | 19 19 p 2H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OCCN1CCN1CCN(C2Cc3cc(Cl)ccc3Oc3ccccc32)CC1 | ir: 18 8 26 29 28 26 9 18 17 20 8 3 7 5 7 9 3 11 5 5 8 8 5 5 3 3 4 1 1 3 3 10 4 7 7 2 2 4 3 4 7 11 16 16 50 11 8 3 3 11 3 5 5 10 82 4 12 35 11 4 5 11 10 4 5 5 7 1 18 6 8 1 8 4 2 3 16 10 9 20 100 33 8 17 21 28 19 17 20 40 22 13 15 20 32 9 8 27 24 29 5 9 8 13 7 8 4 5 8 3 5 6 4 9 7 15 14 29 23 23 24 12 7 8 8 17 15 11 4 5 4 7 6 5 2 9 11 54 7 6 3 5 6 17 19 4 6 4 9 45 62 27 17 12 4 4 2 1 1 6 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 2 5 5 9 13 5 5 3 4 9 6 12 14 24 35 68 57 21 16 15 3 2 2 2 2 2 2 2 2 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 74 73 ddd 1H J 13 73 81 | 73 73 dt 1H J 9 26 | 73 72 m 2H | 71 71 ddd 1H J 12 74 84 | 70 69 dd 1H J 12 81 | 69 68 d 1H J 88 | 44 43 m 2H | 41 40 m 1H | 35 35 m 2H | 34 33 t 2H J 61 | 31 31 ddd 1H J 9 77 139 | 31 30 ddd 2H J 37 58 114 | 29 27 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccnc2c1=O | ir: 1 4 4 3 0 5 6 3 1 3 4 3 8 5 4 4 4 15 11 6 2 3 3 1 2 5 3 1 1 4 3 2 9 20 5 29 73 4 7 3 5 6 25 23 2 1 3 3 7 3 2 1 2 2 7 10 20 4 3 1 3 5 4 15 6 3 4 2 2 3 2 2 6 7 3 5 5 3 1 1 2 3 7 6 2 7 5 7 13 16 8 3 3 6 6 5 10 15 10 10 17 3 3 3 7 6 1 2 3 2 2 4 15 6 5 3 3 6 13 4 4 4 11 7 7 16 9 3 7 9 5 3 3 2 2 7 11 9 6 15 7 17 25 4 3 5 4 100 13 3 2 4 19 19 10 4 3 3 4 4 3 3 3 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 1 2 2 1 3 2 2 1 2 3 3 3 6 6 16 21 25 5 18 17 6 2 2 2 1 2 2 1 2 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 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: 88 88 t 1H J 9 | 86 85 dd 1H J 22 44 | 77 77 m 2H | 77 76 m 5H | 74 73 m 2H | 73 72 m 1H | 54 54 d 2H J 9 | 43 42 q 2H J 71 | 13 12 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)N1CCC(N2Cc3cnc(COC(=O)CN4CCCCC4=O)n3C2=O)CC1 | ir: 3 4 4 7 4 4 6 4 7 3 5 3 9 3 2 1 1 1 1 2 1 1 2 12 10 2 2 3 4 6 2 1 2 1 1 7 13 4 4 1 1 2 2 3 7 4 3 3 4 2 3 5 2 9 7 9 8 25 19 12 6 12 22 9 3 2 3 3 7 6 2 2 3 4 4 9 2 2 1 1 1 1 8 9 5 6 4 4 14 8 19 11 3 4 2 1 4 5 18 14 9 8 1 11 15 13 13 46 30 13 19 4 63 16 5 24 42 17 21 39 36 47 22 21 15 6 13 18 32 39 37 6 8 5 4 4 2 5 3 2 1 5 18 19 3 16 20 9 2 2 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 1 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 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 5 3 4 10 12 20 21 19 16 12 11 15 11 8 20 35 100 60 23 10 3 27 10 3 2 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 65 65 d 1H J 9 | 54 53 s 2H | 44 44 d 2H J 7 | 44 43 p 1H J 51 | 41 41 s 2H | 37 36 ddd 2H J 55 82 121 | 34 33 m 4H | 24 24 dddt 2H J 15 31 57 72 | 22 21 ddt 2H J 53 82 121 | 19 18 ddt 3H J 52 81 119 | 18 17 m 4H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1cc(Br)cc2c3c([nH]c12)CC1CCC3N1 | ir: 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 2 0 1 0 0 0 0 0 0 1 1 4 2 1 0 1 0 0 0 0 4 0 0 0 0 0 0 0 1 0 1 1 0 0 1 0 0 7 1 1 0 0 1 9 1 0 3 1 1 1 2 2 1 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 5 2 2 1 1 1 1 0 1 1 4 1 2 5 1 1 1 0 0 0 3 1 1 1 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 1 9 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 2 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 0 100 1 0 0 1 2 11 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 77 77 d 1H J 20 | 76 75 d 1H J 22 | 44 43 dt 1H J 31 55 | 41 40 t 1H J 55 | 34 33 dtt 1H J 30 45 58 | 29 28 dd 1H J 44 148 | 27 26 dd 1H J 46 148 | 23 22 m 1H | 21 20 m 2H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(-c2ccccc2)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1 | ir: 2 3 3 4 3 4 3 18 5 5 11 5 8 4 8 14 2 2 1 1 1 1 2 4 3 2 2 5 12 5 2 8 10 3 2 6 19 22 2 4 22 3 3 100 2 9 9 2 2 1 1 4 2 53 2 0 2 4 2 1 3 4 4 2 8 3 2 2 10 8 2 7 6 3 4 6 2 4 2 2 2 10 3 2 32 5 3 4 7 9 2 1 2 20 9 9 4 2 0 3 7 2 1 1 2 2 48 2 0 2 2 2 7 6 2 4 6 2 3 6 2 2 2 6 7 12 2 1 2 2 2 8 2 2 5 3 1 2 7 1 2 7 14 6 6 26 12 9 13 7 5 15 9 1 2 2 2 1 1 1 4 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 4 3 4 18 14 72 53 24 22 9 2 3 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 dd 1H J 13 71 | 78 77 m 3H | 77 77 ddd 1H J 13 64 77 | 76 76 td 1H J 15 71 | 75 74 m 4H | 74 73 m 1H | 72 72 m 2H | 44 43 q 2H J 64 | 24 24 d 3H J 10 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC1(F)C[C@@H]1COc1nc(Cl)nc(N2CCC(c3n[nH]c4ncccc34)CC2)n1 | ir: 7 4 2 1 3 1 3 1 1 1 1 1 3 5 3 1 2 2 1 1 1 3 3 7 17 9 3 5 6 2 2 1 8 1 1 1 3 1 4 8 79 13 5 3 2 8 6 6 2 2 1 14 45 87 29 10 20 9 6 3 1 4 1 2 4 1 1 4 4 2 2 2 1 1 1 1 1 2 3 4 1 2 1 1 7 7 6 2 1 1 5 1 1 1 2 6 2 3 3 16 6 3 2 4 1 5 4 2 4 2 1 1 4 3 6 3 4 2 2 3 3 2 4 5 2 1 1 1 2 1 2 5 11 4 2 2 1 3 3 16 5 25 1 4 5 25 39 51 7 3 2 1 2 3 28 100 4 1 3 14 3 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 3 3 4 5 5 3 8 14 6 2 3 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 18 15 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1; 1HNMR: 87 86 dd 1H J 21 39 | 83 83 dd 1H J 21 87 | 74 73 dd 1H J 39 87 | 44 44 ddt 1H J 29 84 140 | 42 41 m 3H | 39 38 ddd 2H J 73 101 152 | 32 31 p 1H J 53 | 24 23 tdd 1H J 61 106 126 | 22 20 m 4H | 19 18 dddd 2H J 53 73 101 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1ccc(-c2cccc(Cl)c2)nc1 | ir: 0 5 10 3 2 2 7 7 5 5 4 5 5 7 8 7 4 8 10 17 18 27 100 19 14 8 10 5 3 8 5 3 4 4 5 25 19 7 2 2 1 4 5 9 13 9 20 9 8 4 3 1 5 22 17 11 3 1 2 2 1 1 1 0 1 1 3 4 9 9 2 2 8 2 3 5 7 13 11 20 17 7 4 1 0 1 2 7 12 2 3 2 6 4 2 1 2 2 2 6 3 16 15 6 1 1 0 0 1 1 0 0 2 1 0 1 2 4 1 8 10 2 8 1 5 5 3 3 3 3 0 3 4 2 1 93 19 2 4 6 10 22 32 24 30 11 15 6 7 36 12 3 7 3 3 5 1 2 8 14 1 2 9 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 1 1 1 2 3 1 1 1 1 1 2 4 7 8 15 25 18 47 5 4 2 1 5 9 35 33 6 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 dt 1H J 8 18 | 78 77 m 2H | 77 76 d 1H J 82 | 75 74 ddt 1H J 9 18 82 | 74 73 m 2H | 36 36 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCc1ccc(N)cc1 | ir: 11 9 12 7 3 3 5 4 2 3 3 2 1 2 2 1 0 2 2 1 0 2 2 1 1 3 2 1 1 2 2 1 1 3 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 4 3 2 3 2 4 1 0 3 3 3 1 3 2 1 0 2 3 1 0 2 2 1 2 2 4 1 2 2 3 1 1 2 2 4 1 2 2 1 1 2 2 1 1 2 5 3 3 4 2 1 1 3 2 19 2 3 1 0 2 3 3 2 3 3 2 2 3 3 2 2 3 3 1 1 1 2 1 1 2 2 2 2 3 2 1 1 2 2 1 5 4 5 2 6 3 3 1 3 4 3 1 13 30 50 7 5 1 1 1 2 9 1 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 2 2 2 1 1 5 2 1 3 6 5 1 4 4 4 1 2 2 1 0 1 2 2 0 2 2 1 2 3 100 18 8 2 1 1 1 2 3 0 24 3 1 7 99 8 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 71 70 dq 2H J 9 81 | 66 66 m 2H | 37 37 s 2H | 37 36 s 3H | 29 28 tq 2H J 9 81 | 28 27 td 2H J 10 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cn(Cc2ccccc2)nn1 | ir: 14 10 5 13 17 11 9 10 17 7 3 14 11 4 1 7 11 4 1 8 11 7 20 9 10 7 9 11 11 9 18 24 15 6 9 50 22 3 7 18 100 77 9 7 12 9 10 10 8 2 7 12 8 0 8 14 8 2 9 14 6 1 7 11 6 2 17 22 40 28 10 11 5 1 8 11 5 15 17 10 5 3 8 9 3 2 9 9 25 81 12 11 3 6 28 21 3 14 16 9 2 5 12 9 2 5 11 6 1 5 11 6 0 6 13 6 0 7 13 10 2 13 15 7 4 10 15 8 6 35 42 7 4 12 21 23 8 10 12 12 8 20 33 31 14 14 18 5 6 12 19 22 37 28 10 6 4 9 7 3 5 9 6 2 5 10 6 1 5 10 6 1 6 10 5 1 6 10 5 1 6 10 5 4 7 9 4 2 7 9 4 3 8 8 4 3 8 8 3 3 8 8 3 3 9 8 3 4 9 7 2 4 9 7 2 5 9 7 2 5 10 6 1 5 10 6 1 5 10 5 1 6 10 5 1 6 10 5 2 7 9 4 2 7 9 4 2 7 9 4 3 7 8 4 3 8 8 3 3 8 8 3 4 9 8 3 5 9 8 3 5 10 7 3 7 13 9 3 6 11 7 5 9 20 20 38 43 100 52 73 39 20 25 6 8 10 6 6 7 10 5 3 7 9 5 3 7 8 4 4 7 8 4 4 8 7 3 4 8 7 3 4 8 7 3 4 8 6 3 5 8 6 2 5 9 6 2 5 9 6 2 5 9 5 2 6 9 5 2 6 9 5 3 6 8 5 3 6 8 4 3 7 8 4 3 7 8 4 4 7 7 4 4 7 7 3 4 8 7 3 4 8 7 3 5 8 6 3 5 8 6 3 5 9 6 2 5 9 6 2; 1HNMR: 81 81 t 1H J 9 | 74 72 m 5H | 54 54 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccc(N2CCNCC2Cc2cnc3c(c2)NC(=O)C2CCCN32)cc1 | ir: 1 1 0 1 1 3 2 1 1 2 1 2 3 3 1 2 2 1 0 4 4 5 3 2 2 0 5 2 2 0 12 25 5 14 8 3 3 21 3 16 6 3 4 2 1 2 7 1 1 2 4 6 2 20 16 7 12 2 2 1 2 3 4 2 2 1 1 3 2 4 5 2 3 1 0 1 1 1 0 1 0 0 1 1 4 1 1 3 2 0 1 2 3 2 1 5 1 1 1 2 2 1 1 1 1 4 1 2 4 8 9 4 7 4 4 10 4 4 0 1 1 1 2 1 2 3 2 2 1 2 3 1 7 4 1 3 0 1 2 17 2 1 6 4 1 1 1 1 1 5 3 6 6 3 1 3 9 4 100 5 4 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 1 1 1 0 1 5 1 6 17 6 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 2 5 5 13 2 2 1 4 15 2 1 1 1 5 44 6 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 79 78 dt 1H J 9 17 | 78 77 m 2H | 76 76 dt 1H J 8 17 | 70 69 m 2H | 66 65 s 1H | 47 47 t 1H J 43 | 39 38 m 2H | 38 37 m 1H | 37 36 tt 1H J 40 78 | 36 35 ddd 1H J 31 54 126 | 32 31 m 2H | 31 28 m 4H | 23 22 m 1H | 23 22 m 1H | 21 19 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C2=C1C(O)OC2=O | ir: 20 9 7 34 12 16 38 33 18 19 11 13 11 7 6 12 14 7 3 6 6 35 4 4 6 2 2 4 7 4 5 6 5 0 4 4 5 14 4 24 40 53 39 13 5 5 15 9 3 3 8 9 6 1 3 7 3 0 5 9 3 15 5 6 10 18 13 11 37 76 22 17 6 6 22 21 6 6 12 13 7 20 22 100 86 82 35 28 11 5 15 16 11 9 9 12 15 8 12 9 7 6 7 6 5 17 34 53 44 9 6 15 6 9 15 12 6 7 9 10 6 11 11 4 7 11 25 8 8 15 13 7 8 10 9 8 32 25 7 10 32 9 32 27 21 15 10 3 12 8 5 2 2 6 12 3 5 10 27 5 26 4 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 0 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 3 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 0 3 4 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 1 4 3 4 8 9 5 2 3 6 6 3 7 11 12 3 13 27 45 22 60 64 30 9 9 5 4 1 2 5 29 2 3 4 2 1 3 4 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 3 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 76 75 td 1H J 15 78 | 75 75 dd 1H J 14 79 | 74 73 ddd 1H J 7 14 76 | 73 72 td 1H J 13 78 | 63 63 d 1H J 38 | 59 59 dd 1H J 9 37 | 53 53 h 1H J 10 | 50 49 hept 1H J 60 | 40 39 p 2H J 78 | 24 23 d 3H J 10 | 13 12 t 3H J 79 | 12 12 dd 6H J 28 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)C1 | ir: 30 9 7 12 0 4 20 15 14 22 11 8 5 5 3 5 7 2 2 2 3 1 2 2 5 5 10 14 24 20 43 10 28 6 6 3 3 8 8 1 2 3 2 2 7 15 11 7 2 3 2 3 3 27 25 10 3 1 4 8 4 15 5 1 10 6 17 10 15 5 3 1 3 5 4 3 3 3 2 2 4 5 19 7 8 10 6 11 5 5 3 8 7 11 10 17 6 7 7 6 5 4 6 10 13 11 12 10 14 13 22 6 5 7 5 2 2 5 9 10 6 8 4 8 10 8 8 14 9 16 11 22 5 4 2 2 3 4 2 2 2 2 5 4 22 100 26 12 8 46 95 16 37 15 32 10 5 0 2 2 2 0 1 3 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 2 2 4 5 4 3 3 7 9 5 7 13 22 12 13 43 29 19 12 14 15 5 3 1 2 2 1 3 2 1 1 1 1 1 1 0 1 2 10 56 28 10 7 2 2 2 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 78 77 m 2H | 75 74 dd 1H J 21 121 | 72 71 dd 1H J 22 80 | 70 70 dd 1H J 47 80 | 53 52 tdd 1H J 20 38 50 | 46 45 ddd 1H J 8 50 145 | 45 44 m 1H | 44 42 m 3H | 41 40 dd 1H J 38 115 | 39 38 m 1H | 36 35 m 2H | 35 34 dddd 1H J 18 53 72 127 | 21 20 dddd 1H J 21 52 71 124 | 19 18 dddd 1H J 41 51 69 124 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CCNc1nc2cccnc2n(-c2ccc(Cl)cc2)c1=O | ir: 1 3 3 3 3 6 3 24 1 4 4 10 2 24 20 8 10 15 15 5 15 100 12 53 4 5 5 4 3 1 3 5 3 2 1 1 2 14 9 8 3 1 2 6 3 0 1 2 3 5 9 5 34 21 3 3 3 5 2 1 2 3 11 9 4 2 2 2 2 9 1 1 3 3 2 1 1 0 1 3 6 2 5 9 1 4 8 7 6 4 1 7 21 1 2 2 4 3 5 11 21 3 2 3 2 1 0 1 1 1 1 2 7 17 1 3 3 3 3 4 3 6 10 9 8 6 68 8 3 3 2 4 4 6 33 25 26 5 17 35 6 2 5 5 8 11 19 48 12 8 3 5 2 1 10 1 3 16 1 0 1 2 3 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 1 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 0 1 1 1 1 1 1 3 6 8 5 40 32 25 4 5 8 6 1 1 2 2 2 2 1 0 1 1 1 2 4 7 3 5 4 21 90 27 20 10 9 3 7 3 1 1 1 1 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 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; 1HNMR: 86 85 dd 1H J 21 41 | 77 77 dd 1H J 22 84 | 77 76 m 2H | 74 74 dd 1H J 41 83 | 73 73 m 2H | 59 58 t 1H J 45 | 36 36 q 2H J 43 | 27 27 t 2H J 42 | 25 25 q 4H J 69 | 11 11 t 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NO)c1ccc(C(=O)NCc2cccc3ccccc23)cc1 | ir: 2 2 3 3 2 3 2 2 3 2 2 2 2 2 3 4 3 3 2 2 3 5 4 3 2 2 3 2 2 3 2 2 2 5 16 100 19 11 2 2 2 2 3 2 4 9 5 2 2 4 2 1 2 2 2 1 3 4 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 3 4 4 2 2 2 2 7 2 2 2 2 3 2 2 2 3 4 3 5 11 64 6 1 5 3 2 1 2 5 4 4 3 3 2 2 2 2 2 1 2 2 2 2 3 3 2 2 3 3 3 6 3 2 2 3 4 8 2 2 2 3 3 2 5 2 14 0 5 12 5 10 13 4 2 2 8 2 1 2 6 2 3 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 3 3 5 11 28 19 6 2 2 2 3 4 7 5 3 2 2 2 2 2 2 2 3 3 2 3 4 6 19 21 6 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 97 97 d 1H J 35 | 93 93 d 1H J 35 | 81 81 m 2H | 80 80 m 2H | 79 79 m 3H | 79 78 dt 1H J 17 78 | 76 75 m 2H | 75 74 t 1H J 79 | 74 74 m 1H | 48 48 dd 2H J 9 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 | ir: 1 1 1 1 1 1 1 1 2 1 1 2 2 4 3 4 2 4 4 6 2 7 8 13 10 90 4 6 8 9 12 12 5 3 6 2 2 3 6 19 40 29 7 5 5 4 6 7 2 3 1 2 1 1 7 8 2 2 2 1 1 2 4 3 1 2 2 1 4 3 2 3 3 6 4 2 4 17 5 6 11 10 4 1 4 9 2 1 3 2 2 2 2 2 1 3 3 3 1 2 2 2 1 1 2 1 1 4 26 2 1 1 1 2 2 1 2 2 14 1 1 1 1 1 1 1 1 1 2 5 10 3 1 1 1 1 2 3 27 41 9 10 6 4 5 4 3 8 3 1 3 4 37 10 9 11 17 39 100 6 5 4 2 2 17 6 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 13 26 12 6 4 8 2 2 2 3 40 14 4 2 1 1 2 2 3 2 2 1 8 13 5 20 31 14 7 9 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; 1HNMR: 84 83 dd 1H J 20 46 | 83 83 d 1H J 48 | 80 80 dd 1H J 22 82 | 73 73 dd 1H J 51 64 | 72 71 m 2H | 71 70 d 1H J 51 | 69 68 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN(CC=C)P(=S)(CN(CC(=O)OCC)C(=O)C(F)(F)F)N(CC=C)CC=C | ir: 26 22 9 8 6 4 4 8 11 12 2 7 10 5 5 6 6 10 6 8 10 8 6 12 9 6 25 25 14 5 9 8 15 4 8 27 7 10 4 3 2 3 2 6 4 4 7 7 7 0 14 12 8 3 8 8 7 7 3 4 2 9 28 19 22 8 6 4 4 5 7 21 23 11 9 4 6 3 3 5 10 14 20 27 38 87 51 84 36 25 12 12 20 21 6 9 13 15 100 29 6 9 12 10 9 23 8 5 3 3 4 2 1 4 5 5 11 11 18 16 15 8 6 6 12 14 6 2 9 5 5 6 4 8 16 10 20 20 31 38 17 5 12 7 48 25 15 18 15 3 2 1 1 2 1 1 1 2 2 2 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 0 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 2 2 4 5 2 8 15 13 9 14 2 42 8 8 21 32 10 36 16 11 4 11 31 13 5 6 9 3 1 2 2 1 1 1 2 1 0 1 2 1 0 2 2 0 1 2 2 1 0 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 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 59 58 ddt 4H J 56 111 165 | 52 51 ddt 4H J 13 24 163 | 51 51 m 4H | 44 43 s 2H | 42 41 q 2H J 66 | 39 39 d 2H J 119 | 36 36 dt 8H J 13 56 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCC1(c2ccc(Cl)cc2)CCC1 | ir: 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 2 4 1 1 1 0 1 2 6 66 8 3 10 7 2 19 4 2 2 5 5 3 2 1 3 1 0 3 6 7 6 13 36 5 2 0 1 2 2 5 6 1 2 1 1 0 1 0 0 0 0 1 1 2 1 1 1 1 2 2 1 1 0 0 1 0 0 0 1 0 0 1 1 1 1 3 5 1 3 3 2 2 2 2 3 3 3 6 9 10 26 25 4 7 9 4 3 3 1 1 1 1 1 2 4 7 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 1 1 1 1 1 2 8 12 21 17 3 2 1 1 1 1 1 1 3 3 4 8 24 32 8 2 3 1 2 5 75 100 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 72 72 m 2H | 29 28 tt 2H J 46 66 | 22 21 dt 2H J 73 127 | 20 19 m 6H | 18 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2[nH]c(-c3n[nH]c4ccc(NS(=O)(=O)c5ccccc5S(C)(=O)=O)cc34)cc2c1 | ir: 4 7 9 9 10 12 7 7 8 25 9 19 14 10 14 10 26 9 7 7 10 7 8 6 5 7 14 5 7 8 10 9 8 10 12 11 14 13 13 30 15 18 19 20 10 17 12 13 14 8 11 8 8 21 23 60 14 15 11 6 10 10 6 5 30 20 11 22 17 12 7 9 5 7 5 7 6 7 6 10 6 5 7 9 0 59 36 13 10 8 5 5 7 7 4 5 8 32 6 6 9 15 11 19 9 14 18 21 10 7 9 7 8 6 5 7 8 6 5 6 10 21 5 7 9 7 5 14 9 6 5 7 7 10 5 14 15 15 12 12 6 6 7 7 7 9 9 10 6 11 6 8 6 12 7 6 10 12 6 8 6 8 5 7 6 4 7 7 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 6 6 5 4 6 6 5 5 6 6 5 5 6 6 4 5 6 6 4 5 6 6 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 6 6 5 4 6 6 5 4 6 6 5 5 6 6 5 5 6 6 5 5 6 6 4 5 6 6 5 5 6 6 6 5 6 6 4 5 6 6 5 6 7 7 13 8 13 14 44 67 15 9 6 7 9 7 5 6 7 5 4 6 8 5 5 7 7 6 5 7 8 6 10 21 35 100 35 14 10 7 6 5 6 5 6 6 6 5 5 6 5 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 4 5 6; 1HNMR: 86 86 s 1H | 82 81 dd 1H J 17 84 | 81 81 dd 1H J 17 82 | 77 76 m 5H | 75 75 d 1H J 22 | 75 74 d 1H J 73 | 74 73 dd 1H J 22 77 | 73 73 t 1H J 22 | 68 68 dd 1H J 25 74 | 38 38 s 3H | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCl)Cc1ccccc1 | ir: 4 3 2 5 7 3 4 5 10 11 16 19 21 9 4 5 7 5 11 24 6 3 3 6 6 5 16 16 8 11 35 100 57 12 20 7 11 40 26 91 22 12 15 22 21 9 5 9 5 3 7 9 8 4 8 8 7 8 3 5 3 1 5 9 5 2 4 9 31 48 5 5 2 2 4 4 5 11 19 8 3 2 4 4 3 3 4 9 32 30 10 5 6 3 7 4 1 14 24 8 4 14 21 26 21 4 5 4 1 4 5 3 4 5 13 10 2 11 25 18 13 20 10 5 8 6 7 6 6 14 18 28 13 15 24 71 14 14 15 14 32 74 64 96 21 22 16 9 4 5 8 8 11 4 4 2 2 4 4 0 2 4 2 0 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 0 2 4 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 2 3 1 1 3 3 2 2 3 3 2 2 3 3 2 2 4 3 4 4 7 6 6 21 23 13 16 6 10 9 11 27 45 34 20 66 91 81 14 14 7 5 2 4 5 2 1 3 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 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 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 73 72 m 5H | 37 37 m 4H | 28 28 t 2H J 32 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCC(CCCN)Oc1cccnc1 | ir: 11 7 11 8 9 5 1 4 4 2 4 4 3 3 1 4 5 2 1 3 3 2 2 5 5 7 6 11 14 4 2 13 15 49 16 6 3 2 3 6 13 4 5 7 6 6 8 6 5 1 2 4 5 3 3 7 11 18 49 41 48 58 53 19 27 11 11 30 21 18 19 94 38 18 7 10 7 7 7 7 7 9 9 7 3 1 3 3 1 1 3 3 1 7 7 6 2 6 5 11 9 4 4 4 2 3 4 3 3 3 4 4 15 8 7 6 6 12 9 7 8 6 39 9 30 21 11 9 11 14 14 11 18 48 100 59 20 19 13 34 18 6 9 8 36 7 7 3 3 3 3 29 33 34 48 4 3 4 4 14 4 4 3 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 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 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 2 3 5 7 5 3 5 6 3 2 5 17 20 6 11 49 11 14 15 6 3 2 3 4 3 3 6 8 12 72 32 92 12 12 8 6 5 38 19 7 3 3 3 3 1 2 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1; 1HNMR: 83 82 ddd 1H J 14 21 42 | 81 81 t 1H J 16 | 73 72 dd 1H J 42 81 | 72 71 dt 1H J 20 80 | 45 45 p 1H J 59 | 37 36 s 2H | 30 28 ddt 2H J 54 64 117 | 24 23 m 2H | 19 16 m 5H | 16 15 m 3H | 12 11 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCc1ccc2c(c1)CCC(C(C)(C(=O)OCC)C(=O)OCC)C2=O | ir: 9 13 18 14 20 13 32 26 40 9 3 4 18 7 7 9 8 4 4 4 5 3 2 3 4 4 4 4 21 11 6 4 5 4 8 4 3 4 6 9 13 8 29 27 6 2 3 4 3 5 8 6 5 0 17 23 7 4 4 5 2 3 9 9 3 11 9 5 9 9 6 6 7 3 14 13 5 5 5 10 14 25 9 5 10 43 17 5 5 7 6 21 3 7 10 8 9 9 9 9 13 5 4 6 6 10 7 13 15 28 20 25 16 26 30 35 16 30 25 22 26 16 20 9 14 29 17 8 14 17 9 13 10 15 11 7 23 9 6 5 6 7 5 39 57 55 48 50 33 8 5 8 22 11 34 2 2 5 3 1 2 3 9 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 1 1 2 2 2 1 3 2 2 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 3 3 2 2 2 3 2 2 2 3 2 2 3 3 1 2 3 3 1 2 4 4 3 6 11 6 11 10 11 10 6 8 8 8 14 7 71 96 23 24 100 20 6 5 2 2 4 3 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 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 78 77 m 1H | 71 70 dddt 2H J 11 20 30 54 | 43 41 qdd 5H J 55 67 113 | 30 29 dddd 1H J 8 59 84 144 | 29 28 dddd 1H J 9 59 86 145 | 26 25 tt 2H J 9 79 | 22 21 dddd 1H J 59 72 84 141 | 19 18 dddd 1H J 59 72 86 141 | 16 15 m 2H | 14 14 d 3H J 15 | 13 12 m 10H | 13 12 t 6H J 60 | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | ir: 3 2 3 3 2 2 1 2 4 6 5 5 13 3 3 4 5 9 3 5 13 44 26 4 2 3 3 8 4 6 3 4 2 2 2 6 1 1 2 2 2 2 5 2 2 9 5 24 36 5 3 4 3 2 2 2 5 1 3 5 2 1 2 3 4 10 12 11 11 10 2 2 2 2 1 3 13 96 8 19 14 2 4 2 2 24 8 7 1 1 3 7 5 2 5 4 2 7 38 7 2 12 8 5 9 5 4 11 4 2 2 2 0 4 3 4 0 7 5 6 9 6 14 21 5 5 2 3 26 5 3 2 1 2 2 2 1 7 3 2 58 3 2 1 6 4 2 1 2 37 5 48 2 4 29 3 2 2 3 2 5 10 15 2 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 2 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 1 1 2 1 2 2 2 2 2 3 4 2 2 2 2 2 2 4 9 12 2 3 26 14 6 7 10 4 3 2 1 100 30 6 4 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 87 87 d 1H J 18 | 81 80 d 1H J 121 | 41 40 m 1H | 34 33 m 4H | 33 32 m 2H | 30 29 m 3H | 29 28 ddd 1H J 57 83 152 | 29 29 s 3H | 22 21 ddt 1H J 58 82 119 | 19 18 m 1H | 13 12 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCI | ir: 0 9 11 5 0 6 11 5 1 7 10 5 1 7 10 4 2 8 9 4 2 8 9 4 3 9 9 3 7 28 20 9 9 12 15 17 12 26 26 9 15 29 16 3 9 11 7 3 6 11 10 3 8 12 11 2 8 11 11 2 9 12 15 5 10 11 6 4 8 12 5 4 7 12 6 4 8 9 3 3 8 9 4 3 8 8 3 3 9 8 3 5 10 10 18 77 22 10 5 8 15 9 2 10 18 23 25 100 47 31 23 17 17 10 16 16 28 45 64 90 25 55 24 14 13 8 7 8 10 6 4 10 10 5 4 8 9 4 3 8 8 4 4 9 8 4 4 8 7 4 4 8 7 3 4 9 7 3 5 9 6 2 5 9 6 1 5 9 6 1 5 10 5 2 6 9 5 2 6 9 5 2 6 9 5 2 7 9 4 3 7 8 4 3 7 8 4 4 8 7 4 4 8 8 3 4 8 7 3 4 8 7 2 4 9 7 3 5 9 6 2 5 9 6 2 6 10 6 2 6 10 5 2 6 10 5 2 6 9 5 2 7 9 5 3 7 8 4 3 7 9 4 4 8 8 4 5 8 8 5 5 8 8 4 5 9 8 5 7 12 23 8 13 32 29 29 16 12 14 7 17 21 34 74 97 52 18 17 12 12 7 5 7 9 6 4 6 8 5 3 7 8 5 4 7 8 5 4 7 7 5 4 7 7 4 4 7 7 4 4 7 7 4 5 8 6 3 5 8 6 3 5 8 6 3 5 8 6 3 5 8 6 2 6 8 5 3 6 8 5 3 6 8 5 3 6 8 5 3 6 8 5 4 7 7 4 4 7 7 4 4 7 7 4 4 7 7 4 4 7 6 4 5 8 6 3 5 8 6 3 5 8 6 3 5 8 6 3 5 8; 1HNMR: 32 32 t 2H J 55 | 19 18 tt 2H J 55 72 | 14 13 pd 2H J 8 69 | 13 12 m 12H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccc(OCC2CC2)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c1 | ir: 7 8 6 4 3 5 6 3 3 6 14 7 21 13 11 3 2 1 3 2 2 2 5 8 2 2 2 5 4 1 2 0 1 5 2 3 4 2 7 6 7 6 16 7 3 4 1 2 1 3 2 1 4 11 6 3 4 6 2 8 2 2 5 3 5 29 12 6 11 11 7 2 3 2 1 1 4 6 3 100 5 4 0 1 6 8 13 66 26 5 4 3 1 2 5 2 2 2 7 6 8 18 16 8 20 44 4 4 0 1 3 1 1 1 3 5 7 7 11 16 29 14 12 13 13 7 10 11 13 25 30 10 4 1 1 1 1 1 1 2 3 5 9 18 59 14 10 5 2 17 32 10 6 6 2 1 1 1 1 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 2 3 5 6 3 3 3 3 2 0 1 1 4 5 15 31 9 11 18 33 24 7 6 2 3 1 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 71 70 ddt 1H J 9 20 90 | 68 68 d 1H J 90 | 41 40 d 2H J 46 | 37 36 s 3H | 36 36 d 2H J 9 | 30 30 s 3H | 15 14 s 8H | 14 13 pt 1H J 45 62 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(Cn2cc(-c3cccs3)c3ccccc32)cc1 | ir: 1 1 2 1 0 1 6 1 0 2 2 1 0 1 9 1 2 5 4 3 1 3 3 2 8 7 2 3 4 4 5 15 10 7 5 3 2 5 11 22 11 38 59 18 3 2 2 2 3 3 4 3 3 2 3 9 9 2 2 1 1 1 1 1 1 1 2 9 9 6 7 7 30 6 3 5 3 4 5 2 8 11 3 2 1 1 0 1 9 11 3 15 13 4 2 2 4 11 3 5 4 5 6 30 7 4 5 3 3 2 1 1 1 1 0 1 2 3 5 4 5 5 3 1 1 3 12 4 3 3 2 6 8 2 5 6 3 5 13 5 3 19 25 6 11 10 8 2 2 0 6 25 6 1 2 3 3 13 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 2 1 2 2 2 1 2 3 7 7 22 51 100 71 74 29 31 11 3 3 2 1 3 3 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 78 dd 1H J 12 77 | 76 76 dd 1H J 15 63 | 74 73 dd 1H J 17 50 | 73 72 m 7H | 72 71 dq 2H J 11 68 | 71 71 dd 1H J 50 61 | 55 54 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12 | ir: 2 2 1 2 2 1 1 1 2 2 2 4 6 4 3 4 2 1 1 2 2 1 1 2 5 8 9 9 3 5 1 3 5 12 10 7 8 4 18 9 42 63 7 32 8 1 1 4 17 46 13 3 20 28 21 9 4 3 3 5 2 8 10 3 24 16 31 6 9 3 6 9 10 10 4 5 4 3 4 4 2 2 3 4 3 10 16 7 2 2 1 7 3 2 4 9 4 5 26 13 7 4 15 7 0 2 6 7 3 2 4 4 6 4 2 5 8 5 10 8 6 5 9 5 4 6 18 7 4 8 8 10 45 13 5 27 38 15 27 20 4 5 7 1 15 3 2 5 6 7 4 1 1 3 4 3 7 7 9 8 9 26 41 34 5 3 2 1 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 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 2 2 3 2 3 2 1 1 3 4 3 2 17 20 29 59 100 23 17 12 5 0 3 3 1 1 2 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 83 82 dd 1H J 14 72 | 80 79 m 3H | 77 76 m 2H | 75 74 m 3H | 56 56 s 1H | 37 36 m 4H | 34 34 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(N[C@@H](C(=O)NNC(=O)c2ccc(O)cc2)[C@H](C)O)ccc(C#N)c1Cl | ir: 2 3 5 7 3 4 2 3 3 3 3 3 3 7 4 4 3 3 3 3 5 7 8 4 3 4 5 5 4 3 3 3 3 4 10 5 4 4 6 5 3 9 8 11 5 3 3 2 3 3 2 2 2 3 4 4 5 3 4 2 2 2 4 2 2 3 2 2 2 5 2 2 2 2 2 2 3 3 3 4 20 10 3 3 3 2 2 3 6 7 11 3 3 2 3 2 2 2 2 2 2 2 3 3 3 2 2 2 3 3 6 7 4 2 2 2 3 3 2 3 3 3 3 2 2 2 2 3 3 4 3 3 2 3 3 2 10 3 3 4 29 5 3 7 6 8 2 3 3 3 4 13 3 5 3 6 2 2 2 2 4 2 3 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 3 6 15 6 2 3 4 2 0 10 100 8 5 3 1 2 3 2 2 2 3 3 3 3 3 12 4 13 7 5 4 6 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 98 98 d 1H J 71 | 83 82 s 1H | 78 77 m 2H | 75 74 d 1H J 90 | 70 69 m 2H | 69 68 dd 2H J 87 186 | 42 41 ddq 1H J 15 53 83 | 41 40 d 1H J 49 | 40 39 qt 1H J 50 60 | 22 22 s 3H | 12 12 dd 3H J 15 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1Cc2cc(S(=O)(=O)Cl)ccc2O1 | ir: 5 6 4 3 1 4 8 17 5 4 15 4 2 2 4 3 1 2 2 1 36 6 11 4 1 2 1 1 2 2 3 4 26 45 4 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 0 1 2 3 28 2 3 1 0 1 1 1 3 4 24 6 1 1 4 4 1 1 4 6 1 3 2 2 3 2 1 15 10 18 100 4 2 0 3 3 1 2 1 2 3 0 0 3 15 20 6 4 1 1 2 4 4 1 1 1 1 1 1 2 3 1 1 1 3 10 7 6 8 2 10 57 14 3 6 5 2 6 5 1 1 2 1 1 1 1 2 29 5 5 34 4 2 1 2 7 5 1 0 1 0 0 0 0 0 0 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 2 4 4 2 1 2 3 2 1 4 9 7 3 25 15 3 1 1 0 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 dt 1H J 8 19 | 78 78 dd 1H J 21 100 | 70 69 d 1H J 99 | 49 48 tt 1H J 52 60 | 37 37 s 2H | 33 33 ddd 1H J 9 53 148 | 31 31 ddd 1H J 7 53 148 | 30 29 dd 1H J 60 168 | 27 26 dd 1H J 62 168 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nc3c(cc2c1)c(C(N)=O)nn3C | ir: 1 1 1 1 2 1 1 0 1 1 2 6 1 1 1 1 1 1 1 2 8 2 8 12 3 2 2 2 0 1 1 0 1 100 2 2 1 0 1 1 1 1 1 4 5 0 1 3 1 0 0 1 1 0 1 7 26 1 1 0 1 1 1 1 1 1 1 2 1 1 1 2 13 1 1 1 1 2 3 3 1 1 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 4 5 3 5 1 1 1 2 2 1 1 1 1 1 1 1 1 2 3 2 2 1 1 2 1 1 1 1 1 8 3 39 1 1 0 0 2 2 1 1 1 1 0 0 1 3 21 2 12 1 41 3 5 1 3 9 34 2 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 0 1 21 9 4 1 0 1 1 1 0 1 1 1 0 0 1 1 1 9 7 1 0 1 1 0 0 1 1 1 1 1 20 54 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 d 1H J 22 | 80 79 d 1H J 82 | 73 73 dd 1H J 24 82 | 71 71 s 3H | 71 71 d 1H J 23 | 41 41 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. |
Cc1nc(C)c([C@@H]2C[C@H]2C(=O)O)s1 | ir: 1 3 2 2 6 5 3 5 6 9 8 19 16 12 15 9 9 22 71 49 85 71 74 43 26 37 25 14 5 4 4 4 3 4 5 7 6 8 3 5 7 5 5 2 2 0 2 3 5 2 4 7 8 2 9 3 3 3 2 1 1 0 2 3 2 2 3 3 2 3 4 9 9 4 24 25 65 100 82 73 47 28 16 24 7 12 10 13 10 7 8 3 3 3 5 4 4 5 20 9 3 2 1 1 1 1 2 2 3 2 4 8 9 15 11 8 4 4 3 2 1 4 8 4 16 11 9 7 6 5 21 17 11 2 0 2 1 2 2 3 5 14 28 12 21 16 10 2 3 3 2 2 9 3 2 2 1 1 1 0 1 1 0 1 1 1 1 2 1 4 7 5 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 3 2 2 3 4 5 6 8 4 8 2 7 8 3 2 1 1 1 1 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 2 2 2 3 1 1 3 2 2 3 4 5 3 2 5 17 9 18 8 7 3 5 5 28 25 14 27 6 24 39 17 3 6 6 3 1 1 1 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 26 26 m 1H | 26 26 s 3H | 25 25 ddd 1H J 62 71 101 | 24 23 s 3H | 17 17 td 1H J 59 72 | 15 14 td 1H J 62 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C(=O)NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1 | ir: 1 2 2 1 1 5 3 1 0 1 1 0 0 1 1 1 1 2 1 2 1 0 1 0 0 4 2 3 5 1 2 1 6 2 3 7 2 1 4 7 11 18 24 12 13 6 2 3 4 6 3 19 4 60 3 2 5 3 1 2 2 1 1 1 3 3 3 1 1 1 5 2 2 1 0 0 2 8 3 0 1 2 2 1 2 1 0 0 1 1 0 1 2 5 3 0 1 1 0 1 3 1 1 2 1 2 3 3 5 3 0 1 1 1 2 6 6 1 2 5 14 7 7 11 10 2 1 1 4 2 6 2 2 1 1 6 46 14 3 1 7 7 3 3 12 58 8 10 3 0 1 15 2 11 25 8 4 3 28 100 7 3 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 2 1 2 1 4 1 1 2 6 4 4 26 15 6 1 1 1 1 1 0 0 1 0 0 1 1 2 1 1 1 1 1 1 2 28 39 57 19 4 1 1 1 1 2 5 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 83 83 t 1H J 60 | 79 78 dd 1H J 14 69 | 78 77 m 2H | 75 75 ddt 1H J 9 15 79 | 75 74 dd 1H J 69 79 | 74 73 ddt 1H J 8 15 67 | 54 54 m 1H | 50 50 dd 2H J 9 61 | 29 28 m 1H | 26 25 m 2H | 25 25 d 3H J 7 | 21 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNc2cncc(Cl)n2)cc1 | ir: 2 1 2 3 3 2 0 4 4 6 9 14 14 3 4 12 12 29 23 21 15 12 4 7 7 4 2 4 5 2 1 3 2 1 1 3 7 5 4 3 3 0 1 2 1 0 1 3 3 2 3 3 4 9 10 11 6 4 5 5 3 1 5 10 7 3 4 5 2 4 2 2 2 0 1 1 1 1 4 32 30 2 2 1 1 3 6 8 3 2 2 2 1 2 2 1 1 10 7 2 0 1 1 1 0 1 3 2 1 1 3 6 5 3 4 3 2 7 7 5 2 4 4 4 3 12 22 28 13 1 2 2 1 7 10 2 1 2 2 1 1 1 2 3 7 33 90 19 9 19 5 2 1 5 2 0 1 3 2 0 1 4 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 2 1 2 4 4 35 13 22 2 3 2 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 2 2 3 8 21 18 100 23 17 5 3 2 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 dd 2H J 16 97 | 74 73 dp 2H J 10 80 | 69 69 m 2H | 68 67 t 1H J 57 | 47 47 dt 2H J 8 57 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=NC1CN2CCCCC2CN1 | ir: 4 4 4 4 4 5 6 7 6 4 4 4 4 4 4 4 5 4 4 3 3 4 4 3 3 4 4 3 3 7 8 17 15 6 3 5 4 4 4 5 8 4 5 4 6 40 31 8 6 8 18 3 5 6 5 0 97 37 8 8 5 5 9 5 4 11 10 6 4 5 4 5 7 5 5 4 6 19 31 6 6 57 51 7 5 26 26 5 3 3 5 6 4 5 5 4 4 5 5 7 5 4 4 4 4 4 4 5 10 21 20 18 20 43 16 10 13 8 6 15 8 13 11 20 23 15 11 10 9 4 5 6 4 4 4 6 5 5 5 4 4 4 4 4 4 3 4 4 4 4 4 4 3 4 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 4 3 3 3 3 3 3 3 3 3 4 4 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 3 3 4 3 3 3 3 3 3 3 3 4 3 3 4 3 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 5 6 5 13 17 5 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 5 3 5 89 100 14 7 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 47 46 dt 1H J 44 79 | 32 31 dd 1H J 44 114 | 31 30 ddd 1H J 28 44 115 | 30 28 m 2H | 28 27 ddd 1H J 27 42 115 | 27 26 m 2H | 20 19 dt 1H J 42 79 | 19 18 dddd 1H J 47 58 81 127 | 17 14 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Br)cn2ccnc2c1-c1cccc(C(F)(F)F)c1 | ir: 4 3 3 3 4 6 4 4 4 3 5 3 2 3 3 3 3 9 3 2 2 3 3 2 2 3 3 7 3 3 4 3 8 18 4 3 3 3 3 4 2 3 3 2 2 5 5 47 13 6 9 3 3 3 2 2 3 4 8 2 3 3 3 3 28 38 5 5 10 7 5 7 8 4 3 2 3 3 3 3 4 3 3 2 3 4 2 3 11 3 2 2 4 4 0 100 3 5 5 27 18 80 12 4 1 2 4 3 3 4 0 55 7 4 4 3 3 9 5 4 3 5 4 4 6 4 6 36 4 6 4 7 3 3 3 7 3 3 3 6 7 17 4 3 9 7 4 3 4 5 10 4 5 3 4 4 5 3 3 6 3 3 3 2 3 3 2 2 2 3 2 3 3 3 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 3 2 2 3 3 2 2 3 3 3 3 3 3 2 3 3 3 3 5 4 4 7 7 5 12 36 18 25 21 25 28 7 15 7 3 3 3 3 2 2 2 2 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 92 92 s 1H | 79 79 t 1H J 21 | 78 77 m 3H | 77 76 dd 1H J 74 106 | 75 75 ddd 1H J 13 22 75 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCc1cn2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccc2n1 | ir: 1 1 3 3 1 1 2 4 2 2 11 2 1 2 1 1 1 1 12 26 4 17 13 7 6 5 3 4 7 2 1 0 0 2 2 2 1 3 1 1 2 11 20 100 55 44 5 9 4 8 3 5 22 8 11 19 11 5 8 4 2 2 1 2 3 1 6 6 2 9 5 20 19 42 27 15 5 13 3 4 11 18 14 4 5 2 1 4 2 3 1 1 1 1 1 2 1 1 0 2 3 1 3 3 8 2 4 3 6 8 3 6 5 3 2 2 5 1 1 9 5 11 16 8 7 10 5 7 9 8 12 18 24 44 13 4 6 5 3 4 1 53 19 6 5 17 54 15 15 17 7 3 3 1 1 3 5 1 22 1 1 2 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 1 0 1 1 0 1 0 0 1 3 4 2 2 3 7 3 3 1 2 6 6 6 3 6 18 19 17 13 11 6 1 2 2 1 7 8 9 18 17 9 12 8 12 24 22 57 74 35 21 10 27 12 3 1 2 1 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 t 1H J 56 | 80 79 dd 1H J 18 75 | 79 78 m 2H | 78 77 d 1H J 9 | 33 32 d 2H J 57 | 32 31 tt 2H J 45 70 | 29 28 td 2H J 9 46 | 21 20 ddd 3H J 51 58 109 | 19 18 t 2H J 70 | 18 17 dt 3H J 57 130 | 16 15 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1 | ir: 3 3 5 3 7 3 4 2 6 7 13 5 3 7 6 6 3 10 6 7 4 7 4 5 7 7 10 4 13 19 19 5 7 12 7 17 8 5 2 12 40 15 8 4 5 4 9 3 3 5 5 23 13 3 60 36 9 10 4 0 6 11 4 5 3 7 8 7 9 12 7 5 9 5 5 6 5 3 3 1 3 3 2 3 3 5 2 3 5 13 2 3 4 8 15 4 4 3 6 3 4 3 1 1 3 3 1 7 9 4 8 5 4 6 11 7 12 12 5 15 9 8 4 7 5 6 2 5 15 5 8 10 6 21 10 80 52 100 30 11 4 4 3 4 4 3 12 37 6 4 9 16 13 4 3 4 8 6 5 3 2 2 3 5 13 6 2 3 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 5 2 1 3 2 0 1 3 2 1 3 6 7 16 18 13 36 59 33 12 8 7 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 5 17 48 56 14 10 3 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 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: 76 76 d 1H J 78 | 74 74 m 2H | 74 72 m 7H | 72 72 d 1H J 77 | 71 71 dd 1H J 22 79 | 69 69 d 1H J 22 | 51 50 m 1H | 42 41 q 2H J 63 | 17 17 s 3H | 15 15 t 3H J 63 | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1ccc(F)cc1)n1cc(CO)cc1-c1ccccc1 | ir: 4 3 3 3 5 4 3 6 6 20 15 4 15 15 15 27 15 6 4 4 2 3 6 12 3 3 3 4 5 4 5 10 12 20 4 4 5 3 3 4 4 24 100 0 2 7 4 2 3 4 3 3 3 6 45 42 10 7 5 1 4 10 7 14 4 35 5 3 28 13 4 3 7 14 5 4 7 7 4 3 6 25 20 64 33 62 22 5 7 6 7 4 3 8 7 4 8 10 12 4 3 7 3 2 3 2 2 3 2 2 2 2 2 2 2 2 3 3 4 4 3 3 5 8 25 5 5 4 8 4 7 6 14 8 4 9 12 2 2 2 3 4 4 19 23 6 15 8 5 12 3 11 17 3 2 2 8 2 2 2 18 2 4 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 2 2 2 2 2 3 3 2 2 3 2 2 2 3 4 2 4 7 3 3 3 4 5 2 6 10 20 55 38 49 12 15 9 19 6 39 16 3 7 4 2 1 2 3 2 2 2 2 2 2 2 2 3 2 4 4 4 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 78 m 2H | 76 76 m 2H | 74 74 m 3H | 73 73 m 2H | 66 65 dt 1H J 7 17 | 62 62 dd 1H J 10 17 | 47 47 dt 2H J 9 52 | 42 42 t 1H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nccc(-c2cc(C)ccc2N)n1 | ir: 2 1 1 2 5 11 4 9 15 10 14 19 7 10 9 8 9 14 14 7 3 5 4 3 2 3 3 6 2 1 1 2 2 2 1 1 4 2 4 3 2 2 2 2 2 2 2 1 3 6 26 62 27 29 16 7 3 6 3 2 3 2 1 2 4 6 2 4 2 1 3 10 3 2 4 7 2 2 5 9 4 2 2 1 1 1 1 1 3 1 1 1 1 1 7 2 2 1 1 2 4 13 5 1 1 1 1 1 8 3 2 3 0 5 42 4 6 6 4 3 3 1 2 3 4 3 1 2 1 1 0 1 4 8 13 2 1 1 1 1 1 16 10 1 1 1 2 10 10 2 8 9 9 14 19 100 14 29 14 8 5 10 10 17 6 1 1 1 1 1 1 0 1 1 1 1 0 1 0 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 5 4 14 7 14 18 11 4 3 4 3 0 1 1 0 1 1 1 1 1 1 1 1 35 34 6 3 1 1 1 2 8 1 4 18 20 64 62 1 2 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 85 85 d 1H J 42 | 75 75 m 1H | 75 75 d 1H J 42 | 71 70 ddd 1H J 12 23 70 | 70 70 d 1H J 77 | 47 47 s 2H | 26 26 s 3H | 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. |
Cc1cc(N(CCO)CCO)ccc1[N+](=O)[O-] | ir: 2 4 4 3 6 5 1 7 6 5 2 3 4 6 2 5 6 2 4 3 4 2 2 3 5 8 8 4 3 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 2 0 1 1 4 4 12 8 4 0 1 1 1 0 1 2 3 3 2 1 1 1 5 8 7 4 2 2 1 1 2 2 2 3 7 11 10 11 14 12 22 27 13 12 10 14 11 11 9 6 3 2 3 2 1 1 1 0 1 1 0 1 1 1 1 1 2 1 1 1 2 1 3 4 6 4 0 2 1 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 2 0 1 1 1 1 2 4 1 2 2 6 2 2 3 2 1 1 1 5 12 8 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 1 1 1 1 2 1 2 5 8 11 14 14 6 6 13 31 23 53 100 32 15 4 2 2 2 1 1 1 1 1 1 1 1 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 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 80 79 d 1H J 78 | 69 68 dd 1H J 21 78 | 68 68 m 1H | 43 42 t 2H J 61 | 37 36 q 4H J 59 | 35 34 t 4H J 58 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1 | ir: 3 3 5 6 4 4 4 4 3 3 3 4 2 7 3 7 3 9 9 6 3 2 4 2 3 9 5 4 4 3 2 3 2 3 3 3 2 4 4 2 4 6 4 4 3 4 2 4 2 7 5 8 10 35 14 12 23 57 12 7 14 5 4 4 7 4 2 4 2 3 3 1 3 3 5 2 2 2 1 1 2 1 2 1 1 2 2 2 2 2 2 2 3 1 3 2 3 3 6 5 5 3 4 10 7 2 3 2 6 4 5 8 5 24 17 18 3 3 4 3 5 7 11 4 5 4 14 3 13 6 3 3 2 3 3 2 15 4 7 11 7 4 11 6 24 62 73 24 19 4 7 31 6 11 7 1 3 94 2 6 4 14 52 0 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 2 5 2 2 4 3 2 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 2 2 4 11 28 22 12 4 2 1 2 3 1 1 5 8 100 8 3 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; 1HNMR: 89 88 s 2H | 81 81 s 1H | 66 66 s 2H | 49 48 tdd 1H J 14 21 34 | 39 38 td 4H J 7 55 | 38 37 m 4H | 33 32 m 1H | 32 31 m 1H | 30 29 m 2H | 27 27 ddd 1H J 16 25 40 | 22 22 dtd 1H J 18 35 126 | 20 19 dtd 1H J 17 36 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2ccccc12 | ir: 1 4 7 6 4 4 7 3 1 4 6 3 1 4 21 8 0 7 9 5 10 13 9 6 4 11 8 5 8 41 8 21 4 12 8 3 7 14 19 33 31 35 77 32 5 11 99 57 7 9 5 4 23 14 25 27 12 10 5 0 6 11 10 3 6 7 8 5 14 21 5 3 7 9 10 2 7 10 4 3 5 23 3 2 7 26 10 13 7 6 4 4 8 5 2 3 6 8 2 3 6 5 9 6 31 46 3 4 6 13 5 7 9 18 3 6 9 6 1 7 10 13 13 13 12 10 3 17 18 4 3 5 7 4 1 11 17 7 2 6 7 9 8 12 12 7 6 15 13 50 77 42 16 24 72 14 6 5 4 17 35 23 4 13 39 6 4 7 3 2 4 6 3 1 3 6 3 1 4 6 3 1 4 5 3 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 4 1 3 6 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 6 3 2 4 5 3 2 5 5 3 2 4 5 3 2 5 5 2 2 5 4 2 2 5 4 2 2 5 4 2 3 7 5 1 3 6 4 2 5 9 5 1 6 8 5 5 19 17 38 35 38 10 7 5 4 5 4 4 6 7 5 3 5 7 4 3 6 8 7 11 18 37 49 100 99 84 27 14 8 7 3 4 6 5 2 4 5 4 3 3 5 5 3 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 1 3 5; 1HNMR: 94 94 s 1H | 81 80 dd 1H J 17 82 | 79 79 dd 1H J 17 80 | 78 78 s 1H | 77 76 d 1H J 90 | 75 75 td 1H J 16 79 | 75 74 m 2H | 73 73 dd 1H J 22 88 | 62 62 t 1H J 38 | 39 39 d 2H J 10 | 33 32 qd 2H J 37 61 | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(C(C)C)oc1C | ir: 4 3 3 3 4 8 11 7 3 3 4 4 4 5 4 3 4 6 7 7 2 3 2 2 2 3 4 2 2 4 9 49 19 5 3 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 7 2 2 2 3 2 3 2 4 3 2 3 9 7 7 7 12 32 11 13 28 3 3 2 2 2 2 2 2 2 2 2 2 2 2 4 10 4 3 2 10 6 2 2 2 2 2 2 4 8 3 4 5 5 7 5 5 9 10 12 12 11 10 20 5 7 3 4 9 6 3 8 7 14 9 7 3 5 5 2 2 2 2 2 2 1 1 3 4 0 100 4 27 77 6 2 2 2 2 2 2 4 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 6 6 3 2 2 3 3 4 4 8 5 4 10 22 43 6 6 9 6 20 22 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 66 66 d 1H J 9 | 43 43 q 2H J 64 | 30 29 pd 1H J 9 68 | 25 25 s 2H | 14 14 t 3H J 64 | 13 13 d 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(/C=C/c2ccc3c(c2)C(C2SCCCS2)CCC3(C)C)cc1 | ir: 3 5 6 4 2 4 6 2 3 2 2 5 7 25 4 11 10 9 6 3 6 3 1 2 2 1 1 1 1 2 1 1 2 3 2 2 2 2 2 1 2 0 1 2 1 2 4 1 2 2 2 3 13 10 13 43 13 9 9 6 3 3 4 6 14 4 2 4 9 5 9 1 5 8 22 8 2 4 9 3 2 1 1 1 1 2 2 2 2 3 5 10 4 1 3 3 2 4 2 2 3 4 5 4 7 5 14 9 7 8 3 6 4 24 7 8 26 15 6 4 3 7 6 3 18 21 4 3 6 4 3 5 4 2 2 1 1 2 0 2 2 2 14 23 5 9 2 2 5 4 14 15 6 3 3 7 2 2 1 0 1 1 1 6 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 1 1 1 1 3 3 1 4 6 8 5 1 5 7 7 10 14 27 44 19 59 62 100 16 7 6 3 3 1 1 1 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 75 75 m 2H | 73 72 m 2H | 72 71 d 1H J 84 | 70 69 m 2H | 44 43 q 2H J 64 | 42 41 d 1H J 55 | 34 33 m 1H | 29 28 m 2H | 28 27 m 2H | 22 21 m 1H | 20 18 m 6H | 14 14 t 3H J 64 | 13 13 d 5H J 112 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccccc1S(=O)(=O)N1CCCCC1 | ir: 4 4 3 5 18 27 5 16 12 8 9 7 8 8 6 38 0 8 7 6 4 5 5 3 3 6 5 3 3 4 4 2 3 6 5 4 3 5 6 11 6 17 100 17 7 1 3 8 4 3 3 4 4 3 14 5 4 2 4 4 4 8 12 6 7 5 25 5 4 3 4 4 10 4 6 5 5 4 24 19 10 5 3 20 10 13 73 84 5 4 5 10 44 7 7 4 4 3 6 6 9 23 4 4 5 4 3 5 4 6 21 9 5 6 10 5 4 5 5 4 4 4 4 3 3 3 3 4 4 5 5 9 5 5 5 9 19 6 3 3 3 3 3 3 3 3 4 5 20 4 4 3 3 3 4 3 4 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 4 3 3 3 3 3 3 11 16 4 9 28 22 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 81 80 dd 1H J 13 78 | 80 79 dd 1H J 14 88 | 79 78 ddd 1H J 13 74 88 | 76 76 td 1H J 14 76 | 31 31 m 4H | 16 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(NCCCCl)c1ccc(Nc2ncnc3cc(Cl)ccc23)cc1 | ir: 5 10 8 5 5 4 6 5 12 8 5 16 9 8 10 7 5 5 6 5 4 7 5 5 5 5 6 24 11 8 16 5 8 10 4 5 5 5 5 4 7 10 7 6 5 5 8 5 11 19 8 8 5 6 20 11 18 4 5 5 7 5 5 6 5 6 5 7 11 10 9 8 6 4 6 5 4 5 4 4 5 6 6 6 3 57 6 6 9 7 4 4 5 7 4 4 6 13 10 5 5 6 5 8 23 28 7 11 10 5 7 5 5 4 5 4 6 6 7 5 8 5 4 5 6 5 8 5 4 4 4 5 5 4 5 4 5 5 18 6 7 11 6 5 5 4 4 6 5 7 8 6 8 5 5 8 6 100 5 4 4 5 9 7 4 0 29 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 22 8 7 4 4 5 4 4 4 4 5 4 4 4 4 4 4 5 5 6 7 49 11 8 19 13 33 9 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; 1HNMR: 94 94 s 1H | 86 85 s 1H | 83 82 d 1H J 91 | 80 79 d 1H J 22 | 78 77 m 2H | 76 75 m 2H | 75 75 dd 1H J 22 92 | 56 55 t 1H J 65 | 37 36 t 2H J 29 | 32 31 dt 2H J 49 66 | 21 20 tt 2H J 29 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1c[nH]nc1C(=O)NCCC(F)(F)F)c1ccccn1 | ir: 11 12 16 22 14 10 9 10 19 11 9 9 8 8 8 8 10 9 8 8 8 9 18 18 11 12 12 13 54 48 54 33 19 13 11 11 15 15 13 10 11 13 44 20 16 79 100 0 11 21 10 6 10 17 26 30 8 11 11 21 16 34 39 8 12 12 12 9 24 33 15 13 11 10 11 9 9 10 14 11 16 10 11 11 8 8 8 8 9 14 17 8 10 9 7 8 10 13 13 10 16 32 36 12 13 23 13 9 10 9 8 15 25 20 12 12 11 12 37 12 16 13 13 9 9 9 7 12 17 23 73 52 19 13 14 22 15 64 9 8 8 8 8 9 9 9 12 18 12 11 57 18 10 13 38 11 9 13 10 12 24 9 8 9 9 8 8 9 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 7 7 8 8 8 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 9 10 9 9 9 9 8 8 10 9 9 14 11 15 91 15 11 26 26 12 9 9 9 9 8 8 8 9 9 8 8 9 9 10 15 16 22 26 42 49 23 29 14 10 9 7 8 8 8 7 8 9 8 7 8 8 8 7 8 8 8 7 7 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 8 8 8 7 8 8; 1HNMR: 96 96 s 1H | 87 86 dd 1H J 17 42 | 83 83 dd 1H J 13 77 | 82 82 d 1H J 35 | 82 81 t 1H J 82 | 80 79 td 1H J 16 75 | 74 74 ddd 1H J 13 42 73 | 34 33 m 2H | 24 22 qt 2H J 76 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(CC(=O)O)C[C@H](C)N1c1ncnc2sccc12 | ir: 3 1 2 2 1 2 2 7 9 7 5 5 8 3 2 8 7 5 10 7 20 49 100 65 18 6 4 2 3 5 6 42 53 11 3 3 2 2 2 23 16 5 8 22 5 5 3 4 2 3 4 5 3 2 4 6 7 4 3 3 3 8 3 2 1 1 1 4 10 1 2 2 2 2 6 4 4 5 44 34 16 10 11 45 18 13 14 10 7 14 4 3 3 5 12 9 6 4 2 7 7 10 20 5 4 6 2 2 1 1 2 4 6 2 2 2 2 2 3 7 6 2 2 3 3 5 3 2 4 9 17 14 6 6 3 5 2 4 22 7 5 10 5 39 27 8 4 3 25 3 3 1 3 6 12 5 13 64 12 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 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 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 4 6 2 3 4 2 10 26 17 4 1 3 2 39 93 5 3 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 94 94 s 1H | 85 85 s 1H | 77 76 d 1H J 73 | 73 72 d 1H J 73 | 42 41 m 2H | 34 34 d 1H J 141 | 34 33 m 3H | 31 30 dd 2H J 59 106 | 13 13 d 6H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2nc3c(Cl)cccc3cc2[C@H](C)Nc2ncnc3[nH]cnc23)n1 | ir: 6 4 5 10 4 11 12 6 8 6 8 17 22 10 7 26 19 19 11 9 4 16 3 18 19 5 11 13 8 12 14 11 5 15 7 19 44 10 3 14 7 9 9 15 29 100 61 5 4 8 14 15 24 5 9 2 5 5 7 4 4 8 8 4 6 16 4 2 4 2 7 8 8 5 8 9 19 18 14 15 9 14 3 8 7 14 9 7 7 4 6 4 10 3 4 3 5 24 6 4 5 3 4 5 16 4 9 7 12 12 14 10 10 13 3 5 8 14 12 5 7 12 9 6 5 16 32 27 22 16 11 11 7 8 8 19 11 9 35 10 11 10 77 95 22 18 68 24 12 6 39 18 10 1 5 11 7 0 4 3 2 0 1 4 2 1 1 3 2 0 1 3 1 0 1 2 1 1 2 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 2 3 2 1 2 3 3 1 4 4 5 3 3 12 7 68 39 9 3 3 2 3 2 1 2 2 1 1 2 3 1 2 2 3 2 1 7 6 8 11 57 90 78 13 13 5 3 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2; 1HNMR: 83 83 s 1H | 81 81 m 1H | 81 80 d 1H J 57 | 80 80 dd 1H J 13 82 | 79 78 ddd 1H J 12 21 86 | 78 77 dd 1H J 11 88 | 77 76 dd 1H J 75 82 | 75 74 m 2H | 72 71 ddd 1H J 8 15 81 | 53 52 m 1H | 26 26 d 3H J 7 | 18 18 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1c2nc[nH]c2CCN1C(=O)OC(C)(C)C | ir: 1 46 26 8 9 6 5 8 7 9 6 22 26 14 3 4 2 1 1 4 10 3 2 2 1 1 1 1 1 3 4 4 43 23 25 2 2 4 13 3 3 1 5 2 0 1 2 1 1 1 3 14 13 7 5 2 1 3 1 1 3 3 5 6 2 2 1 1 1 1 1 2 2 1 3 6 5 1 1 2 1 1 4 3 1 1 1 1 1 1 6 2 11 5 8 5 6 19 4 23 3 2 3 2 2 3 2 1 1 2 3 2 7 10 11 7 4 8 4 10 25 27 10 3 10 9 8 10 33 24 25 35 12 9 3 3 5 4 15 6 6 4 8 79 10 9 3 2 6 6 12 100 5 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 2 2 2 4 2 2 2 2 2 4 4 2 3 3 2 6 19 51 6 4 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 3 5 4 52 20 3 2 2 0 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 0 0 1 1 0 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: 77 76 d 1H J 64 | 58 58 s 1H | 43 41 m 3H | 41 40 ddd 1H J 37 55 119 | 40 39 ddd 1H J 37 55 119 | 31 29 m 2H | 15 14 s 8H | 13 12 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1Oc1ccc(S(C)(=O)=O)cc1N | ir: 2 3 3 14 7 15 10 4 12 11 7 11 10 8 5 5 1 5 3 3 9 48 7 6 5 4 3 2 2 3 2 1 1 2 2 6 6 8 2 2 5 12 22 27 13 9 3 2 1 3 3 0 1 5 6 32 6 8 2 2 2 2 3 3 2 6 16 1 7 8 10 3 2 3 2 4 3 3 1 1 2 3 1 14 25 20 20 13 3 3 2 5 6 4 10 4 3 2 1 2 3 35 19 38 7 4 11 2 2 1 1 1 2 1 0 1 3 4 7 11 7 13 2 2 6 3 1 3 2 1 1 1 2 1 1 2 3 13 2 2 2 3 6 3 5 0 1 2 7 36 8 5 4 6 4 5 37 88 16 8 3 1 20 3 1 0 1 2 2 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 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 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 4 2 1 2 2 2 1 1 2 2 1 1 2 5 12 9 12 18 61 15 7 2 1 2 3 1 2 1 2 1 1 1 2 1 3 3 10 22 2 2 2 1 1 2 3 1 2 5 27 100 12 4 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 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 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 75 75 dd 1H J 21 91 | 72 72 td 1H J 12 78 | 72 71 d 1H J 22 | 71 71 dd 1H J 12 80 | 70 70 m 2H | 69 69 dd 1H J 13 78 | 48 47 s 2H | 39 39 s 3H | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1=C(OC)C(=O)C(Cc2ccc(OCc3cccnc3)c(C(=O)NC3CC3)c2)=C(C)C1=O | ir: 4 6 3 7 7 7 4 3 5 3 3 6 6 3 4 2 1 4 2 1 3 4 3 3 1 3 6 8 10 12 5 18 22 31 30 19 14 15 13 11 34 20 9 27 32 30 35 8 6 4 5 5 6 1 8 18 10 11 10 7 3 6 12 16 7 8 12 5 10 25 15 7 2 3 3 2 2 4 10 5 17 8 7 2 3 3 3 5 8 4 3 3 2 2 1 4 2 5 4 7 9 3 1 3 1 1 2 2 2 3 3 15 23 5 6 2 10 11 17 12 17 14 17 7 4 5 6 8 6 4 3 2 2 3 5 3 4 12 34 100 12 4 2 5 9 2 19 6 21 22 16 31 34 32 15 3 2 6 26 27 3 5 7 7 2 0 1 1 1 0 0 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 4 1 1 3 5 2 1 1 3 5 5 9 14 20 18 31 64 43 10 9 12 5 6 4 3 1 1 1 1 1 2 3 2 1 2 1 1 5 2 13 35 43 7 5 5 3 2 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 2H | 81 81 dt 1H J 9 20 | 77 77 dtt 1H J 9 20 76 | 76 75 dd 1H J 43 76 | 73 72 ddt 1H J 9 20 88 | 72 71 d 1H J 71 | 70 70 d 1H J 88 | 53 52 d 2H J 9 | 39 39 s 5H | 38 37 h 2H J 9 | 31 30 dp 1H J 48 71 | 22 22 t 3H J 10 | 10 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)c1ccccc1NC(C)=O | ir: 4 2 1 1 3 1 1 6 5 9 4 2 3 1 1 2 9 11 4 5 8 4 3 6 2 3 5 3 6 3 5 12 5 2 3 6 4 4 8 17 12 6 42 100 92 40 23 3 5 6 3 2 2 4 8 4 3 6 2 0 4 7 2 3 5 5 2 2 6 14 10 12 7 8 4 7 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 7 8 3 2 2 2 3 8 6 2 1 1 1 2 2 4 5 4 3 6 4 12 6 5 1 3 5 11 9 5 8 4 4 2 6 1 3 2 3 3 3 3 1 4 12 8 7 14 13 6 7 28 15 0 56 10 8 19 27 16 14 42 11 5 17 7 2 5 4 11 2 0 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 1 3 2 4 6 2 1 2 1 3 5 10 11 9 24 41 10 11 7 2 3 2 2 2 1 0 0 1 1 0 1 2 2 2 4 4 12 10 37 24 15 8 6 4 2 1 1 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 dd 1H J 14 79 | 79 78 dd 1H J 16 81 | 76 75 td 1H J 15 79 | 72 71 td 1H J 13 80 | 30 30 t 2H J 66 | 22 22 s 3H | 17 16 dtd 2H J 66 74 140 | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(O)CC(C)(C)N1CC#CCN1C(C)(C)CC(O)CC1(C)C | ir: 2 1 1 2 2 1 1 1 1 2 2 1 3 4 2 3 2 2 1 6 3 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 2 3 2 1 1 1 2 1 0 1 0 0 1 2 1 0 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 1 1 3 1 1 4 4 14 4 2 1 9 10 10 28 13 4 3 4 4 2 2 1 3 1 2 1 2 1 1 1 1 1 1 1 3 2 2 4 2 2 3 4 5 4 3 3 1 2 3 2 2 2 1 1 0 2 1 4 7 8 6 9 7 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 3 3 1 1 3 3 3 1 1 1 2 2 6 5 4 1 2 2 3 2 2 4 8 18 100 12 5 3 2 1 1 2 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 40 40 m 2H | 39 39 s 4H | 23 22 d 2H J 40 | 18 18 dd 5H J 47 126 | 16 15 dd 5H J 48 126 | 13 13 s 11H | 12 11 s 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(F)c1cc2c(=O)c3cc(Cl)cnc3ccc2cn1 | ir: 1 1 1 2 2 1 5 15 7 2 2 6 1 1 1 2 1 1 5 1 1 1 1 1 1 1 3 11 4 5 4 6 6 3 4 9 54 4 3 3 7 11 13 1 4 4 2 1 1 2 1 1 1 7 2 2 1 3 14 9 1 2 1 1 3 12 10 3 20 4 5 2 5 1 1 3 16 2 1 1 2 3 9 2 3 2 1 2 4 1 1 1 4 4 14 4 3 2 26 3 3 1 3 5 1 2 1 1 2 2 2 1 1 1 1 1 5 2 4 16 8 3 10 3 2 18 4 9 4 1 1 2 2 19 3 1 3 18 15 12 16 2 6 2 1 2 34 4 3 3 4 9 3 2 20 11 2 2 1 1 16 3 1 15 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 11 7 5 6 100 15 20 9 3 3 3 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: 89 89 s 1H | 86 86 d 1H J 16 | 81 81 d 1H J 16 | 80 79 m 2H | 78 77 d 1H J 115 | 58 57 q 0H J 60 | 57 56 m 1H | 18 17 dd 3H J 60 222 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ncc(Nc2ccc(Br)cc2C(F)(F)F)cc1F | ir: 5 5 2 2 3 3 7 15 23 17 5 7 3 3 5 9 29 4 4 2 5 5 7 16 34 35 11 5 3 4 3 2 3 5 16 12 12 17 6 4 2 3 2 2 2 2 1 2 2 6 4 2 2 2 3 10 19 5 5 7 8 22 17 8 5 2 21 27 9 5 8 19 14 41 18 6 4 3 5 8 7 5 5 10 5 7 1 1 4 3 1 5 3 1 2 2 0 5 22 12 8 7 26 4 1 1 3 6 5 5 4 94 32 3 1 2 2 3 5 9 7 22 15 6 6 4 10 9 12 11 9 10 8 5 12 26 45 11 26 5 4 3 2 2 2 4 16 10 26 2 3 27 3 7 42 8 5 3 1 1 1 1 1 57 7 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 1 0 0 1 1 0 0 1 1 1 1 2 1 1 1 1 2 1 2 1 1 4 1 2 8 58 14 2 2 0 2 3 2 2 2 3 3 4 8 12 10 18 18 14 20 28 15 100 63 39 58 30 12 4 2 5 3 3 1 1 1 1 1 1 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 18 | 79 78 dq 1H J 9 20 | 79 78 s 1H | 74 73 m 2H | 71 71 dd 1H J 18 121 | 41 40 td 2H J 43 61 | 23 22 t 2H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CC[C@@H](C)NC[C@@H]1O | ir: 5 5 1 3 3 2 2 2 4 3 2 4 2 6 3 3 2 1 3 5 4 2 6 4 7 5 5 6 2 11 35 8 12 16 6 11 8 5 4 8 10 21 10 16 38 15 7 9 10 12 4 4 4 2 2 2 2 2 1 2 1 3 5 3 1 1 1 1 3 2 1 1 1 3 3 3 3 0 3 2 1 0 3 1 1 1 2 1 0 1 2 3 3 3 9 10 8 11 7 9 4 3 3 2 3 6 7 14 9 4 3 2 4 8 9 4 3 13 7 7 7 8 6 5 4 5 4 9 3 3 6 2 4 5 10 10 3 3 1 2 3 18 92 30 6 7 7 25 52 100 23 4 1 1 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 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 0 2 2 2 1 2 2 4 4 4 8 11 5 2 2 1 1 6 25 12 7 5 3 3 2 1 1 1 1 2 2 4 8 16 46 17 6 5 37 44 33 24 5 2 2 1 1 2 1 0 1 0 1 0 1 1 2 1 1 0 1 0 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 1 0 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; 1HNMR: 69 68 d 1H J 90 | 57 57 d 1H J 70 | 43 42 m 1H | 38 37 dtd 1H J 45 53 73 | 36 35 m 1H | 33 32 d 1H J 53 | 30 29 ddd 1H J 44 71 135 | 29 28 m 2H | 28 27 ddd 1H J 49 70 135 | 20 18 m 1H | 17 15 m 4H | 14 13 m 2H | 14 14 s 9H | 12 11 m 3H | 9 9 d 3H J 65 | 9 8 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCNc1ncccc1C(=O)NCc1ccc(Oc2ccccc2)s1 | ir: 1 3 7 4 4 6 5 4 4 5 4 3 3 5 2 7 10 3 3 4 3 9 6 12 4 10 13 7 2 8 8 9 5 8 4 2 5 3 11 37 23 14 10 10 28 67 23 17 9 7 4 2 3 3 4 3 2 5 3 19 20 4 6 5 2 6 3 10 7 2 2 2 2 2 1 2 2 8 9 3 3 1 1 5 2 1 1 2 4 2 5 5 3 3 4 4 3 3 4 9 5 2 1 1 1 1 1 2 2 3 3 15 19 4 1 3 5 5 2 4 4 7 13 6 13 5 7 4 5 8 4 2 2 2 3 10 6 10 6 18 33 12 15 26 18 18 10 8 5 31 20 30 38 13 13 14 100 52 5 19 1 1 2 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 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 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 0 2 2 2 3 4 20 21 31 52 30 14 11 4 5 3 2 2 2 2 2 1 2 3 3 2 3 3 4 9 27 29 47 61 29 20 7 4 3 3 2 3 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 t 1H J 47 | 82 82 dd 1H J 22 46 | 81 80 dd 1H J 20 82 | 80 79 t 1H J 51 | 74 73 m 2H | 72 71 m 2H | 70 69 tt 1H J 14 73 | 69 68 m 2H | 66 65 d 1H J 71 | 46 46 dd 2H J 7 46 | 37 36 m 2H | 36 35 td 2H J 8 53 | 34 33 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1cc(SC#N)cc(C(C)C)c1N | ir: 3 6 3 8 5 6 11 28 38 11 9 6 10 6 7 7 4 2 1 4 5 4 1 4 5 3 4 3 4 3 2 4 3 2 2 3 3 1 2 5 7 6 39 4 3 2 3 4 3 1 5 5 3 1 3 3 1 0 2 4 2 0 2 4 2 0 11 9 3 1 2 3 1 2 4 23 23 4 5 3 1 1 2 2 1 1 3 2 2 5 2 2 2 2 5 6 15 3 4 3 3 3 6 3 3 4 7 4 0 1 3 2 0 2 3 2 1 2 5 2 0 3 8 5 3 2 2 1 0 3 3 2 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 10 12 4 4 5 31 27 88 24 9 6 4 5 16 3 1 2 3 2 1 2 2 1 1 2 3 3 1 2 2 1 1 2 2 1 1 2 2 3 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 1 1 2 1 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 2 3 2 2 2 3 3 1 2 4 4 1 3 8 11 5 26 16 4 2 4 3 2 1 3 3 1 1 2 2 2 1 2 3 2 4 21 64 2 1 2 2 1 2 2 2 2 3 46 100 18 4 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 74 74 s 2H | 38 38 s 2H | 31 30 pd 2H J 9 69 | 13 13 d 13H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cccc(NC(=O)Oc2ccc3oc(=O)sc3c2)c1 | ir: 17 18 6 7 6 10 4 2 1 3 3 2 8 14 4 1 1 2 3 2 1 5 5 1 2 4 4 3 6 13 24 29 14 16 18 8 6 10 7 3 11 5 5 2 3 4 13 24 30 8 8 1 6 11 66 6 8 10 3 3 2 4 10 3 8 33 18 28 22 20 4 2 4 4 2 1 2 3 3 6 5 8 10 2 4 2 2 3 4 11 8 3 4 2 3 2 4 4 22 67 35 12 4 5 21 12 1 2 6 3 0 2 8 7 2 5 5 4 1 4 4 2 0 4 6 6 3 18 4 2 2 3 3 2 1 3 4 20 4 6 26 85 37 1 46 17 8 6 12 55 44 10 24 41 8 4 36 8 4 4 4 16 53 6 3 3 2 4 3 2 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 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 3 1 2 3 3 1 2 4 2 2 3 4 4 11 10 12 32 70 77 32 7 2 4 6 3 3 4 5 2 2 3 6 3 2 3 3 3 2 6 16 27 100 54 22 3 5 3 3 3 2 3 2 1 2 2 2 1 2 2 2 1 2 2 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3; 1HNMR: 77 77 s 1H | 76 75 ddd 1H J 13 22 81 | 74 74 t 2H J 22 | 73 73 d 1H J 89 | 73 72 t 1H J 79 | 72 71 ddq 1H J 10 21 77 | 71 70 dd 1H J 24 90 | 27 26 qt 2H J 9 72 | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOCc1ccc(C(F)CO)cc1 | ir: 2 6 2 2 3 1 1 1 3 2 4 3 3 12 7 9 23 4 2 2 2 2 1 4 3 2 2 2 3 2 2 3 2 1 2 1 1 1 1 1 1 1 1 2 2 3 5 11 6 4 13 73 52 6 8 8 15 25 6 3 3 1 4 4 2 3 9 6 4 8 15 9 10 17 11 8 4 8 5 2 2 2 1 2 8 51 46 100 51 11 4 6 13 14 28 17 13 4 2 3 1 2 2 2 2 2 4 1 2 1 1 1 1 1 1 2 3 3 3 3 5 6 6 3 3 6 5 6 8 4 4 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 8 15 11 3 2 8 11 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 2 2 2 1 2 1 1 2 3 2 2 2 2 1 2 2 1 0 1 6 3 1 1 2 2 0 2 7 15 31 66 45 21 11 5 5 5 3 82 85 44 34 3 2 2 2 1 1 3 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 2 3 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 d 4H J 13 | 55 54 t 1H J 45 | 54 53 t 1H J 45 | 46 46 s 2H | 46 45 s 2H | 42 41 dddd 1H J 44 64 134 212 | 39 38 dddd 1H J 46 66 135 212 | 34 34 s 3H | 31 30 td 1H J 37 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1oc2c(F)cc(F)cc2c1N | ir: 1 1 1 1 1 1 1 2 2 2 2 2 4 4 6 8 6 8 10 4 7 2 3 3 3 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 23 26 2 1 2 1 0 1 1 1 0 1 1 0 0 0 1 1 0 0 1 1 0 3 3 2 0 1 1 1 1 1 1 1 0 1 1 0 1 2 3 5 5 1 1 0 2 1 1 0 0 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 2 2 0 1 1 0 1 1 1 0 0 1 1 1 0 1 12 3 8 15 28 0 0 1 1 9 7 16 24 57 27 2 2 1 1 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 1 0 1 7 4 2 1 1 1 0 1 1 0 0 1 1 0 0 1 2 27 20 2 1 1 0 1 1 0 1 0 0 2 26 100 3 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; 1HNMR: 74 74 dd 1H J 22 121 | 73 72 s 2H | 70 69 td 1H J 21 121 | 66 65 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@](NC(=O)CBr)(c1cc(Br)ccc1F)C(F)(F)CO | ir: 6 5 8 6 4 2 1 3 4 4 4 4 4 3 2 2 2 2 2 2 2 2 1 1 2 4 9 4 4 3 8 12 17 16 5 8 6 4 3 1 4 9 8 5 9 2 6 14 4 3 2 1 5 23 18 4 2 0 2 2 2 1 2 3 3 2 2 4 4 10 6 3 3 3 7 3 2 2 4 3 4 4 5 4 15 9 40 100 55 10 9 11 13 5 6 6 11 8 10 4 1 3 3 11 5 6 7 9 5 3 2 2 4 2 3 1 2 2 4 8 12 3 8 4 3 3 2 2 2 4 2 1 2 3 2 2 2 1 1 2 2 6 9 14 54 50 31 7 11 5 4 1 2 7 3 1 1 2 1 1 4 4 2 1 2 2 2 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 2 1 2 2 3 3 3 7 6 6 5 4 3 4 9 9 10 15 14 52 26 24 5 10 7 8 12 99 72 5 5 4 3 3 5 5 3 3 5 6 8 7 10 35 18 4 4 2 2 1 3 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 t 1H J 23 | 76 75 m 2H | 71 70 m 1H | 41 40 m 1H | 40 38 m 3H | 38 37 tt 1H J 38 67 | 18 17 t 3H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1c(=O)[nH]c2cc(-c3c(C)noc3C)cc(-c3c(C)ccc4ncccc34)c21 | ir: 8 4 18 9 9 17 5 3 15 28 9 9 15 13 12 5 5 5 3 5 11 8 4 3 7 2 2 6 4 5 26 8 3 2 2 10 13 26 32 18 38 10 17 7 2 5 3 2 1 3 3 1 2 4 2 8 47 3 4 6 7 1 7 17 14 7 21 16 11 11 14 17 2 3 4 4 15 6 3 2 7 3 2 1 1 1 3 2 2 1 7 15 4 3 1 8 4 3 5 32 25 3 3 3 5 5 9 4 11 3 6 3 4 12 15 4 3 5 7 6 5 13 25 5 29 16 4 23 8 6 2 2 2 3 9 19 31 6 15 4 6 3 7 18 17 0 4 31 11 42 11 1 1 5 7 26 35 21 21 48 13 4 6 100 31 10 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 6 6 4 1 2 4 4 9 4 6 4 4 3 17 16 10 21 69 75 20 8 4 8 4 3 1 2 1 1 1 1 2 2 2 3 3 3 5 5 15 21 29 27 15 9 3 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 98 s 1H | 88 88 dd 1H J 21 41 | 83 83 dd 1H J 21 76 | 82 82 d 1H J 22 | 80 79 d 1H J 81 | 76 76 d 1H J 22 | 75 75 dd 1H J 41 76 | 74 73 dq 1H J 9 81 | 43 42 q 2H J 75 | 26 25 s 3H | 24 24 s 3H | 23 23 d 3H J 9 | 13 13 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccccc1Cc1ccc(OC(F)F)cc1 | ir: 0 2 2 2 1 3 3 4 2 2 4 3 1 2 2 5 1 5 5 3 1 2 2 4 1 1 1 0 1 1 1 0 1 2 2 0 0 1 2 1 5 25 20 30 3 3 3 2 3 2 2 2 2 4 5 3 7 2 3 5 10 11 13 1 1 3 1 1 1 12 1 0 2 6 31 16 7 7 100 15 3 5 3 6 13 11 4 9 3 3 4 3 2 2 0 1 4 7 4 2 2 1 1 1 1 3 0 1 1 1 0 1 1 1 1 3 2 10 3 2 2 3 1 2 3 3 0 2 2 1 0 1 1 1 1 1 8 8 2 1 2 1 2 4 4 2 4 7 19 18 6 2 8 2 1 2 1 1 1 7 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 3 5 7 4 31 52 15 13 3 1 1 5 16 56 17 3 2 2 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 79 79 s 1H | 73 72 ddt 1H J 9 19 79 | 72 71 dq 2H J 9 82 | 71 70 m 3H | 68 67 m 2H | 66 66 s 0H | 39 39 q 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC(N2CCNC(=O)C2)C1 | ir: 2 3 2 2 1 2 3 16 2 3 1 3 3 2 2 1 2 3 4 3 8 6 2 2 6 23 32 41 37 18 6 3 3 2 1 2 4 1 3 2 2 3 12 2 6 3 3 1 1 1 1 5 5 3 2 3 2 2 3 2 2 11 2 2 2 2 2 4 3 2 2 2 3 1 1 1 1 1 1 1 1 1 1 4 7 21 2 2 2 3 6 6 3 4 3 2 1 2 13 9 1 2 2 1 2 2 3 25 4 2 1 2 1 1 1 1 11 37 18 5 2 7 11 2 1 2 4 3 4 8 12 17 3 4 3 3 5 3 2 2 1 2 1 1 1 0 1 3 4 100 39 3 7 42 9 5 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 2 1 1 1 2 2 2 3 2 3 4 3 7 19 6 5 2 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 4 10 13 2 2 2 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 65 65 t 1H J 38 | 40 39 dd 2H J 41 97 | 37 36 dd 2H J 40 97 | 34 33 m 3H | 34 34 s 3H | 28 28 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(C)=O)s1 | ir: 3 3 3 3 4 3 3 2 3 4 5 8 8 23 9 5 3 3 9 7 3 3 4 6 3 3 4 3 3 4 6 3 3 3 3 3 3 3 3 2 3 3 3 4 3 3 11 11 5 4 3 2 4 3 3 3 3 3 3 3 3 3 4 7 8 6 3 3 3 5 8 5 3 5 3 4 4 7 6 3 4 4 3 3 4 7 4 4 12 26 12 5 8 3 3 3 4 6 3 3 3 2 3 3 4 4 4 5 4 3 3 3 13 17 3 3 3 3 3 3 5 3 3 3 3 3 3 4 3 3 2 3 3 2 2 3 3 3 3 3 3 2 2 5 11 8 8 5 4 0 39 100 6 6 4 2 3 4 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 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 5 4 3 3 3 3 2 3 3 3 2 2 2 2 2 2 2 2 2 3 2 3 7 6 4 3 3 4 6 12 3 4 5 7 5 3 3 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 79 79 s 1H | 43 42 m 1H | 37 36 s 3H | 36 36 m 1H | 35 35 m 1H | 22 22 s 4H | 22 22 m 1H | 20 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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