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CCOC(=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncc(F)cc21 | ir: 4 5 5 5 4 3 2 15 17 34 9 8 3 7 4 16 4 4 4 6 3 5 5 3 2 4 6 5 8 9 10 9 43 18 21 12 46 72 9 5 3 4 4 2 3 4 3 2 3 4 3 2 3 3 3 3 6 4 8 6 5 7 4 3 3 5 12 19 4 3 3 3 4 5 5 3 3 4 3 9 17 4 3 5 4 7 9 4 7 6 11 22 4 4 5 4 5 3 8 3 4 8 7 3 3 3 2 3 4 3 4 3 5 8 6 10 7 23 6 8 13 13 11 9 11 29 21 7 9 5 4 3 3 5 8 8 9 3 3 3 3 2 3 4 5 0 100 34 8 4 4 8 16 25 10 41 34 13 6 14 5 14 10 3 2 3 3 3 2 2 2 2 2 2 2 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 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 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 5 4 4 5 3 3 4 3 4 10 15 5 8 12 8 9 4 3 4 3 3 3 3 3 3 3 3 3 2 2 3 3 2 3 3 5 10 58 9 8 4 3 3 4 4 5 4 3 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 100 99 s 1H | 89 88 d 1H J 16 | 82 82 dd 1H J 17 140 | 80 80 dt 1H J 9 18 | 75 75 dd 1H J 16 121 | 44 43 q 2H J 64 | 36 35 m 2H | 33 32 dd 2H J 157 166 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C | ir: 11 9 4 1 3 1 2 3 5 6 3 2 2 3 7 3 2 6 10 16 4 2 3 2 2 3 3 9 8 5 72 36 9 4 4 3 2 9 4 2 0 1 1 1 1 3 2 3 3 2 2 1 2 2 3 29 37 4 2 2 2 6 3 3 1 3 7 0 1 3 6 3 2 3 2 1 2 2 2 7 3 9 4 1 8 3 11 16 49 15 11 8 5 4 6 2 3 6 9 33 26 3 3 4 7 3 4 4 3 7 13 12 100 8 3 2 2 7 5 8 4 5 6 2 3 2 37 10 3 9 9 8 7 2 1 2 2 1 1 2 2 2 2 13 98 19 8 11 17 12 20 1 4 4 1 2 1 1 2 1 1 1 2 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 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 0 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 2 3 3 3 1 3 2 1 2 3 3 6 5 7 4 9 12 6 18 58 15 8 5 2 6 4 9 30 22 6 7 3 1 2 1 1 2 1 2 5 4 5 8 19 50 60 7 3 2 2 2 1 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 76 75 dq 2H J 14 75 | 72 71 dt 2H J 9 73 | 53 52 d 1H J 82 | 39 38 m 2H | 31 30 ddt 1H J 8 70 140 | 29 28 ddt 1H J 9 70 139 | 27 27 d 1H J 46 | 14 14 s 8H | 12 12 dd 3H J 16 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nsc(Nc2nc3c(C(F)(F)F)cccc3s2)c1C(=O)Nc1ccc(Cl)c(F)c1 | ir: 1 2 1 4 2 1 1 1 2 1 1 1 0 1 1 1 1 2 2 3 0 1 1 0 1 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 3 10 8 2 3 12 3 1 4 11 13 10 15 4 2 3 1 0 1 2 1 0 1 2 8 7 10 4 5 2 2 3 7 1 1 0 1 1 3 1 0 1 1 1 0 0 1 1 2 0 1 1 3 2 1 1 3 15 3 2 1 1 0 5 1 1 2 1 1 1 1 1 6 3 8 1 1 1 1 1 1 8 2 1 0 1 1 1 1 1 3 0 0 1 6 2 3 2 2 4 5 2 1 0 1 1 3 1 10 4 2 17 2 3 4 5 100 10 1 2 5 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 2 2 3 9 9 3 2 1 1 1 0 0 0 1 0 0 1 1 1 1 1 2 1 1 2 1 2 21 17 9 5 3 2 5 5 2 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 92 91 s 1H | 78 78 m 2H | 76 75 dd 1H J 72 108 | 75 74 dd 1H J 21 90 | 74 73 m 2H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(N[C@@H]2CCN(C(=O)Nc3ccccc3F)C2)nc1 | ir: 21 25 21 36 9 29 27 6 6 5 3 5 3 7 5 8 21 13 2 4 4 2 3 4 4 4 6 5 7 3 3 6 7 7 12 19 23 6 5 5 11 6 38 35 46 12 9 4 5 5 3 3 6 0 16 10 3 4 4 4 4 3 2 4 2 1 6 7 5 10 13 8 3 9 6 10 2 6 5 7 8 9 4 3 3 3 3 3 5 5 7 4 8 5 10 4 12 3 2 2 2 4 8 4 4 4 7 13 7 4 4 3 3 3 5 4 2 6 7 8 3 6 5 7 2 5 11 6 7 4 3 2 1 2 3 3 6 19 33 19 32 25 8 3 3 2 6 19 24 16 16 25 27 24 15 24 100 40 4 10 8 5 6 7 5 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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 3 2 2 2 2 2 2 1 2 2 2 2 2 2 2 3 2 3 5 2 3 4 4 2 4 7 7 3 25 15 38 17 6 6 4 4 3 3 2 1 2 2 2 2 4 3 5 11 60 7 17 15 31 38 55 41 10 5 13 8 15 7 4 4 2 3 3 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 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; 1HNMR: 85 85 d 1H J 31 | 84 83 d 1H J 20 | 77 77 ddd 1H J 14 36 88 | 71 70 m 3H | 70 69 m 1H | 67 67 d 1H J 77 | 63 62 d 1H J 79 | 42 42 m 1H | 40 40 s 2H | 40 39 m 1H | 37 37 m 2H | 36 35 dddd 1H J 16 50 67 135 | 22 21 dddd 1H J 27 50 70 130 | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCn1c(COCC)nc2c(Cl)nc3ccccc3c21 | ir: 1 2 3 2 4 3 5 11 5 7 9 19 34 12 6 6 6 22 3 4 38 7 4 2 1 13 3 2 1 3 6 3 1 3 4 4 2 6 55 1 3 4 3 19 50 10 10 1 6 5 8 5 2 3 6 7 4 21 8 3 7 10 13 9 3 4 3 3 27 8 10 6 8 8 18 12 11 15 19 6 3 3 2 1 2 3 11 5 2 4 1 1 2 5 10 1 3 3 1 19 3 2 1 2 2 24 3 3 3 2 3 5 10 4 2 2 6 23 3 5 9 11 12 10 27 4 2 7 3 2 1 17 17 7 5 5 7 63 4 1 1 5 3 2 3 2 3 3 23 17 14 3 2 3 4 12 5 2 100 4 2 0 2 3 2 2 21 2 1 1 1 2 1 1 2 3 22 2 2 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 3 3 3 3 3 4 3 2 4 2 2 16 23 12 61 16 13 8 17 8 4 4 0 3 3 1 1 1 3 1 1 4 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 83 83 dd 1H J 14 78 | 82 81 dd 1H J 15 74 | 78 77 td 1H J 13 71 | 77 76 ddd 1H J 13 70 81 | 49 48 d 2H J 26 | 47 47 s 2H | 36 36 q 2H J 60 | 31 31 t 1H J 25 | 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. |
N#CC[C@@H](O)c1cccc(OCc2ccccc2)c1 | ir: 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 0 1 1 0 0 1 2 1 0 1 1 1 1 5 3 2 2 4 2 2 2 3 7 5 9 4 1 1 1 2 2 10 6 2 1 1 1 1 1 0 1 2 1 1 1 1 1 2 2 3 5 13 4 2 2 0 2 2 1 1 1 2 1 1 3 2 1 1 3 3 8 8 3 2 10 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 2 3 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 3 2 1 0 2 4 11 5 3 2 1 1 1 1 0 1 1 3 1 1 2 2 0 0 1 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 2 1 1 1 1 2 2 2 3 4 6 1 2 9 3 40 32 1 3 3 2 5 5 100 25 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 74 dq 2H J 11 66 | 74 73 m 2H | 73 73 m 2H | 72 71 m 1H | 70 69 q 1H J 9 | 69 69 dt 1H J 11 79 | 51 50 t 2H J 9 | 49 49 dt 1H J 48 56 | 34 33 d 1H J 53 | 30 30 dd 1H J 49 113 | 28 27 dd 1H J 49 113 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1F | ir: 2 38 13 3 6 4 3 4 2 0 1 2 5 7 19 5 2 2 2 1 1 1 2 2 1 0 1 3 1 0 5 5 4 7 15 9 4 6 3 17 25 100 3 3 2 4 4 4 1 3 3 3 4 2 2 3 1 2 3 7 1 2 1 5 15 3 1 3 14 7 5 2 5 5 3 4 4 7 18 10 26 68 13 26 35 27 65 49 52 45 18 11 6 1 4 3 7 7 3 5 4 5 4 2 1 4 2 3 1 3 1 1 5 9 10 19 3 57 72 28 11 4 1 3 3 4 2 2 4 1 3 3 5 2 16 14 3 2 4 2 17 15 8 23 21 4 5 2 1 3 7 15 3 1 1 1 0 0 0 0 0 0 1 2 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 2 1 1 1 3 2 2 2 2 5 15 9 54 24 12 4 1 2 2 2 0 2 1 0 0 1 1 1 0 1 7 84 34 3 8 9 60 71 4 2 9 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 21 35 | 81 80 ddd 1H J 22 40 86 | 75 74 dd 1H J 87 101 | 73 72 m 13H | 41 41 s 2H | 37 37 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1 | ir: 2 2 3 18 12 5 4 5 15 9 18 19 7 33 27 6 1 8 2 9 4 4 2 1 0 2 2 3 1 6 17 49 10 2 1 6 7 8 42 48 47 8 5 5 13 100 99 4 9 10 6 2 3 8 20 8 3 0 3 4 6 7 2 1 7 12 8 8 5 7 3 3 4 4 7 10 9 20 12 21 34 5 4 4 13 30 15 37 5 6 18 6 3 5 3 1 5 11 4 8 10 5 11 8 3 3 5 5 13 4 3 0 3 12 2 2 2 1 3 2 13 3 1 8 6 3 2 5 24 5 6 2 2 1 12 28 3 3 5 4 16 8 11 18 3 2 3 37 13 40 31 7 28 18 4 3 4 5 1 1 1 8 30 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 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 2 2 4 2 2 1 3 2 4 2 4 16 7 12 48 59 58 9 22 7 3 3 4 2 1 0 1 0 0 0 0 0 0 1 2 1 0 1 2 2 3 39 69 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 70 | 82 82 d 1H J 18 | 80 79 m 2H | 79 78 d 1H J 69 | 78 77 m 2H | 77 76 m 2H | 74 74 dt 1H J 9 53 | 65 65 d 1H J 53 | 40 40 dd 2H J 9 48 | 33 32 ddd 2H J 58 86 128 | 32 31 ddd 2H J 59 84 128 | 21 19 m 3H | 18 17 ddt 2H J 57 84 111 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(C)c1ccc(OCC(=O)OC)c(-c2cccc(C(F)(F)F)c2)c1 | ir: 2 5 5 5 3 6 5 7 4 7 4 2 2 3 3 5 4 4 3 2 1 2 5 2 2 3 4 3 3 4 5 9 21 4 3 2 5 9 11 2 5 17 22 10 44 4 7 66 51 4 5 1 18 75 33 12 26 10 3 1 2 4 4 13 15 4 6 35 28 13 4 5 9 6 4 17 33 13 2 9 6 24 4 2 3 3 1 1 3 4 8 7 3 3 2 2 1 8 7 8 35 17 4 5 5 3 4 8 8 10 24 19 53 42 7 7 8 19 8 11 17 22 14 27 17 16 13 44 11 7 9 20 15 8 5 2 2 2 1 7 16 11 7 9 60 8 7 2 3 16 3 5 18 8 2 4 2 1 1 2 2 0 1 5 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 1 2 2 1 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 3 3 1 5 3 3 1 3 5 4 7 16 6 30 100 48 7 12 2 3 5 4 2 2 5 2 2 3 3 2 2 5 8 46 61 21 10 7 3 3 3 2 2 2 2 2 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 79 78 t 1H J 21 | 77 77 ddd 1H J 14 22 105 | 77 76 dd 1H J 71 105 | 76 75 dd 1H J 7 20 | 75 74 ddd 1H J 15 22 71 | 72 72 m 1H | 70 70 d 1H J 79 | 47 47 s 2H | 43 42 dq 1H J 53 62 | 41 40 m 1H | 38 37 s 2H | 24 24 dd 3H J 15 53 | 15 15 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(CCC(=O)NCCNC(C)=O)[nH]c(C(=O)OC(C)(C)C)c1C | ir: 1 2 5 7 2 8 8 3 5 4 31 10 8 5 3 1 1 1 6 7 8 5 5 6 2 5 18 6 5 3 14 30 11 16 6 5 3 17 11 8 14 7 11 4 12 5 3 2 2 3 7 3 5 17 9 12 5 4 3 9 2 4 3 3 2 2 3 3 4 8 3 4 3 4 3 1 2 5 1 1 1 1 0 0 1 1 0 0 1 1 1 2 2 3 1 2 3 4 1 2 5 3 0 1 4 12 1 2 5 7 23 12 9 16 14 13 44 2 6 4 8 8 16 8 7 21 9 9 6 13 14 7 5 2 3 5 2 1 2 1 3 5 19 33 17 100 33 20 43 10 4 3 5 6 70 5 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 3 2 5 2 2 2 2 3 3 3 2 3 3 3 16 27 13 6 3 3 3 2 2 1 1 1 1 1 1 1 0 1 2 1 1 2 3 5 6 26 18 22 38 22 27 13 21 8 6 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 97 96 s 1H | 67 67 m 1H | 64 63 m 1H | 43 43 q 2H J 64 | 35 34 s 3H | 33 33 m 5H | 32 32 t 2H J 74 | 26 26 t 2H J 74 | 19 19 s 3H | 16 16 s 8H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(-c3cccs3)nnc(NC3CCN(Cc4ccccc4)CC3)c2c1 | ir: 2 2 3 5 3 9 3 3 5 4 17 5 4 3 4 2 1 6 3 10 12 7 14 17 10 20 10 28 10 17 10 15 3 21 6 3 3 18 10 24 6 12 4 10 6 2 5 3 3 1 1 2 1 2 4 13 9 8 5 11 3 3 3 1 4 2 2 10 26 4 3 18 8 12 3 5 2 2 4 3 26 3 7 2 3 6 50 6 11 12 3 3 1 2 8 3 1 3 2 2 5 3 1 4 5 7 6 3 3 18 21 6 12 3 3 1 2 3 7 3 6 5 2 3 3 24 28 11 13 10 10 6 15 9 3 9 5 9 15 8 81 38 7 26 35 46 100 25 22 12 6 18 2 1 1 1 1 1 7 1 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 2 2 2 2 3 2 2 7 6 7 10 15 12 35 63 22 11 4 3 2 1 1 2 1 1 1 1 1 1 1 1 2 2 7 16 4 3 31 20 20 31 72 13 5 2 2 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 d 1H J 88 | 75 75 m 2H | 75 74 d 1H J 28 | 73 72 m 5H | 72 71 m 2H | 70 70 dd 1H J 27 88 | 41 40 dp 1H J 48 82 | 39 38 s 2H | 36 35 d 2H J 9 | 29 28 ddd 2H J 55 82 128 | 25 24 ddd 2H J 53 81 126 | 22 21 m 2H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CO)c1ccc2ccccc2c1 | ir: 2 1 1 1 1 1 1 1 1 1 1 7 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 2 9 2 1 1 1 1 1 1 1 1 2 5 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 1 1 1 1 1 1 1 2 4 2 4 10 4 8 7 5 3 2 1 1 2 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 1 1 1 1 2 1 1 1 2 1 1 1 5 1 1 1 2 3 4 2 5 1 1 1 1 9 2 1 0 1 3 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 2 2 8 8 4 2 0 2 6 3 100 9 0 2 4 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 t 1H J 18 | 82 82 dt 1H J 17 76 | 80 79 m 1H | 79 78 d 1H J 85 | 78 78 dd 1H J 15 82 | 76 76 ddd 1H J 14 71 80 | 76 75 ddd 1H J 16 70 84 | 49 49 d 2H J 60 | 30 29 t 1H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCCCOc1ccc(CO)cc1 | ir: 2 2 4 2 2 3 2 3 3 4 4 3 3 3 2 2 2 5 3 7 7 3 2 1 4 3 2 1 1 1 1 1 2 2 1 1 3 7 3 1 2 2 2 1 1 1 3 4 3 8 5 3 5 37 34 16 4 4 3 8 2 4 2 0 3 4 3 6 5 9 4 3 3 4 4 1 5 8 2 2 6 7 5 9 39 26 32 33 8 4 4 5 4 2 3 1 4 3 5 1 1 1 1 1 2 1 1 1 3 2 2 2 3 6 3 2 2 5 5 4 8 3 3 6 9 9 4 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 7 8 6 8 3 6 5 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 2 3 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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 4 3 6 3 3 3 4 1 3 3 4 8 8 4 15 31 38 5 4 4 3 7 7 100 29 6 1 1 1 2 1 0 1 1 1 0 1 1 1 1 2 4 2 2 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 72 dt 2H J 9 88 | 69 68 m 2H | 46 45 dt 2H J 9 57 | 41 40 t 2H J 61 | 26 26 t 2H J 62 | 25 25 t 1H J 57 | 22 21 p 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N(C(=O)c2c3ccccc3nc3occc23)S(=O)(=O)CCCC(=O)O)cc1 | ir: 8 10 13 8 3 3 8 3 4 5 7 4 4 5 4 3 9 13 13 13 22 38 39 14 21 13 34 2 2 2 1 2 2 3 1 4 4 10 10 7 6 9 10 39 20 21 3 3 2 6 3 4 4 3 5 13 4 2 1 5 2 7 8 10 3 5 7 5 2 14 2 6 3 21 3 7 8 2 12 10 7 3 8 3 4 7 100 7 9 4 1 1 6 5 5 2 1 5 3 1 2 3 4 10 9 7 11 4 12 5 9 3 4 3 2 5 3 2 8 9 17 5 3 3 8 4 2 2 1 3 15 16 17 4 7 7 8 12 4 9 17 5 5 19 16 25 5 5 22 36 23 8 9 3 2 10 12 2 7 2 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 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 1 1 1 0 1 1 1 1 1 3 5 4 3 1 2 2 2 2 4 7 6 21 24 57 81 22 8 24 6 5 4 6 83 4 24 2 2 2 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 83 82 dd 1H J 14 85 | 81 80 dd 1H J 15 72 | 78 77 m 3H | 76 76 m 2H | 73 73 d 1H J 33 | 70 69 m 2H | 38 38 s 2H | 31 30 t 2H J 98 | 25 25 dd 2H J 99 105 | 22 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)COC[C@@H]1OC(C)(C)O[C@@H]1C(O)C(C)O | ir: 3 6 8 6 9 12 16 6 5 7 0 6 29 8 33 14 28 8 4 5 13 21 19 8 18 10 13 4 14 15 7 3 3 3 1 1 2 3 1 2 1 1 1 3 3 2 2 3 4 5 3 3 3 4 3 2 4 12 4 3 3 5 6 5 24 6 4 4 9 6 6 14 12 11 25 6 4 20 6 8 9 8 4 3 6 5 89 38 21 8 6 7 13 20 88 13 4 17 10 17 15 34 21 9 2 3 2 3 6 3 2 2 4 2 1 2 2 3 12 5 7 4 8 3 2 9 16 28 16 13 5 5 3 1 2 2 1 1 1 1 1 3 6 9 24 10 4 2 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 2 1 2 1 1 1 2 2 1 1 2 3 2 2 2 3 3 3 1 4 3 3 22 8 12 38 22 7 2 1 4 2 1 5 37 67 79 100 1 4 3 0 0 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 42 42 dd 1H J 41 72 | 42 40 m 4H | 39 37 m 2H | 37 37 s 3H | 37 36 m 2H | 36 36 d 1H J 51 | 14 14 s 3H | 13 13 s 3H | 13 12 dd 3H J 15 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)c1ccc([C@H](CCO)NC(=O)c2ccc3c(c2)CN[C@H]3C(C)C)cc1 | ir: 3 6 12 2 1 2 6 3 1 9 27 6 1 3 6 4 13 7 9 2 2 3 4 2 2 4 3 4 6 10 4 2 6 5 6 3 4 11 4 11 19 65 40 22 8 6 5 4 5 9 9 16 8 5 4 5 10 7 2 7 9 25 6 3 29 13 3 7 4 4 5 2 2 2 6 2 2 3 2 3 3 2 19 18 32 3 3 5 7 26 36 11 64 12 7 9 5 4 5 19 15 5 6 18 40 21 12 12 31 41 3 5 5 3 2 4 5 9 13 16 21 5 10 6 7 5 4 6 3 5 8 3 3 2 1 2 2 1 2 3 3 23 8 4 2 83 7 34 8 3 1 10 4 2 1 4 2 1 1 3 2 1 1 4 2 0 1 3 1 0 1 3 1 0 1 3 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 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 3 2 0 1 3 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 1 3 2 2 2 4 3 4 2 2 6 2 4 9 7 12 11 9 11 83 9 7 6 2 2 5 2 14 4 3 2 1 2 3 2 3 3 3 10 100 10 4 3 12 15 6 3 2 2 3 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 80 80 dt 1H J 9 19 | 78 77 m 3H | 74 74 m 2H | 73 73 dd 1H J 7 90 | 70 70 d 1H J 80 | 49 49 ddd 1H J 59 68 81 | 41 40 ddd 1H J 8 34 146 | 40 39 m 1H | 40 39 dddd 1H J 8 17 33 145 | 37 37 dq 1H J 56 121 | 36 35 dq 1H J 56 121 | 34 33 q 2H J 92 | 31 31 m 2H | 22 21 ddt 1H J 55 64 146 | 21 19 hd 1H J 57 66 | 19 18 ddt 1H J 55 63 146 | 13 12 t 3H J 92 | 10 9 dd 3H J 15 66 | 9 9 dd 3H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)CC(c1ccc(-c2cn[nH]c2)cc1)c1ccc(F)c(F)c1 | ir: 1 1 2 1 4 4 6 5 6 6 4 5 4 4 3 2 2 2 4 5 2 2 5 9 9 5 3 6 13 7 2 3 1 6 9 3 2 5 10 3 1 3 2 2 3 17 45 12 4 4 1 2 6 19 31 8 9 2 1 1 1 1 1 1 1 2 2 1 8 5 3 3 2 1 4 1 2 2 15 3 1 1 1 1 1 4 2 1 5 10 21 3 8 3 2 2 22 2 2 2 2 2 1 1 1 1 1 1 1 2 2 5 10 35 11 2 2 4 5 6 2 2 8 7 5 3 4 4 3 7 2 7 5 2 1 1 1 1 1 1 1 12 11 22 8 45 100 42 15 12 8 3 3 5 2 2 3 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2 2 2 1 1 2 4 2 4 10 5 21 28 21 12 16 13 3 3 2 2 1 1 1 1 1 1 1 1 2 3 4 4 18 25 22 11 6 21 31 24 6 3 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 83 83 d 1H J 16 | 79 78 dd 1H J 16 35 | 76 75 m 2H | 75 74 m 2H | 73 71 m 3H | 62 61 q 1H J 49 | 46 45 m 1H | 29 29 dd 1H J 78 169 | 28 27 d 3H J 48 | 27 26 dd 1H J 78 169 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCC(C)c1ccccc1CBr | ir: 1 1 2 1 2 3 5 3 2 2 2 1 2 4 2 2 4 2 1 1 1 1 1 1 1 1 1 1 1 2 6 23 20 10 1 2 5 4 3 5 16 22 85 58 21 4 2 4 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 0 1 1 1 3 2 1 2 1 3 5 6 5 2 1 1 1 1 1 1 1 1 1 3 9 14 16 12 4 5 3 8 6 1 2 2 1 6 4 2 5 8 10 22 21 16 12 6 5 3 5 4 12 8 7 8 14 28 4 6 4 2 3 4 2 1 5 5 2 2 2 2 5 20 66 34 4 2 2 6 7 15 12 10 10 8 66 33 4 1 1 1 1 1 1 2 2 2 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 1 1 1 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 5 4 6 6 13 13 10 4 7 7 7 11 13 19 62 17 19 100 65 53 5 0 4 4 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 72 71 m 1H | 45 44 m 2H | 29 28 m 1H | 18 17 m 1H | 15 14 m 2H | 14 13 m 1H | 13 12 m 17H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccccc1C(=O)NN1CCOCC1 | ir: 3 2 0 0 2 1 4 4 5 6 8 11 5 6 2 5 3 7 8 14 15 31 11 4 9 12 11 4 5 3 1 1 4 2 9 8 2 3 2 2 3 10 100 12 6 24 3 2 3 2 2 1 2 14 3 3 2 0 0 2 9 2 1 3 1 1 1 1 2 1 2 2 7 5 3 3 2 6 13 4 2 1 1 1 2 4 2 9 11 3 1 2 1 3 3 11 17 3 1 1 0 1 3 3 0 0 0 0 0 0 2 4 1 1 1 1 0 1 1 1 0 0 0 1 0 2 1 0 1 2 2 0 1 0 3 3 7 2 2 0 0 1 2 5 4 22 13 4 5 18 6 16 8 4 27 12 5 68 28 6 1 14 30 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 0 1 1 1 1 7 2 12 14 12 4 1 1 1 0 0 1 0 0 0 0 0 1 1 2 7 35 17 3 2 4 10 54 11 5 3 5 1 29 87 14 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; 1HNMR: 97 96 s 1H | 77 77 dd 1H J 16 80 | 72 71 td 1H J 15 76 | 67 66 m 2H | 63 63 s 2H | 37 37 m 4H | 31 30 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2cccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)c2)cc1 | ir: 7 6 5 8 17 17 32 20 4 12 14 9 4 6 6 8 13 15 31 13 4 2 6 9 3 2 3 8 18 12 6 8 18 4 15 5 13 12 7 4 2 16 23 24 16 0 24 44 29 11 5 3 3 5 3 17 23 5 5 5 2 1 2 7 7 6 3 16 14 24 22 32 12 16 15 19 5 2 3 5 1 2 5 5 4 3 3 5 5 11 12 6 8 11 8 4 1 3 4 5 3 6 3 2 1 3 3 6 7 5 10 14 9 8 10 19 27 14 38 9 12 8 3 6 16 23 8 10 4 13 17 6 6 19 16 8 9 46 43 11 19 44 31 70 40 9 7 10 14 24 13 19 9 2 5 6 9 9 3 5 4 0 23 3 2 3 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 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 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 2 1 1 2 2 3 6 2 3 1 2 4 3 2 5 9 7 3 8 6 14 18 97 89 100 30 19 2 6 3 4 1 3 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 d 1H J 49 | 80 80 m 2H | 77 76 m 2H | 76 75 m 2H | 75 74 m 3H | 74 73 ddt 1H J 9 20 77 | 73 72 m 2H | 72 71 m 2H | 46 45 td 1H J 9 72 | 39 38 dd 1H J 75 168 | 39 39 s 3H | 37 36 dd 1H J 75 168 | 25 25 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. |
Cc1cc(S(=O)(=O)N2CCC3(CC2)CN(C2CC2)C(=O)CO3)sc1-c1ccc2cccnc2c1 | ir: 0 1 4 2 5 4 4 2 6 21 7 5 6 16 23 4 8 7 5 4 2 6 7 2 4 5 2 2 7 3 6 6 6 3 1 1 1 3 3 12 13 8 3 4 3 4 2 10 5 4 2 1 3 3 5 13 2 9 2 4 6 2 7 22 14 34 5 19 11 7 4 4 4 16 5 5 2 5 66 3 6 3 9 2 15 25 7 100 7 14 10 14 2 1 1 1 4 6 3 5 3 6 10 3 2 3 2 3 2 2 2 3 3 35 2 2 3 5 5 3 2 4 4 3 2 3 1 13 6 5 4 4 3 2 2 2 3 3 0 2 2 1 11 3 2 3 1 4 4 79 5 1 2 5 9 15 7 16 7 2 1 1 1 1 1 1 9 1 1 1 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 3 3 2 1 1 2 1 2 2 4 6 12 9 6 11 16 19 12 5 3 3 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 89 88 dd 1H J 16 42 | 82 82 d 1H J 24 | 82 81 dd 1H J 17 76 | 81 80 d 1H J 83 | 77 77 dd 1H J 21 82 | 75 74 dd 1H J 42 75 | 73 73 s 1H | 42 42 s 2H | 39 38 p 1H J 56 | 35 35 s 2H | 35 34 ddd 2H J 46 71 132 | 34 33 ddd 2H J 46 71 132 | 24 24 s 3H | 21 20 ddd 2H J 46 72 121 | 19 18 m 2H | 12 12 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN2C[C@H]3CCNC[C@H]3C2)cc1 | ir: 2 1 1 1 0 2 1 1 1 1 2 4 1 1 1 1 1 1 3 2 2 2 2 1 2 2 1 3 2 5 3 5 8 6 6 4 3 3 3 2 3 4 1 1 1 1 2 1 3 2 3 7 11 6 7 7 3 7 8 7 3 2 4 1 4 3 5 1 1 3 1 1 1 0 2 1 1 4 5 1 1 1 4 1 7 1 5 1 2 2 1 2 1 2 0 2 1 1 1 1 4 3 10 7 5 1 1 2 1 2 5 5 12 11 11 9 7 5 4 4 7 6 3 6 3 2 3 2 3 4 5 6 2 1 1 1 0 0 0 1 1 0 1 0 0 1 1 3 5 2 3 2 2 2 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 2 2 1 1 1 3 1 2 8 7 13 1 1 1 0 1 1 1 1 0 1 1 1 1 1 2 6 8 33 100 36 4 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 dt 2H J 9 86 | 68 68 m 2H | 38 38 s 2H | 37 36 m 2H | 30 29 m 2H | 29 28 m 3H | 28 27 ddd 1H J 40 53 124 | 27 27 tt 1H J 41 51 | 26 25 td 2H J 32 115 | 22 21 ddddd 2H J 14 31 62 103 118 | 19 18 ddt 1H J 34 49 134 | 17 16 dddd 1H J 34 50 62 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1=C(C(=O)OC)C2OC1c1cc3c(cc12)OCO3 | ir: 4 3 5 7 4 7 6 3 3 2 1 3 2 1 0 2 8 12 2 7 17 2 1 1 1 2 4 10 13 1 1 2 3 6 1 2 2 1 1 4 4 6 6 2 2 1 1 2 2 7 4 2 1 1 1 2 1 1 9 12 4 6 18 3 4 17 20 10 28 4 3 2 1 1 2 2 2 1 2 3 1 1 2 3 12 6 2 2 0 0 4 32 32 3 0 1 3 4 6 2 2 2 3 15 3 2 2 4 10 4 4 1 1 2 9 7 0 3 4 6 3 3 3 28 17 1 2 1 2 1 1 1 2 2 2 1 1 1 4 2 1 2 2 0 1 34 100 8 2 1 3 5 3 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 7 7 2 4 1 11 33 4 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 s 2H | 59 59 m 2H | 56 56 s 2H | 37 37 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(C(C)(C)O)nc(CC)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | ir: 1 18 8 11 8 4 4 2 0 3 3 1 0 7 7 4 2 9 3 1 0 2 2 1 2 3 2 4 2 6 4 1 2 1 1 2 6 8 8 11 6 13 30 46 8 2 2 5 2 4 2 2 2 4 4 2 16 46 5 2 4 3 9 7 4 4 3 1 2 4 4 5 5 3 3 6 5 7 6 5 3 3 2 5 4 3 8 14 26 23 8 5 21 4 2 2 2 3 24 10 5 1 2 5 5 8 10 1 3 2 3 6 8 15 17 8 10 11 51 7 4 7 14 15 12 14 19 9 48 19 6 7 6 8 2 7 20 62 6 2 3 3 18 66 62 13 13 16 10 7 21 5 6 3 2 1 2 7 1 1 0 0 0 1 0 1 3 1 0 1 0 1 1 0 0 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 0 0 1 1 0 1 1 1 1 1 2 2 3 3 5 8 5 4 4 3 3 10 8 3 5 7 20 12 10 95 31 47 100 49 32 14 10 6 5 7 67 6 2 1 1 1 1 1 1 1 2 2 2 2 4 3 21 30 13 81 19 3 5 1 4 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 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; 1HNMR: 79 78 dd 1H J 13 83 | 76 74 m 3H | 72 71 m 2H | 68 68 dq 2H J 9 69 | 55 54 d 2H J 9 | 49 49 s 1H | 43 43 q 2H J 64 | 28 27 q 2H J 71 | 17 16 s 5H | 14 13 t 3H J 64 | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CCl | ir: 6 9 7 4 3 4 6 5 4 4 4 3 6 3 16 4 6 5 4 5 5 10 7 5 3 3 3 5 4 10 8 5 5 2 8 18 20 21 9 3 3 5 12 38 14 10 4 3 9 13 4 14 5 5 18 9 9 7 4 0 3 4 2 0 3 4 8 13 24 7 3 3 4 4 3 2 4 4 2 2 4 5 2 3 13 9 11 14 44 23 4 8 9 11 3 6 7 7 9 61 21 6 5 4 4 9 27 10 6 4 4 10 13 6 3 7 7 6 5 13 5 6 4 7 7 12 15 16 14 7 5 4 3 2 2 3 3 5 5 18 15 7 18 7 23 31 9 3 6 13 3 4 6 7 5 7 3 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 3 3 1 2 4 3 2 2 3 3 2 3 4 5 2 4 9 5 4 5 9 6 15 17 12 9 32 13 8 9 2 4 9 8 100 12 2 3 3 3 3 3 2 4 5 3 3 6 6 34 18 56 10 3 4 4 3 3 2 3 3 2 2 2 2 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 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; 1HNMR: 77 76 ddq 1H J 25 47 116 | 76 75 dd 1H J 21 117 | 75 74 dd 1H J 21 121 | 72 72 d 1H J 97 | 51 51 s 2H | 39 38 m 2H | 30 29 d 1H J 59 | 21 20 dt 1H J 50 143 | 20 19 m 1H | 18 14 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1C[C@H]2CN(c3cncc(Cl)n3)C[C@H]21 | ir: 11 4 5 5 5 4 4 7 6 18 61 33 8 18 25 19 7 25 10 14 14 5 5 4 4 4 4 5 8 5 6 10 6 6 5 5 15 5 7 5 4 5 4 4 5 11 7 6 4 4 4 7 10 10 6 4 6 5 5 5 5 4 6 14 10 9 19 8 6 6 5 4 4 4 4 5 4 5 6 22 6 6 5 4 5 8 6 7 5 5 8 21 17 7 4 5 7 8 15 17 5 6 6 10 6 5 5 8 6 7 12 34 13 10 7 7 4 13 21 22 8 23 16 8 12 7 12 10 5 33 19 8 7 4 6 5 5 7 6 5 3 10 12 97 18 0 3 14 100 35 5 6 5 3 4 5 4 3 6 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 6 5 5 4 5 8 5 6 8 20 11 17 18 12 6 6 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 79 79 d 1H J 16 | 78 77 d 1H J 16 | 43 43 dt 1H J 18 124 | 42 41 ddd 1H J 17 23 126 | 41 41 ddtd 1H J 10 19 38 48 | 40 39 dd 1H J 39 121 | 39 39 m 2H | 37 36 ddd 1H J 9 42 103 | 24 23 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(OC2CCNCC2)cc1Cl | ir: 0 5 5 5 3 4 8 10 15 15 8 5 3 7 13 7 20 16 20 11 10 18 15 19 29 15 15 6 12 10 27 15 20 22 11 3 13 17 12 7 8 7 9 13 9 11 12 13 3 9 8 2 32 66 50 100 34 9 5 5 4 6 4 6 5 10 19 22 20 6 6 3 6 10 9 17 22 10 4 3 4 5 2 2 5 3 3 3 6 4 6 4 6 7 3 11 16 10 2 3 4 3 1 2 6 4 4 4 8 7 11 10 25 24 48 23 95 33 22 20 8 8 7 14 11 17 11 36 73 25 19 8 7 5 6 3 4 3 5 14 20 2 2 3 3 2 3 9 17 7 4 11 8 8 8 6 3 2 2 4 9 15 8 5 3 0 2 4 2 0 2 4 2 0 2 4 2 0 3 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 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 2 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 1 4 3 1 4 4 5 3 10 9 6 6 4 9 4 10 20 34 34 46 51 20 10 4 5 6 3 3 3 3 2 3 5 8 4 4 11 29 59 55 62 11 7 6 3 4 2 2 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 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 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 72 71 dd 1H J 84 102 | 70 69 dd 1H J 22 33 | 68 68 ddd 1H J 21 36 82 | 45 44 m 2H | 32 31 dddd 2H J 29 40 55 134 | 30 29 dddd 2H J 29 38 57 134 | 21 20 m 2H | 19 18 dddd 2H J 29 49 57 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(O)(C#Cc1cc(C(O)CCNC(=O)C(F)(F)F)ccc1OC)CCC | ir: 2 2 6 1 2 2 5 2 1 2 2 1 1 2 2 1 1 1 2 2 2 2 2 4 3 1 1 1 2 1 1 1 3 3 2 4 10 12 18 12 10 7 8 3 3 2 2 1 1 2 2 1 1 3 5 3 1 3 2 1 2 2 4 3 6 5 1 2 3 2 4 6 2 2 3 7 14 3 3 5 3 1 1 2 3 5 9 17 38 24 6 3 4 5 4 5 1 4 13 8 4 3 0 1 1 1 1 2 1 2 3 8 10 7 2 3 4 7 7 10 3 3 5 2 1 2 2 3 2 1 1 1 2 1 1 2 1 1 2 1 2 2 5 6 6 3 27 100 13 9 4 2 1 2 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 2 2 2 2 2 2 1 2 2 2 2 5 4 4 3 19 5 2 1 1 1 1 3 38 38 5 1 0 1 2 5 7 4 3 2 1 2 5 13 34 21 13 13 7 7 2 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 74 73 dd 1H J 7 21 | 73 72 m 1H | 70 69 m 2H | 49 48 tdd 1H J 9 51 63 | 39 38 s 2H | 35 34 m 1H | 33 32 m 1H | 32 32 d 1H J 51 | 23 23 s 1H | 22 21 ddt 1H J 49 64 146 | 20 18 m 3H | 16 15 ddt 4H J 64 126 280 | 15 14 dh 2H J 64 127 | 10 10 t 6H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1 | ir: 1 1 3 2 0 1 2 3 1 3 2 1 1 2 5 2 2 2 3 6 1 1 2 3 6 1 1 0 1 3 7 6 2 3 3 2 1 5 6 26 50 8 8 14 12 14 5 13 27 15 8 15 4 4 2 1 3 1 4 6 2 3 2 1 1 1 1 5 6 2 2 1 6 4 5 2 5 3 38 17 22 8 6 21 24 1 8 4 2 5 9 2 3 3 4 2 2 5 22 1 0 0 1 1 1 0 1 1 1 1 3 26 40 11 20 4 11 3 4 2 1 4 3 8 5 4 11 4 1 2 1 5 4 2 2 2 1 1 2 3 4 4 10 18 3 31 2 2 1 2 15 7 24 10 6 26 11 2 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 2 0 1 1 2 1 1 1 1 1 1 2 1 4 4 3 9 10 29 9 14 2 4 4 3 100 6 1 2 2 0 1 1 2 2 2 15 14 5 2 1 1 1 0 1 1 0 0 1 1 3 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; 1HNMR: 77 77 ddd 1H J 11 22 93 | 75 75 t 1H J 21 | 74 73 dd 1H J 83 94 | 72 72 t 1H J 9 | 70 70 s 1H | 69 68 ddd 1H J 13 22 84 | 42 41 m 1H | 41 41 dd 2H J 9 40 | 39 38 m 4H | 37 36 m 4H | 25 24 d 3H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC=O)c2cc1C | ir: 7 4 0 4 9 16 3 4 5 3 1 4 11 5 4 7 15 7 4 9 5 3 3 5 6 5 9 14 5 2 4 5 4 2 2 4 4 3 7 5 4 2 4 12 8 2 3 5 3 2 3 5 4 8 5 31 100 6 6 10 3 1 5 11 8 11 7 12 15 7 15 11 5 2 5 6 2 1 4 5 2 4 5 4 2 2 5 7 7 7 7 4 2 3 7 4 3 7 12 7 3 4 7 19 12 4 6 7 9 8 9 6 5 5 6 5 3 4 9 6 2 5 11 23 3 4 6 9 6 4 5 4 4 6 4 4 7 4 5 5 3 4 5 5 7 7 5 13 8 12 8 6 4 21 55 13 9 10 5 0 3 6 46 75 4 5 4 1 3 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 3 6 3 2 3 6 4 2 4 5 3 1 5 16 9 4 8 36 18 6 5 5 3 2 4 4 3 2 3 4 2 2 3 4 2 2 4 4 4 3 8 52 30 9 10 11 5 2 4 3 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 1 3 4 3 1 3 4 3 1; 1HNMR: 99 98 t 1H J 38 | 95 94 s 1H | 77 76 d 2H J 16 | 47 46 d 2H J 38 | 24 24 s 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)n1cc(-c2cc(O)c3c(Br)cnn3c2)cn1 | ir: 35 11 4 2 1 1 1 1 1 1 2 13 24 21 5 3 1 4 3 1 0 2 2 0 1 2 2 1 1 2 2 2 2 2 2 0 1 1 1 1 1 1 1 2 1 2 1 3 3 2 1 1 1 1 1 1 1 2 2 5 6 11 11 2 22 6 3 2 2 2 2 1 5 6 10 2 1 2 6 2 3 2 1 6 16 3 5 24 35 31 1 1 1 2 1 2 7 11 2 0 1 2 7 4 5 1 0 1 2 2 5 9 4 2 1 2 2 1 1 5 6 5 5 5 3 2 4 5 3 5 4 2 2 1 1 1 1 1 1 1 2 2 1 1 1 0 0 1 2 2 9 8 10 2 1 1 1 13 2 3 3 1 1 2 2 2 3 5 2 1 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 0 1 1 0 1 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 1 0 1 1 0 0 1 1 1 2 2 2 1 1 1 1 0 1 1 1 1 0 1 2 1 1 1 2 1 1 1 1 0 1 1 1 1 2 1 3 6 8 7 2 2 2 3 8 12 16 6 4 46 100 29 2 2 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 0 1 1 1 0 0 1 1 0 1 1 1 1 1 2 3 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 86 86 d 1H J 13 | 81 81 s 1H | 79 78 s 1H | 77 77 s 1H | 72 72 d 1H J 13 | 17 17 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(Cl)cc(C(C)=O)cc1C(C)(C)C | ir: 4 4 2 4 3 3 4 3 3 2 5 3 7 4 3 3 2 11 25 64 9 4 4 6 4 3 4 8 15 56 31 15 10 5 5 4 4 2 7 90 33 4 2 4 5 1 2 4 3 0 2 4 4 1 3 6 3 0 3 9 11 10 14 42 32 52 85 82 36 11 8 5 5 7 6 5 6 3 3 3 2 2 2 3 2 3 2 3 3 4 3 3 2 2 4 3 3 4 3 7 6 3 3 6 5 13 13 9 7 14 24 7 5 6 10 6 10 18 14 15 8 8 19 25 53 49 32 41 42 25 19 14 25 19 10 5 4 14 28 52 66 28 31 37 34 28 24 27 9 4 2 3 3 2 2 3 3 3 3 3 2 2 2 2 3 7 9 2 4 6 3 2 3 3 2 3 3 4 3 2 2 3 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 3 2 3 3 5 6 5 13 5 5 3 3 4 3 6 7 9 11 27 40 32 74 55 100 89 28 16 7 5 3 4 3 3 2 3 2 2 2 2 3 2 2 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 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2; 1HNMR: 79 79 d 1H J 22 | 78 77 d 1H J 22 | 38 38 s 3H | 26 26 s 3H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 | ir: 3 3 3 3 2 9 5 5 4 3 4 6 7 5 15 6 4 6 9 8 16 78 32 28 13 6 5 11 26 19 7 5 4 3 3 4 4 3 5 4 6 2 3 4 4 3 6 5 5 3 3 4 3 3 3 4 3 2 3 3 3 2 3 3 5 8 3 5 6 5 5 5 3 4 7 9 4 5 8 41 12 5 4 3 4 4 7 16 5 4 7 3 4 3 4 6 10 4 4 4 7 10 5 4 6 5 17 3 3 6 4 4 3 3 4 3 2 3 5 4 8 4 3 3 12 4 4 3 3 3 4 5 4 6 6 10 6 4 3 4 10 6 11 77 14 14 6 4 8 4 10 25 5 4 7 6 14 8 3 8 100 20 4 0 2 4 3 1 2 4 3 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 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 3 3 3 2 3 3 4 3 3 3 5 3 4 3 3 3 4 5 8 6 7 7 7 5 3 4 4 3 4 4 23 65 17 5 6 6 4 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2; 1HNMR: 79 79 d 1H J 22 | 72 72 dt 1H J 9 20 | 46 45 tt 1H J 66 79 | 33 32 ddd 1H J 7 66 136 | 30 29 m 2H | 28 27 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1I | ir: 5 5 5 7 15 7 8 6 6 6 6 6 7 8 8 6 9 7 8 6 9 15 8 7 17 20 10 11 8 7 5 7 6 12 8 100 8 10 11 7 11 8 6 4 5 5 5 4 6 6 5 5 6 10 20 23 15 7 25 13 8 5 5 5 7 9 7 11 11 14 11 5 11 11 7 6 5 5 5 5 8 5 6 5 6 10 5 6 6 7 6 8 8 8 11 17 16 11 9 7 5 6 7 10 19 17 7 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 5 5 6 5 5 5 6 5 4 4 4 4 4 5 16 6 5 6 6 10 15 8 6 5 7 11 44 39 70 0 4 11 8 14 98 4 7 6 16 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 5 5 5 5 5 5 6 4 5 5 5 5 6 7 13 12 16 13 17 10 9 7 7 5 5 5 5 4 4 5 4 5 5 6 4 4 5 5 4 7 13 18 9 91 36 10 6 8 4 4 5 5 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 4 4 4 4 4 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: 92 91 s 1H | 80 80 d 1H J 8 | 74 73 m 2H | 70 70 s 1H | 69 69 m 2H | 39 38 m 4H | 32 32 m 4H | 25 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCC(C(=O)Nc1ccn2nccc2c1)n1cc(Cl)c(-c2cc(Cl)ccc2C#N)cc1=O | ir: 0 1 0 2 2 1 2 3 2 3 2 5 1 2 3 0 0 1 1 2 1 1 1 2 1 4 2 2 3 5 7 3 1 2 1 2 1 1 1 2 13 2 4 1 1 2 1 0 2 4 4 3 2 3 3 59 11 2 18 10 11 4 3 3 5 5 13 18 7 6 6 3 11 4 9 14 2 1 2 6 20 2 12 16 7 3 5 1 2 3 5 4 3 1 2 5 3 8 4 2 2 1 0 1 1 2 12 4 3 1 1 0 1 1 2 1 3 1 1 1 5 1 4 1 1 1 2 11 5 4 1 1 1 1 1 1 10 8 9 7 5 1 2 37 5 3 2 3 16 21 8 4 67 21 4 26 20 7 1 5 1 1 1 1 18 8 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 9 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 2 4 2 2 34 41 100 44 8 3 4 3 2 5 1 1 2 1 1 1 1 1 1 1 1 2 3 1 5 3 8 11 9 4 3 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 96 s 1H | 87 86 d 1H J 70 | 82 82 m 2H | 78 77 d 2H J 26 | 77 76 d 1H J 85 | 74 74 dd 1H J 25 85 | 73 72 dd 1H J 14 70 | 69 68 d 1H J 36 | 67 66 s 1H | 48 47 td 1H J 18 75 | 37 36 dt 1H J 60 111 | 36 35 dt 1H J 60 112 | 33 32 s 2H | 22 21 ddt 1H J 60 75 135 | 20 19 ddt 1H J 60 75 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2nc(-c3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cnc3N)[nH]c2c1 | ir: 1 1 1 4 2 1 1 2 2 3 7 5 5 4 6 13 20 7 14 8 5 3 4 3 4 5 2 6 25 14 4 11 3 6 4 2 6 3 5 4 1 2 6 4 3 12 3 3 2 2 3 3 5 41 30 28 10 6 12 3 2 4 2 3 2 2 4 9 3 4 2 2 3 1 0 1 1 1 1 1 4 12 3 1 1 1 3 3 2 1 5 1 1 1 3 0 1 4 4 3 1 4 1 7 3 2 1 7 6 23 14 3 7 8 12 21 10 12 12 12 36 17 5 6 11 12 2 2 11 9 6 2 2 2 3 5 2 6 0 1 1 2 2 3 4 10 8 4 31 20 2 13 4 6 17 23 20 0 25 5 2 1 1 0 2 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 1 0 1 0 1 1 1 1 1 1 1 2 1 1 1 3 8 15 24 21 3 3 1 1 1 0 0 1 1 0 0 1 2 1 0 1 22 3 12 5 2 1 2 2 9 12 4 9 6 100 4 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 81 81 m 2H | 79 79 m 2H | 74 74 dd 1H J 9 76 | 74 73 m 2H | 72 72 s 2H | 37 36 m 4H | 30 30 m 4H | 24 24 s 3H | 23 22 p 1H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)N1SC2C3C=CC(C3)C2(Br)C1=O | ir: 4 2 1 1 2 1 2 1 2 3 1 6 1 1 1 1 1 3 2 1 1 4 3 10 40 38 4 7 16 51 3 6 9 87 6 2 4 3 2 3 2 1 4 2 1 0 1 2 1 1 2 8 2 0 2 6 6 1 2 5 1 9 6 2 2 1 2 13 3 6 2 2 1 5 5 7 3 10 11 3 1 2 2 2 1 1 1 1 1 2 4 8 1 2 2 6 29 7 15 16 1 1 2 2 1 2 10 4 1 1 3 7 6 2 3 3 4 13 23 10 14 7 6 4 2 5 6 12 4 18 39 25 7 3 2 2 7 22 17 5 2 1 2 2 3 2 2 100 11 7 22 24 2 3 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 8 3 1 1 3 17 2 6 18 16 14 14 13 26 49 45 36 6 5 2 6 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 62 62 dddt 1H J 9 18 50 68 | 62 61 ddtd 1H J 8 17 45 79 | 43 43 dd 1H J 18 35 | 35 34 m 2H | 24 23 dddt 1H J 9 35 52 123 | 19 18 dddt 1H J 9 34 50 121 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(-c2nn(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(=O)c3ccccc23)cc1 | ir: 3 2 4 2 1 3 3 2 1 2 4 5 3 3 5 8 13 4 2 2 2 4 4 6 5 15 54 27 5 25 31 5 3 13 10 18 3 3 3 4 5 7 31 23 5 4 6 2 4 2 9 3 4 11 12 51 8 4 4 1 3 6 6 2 3 7 2 2 1 3 2 1 3 3 4 1 2 2 1 1 1 1 5 6 0 5 3 3 3 2 3 6 5 4 1 4 2 2 3 3 2 3 1 2 2 2 5 7 8 11 5 15 6 5 10 7 8 6 2 12 12 20 18 12 12 11 7 7 13 65 32 12 4 2 6 20 4 1 2 5 38 9 3 4 3 14 23 9 10 13 92 55 18 9 3 4 2 5 13 4 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 6 4 4 3 5 4 6 8 8 11 19 36 100 11 32 6 5 3 4 2 4 3 3 2 0 2 2 1 0 1 2 1 1 20 18 9 19 53 7 4 2 3 3 2 3 2 2 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 82 dd 1H J 17 83 | 78 78 m 2H | 77 76 m 3H | 74 73 m 2H | 30 29 tt 1H J 63 74 | 25 24 s 2H | 21 20 dqd 3H J 50 58 107 | 18 17 dt 3H J 57 130 | 16 15 m 9H | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(F)cc1-c1ccc2cc(Nc3cccc(=O)[nH]3)ncc2c1 | ir: 0 14 15 5 4 3 3 1 2 6 19 12 4 3 3 6 0 3 3 2 1 3 3 10 6 4 3 5 5 10 13 7 6 3 3 3 1 3 2 3 2 3 7 6 8 4 3 1 2 1 4 9 39 33 26 6 4 4 2 2 2 5 13 2 5 7 9 25 21 12 3 1 2 7 2 0 2 2 2 5 5 6 1 1 2 2 3 1 4 5 7 2 4 15 8 5 6 5 3 2 4 9 30 47 12 2 1 1 2 2 1 1 2 1 0 2 4 3 2 2 5 3 1 2 3 2 1 2 2 2 1 2 2 1 1 2 3 5 20 13 13 5 3 11 4 0 7 34 27 5 4 30 30 3 1 4 6 2 4 26 24 2 23 34 4 5 4 3 4 9 2 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 0 1 2 1 1 1 2 2 1 4 3 19 33 32 27 23 9 4 3 2 1 1 2 2 1 2 3 2 1 2 2 5 4 12 16 18 33 78 100 16 7 4 4 2 2 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2; 1HNMR: 94 94 s 1H | 87 87 d 1H J 16 | 85 84 s 1H | 84 84 t 1H J 19 | 83 83 dd 1H J 23 93 | 80 80 dd 1H J 21 91 | 79 79 d 1H J 22 | 74 73 dd 1H J 77 95 | 73 72 ddq 1H J 10 46 87 | 71 71 dd 1H J 26 121 | 70 69 ddd 1H J 27 88 103 | 67 67 dd 1H J 15 95 | 64 63 dd 1H J 14 78 | 25 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccnc(NC4CCCCC4)c3)nc12 | ir: 12 11 3 4 3 3 2 3 8 5 3 4 4 6 9 4 5 3 5 3 3 3 3 3 3 3 4 5 4 4 7 10 7 4 4 3 3 2 3 3 3 3 4 5 13 19 3 3 7 18 7 3 4 7 12 6 4 4 3 3 3 3 3 3 9 9 10 6 3 3 3 3 6 8 5 3 4 3 3 4 4 3 2 3 3 3 3 5 3 3 5 3 3 3 3 4 3 7 4 4 4 3 2 2 3 3 3 3 4 4 6 6 4 4 3 3 3 3 2 3 3 3 3 4 4 4 3 3 3 3 6 7 5 3 4 3 3 4 5 5 3 2 3 5 4 0 27 17 100 11 7 6 2 3 4 2 2 3 3 2 3 3 3 14 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 3 4 4 3 3 3 3 4 4 8 4 5 11 10 5 3 3 3 3 2 3 3 3 3 3 2 3 3 3 3 3 3 4 3 5 8 27 24 8 4 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 83 82 d 1H J 47 | 78 77 dd 1H J 22 48 | 71 70 m 2H | 69 68 d 1H J 92 | 60 59 d 1H J 73 | 40 39 s 2H | 38 37 m 4H | 34 34 m 1H | 34 33 m 4H | 19 18 m 2H | 17 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1CCN(c2c(Br)cncc2Br)C1 | ir: 0 0 1 0 0 0 1 1 0 0 0 0 1 1 5 2 0 1 5 11 1 0 1 2 3 7 2 0 0 1 1 0 0 1 1 0 1 1 1 2 5 1 1 0 0 1 1 0 0 1 0 0 0 3 0 0 1 1 6 2 2 1 2 1 4 1 0 0 2 1 0 0 1 4 2 13 2 1 0 0 1 1 0 0 1 1 0 2 1 4 3 10 3 1 0 1 1 1 0 1 1 4 10 10 2 5 9 1 0 1 1 2 14 1 1 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 13 1 9 0 0 0 0 1 0 0 0 1 5 3 0 1 100 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 2 1 3 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2H | 40 39 ddd 1H J 8 25 102 | 38 37 ddd 1H J 8 27 102 | 36 35 ddd 1H J 37 55 112 | 35 34 ddd 1H J 37 55 112 | 33 33 tt 1H J 27 35 | 22 21 ddt 1H J 36 55 117 | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2cccc(N)c2o1 | ir: 18 16 22 13 14 12 48 29 12 9 9 5 8 12 16 6 3 5 7 4 11 6 6 4 4 6 5 4 3 5 5 3 5 6 5 7 9 11 14 5 4 5 5 3 4 6 5 3 69 27 8 7 5 6 5 5 4 5 4 4 4 5 8 21 7 5 5 4 5 9 8 14 7 4 4 4 4 4 5 4 4 9 38 20 22 6 3 3 5 5 3 3 5 5 3 4 5 5 3 4 5 4 3 4 5 6 7 10 7 6 6 6 17 4 2 4 5 5 7 11 15 5 3 6 18 12 16 12 6 4 5 4 4 4 5 0 11 10 5 9 6 4 9 5 5 3 4 7 36 19 8 9 24 34 29 13 4 4 49 100 58 53 9 13 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 4 3 5 5 3 3 4 4 3 3 5 4 3 3 4 5 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 4 4 4 4 3 4 4 4 3 4 5 7 5 4 5 4 8 6 6 6 6 6 5 5 5 5 11 24 46 26 12 16 6 6 7 4 4 4 4 4 4 4 4 4 4 5 81 52 4 5 5 5 4 3 3 7 10 5 83 62 9 11 6 1 3 7 5 1 3 6 4 2 3 6 4 2 4 6 4 2 4 6 4 2 4 5 4 2 4 5 4 2 4 6 4 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5; 1HNMR: 75 74 dd 1H J 11 92 | 73 72 t 1H J 94 | 69 69 dd 1H J 11 97 | 55 55 s 2H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(OC(F)F)c2oc3cc[n+]([O-])cc3c12 | ir: 1 1 0 2 5 4 2 3 3 3 5 5 8 5 1 1 2 1 1 4 6 3 1 3 8 3 1 4 4 4 5 26 84 100 17 7 5 1 2 2 6 2 4 6 11 8 4 1 1 4 6 13 35 52 5 0 2 5 2 4 29 22 13 2 3 3 3 1 4 7 9 3 3 3 8 11 17 21 8 2 3 1 1 1 1 2 17 10 5 6 1 1 1 3 5 1 1 0 0 0 1 0 1 5 4 8 1 1 2 5 2 1 1 1 1 2 2 7 3 1 1 1 1 1 0 3 5 7 3 2 19 23 1 0 0 1 1 4 4 15 6 2 1 7 16 8 4 20 27 2 6 29 22 2 3 7 2 2 1 0 2 7 3 1 8 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 2 2 4 5 3 15 30 27 45 54 24 11 9 4 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 95 d 1H J 10 | 67 66 s 0H | 44 44 s 1H | 44 43 d 1H J 70 | 29 29 d 1H J 70 | 27 26 dd 1H J 8 65 | 23 23 d 1H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(Cc1ccc(OC)cc1)c1nc(S(C)(=O)=O)nn2c(C#N)cnc12 | ir: 11 3 4 2 8 3 0 9 6 6 30 14 14 5 4 3 6 7 8 8 5 3 3 4 8 15 56 24 13 13 6 5 4 2 4 5 3 5 5 8 4 4 2 3 2 2 5 9 8 6 3 4 6 19 10 26 19 22 7 5 7 3 6 9 5 4 10 23 9 13 4 8 14 3 3 3 3 1 3 4 3 3 4 19 10 100 29 39 6 6 3 2 2 7 5 5 6 4 13 7 5 4 15 16 14 10 3 9 1 2 4 2 3 7 4 3 2 6 12 13 22 17 11 4 3 9 6 3 8 13 9 12 22 12 12 3 1 3 3 1 2 3 4 2 1 5 5 11 48 25 32 27 18 6 4 11 8 3 2 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 19 3 3 1 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 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 3 2 2 2 2 1 2 3 4 7 4 4 3 1 2 4 2 2 2 3 4 3 12 55 19 11 23 38 11 14 12 22 5 3 3 4 2 2 2 3 2 1 2 3 2 1 2 2 2 1 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 3 2 1 2 3 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 84 84 s 1H | 72 72 dp 2H J 10 83 | 69 68 m 2H | 48 48 d 2H J 9 | 39 38 s 3H | 38 37 m 5H | 13 13 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(OCC(=O)OC)ccc(C(C)=O)c1OCCCBr | ir: 4 4 2 5 6 5 7 8 4 3 4 5 11 7 5 9 4 10 5 7 7 8 8 16 21 4 8 8 6 9 6 7 4 3 3 4 4 3 5 0 3 10 7 6 2 3 2 2 2 4 3 2 4 15 11 36 6 5 2 6 2 3 4 7 24 11 11 15 6 20 16 9 5 8 6 8 16 5 3 3 5 5 2 2 2 1 1 1 2 2 2 4 13 6 3 4 4 7 10 16 7 23 12 7 7 2 6 4 6 8 9 10 10 8 9 5 5 11 17 17 20 11 8 34 25 25 7 25 6 6 21 5 7 8 23 8 4 1 9 30 43 4 7 15 45 33 7 7 9 3 2 3 2 24 3 2 2 2 2 1 20 2 1 1 1 1 1 1 1 0 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 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 5 6 4 6 9 6 10 9 5 4 5 7 0 7 21 44 20 11 100 40 7 5 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 d 1H J 86 | 67 67 d 1H J 86 | 47 47 s 2H | 42 41 t 2H J 54 | 38 37 s 2H | 36 36 t 2H J 50 | 29 28 t 2H J 66 | 26 26 s 2H | 25 24 p 2H J 52 | 17 16 dtd 2H J 65 74 140 | 11 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cncc(N)c2[N+](=O)[O-])s1 | ir: 31 28 9 8 16 67 40 22 12 8 6 7 4 10 12 6 11 15 7 3 3 44 43 18 5 6 1 4 5 3 1 2 3 4 5 3 1 3 4 1 5 4 11 5 4 3 2 2 3 2 5 5 5 2 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 2 7 4 2 2 4 3 5 1 1 2 2 16 13 2 3 9 5 1 2 2 6 31 2 0 1 1 1 1 1 1 1 1 2 1 2 11 2 2 2 1 2 8 22 4 1 2 4 4 4 6 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 2 5 2 1 18 6 3 14 15 2 1 2 6 2 1 1 6 45 25 8 9 12 6 18 8 43 60 8 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 1 1 1 0 1 2 1 0 0 1 1 0 0 1 2 1 1 2 1 1 1 1 1 0 1 2 2 3 6 23 17 4 2 2 1 2 2 2 1 1 1 1 1 0 1 1 1 0 2 36 92 8 1 1 1 1 0 1 3 6 18 100 90 11 2 3 1 1 1 1 1 0 1 1 1 1 0 0 0 0 0 1 1 1 0 1 0 0 0 1 1 1 1 1 2 2 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 d 1H J 16 | 85 85 d 1H J 16 | 74 74 d 1H J 66 | 69 69 m 1H | 60 60 s 2H | 24 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O | ir: 2 1 2 2 3 2 2 2 3 2 2 5 4 4 11 15 6 8 7 13 17 53 100 25 12 10 3 3 3 2 17 10 19 7 2 1 3 3 4 5 8 16 11 2 2 2 2 2 1 4 1 2 4 4 6 7 3 2 2 2 2 2 5 2 3 3 3 5 8 4 2 2 3 3 3 4 7 16 9 11 13 5 5 3 2 2 5 5 7 2 3 1 2 1 1 3 2 2 1 2 1 2 6 4 3 4 2 2 2 3 4 3 4 6 2 5 5 9 5 7 4 9 9 10 2 4 4 1 2 2 2 2 6 9 3 22 3 2 3 1 3 2 6 19 22 21 8 3 3 2 5 3 2 1 1 2 5 1 1 2 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 2 3 2 3 2 2 3 11 7 4 16 36 28 16 40 6 5 2 4 6 47 35 4 1 2 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 92 91 s 1H | 80 79 m 2H | 76 75 d 1H J 57 | 75 74 m 3H | 74 73 d 1H J 57 | 71 70 dq 1H J 7 84 | 68 68 d 1H J 84 | 44 43 t 2H J 56 | 41 40 tq 1H J 16 70 | 34 34 d 3H J 14 | 33 32 ddd 1H J 7 71 154 | 30 30 m 3H | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)[C@@H]1CC[C@@H](n2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1 | ir: 26 12 5 6 5 3 6 4 1 5 6 2 2 3 2 4 13 10 4 6 0 2 4 2 11 8 24 56 26 8 10 12 15 18 19 34 24 7 3 5 3 3 2 2 3 5 7 4 5 8 5 19 17 18 16 17 6 4 3 3 4 3 7 7 19 22 23 14 13 4 6 3 6 3 3 2 1 2 2 2 1 1 2 3 9 1 9 12 7 3 13 3 9 6 19 15 15 7 7 6 1 2 4 4 6 6 10 28 19 75 13 17 33 17 14 7 13 8 5 16 17 22 12 26 17 23 9 5 4 6 9 39 9 6 10 14 27 23 17 7 7 17 20 3 7 21 55 36 10 4 7 8 17 46 21 28 36 12 5 4 2 2 4 33 4 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 4 1 3 5 4 3 8 4 4 4 6 9 12 14 32 29 47 51 22 52 26 41 26 13 7 5 3 1 3 3 2 1 2 2 2 2 2 4 3 3 12 9 9 100 81 31 7 6 2 0 1 1 0 1 2 1 1 3 4 1 0 3 2 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 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 93 92 d 1H J 71 | 81 80 dd 1H J 49 82 | 79 78 s 1H | 76 75 m 2H | 72 71 dd 1H J 22 121 | 71 70 ddd 1H J 22 82 102 | 44 44 tt 1H J 22 48 | 29 29 s 5H | 25 24 tt 1H J 35 62 | 21 20 dddd 2H J 22 61 89 143 | 20 19 m 2H | 19 18 dddd 2H J 49 64 90 141 | 17 16 ddt 2H J 62 89 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1 | ir: 10 18 6 6 12 26 9 12 7 13 9 7 8 5 9 17 4 4 3 3 3 6 7 5 3 2 2 3 3 6 6 3 3 3 4 4 3 3 4 4 6 18 33 20 4 4 3 4 3 2 3 5 4 8 34 3 4 6 4 3 4 6 6 2 7 15 8 10 9 4 3 5 5 8 6 11 4 6 5 13 24 6 7 5 7 17 6 6 45 4 14 13 3 4 5 4 5 7 15 14 6 4 5 6 3 3 3 3 3 3 4 8 12 6 7 8 5 5 10 10 21 12 17 10 5 9 7 4 4 7 12 8 5 5 7 10 14 44 3 8 3 11 3 4 3 3 4 45 40 0 23 26 2 8 5 1 2 4 4 9 3 4 3 1 2 4 3 1 2 4 3 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 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 3 3 4 3 3 4 6 7 5 3 4 6 4 4 15 16 12 29 100 36 17 9 5 5 3 4 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 74 74 dd 1H J 12 67 | 74 73 ddd 1H J 32 48 71 | 73 73 d 1H J 80 | 73 72 m 3H | 71 71 dd 1H J 11 22 | 41 40 q 2H J 65 | 40 40 t 1H J 71 | 35 34 m 4H | 31 31 ddd 1H J 9 71 139 | 29 28 ddd 1H J 9 71 139 | 28 27 ddd 2H J 41 58 115 | 27 26 ddd 2H J 41 58 114 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)o1 | ir: 1 3 2 4 3 2 2 2 1 2 2 7 1 2 4 5 2 6 14 6 8 40 12 21 14 2 4 1 1 2 2 2 2 7 1 1 1 3 2 1 3 1 2 100 4 5 3 2 6 6 30 3 2 3 4 2 2 3 5 13 13 3 1 1 1 3 1 1 3 2 1 0 1 2 1 3 2 6 51 5 3 3 2 5 2 3 3 2 2 5 1 1 2 1 2 8 2 3 1 1 3 2 0 16 4 3 1 1 1 2 1 4 2 1 1 1 4 20 1 1 5 12 1 1 1 1 1 1 2 2 1 1 2 4 26 2 2 1 1 18 2 1 1 2 1 0 1 12 37 2 1 2 4 3 20 10 11 6 3 100 5 2 5 26 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 1 1 1 1 1 1 1 1 1 1 1 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 5 22 5 11 13 5 12 2 2 2 0 56 17 2 1 1 1 1 1 1 2 1 1 2 14 18 7 25 24 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 dd 1H J 16 84 | 75 75 td 1H J 16 79 | 74 73 td 1H J 14 80 | 73 73 d 1H J 51 | 73 72 d 1H J 49 | 72 71 dd 1H J 14 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCC2(C1)OCCO2 | ir: 13 13 9 4 3 6 10 5 4 11 17 8 5 22 20 5 5 8 29 38 3 6 5 3 5 5 6 3 3 5 4 3 3 5 4 3 5 5 4 4 5 7 10 4 4 5 11 12 6 11 8 2 17 8 6 4 11 21 10 7 10 16 15 25 7 4 17 15 7 8 6 3 4 5 3 3 4 5 3 3 4 5 3 7 15 7 6 7 11 6 8 17 18 5 4 4 15 6 16 5 6 5 4 5 12 19 58 13 14 13 0 49 14 8 10 15 8 12 18 14 11 34 55 58 23 25 80 9 17 21 10 6 4 6 5 6 5 5 7 5 4 10 12 40 100 14 8 8 8 4 4 5 6 4 4 6 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 3 3 4 5 4 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 5 5 4 4 4 5 4 6 9 18 44 21 10 12 4 8 8 6 8 51 25 8 4 4 5 4 3 4 5 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4; 1HNMR: 40 39 m 2H | 39 38 m 2H | 27 27 s 2H | 25 24 m 2H | 20 20 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1N)C=CC1(CCN(C)CC1)O2 | ir: 1 2 8 8 5 5 3 3 2 3 3 2 2 1 1 3 1 2 1 1 1 1 1 1 1 1 2 1 3 4 0 2 1 1 0 2 1 1 1 1 2 1 1 1 1 1 2 1 1 0 1 1 1 1 1 1 1 0 1 1 1 3 3 1 2 3 4 24 9 3 1 1 1 1 2 3 3 4 5 14 3 1 1 0 1 3 1 4 2 2 9 7 1 1 1 3 1 4 6 5 1 1 1 1 2 2 1 1 1 1 1 1 0 1 3 5 1 2 1 1 1 1 1 2 1 3 4 3 1 0 0 1 2 2 0 1 1 0 3 16 1 1 4 2 1 1 1 1 2 1 1 3 2 1 4 5 29 50 14 8 2 1 1 0 2 4 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 13 16 6 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 2 33 36 2 1 1 0 0 1 1 0 2 5 56 100 5 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 68 68 s 1H | 65 65 s 1H | 62 61 d 1H J 93 | 57 56 dp 1H J 9 92 | 46 45 s 2H | 39 39 s 3H | 30 29 ddd 2H J 38 66 123 | 28 28 ddd 2H J 38 66 123 | 24 23 s 3H | 23 22 dddd 2H J 9 38 66 123 | 20 19 dddd 2H J 9 38 66 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OCC([C@@H]2C[C@H]3OC(C)(C)O[C@H]3O2)O1 | ir: 3 2 3 27 7 4 17 18 8 10 19 100 14 36 16 6 22 15 21 7 5 5 5 4 10 3 3 2 1 2 1 0 1 10 11 5 14 4 1 0 1 2 2 2 2 8 2 0 14 15 4 3 19 5 7 2 4 4 17 15 21 26 14 48 27 14 11 17 31 24 22 3 11 9 22 41 22 26 27 7 18 4 6 3 3 2 1 1 2 3 1 3 15 4 3 5 17 79 66 40 79 100 80 71 16 40 24 17 10 8 11 3 4 7 4 7 7 12 9 16 13 15 7 9 13 10 37 72 65 26 8 4 4 3 4 4 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 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 2 17 18 4 5 3 7 17 7 9 20 19 37 42 79 80 23 6 1 4 5 2 0 3 4 2 1 1 2 1 0 3 2 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 56 56 m 1H | 45 45 m 1H | 42 42 m 2H | 40 39 dd 1H J 30 115 | 37 37 m 1H | 23 23 ddd 1H J 26 50 140 | 21 20 dddd 1H J 17 31 48 142 | 15 14 s 3H | 14 14 s 3H | 14 13 d 5H J 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cc(Br)ccc1OCc1ccccc1 | ir: 1 1 1 2 4 3 3 2 4 2 3 2 1 1 1 1 1 4 7 2 2 1 2 2 3 0 1 1 1 2 12 17 3 5 1 2 3 0 4 44 100 12 5 0 4 4 2 1 3 2 1 2 4 33 39 9 3 5 2 3 1 0 2 6 3 23 34 1 11 12 1 0 2 2 1 1 3 4 7 4 6 1 2 4 6 2 1 1 19 14 5 2 2 1 1 2 3 5 6 2 1 1 1 1 1 1 0 1 2 4 1 1 1 1 0 1 1 1 3 5 10 6 3 4 5 3 5 5 4 3 2 3 4 3 3 15 4 1 2 1 1 3 13 31 16 7 4 1 1 3 5 3 2 2 17 22 2 1 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 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 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 3 1 1 1 2 2 2 1 0 2 3 3 5 27 36 14 47 88 14 8 4 4 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 74 73 m 7H | 73 73 m 1H | 68 68 m 1H | 51 51 t 2H J 9 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)CCC2 | ir: 11 3 2 9 6 4 10 8 3 6 8 9 9 6 1 3 10 9 9 6 53 76 16 25 39 27 12 8 19 8 29 29 35 23 27 9 9 9 9 13 25 5 6 4 5 1 9 10 8 4 3 4 4 3 3 5 3 9 4 2 1 2 2 4 1 3 3 3 5 8 6 4 9 5 6 6 5 8 22 27 29 11 9 4 4 11 6 14 11 3 6 9 3 2 2 4 5 6 9 6 4 3 5 8 5 3 5 4 4 7 10 5 5 4 4 6 4 2 8 5 8 4 3 4 2 6 6 4 3 3 4 13 29 20 12 10 7 4 8 7 14 21 24 100 63 32 23 19 33 20 14 4 5 3 1 1 1 1 1 0 1 4 2 1 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 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 1 1 1 1 0 1 1 2 1 2 5 4 1 2 4 4 4 7 13 21 8 15 58 31 9 3 3 1 2 1 3 5 9 5 2 1 0 1 2 1 1 2 2 1 2 10 19 42 11 9 3 3 1 1 1 1 1 1 1 0 1 1 0 0 0 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 1 1 0 0 1 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: 74 73 d 4H J 41 | 73 73 ddd 1H J 37 49 83 | 71 71 q 1H J 10 | 70 69 m 2H | 58 58 d 1H J 88 | 51 51 s 2H | 47 46 dq 1H J 64 88 | 44 43 d 2H J 53 | 29 28 m 4H | 22 21 pd 2H J 10 63 | 14 13 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCC(=N)NC(=S)Nc1ccccc1Cl | ir: 0 1 1 1 1 2 1 1 1 2 2 2 1 0 0 0 0 0 1 0 0 1 1 1 1 4 6 3 4 3 6 15 14 25 38 57 23 13 10 9 7 9 16 22 9 2 2 2 2 0 1 5 3 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 6 15 11 2 1 1 0 0 1 2 2 0 1 1 1 1 6 1 1 1 2 3 5 8 2 2 0 1 1 1 2 3 4 3 1 2 2 2 2 4 4 2 2 1 1 1 0 0 1 0 0 1 1 1 1 2 7 4 4 8 2 2 3 10 9 4 2 4 7 27 100 12 11 5 3 0 2 3 1 1 1 8 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 1 1 1 1 1 1 1 4 4 2 8 23 14 1 1 2 2 0 1 1 1 0 1 1 1 0 8 59 5 2 2 5 5 3 10 13 25 12 4 2 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; 1HNMR: 90 90 s 1H | 76 75 dd 1H J 13 78 | 74 73 m 2H | 71 71 ddd 1H J 15 73 84 | 70 69 s 1H | 25 24 t 2H J 69 | 16 15 p 2H J 69 | 14 12 m 7H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(c1ccc(N)cc1)N1CCN(c2ccc(F)cc2)CC1 | ir: 57 25 15 19 16 9 6 9 7 3 2 3 4 3 2 8 3 3 0 2 2 2 1 4 2 5 6 4 3 1 3 3 4 6 12 4 4 1 3 3 3 1 2 4 4 2 2 4 3 0 3 10 13 2 57 100 20 8 9 11 9 27 6 8 6 1 3 5 1 18 3 2 2 2 2 8 4 4 62 7 2 8 14 37 10 2 21 4 9 26 7 3 1 2 4 2 19 13 6 6 2 8 8 4 4 6 14 2 2 1 2 3 3 2 3 3 4 9 11 10 1 2 4 5 6 5 1 2 3 4 3 1 1 1 1 2 2 2 3 1 1 2 1 2 1 1 1 7 79 38 8 2 15 5 6 25 68 21 5 2 1 3 9 39 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 2 2 2 3 3 2 5 5 7 11 22 42 24 14 7 2 2 3 2 4 1 1 1 1 1 1 1 1 1 26 39 4 1 0 1 1 1 1 1 2 4 11 75 4 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 72 71 m 2H | 70 69 m 2H | 69 69 m 2H | 67 66 m 2H | 45 44 s 2H | 35 34 dddd 1H J 9 15 43 76 | 34 33 m 4H | 33 32 ddd 2H J 37 59 114 | 32 31 ddd 2H J 38 57 114 | 19 18 dqd 1H J 59 78 123 | 16 15 dqd 1H J 59 79 123 | 10 9 td 3H J 15 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCN(C)C(=O)c1ccnc(F)c1Cl | ir: 9 13 8 6 9 5 10 10 15 8 7 11 8 8 13 18 4 2 2 4 3 3 10 11 19 8 3 6 5 4 5 7 8 8 9 32 32 30 12 10 6 3 20 14 5 8 6 4 8 1 3 7 3 1 2 5 3 1 3 6 7 4 6 16 17 11 16 4 12 0 5 14 36 15 33 9 11 8 9 6 3 2 6 6 8 38 11 14 11 6 14 12 32 3 6 7 5 4 6 9 4 9 9 8 6 3 5 3 1 2 5 4 2 6 5 4 8 10 16 100 21 21 33 60 29 32 31 19 10 28 20 17 3 7 11 3 5 16 15 8 4 12 12 36 16 14 16 22 33 31 16 4 3 4 5 2 2 4 35 4 2 4 3 0 2 4 2 0 2 5 2 0 2 4 2 0 2 4 2 0 2 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 3 3 1 1 3 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 3 4 3 1 4 5 4 2 4 6 3 3 5 5 7 3 16 30 25 11 4 3 3 4 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 85 84 dd 1H J 50 62 | 76 76 d 1H J 61 | 35 34 t 2H J 66 | 30 30 s 3H | 28 28 t 2H J 66 | 24 23 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(OCC=C(C)CCC=C(C)C)c(C)c1 | ir: 2 21 14 8 18 24 8 9 7 3 2 6 4 4 9 7 8 7 8 22 19 13 6 12 6 6 2 1 1 1 2 1 2 7 14 8 3 3 6 3 3 2 1 1 2 2 2 1 2 2 2 2 5 13 48 27 4 0 7 3 6 5 22 3 22 42 28 28 13 7 13 5 9 13 16 9 6 9 3 1 1 2 1 1 2 1 1 4 10 6 4 2 6 7 10 5 14 21 3 3 4 3 18 8 4 2 0 1 2 2 2 7 18 8 6 35 41 25 12 18 18 10 3 5 8 36 11 7 10 5 4 12 2 3 4 7 9 3 2 3 3 7 77 62 100 77 7 2 4 4 5 24 16 7 4 14 7 8 16 2 2 1 3 5 2 1 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 5 5 3 3 3 3 3 5 2 4 5 6 5 10 16 57 8 86 82 60 31 8 7 4 3 2 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 0 1 1; 1HNMR: 78 77 m 2H | 69 68 d 1H J 86 | 55 55 ddp 1H J 14 40 52 | 51 50 ddtt 1H J 13 27 71 86 | 46 45 dh 2H J 10 40 | 39 39 s 2H | 23 22 s 2H | 22 20 m 4H | 17 16 dq 6H J 12 159 | 16 16 h 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1cc(N)c(OC)c(OC)c1 | ir: 4 7 5 7 15 12 4 4 4 5 4 3 10 6 3 4 4 4 3 3 4 4 4 3 3 3 3 3 3 3 3 3 3 2 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 3 5 5 3 5 3 2 4 6 5 4 4 3 4 6 3 3 3 3 3 8 3 3 2 3 3 3 2 2 3 3 3 14 4 2 3 3 3 3 3 3 3 2 3 3 2 3 3 3 3 3 5 3 3 4 4 3 3 4 3 3 3 3 3 3 2 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 4 9 3 3 7 3 2 3 5 5 21 6 2 3 4 33 7 3 0 37 2 3 3 3 2 2 3 2 2 2 3 3 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 6 5 3 5 12 5 3 3 4 2 2 3 3 2 2 3 3 2 2 3 3 3 4 13 3 2 2 3 3 2 2 3 3 2 15 100 5 4 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 3 3 2 2 3 3 3 2 3 3 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 65 65 m 1H | 64 64 m 1H | 42 41 q 2H J 66 | 39 38 d 6H J 60 | 32 31 s 2H | 27 26 m 1H | 27 26 s 3H | 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. |
COCc1ccc(OCC(F)(F)F)c(C#N)c1 | ir: 5 5 10 5 6 7 4 3 4 3 9 9 21 7 5 3 2 4 2 4 4 14 4 2 3 2 5 1 3 4 5 4 3 3 7 22 21 8 4 4 25 8 4 1 3 4 9 6 3 2 4 4 12 76 18 7 6 8 7 4 2 4 3 0 4 7 34 32 58 9 2 6 3 2 1 2 3 12 11 3 3 3 1 1 4 44 23 3 4 26 7 7 8 6 2 3 6 4 9 14 20 48 38 15 10 32 14 5 4 1 1 2 2 3 3 4 3 6 4 14 16 19 10 11 12 12 29 16 13 6 3 2 2 1 1 2 2 1 1 2 3 5 22 12 2 0 1 2 6 28 2 3 7 7 1 2 2 1 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 10 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 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 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 5 6 6 6 4 2 2 2 2 2 8 11 17 23 100 16 6 5 3 5 3 2 1 2 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 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: 75 75 dt 1H J 9 20 | 73 72 ddt 1H J 9 20 79 | 69 69 d 1H J 78 | 48 47 q 2H J 130 | 44 44 d 2H J 9 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(OCCCC(=O)NC)ccc2c(C(F)(F)F)noc12 | ir: 15 13 2 9 10 6 3 6 9 5 1 7 9 4 2 7 19 11 12 13 10 16 14 28 75 16 25 40 34 60 23 33 42 31 27 20 18 9 6 10 26 4 8 13 9 7 9 24 36 2 11 28 13 6 25 34 7 2 7 11 6 5 9 11 7 5 9 12 12 3 16 14 7 4 8 11 8 13 15 10 3 2 8 8 4 3 13 12 4 7 5 38 5 6 16 22 28 38 50 16 1 35 22 10 0 4 11 7 3 8 20 13 16 17 15 8 3 13 12 12 7 20 29 16 6 16 22 8 2 10 10 6 5 7 9 4 2 9 10 9 8 14 24 58 100 97 40 18 19 17 10 1 3 9 14 15 5 9 6 1 6 37 8 0 4 10 6 0 5 10 5 0 5 10 5 0 5 10 4 1 6 9 4 1 6 8 4 1 6 8 3 1 7 8 3 2 7 7 3 3 7 7 2 3 7 7 2 3 8 6 2 3 8 6 1 4 8 5 1 4 9 5 1 4 9 5 0 5 9 5 1 5 9 5 1 5 9 4 2 6 9 5 2 6 9 4 2 6 8 3 2 7 7 3 3 7 7 3 3 7 7 3 3 8 6 2 4 8 7 3 7 8 7 7 7 11 7 6 7 11 8 3 9 15 20 26 18 39 24 12 7 11 5 1 6 9 5 2 6 8 4 3 7 9 4 5 11 16 39 38 40 50 32 30 20 14 5 4 8 6 3 4 8 6 3 4 7 6 2 4 7 6 3 6 9 5 2 5 8 5 1 5 8 5 1 5 8 4 2 5 8 4 2 5 7 4 2 6 7 4 2 6 7 3 3 6 7 3 3 6 6 3 3 6 6 3 3 7 6 3 4 7 6 2 4 7 5 2 4 7 5 2 4 7 5 2 4 8 5 2; 1HNMR: 75 74 d 1H J 84 | 67 67 d 1H J 84 | 58 57 q 1H J 50 | 41 40 t 2H J 62 | 30 30 m 5H | 24 23 t 2H J 88 | 20 19 tt 2H J 62 88 | 16 15 qt 2H J 63 76 | 11 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)NCCNC(C)(C)C)n2c1 | ir: 1 3 2 1 3 5 3 3 2 1 2 2 2 1 3 3 1 3 2 2 1 2 2 3 3 6 8 28 3 7 2 2 2 1 2 1 1 3 3 2 5 6 19 10 11 27 10 27 16 17 3 2 2 2 2 1 3 7 4 11 8 9 2 4 2 2 4 4 3 3 5 2 3 6 4 9 9 3 1 1 2 2 3 1 1 1 2 1 1 1 10 3 4 5 8 9 9 4 4 2 2 2 2 4 2 2 3 2 3 2 11 5 7 5 4 16 9 18 8 10 8 6 9 6 2 3 3 7 2 6 8 10 9 59 31 11 5 3 20 7 6 3 7 2 2 4 15 16 100 22 2 3 2 1 2 3 27 11 8 3 2 2 14 11 3 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 3 2 2 2 2 1 1 3 2 13 8 4 21 8 13 10 9 13 14 5 3 2 3 3 2 2 2 2 2 3 8 3 83 66 7 13 6 12 9 11 12 11 6 5 2 3 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; 1HNMR: 91 90 p 1H J 14 | 74 73 m 2H | 70 69 m 2H | 68 68 p 1H J 10 | 55 54 t 2H J 47 | 34 33 q 2H J 41 | 29 28 dt 2H J 41 61 | 28 28 s 3H | 23 23 t 3H J 13 | 20 20 t 1H J 60 | 12 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1 | ir: 6 10 15 13 7 7 25 11 13 6 6 10 15 10 7 6 6 10 3 13 16 12 8 12 15 6 8 9 10 11 10 7 11 9 9 7 6 16 22 18 25 20 32 69 35 0 2 8 4 2 4 9 8 0 5 7 3 1 3 7 7 4 5 6 5 5 9 12 11 8 19 11 9 7 5 6 8 5 5 5 2 1 6 5 10 3 5 5 20 15 11 8 3 2 5 4 3 12 18 9 3 3 6 3 0 3 7 5 3 5 10 6 6 5 14 16 9 24 21 18 6 21 12 14 20 15 10 6 2 5 9 7 14 29 53 19 19 14 13 10 9 10 12 21 16 7 19 9 5 46 12 28 12 16 6 19 11 34 5 5 14 7 14 1 2 4 3 1 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 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 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 3 1 3 4 3 4 9 11 8 6 5 13 10 16 9 12 31 45 44 100 82 40 26 11 6 5 7 7 5 1 3 4 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 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0; 1HNMR: 79 79 dd 1H J 17 81 | 77 77 dd 1H J 15 78 | 75 74 td 1H J 15 81 | 74 73 td 1H J 16 79 | 74 73 m 5H | 58 56 ddtd 1H J 18 75 112 167 | 53 52 s 2H | 52 51 m 1H | 50 49 ddt 1H J 13 24 167 | 48 47 pd 1H J 17 78 | 32 32 m 1H | 29 29 m 1H | 26 25 dtt 1H J 13 75 139 | 24 23 dtt 1H J 14 75 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCCCCCCNC(=O)C(F)(F)F | ir: 3 2 3 2 7 9 14 5 2 4 4 2 3 2 1 1 1 2 3 5 3 4 5 9 13 15 14 3 3 1 1 3 7 18 48 24 46 53 20 20 3 13 10 10 2 3 4 5 2 1 2 2 2 2 2 1 1 3 2 3 4 3 5 3 5 4 9 4 2 2 2 2 3 2 4 8 9 7 7 24 45 14 1 0 1 1 0 1 1 1 1 1 1 2 2 2 3 2 100 76 3 3 0 2 3 6 4 10 11 7 4 9 4 8 1 5 11 5 13 12 12 5 3 5 16 2 4 3 2 1 2 7 6 2 3 3 4 2 4 2 2 5 8 6 16 18 70 37 16 7 2 4 1 2 6 1 2 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 2 1 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 3 1 5 4 8 4 4 2 2 2 2 2 3 13 12 16 5 1 1 2 1 0 1 1 1 0 1 2 1 1 2 9 1 4 18 10 3 5 8 8 55 60 71 31 11 5 3 1 3 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 tq 1H J 18 37 | 33 32 td 2H J 40 47 | 22 21 td 2H J 26 60 | 20 20 t 1H J 25 | 15 14 m 4H | 14 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1CCCC1Cc1cnc2ccccc2n1 | ir: 3 3 13 8 18 4 2 2 2 2 3 1 1 2 4 22 3 20 9 5 5 2 3 1 1 1 2 1 1 2 2 2 1 1 2 3 2 3 2 0 3 7 17 29 40 15 3 2 4 6 3 3 4 17 33 50 24 6 49 40 57 26 34 11 14 15 11 10 8 17 16 25 9 22 11 19 25 32 32 11 8 28 13 22 5 5 1 5 2 3 7 33 19 3 2 4 12 5 10 5 3 2 7 5 8 11 14 8 5 3 5 4 4 7 4 7 10 6 3 7 9 9 22 15 31 21 34 24 1 11 12 14 38 46 90 62 17 4 6 4 6 8 4 2 5 3 26 100 16 11 3 2 1 1 3 12 7 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 3 4 4 4 9 19 16 3 13 25 22 8 8 4 2 2 2 2 3 3 5 8 20 53 23 22 22 14 17 5 5 16 13 3 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 t 1H J 9 | 80 80 dd 1H J 14 83 | 79 79 dd 1H J 14 82 | 78 77 td 1H J 13 84 | 76 75 m 1H | 32 31 dtt 1H J 29 44 56 | 29 29 ddd 1H J 9 64 163 | 27 26 ddd 1H J 9 64 161 | 22 21 dddd 1H J 48 55 64 112 | 18 15 m 7H | 12 12 d 2H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)C=C1CCn2c1cc1cc(O)ccc12 | ir: 5 9 5 6 5 5 5 7 11 11 7 4 4 4 4 5 6 5 4 4 4 3 3 3 5 4 3 4 5 8 3 4 4 4 5 4 4 3 3 4 5 5 4 4 4 4 5 5 5 3 4 4 6 16 19 5 3 4 4 4 4 7 5 4 5 4 4 5 12 5 4 4 4 4 3 16 11 7 9 9 22 48 58 7 6 4 4 4 6 5 5 5 3 5 4 4 4 4 4 3 3 4 4 6 17 4 3 4 8 4 6 6 4 11 8 7 6 6 8 7 6 6 5 11 6 4 5 5 8 6 13 7 4 9 7 6 4 4 3 3 5 24 4 4 6 10 3 3 3 3 3 5 7 5 5 12 6 3 3 4 4 0 31 3 7 5 3 2 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 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 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 4 4 3 3 4 4 4 3 4 5 6 6 6 5 4 5 4 5 4 4 3 4 6 10 12 23 9 20 31 25 7 25 5 4 6 46 100 9 4 4 4 3 3 4 4 3 3 3 3 3 3 4 4 3 3 3 4 3 3 4 4 3 4 4 3 3 3 4 4 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 3 3; 1HNMR: 81 81 s 1H | 72 72 d 1H J 86 | 70 70 t 1H J 22 | 69 68 d 1H J 23 | 68 67 dd 1H J 21 87 | 60 60 t 1H J 9 | 42 41 m 2H | 30 29 m 2H | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2nn(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2CC1 | ir: 1 3 2 1 2 1 8 2 3 4 4 20 14 10 11 4 1 2 1 1 1 2 1 1 1 1 1 1 1 0 3 5 2 4 9 9 2 1 2 1 15 5 2 2 1 1 1 1 1 1 1 2 4 4 3 11 8 2 2 1 1 2 1 5 3 3 2 0 5 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 1 0 1 2 10 2 2 7 1 1 1 1 2 4 1 0 1 0 1 1 0 1 8 3 1 0 1 5 5 6 3 2 3 11 9 4 8 7 4 6 1 1 2 2 2 3 8 1 5 3 13 2 4 2 1 1 9 6 16 2 2 2 2 2 6 9 100 3 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 2 1 0 1 1 2 1 1 2 2 0 2 5 22 6 10 25 14 5 2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 74 74 m 2H | 73 72 m 3H | 72 71 ddt 2H J 8 25 57 | 54 54 d 2H J 9 | 38 37 t 2H J 67 | 37 36 t 2H J 61 | 31 30 t 2H J 66 | 28 28 t 2H J 61 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(O)c1ccc(C)o1 | ir: 6 7 4 5 3 3 4 5 6 3 5 4 1 6 3 2 2 1 2 1 1 2 2 2 1 1 1 1 1 1 2 3 7 5 2 1 1 2 2 3 2 5 1 3 2 1 2 2 1 1 2 6 4 3 31 22 34 11 11 6 6 2 7 12 8 7 4 7 9 24 12 14 5 1 3 6 3 3 2 3 2 2 5 8 4 9 16 67 67 100 31 18 8 18 18 6 7 3 2 3 4 2 2 1 4 5 7 11 19 12 10 3 2 3 3 7 20 14 13 8 20 8 3 5 8 4 5 13 13 13 5 1 2 1 1 1 1 1 1 1 1 0 0 1 2 1 1 3 5 1 28 13 38 12 33 3 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 2 1 2 2 3 3 3 3 8 7 4 4 5 16 6 12 11 18 15 11 14 15 31 61 45 21 10 7 40 33 35 4 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 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 63 63 dd 1H J 7 51 | 60 59 m 1H | 46 45 tdd 1H J 7 55 64 | 31 31 d 1H J 57 | 23 22 d 3H J 7 | 20 19 dtd 1H J 64 100 148 | 18 17 dtd 1H J 63 100 148 | 16 13 m 6H | 9 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1[C@H]1c2ccccc2CCN1[C@@H](C)C(=O)O | ir: 3 3 3 3 3 4 4 3 4 3 3 4 5 4 4 4 4 3 4 4 4 3 8 12 5 4 3 4 8 5 3 3 3 3 3 3 3 4 3 3 3 8 22 14 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 4 5 4 4 3 4 3 3 5 18 4 4 2 8 7 3 4 6 6 6 3 4 4 4 6 3 4 3 3 4 4 4 3 3 3 3 3 3 4 3 3 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 6 3 3 3 4 12 5 3 3 6 5 10 3 3 3 3 4 4 5 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 7 28 8 5 3 2 3 5 3 0 100 38 5 6 3 2 3 4 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 74 73 m 2H | 73 71 m 6H | 71 71 ddt 1H J 9 18 79 | 49 49 d 1H J 9 | 35 35 q 1H J 71 | 33 32 ddd 1H J 38 64 123 | 31 30 ddd 1H J 39 62 123 | 30 28 m 2H | 24 23 d 3H J 6 | 13 13 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NO)c1cc2cnn(Cc3ccc(F)cc3)c2cn1 | ir: 1 1 2 2 2 2 2 2 3 2 2 3 2 2 6 2 4 4 5 3 2 3 4 4 2 2 2 2 1 3 5 5 6 3 1 2 3 2 1 1 2 2 3 3 1 1 1 2 1 3 3 4 2 2 2 3 4 3 3 1 1 1 1 1 1 1 1 3 5 4 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 3 3 2 2 1 1 1 3 17 100 11 2 2 2 4 4 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 3 3 2 1 1 1 1 1 20 0 1 1 1 0 1 1 1 0 1 2 1 12 4 5 3 5 1 3 2 6 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 5 7 14 7 5 6 8 4 3 5 6 16 8 4 2 2 3 2 2 1 2 1 2 3 3 4 10 5 7 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 95 95 s 1H | 92 92 d 1H J 40 | 87 86 d 1H J 18 | 82 82 d 1H J 18 | 74 73 ddt 2H J 9 34 74 | 72 71 m 2H | 55 54 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(Cl)ccc1O)C(Cl)c1ccccc1 | ir: 2 1 1 1 3 3 2 1 2 2 4 5 11 6 16 3 4 6 4 4 1 2 1 3 2 3 1 3 4 20 13 15 49 22 26 8 10 8 25 20 45 33 22 12 15 7 5 2 2 2 1 0 4 15 7 10 1 3 4 2 2 4 2 4 2 6 16 31 6 7 2 1 1 1 1 1 0 1 8 76 30 2 2 3 7 13 7 18 3 19 6 1 2 1 1 3 3 2 1 4 3 2 1 2 2 2 2 11 1 1 1 1 1 1 2 2 2 2 3 3 11 4 3 5 4 2 1 1 2 1 1 1 1 2 6 22 8 18 6 2 1 4 15 21 22 29 60 18 8 4 2 5 9 14 11 15 2 3 2 1 1 2 4 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 1 0 0 0 0 1 2 3 2 1 1 1 1 1 1 0 1 1 1 1 1 2 4 3 2 6 10 10 31 100 39 22 8 5 3 3 3 73 48 7 1 0 1 2 1 1 4 2 2 1 2 3 2 23 40 17 13 2 1 1 1 1 0 1 1 1 0 1 3 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 79 79 s 1H | 75 75 dd 3H J 19 78 | 74 74 m 2H | 73 73 m 1H | 71 71 dd 1H J 20 79 | 69 69 d 1H J 79 | 58 58 d 1H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCSc1ncc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2n1 | ir: 7 9 3 5 2 7 9 6 5 6 31 62 5 2 3 4 2 2 3 1 1 1 2 1 1 2 1 1 2 2 3 14 1 2 4 1 1 1 2 4 3 4 2 6 3 2 1 1 2 1 5 15 35 64 4 3 3 5 1 0 1 6 3 3 2 2 2 5 19 51 10 1 1 1 6 11 3 1 1 2 1 1 1 1 1 4 6 1 2 2 7 2 2 1 1 2 2 2 4 2 5 2 2 3 29 8 10 8 24 9 11 20 3 4 8 6 3 8 13 21 14 9 5 12 4 5 4 13 10 5 11 15 4 2 3 11 10 10 13 62 28 2 23 10 4 2 1 3 7 22 3 100 3 8 8 12 17 11 4 1 1 1 1 0 1 2 11 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 3 2 4 3 2 6 8 5 5 2 2 4 6 9 17 54 5 7 70 30 10 5 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 d 1H J 22 | 79 78 dd 1H J 20 95 | 73 73 d 1H J 22 | 70 70 dd 1H J 22 94 | 45 44 p 1H J 45 | 37 36 ddd 2H J 59 86 125 | 34 33 ddd 2H J 59 86 125 | 32 31 q 2H J 71 | 23 22 dddd 2H J 45 59 86 131 | 21 20 dddd 2H J 46 60 86 131 | 15 14 d 11H J 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C1CCN(C(=O)CCc2nccn2CC(=O)O)CC1 | ir: 18 12 7 6 10 5 3 4 3 5 2 6 3 4 3 11 21 15 5 6 4 5 3 3 2 1 6 5 9 2 1 2 2 2 2 6 2 2 5 7 7 10 7 8 7 7 13 9 12 3 4 7 4 7 5 3 3 7 6 3 2 6 5 7 3 0 3 4 6 6 3 12 8 5 3 3 9 11 10 4 3 4 5 7 26 37 15 15 13 14 14 7 5 5 14 24 10 9 6 3 7 9 4 9 13 33 30 24 14 11 58 24 67 48 52 51 41 39 25 13 14 24 34 33 17 20 14 3 18 10 10 8 3 10 11 12 8 11 7 4 3 7 5 18 31 6 8 5 2 2 2 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 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 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 2 1 1 2 4 3 9 7 9 12 16 18 24 15 15 23 29 27 43 45 100 17 24 26 34 56 6 2 3 2 4 15 3 1 1 1 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 72 71 dt 1H J 9 44 | 70 69 d 1H J 42 | 48 48 d 2H J 9 | 37 36 ddd 2H J 56 83 121 | 34 33 ddd 2H J 56 83 121 | 30 29 td 2H J 8 76 | 28 27 td 2H J 7 76 | 26 25 m 5H | 19 18 dddd 2H J 48 55 82 119 | 15 14 dddd 2H J 48 55 83 119 | 11 10 t 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCCN2CCOCC2=O)nn1-c1ccc2ccccc2c1 | ir: 1 3 13 3 2 3 3 4 0 6 22 19 11 13 5 3 5 3 3 4 1 6 9 7 7 14 4 4 2 2 2 1 2 3 3 4 4 4 3 1 2 4 20 3 5 5 4 2 2 4 5 3 3 5 23 1 3 3 2 1 4 7 5 2 5 7 3 2 5 10 15 7 6 22 17 12 7 5 1 2 2 3 1 2 3 4 6 2 3 3 1 2 4 4 1 2 6 6 2 2 5 3 2 4 8 3 2 2 6 8 2 4 9 5 2 3 4 2 1 3 7 6 3 14 10 3 3 12 5 2 4 27 7 2 3 9 23 5 3 4 5 7 6 10 2 3 7 7 15 51 4 3 2 10 4 18 6 14 3 3 2 1 1 2 2 1 1 2 2 1 2 3 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 2 1 1 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 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 6 2 3 4 2 3 3 3 3 5 9 4 12 19 15 100 8 1 3 3 3 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 80 79 m 2H | 79 79 t 1H J 21 | 79 78 ddd 1H J 22 35 62 | 77 76 dd 1H J 22 77 | 76 75 m 2H | 59 59 s 1H | 44 44 t 2H J 72 | 41 41 s 2H | 38 37 m 4H | 35 35 m 2H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C(C#N)=C2C=CC(=NOS(C)(=O)=O)C=C2)c1 | ir: 4 7 1 2 2 2 7 37 5 4 1 2 2 4 15 8 4 3 4 3 2 1 1 1 1 1 1 2 4 1 5 4 5 4 4 12 2 1 1 1 1 1 2 1 3 13 31 32 17 5 1 4 2 3 5 3 1 2 6 6 2 1 2 2 5 4 20 20 9 22 4 44 21 1 5 6 4 2 4 5 4 5 3 3 3 5 30 7 30 100 8 7 3 2 4 4 6 2 5 3 3 6 28 17 3 6 5 2 0 2 3 2 1 1 3 1 0 2 3 6 5 7 10 5 7 4 11 5 9 9 6 2 1 6 10 13 2 3 4 2 13 10 5 2 1 3 3 6 1 4 2 2 5 8 63 5 43 10 1 1 2 21 1 2 1 1 1 2 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 5 6 2 2 1 1 3 1 1 2 3 3 2 3 16 32 9 25 45 85 23 18 2 2 4 6 2 2 2 3 2 3 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 dd 1H J 11 77 | 77 77 dd 1H J 13 77 | 76 75 ddd 1H J 11 22 75 | 74 74 dd 1H J 11 77 | 74 73 m 1H | 74 73 s 1H | 73 73 dd 1H J 13 77 | 72 72 dddd 1H J 9 17 27 83 | 33 33 s 2H | 24 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(CN=[N+]=[N-])C2=O | ir: 9 6 0 4 5 3 3 5 7 6 11 14 17 6 2 5 5 4 2 6 5 3 3 5 5 2 2 6 8 8 5 9 8 11 2 5 4 1 2 4 3 1 2 4 3 5 4 5 3 2 2 5 2 3 2 4 5 0 3 4 4 1 4 6 12 15 18 15 7 7 5 6 4 2 5 4 2 1 3 6 8 12 8 7 62 100 18 4 3 3 3 3 2 2 5 3 3 3 4 5 2 3 5 7 10 6 8 7 1 4 4 4 3 5 8 9 4 4 6 3 2 2 4 3 1 3 4 5 5 5 6 4 4 4 7 19 3 3 3 1 1 3 3 1 1 3 3 9 5 3 2 2 8 4 3 4 16 3 3 1 2 6 10 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 2 4 3 3 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 3 1 2 4 3 2 3 5 6 3 6 25 10 4 3 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 74 74 d 1H J 22 | 70 69 dd 1H J 9 22 | 46 46 s 2H | 38 38 s 3H | 35 34 pd 1H J 9 68 | 13 13 d 7H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1c[nH]c2ncc(Br)cc12 | ir: 0 1 3 2 0 1 1 1 1 1 1 2 0 1 2 4 1 2 1 1 1 1 6 10 2 2 17 17 1 2 3 26 20 4 2 0 1 2 2 1 8 9 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 15 18 1 2 6 5 3 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 2 6 9 1 2 2 1 1 1 1 1 3 7 2 1 1 1 1 0 1 1 4 7 3 1 1 1 1 1 2 5 9 4 2 2 1 2 1 6 5 1 1 1 1 2 4 3 1 1 1 1 1 0 7 100 16 2 0 0 2 2 0 3 51 36 24 19 2 1 4 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 3 3 2 5 3 3 8 8 3 11 5 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 3 3 3 3 3 6 9 10 4 4 5 3 2 2 1 1 2 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 86 86 d 1H J 16 | 82 82 d 1H J 17 | 80 80 d 1H J 69 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C=Cc2ccc(C=O)s2)cc2c3c1CCCN3CCC2 | ir: 2 7 13 19 11 12 19 15 1 4 5 4 2 6 4 3 1 5 8 7 3 7 5 3 2 4 4 4 6 5 5 2 2 6 5 4 30 12 14 9 4 6 7 2 22 8 9 4 3 5 6 4 4 6 6 6 22 25 44 9 17 6 8 7 80 15 12 4 19 25 13 14 21 10 10 54 47 25 3 4 6 8 33 47 19 6 2 8 17 6 5 5 8 9 18 7 11 9 10 24 20 14 6 31 76 16 6 7 9 16 14 36 19 10 6 7 11 16 40 9 13 8 5 7 14 6 12 14 23 10 29 51 17 7 14 6 7 6 2 6 26 31 8 12 21 3 6 7 11 26 12 45 9 17 30 7 4 3 14 5 5 2 3 5 3 0 3 9 3 0 3 5 3 0 2 5 3 0 3 5 2 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 1 1 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 0 3 5 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 5 2 4 5 6 6 4 9 10 6 6 9 9 5 7 16 9 45 100 57 22 12 35 55 59 14 9 7 4 2 4 5 2 2 4 5 2 2 4 4 2 1 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 99 99 s 1H | 77 76 d 1H J 68 | 74 73 d 1H J 148 | 72 72 d 1H J 66 | 72 71 m 1H | 70 70 t 1H J 10 | 39 38 s 2H | 34 34 m 4H | 29 28 m 2H | 28 28 m 2H | 20 19 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](n1ccn(-c2ccc(-n3cccn3)cc2)c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | ir: 1 2 2 3 2 1 2 4 4 1 2 2 2 2 2 2 1 5 4 2 1 2 2 2 1 1 1 3 3 2 2 1 1 1 2 3 14 11 18 3 6 2 5 14 25 21 42 27 5 1 1 3 1 6 7 16 21 6 4 2 1 0 2 6 2 1 5 13 4 4 3 1 4 8 3 2 3 6 7 3 8 3 1 2 2 2 7 3 8 10 6 9 9 6 5 3 6 6 11 8 5 5 14 6 2 4 4 5 3 3 2 3 3 6 2 1 2 2 2 4 4 7 7 4 6 5 3 2 8 10 4 2 2 3 1 2 2 3 2 1 1 3 2 17 26 4 1 12 10 8 5 13 15 8 2 2 3 11 4 6 2 2 1 4 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 3 3 2 1 1 2 0 2 3 3 4 5 8 6 2 14 16 100 62 41 97 12 13 5 1 3 12 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 dt 1H J 8 17 | 80 79 d 1H J 26 | 78 77 m 3H | 77 77 d 1H J 19 | 77 76 m 2H | 76 75 d 1H J 60 | 73 73 dt 1H J 46 78 | 69 68 m 3H | 65 65 dd 1H J 18 26 | 50 49 m 2H | 50 49 s 1H | 47 46 dd 1H J 8 147 | 13 13 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1nc(NC2CC2)nc2c1CNCC2 | ir: 3 5 0 3 2 3 2 3 3 15 8 3 2 3 3 5 5 22 21 10 4 2 2 5 3 2 13 17 2 1 1 2 2 3 5 36 57 24 11 10 7 8 12 2 1 2 3 0 21 3 2 13 8 3 6 1 2 2 2 3 6 4 1 2 2 1 1 2 6 12 19 11 5 2 2 1 1 1 1 1 1 1 2 1 1 1 1 4 1 1 2 2 2 1 6 2 1 6 2 2 3 2 1 1 1 2 2 1 1 1 2 1 2 4 9 27 9 5 7 3 1 2 6 1 2 3 14 12 2 1 2 3 7 28 5 23 28 5 2 1 1 2 2 1 2 42 23 100 33 3 10 21 19 3 1 1 1 69 16 2 2 35 11 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 3 4 3 5 4 4 6 2 2 1 6 2 1 1 2 2 1 2 2 2 2 1 2 2 4 6 11 17 5 3 8 19 24 11 17 22 9 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 t 1H J 9 | 58 57 d 1H J 66 | 42 41 dd 2H J 9 64 | 34 33 dp 1H J 55 66 | 32 31 m 2H | 31 30 tt 1H J 49 62 | 29 28 m 2H | 10 9 m 2H | 8 7 dddd 2H J 8 54 79 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccncc1C(=O)N(Cc1cc2cccc(F)c2[nH]c1=O)c1cccc(Cl)c1 | ir: 2 1 1 1 6 2 1 7 1 1 1 1 1 2 3 0 7 2 10 3 1 4 11 11 16 9 6 2 6 5 4 1 4 9 5 4 4 18 14 5 5 11 23 52 11 13 31 35 23 4 2 6 1 2 3 2 1 0 1 1 2 0 1 0 2 1 2 7 3 2 2 4 1 13 11 5 4 13 5 4 1 1 1 1 1 2 3 2 10 3 9 6 3 5 2 6 14 2 1 1 0 0 0 1 1 1 2 9 2 3 5 16 9 8 5 1 1 1 2 4 2 1 1 2 7 8 5 3 8 9 3 3 1 1 1 2 1 3 8 19 7 2 4 4 5 26 17 4 11 4 3 17 6 12 23 75 7 3 1 5 18 3 1 0 48 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 2 3 6 4 14 14 100 34 16 4 3 2 1 2 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 10 37 44 5 3 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 96 d 1H J 46 | 88 87 d 1H J 14 | 85 84 dd 1H J 13 49 | 78 77 t 1H J 13 | 76 76 dd 1H J 13 80 | 75 75 t 1H J 21 | 74 73 m 2H | 73 72 m 2H | 73 72 ddd 1H J 13 79 102 | 72 71 ddd 1H J 12 21 81 | 44 44 d 2H J 13 | 24 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cnc(C2CC2)n1CC(F)(F)F | ir: 1 4 5 3 1 11 6 1 1 1 1 1 1 0 1 0 1 3 7 5 1 1 1 0 2 4 2 1 0 1 2 0 11 31 3 15 72 29 5 3 4 7 11 17 39 3 1 3 5 12 3 5 2 2 1 1 1 2 2 1 1 0 0 0 0 3 3 2 2 5 2 1 1 7 11 12 3 4 1 0 1 2 2 1 6 5 8 4 1 2 4 6 8 26 2 10 1 8 10 4 1 7 3 19 10 9 13 1 1 8 2 2 1 4 3 9 13 7 8 13 7 15 14 11 5 5 4 4 4 3 4 24 17 1 2 3 2 1 1 1 1 0 0 1 0 0 1 0 0 1 1 1 1 1 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 3 15 11 0 1 1 0 0 0 0 0 0 0 1 0 1 3 5 4 2 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 1 0 1 1 3 5 7 3 11 8 6 9 17 22 56 27 15 38 100 59 9 6 5 15 8 2 1 2 3 5 10 5 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 98 s 1H | 79 79 s 1H | 46 45 q 2H J 119 | 32 31 p 1H J 57 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cncc2nc(-c3ccnc(Cl)c3)nc(N3CC[C@H](O)[C@H](O)C3)c12 | ir: 2 3 2 3 8 7 3 5 13 4 10 8 2 4 3 1 1 3 2 1 2 5 3 2 2 2 4 2 1 2 4 1 17 17 4 2 2 1 1 1 1 1 1 7 3 4 2 1 1 3 4 2 2 1 1 1 2 2 2 4 2 2 2 1 2 1 2 3 2 2 1 1 1 2 14 6 7 4 3 4 3 2 2 2 3 5 7 7 16 29 26 4 6 3 9 5 6 2 3 1 1 1 1 2 5 3 3 1 1 2 3 2 2 2 2 2 3 1 2 2 2 2 3 2 2 2 1 1 2 2 2 4 8 26 4 1 2 3 1 1 1 0 12 8 0 1 1 2 1 3 7 5 4 10 2 1 1 1 1 14 5 8 1 3 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 1 1 2 2 3 6 3 3 2 2 2 3 3 12 3 2 3 7 10 100 53 38 9 4 3 1 1 1 1 1 1 1 2 1 1 1 2 3 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 16 | 86 85 d 1H J 54 | 84 83 d 1H J 21 | 83 82 d 1H J 16 | 80 79 dd 1H J 21 54 | 41 39 m 4H | 40 40 s 3H | 38 38 m 2H | 38 37 d 1H J 60 | 37 36 ddd 1H J 70 97 136 | 22 21 dddd 1H J 60 69 96 129 | 20 19 tdt 1H J 33 70 100 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCC/C=C/C(=O)N1CCN(c2ccc(Cl)cc2)CC1 | ir: 3 7 4 3 2 2 1 6 6 2 8 3 2 3 12 3 2 2 2 1 1 2 3 1 2 8 6 3 2 8 4 3 11 60 13 10 5 2 5 6 7 4 4 5 3 6 3 0 3 4 2 2 5 11 53 30 4 23 9 6 2 1 3 6 8 3 8 4 6 14 1 1 4 3 4 5 6 14 7 3 3 6 27 100 12 8 37 8 5 2 3 4 2 1 4 7 4 8 3 14 9 14 9 3 2 10 9 8 5 9 5 7 12 6 20 23 16 23 14 9 3 8 14 6 6 8 12 3 2 4 5 5 4 3 4 9 16 7 17 8 4 2 2 5 4 13 34 59 28 10 11 1 89 2 3 1 1 1 1 2 2 3 24 36 5 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 1 3 10 11 7 10 6 6 6 4 2 6 15 50 61 73 93 33 14 3 4 4 2 3 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 73 72 m 2H | 69 68 m 2H | 68 67 dtt 1H J 9 59 157 | 62 61 dt 1H J 13 157 | 36 36 m 4H | 33 33 m 4H | 22 21 tdd 2H J 11 58 80 | 14 13 m 2H | 13 12 m 8H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cc2nnn[nH]2)cc1OCc1c(C)cccc1C | ir: 8 4 0 4 9 5 0 4 8 4 1 7 7 3 1 6 8 4 1 6 7 3 1 5 6 2 2 6 9 5 8 10 6 1 2 6 10 1 3 8 9 3 5 11 12 100 64 9 7 4 5 16 15 3 14 6 10 1 5 8 5 1 5 10 4 0 6 10 7 2 13 15 4 1 4 6 3 1 5 6 2 3 5 5 2 2 8 18 12 7 10 9 8 4 6 5 2 3 16 15 8 9 8 5 1 3 6 6 6 7 8 4 0 3 7 4 1 4 9 6 1 5 8 4 2 5 10 5 1 5 7 3 1 7 10 3 2 6 8 4 19 7 7 4 4 6 5 2 3 19 11 3 67 25 9 4 11 8 5 2 3 7 5 1 3 6 4 1 3 7 3 1 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 5 2 1 4 5 2 1 5 5 2 2 5 5 2 2 5 5 1 2 5 4 1 2 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 5 3 1 4 5 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 5 4 1 3 6 5 2 4 6 5 5 4 7 4 1 7 13 14 3 22 99 18 8 5 6 4 2 5 8 4 2 4 5 3 2 4 5 3 2 4 5 3 4 7 5 31 47 14 12 14 5 6 5 2 2 5 4 1 2 5 4 1 3 5 4 1 3 5 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1; 1HNMR: 71 71 dd 1H J 71 81 | 70 70 m 4H | 69 69 ddt 1H J 9 18 84 | 68 68 d 1H J 82 | 52 52 s 2H | 42 42 t 2H J 9 | 39 38 s 3H | 23 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(C#N)C(c2cc3c(NC(=O)c4ccccc4)nccc3o2)C2=C(COC2=O)N1 | ir: 87 5 0 3 5 2 0 3 5 2 0 3 5 2 9 5 7 9 8 5 7 4 1 4 6 8 2 5 7 2 5 6 5 3 16 16 26 57 100 16 4 6 6 9 8 23 27 9 8 1 3 7 4 1 2 3 2 1 3 4 3 1 3 6 7 6 3 7 4 3 5 5 11 11 5 5 2 19 10 5 2 1 3 3 5 3 3 3 2 1 3 3 3 2 9 7 2 2 3 3 1 3 4 2 1 2 4 2 1 3 10 3 2 4 13 13 1 6 10 6 2 5 4 4 1 4 4 3 1 3 5 5 2 3 6 3 7 19 3 2 4 21 53 8 8 6 6 7 8 9 4 4 34 36 21 7 45 5 3 4 26 5 3 1 2 3 2 0 2 3 2 0 2 4 2 1 2 3 2 1 2 3 8 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 3 1 1 3 2 1 1 3 4 1 2 3 2 1 3 4 3 1 3 4 3 4 6 4 6 3 7 49 7 14 9 4 2 2 3 3 2 2 3 3 2 2 3 3 3 2 3 4 3 4 4 30 45 15 3 4 3 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 83 83 d 1H J 49 | 80 80 dt 2H J 11 80 | 76 76 s 1H | 75 75 m 1H | 75 74 m 3H | 74 73 d 1H J 49 | 51 50 m 2H | 48 47 hept 1H J 11 | 20 19 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Cl)CCc1cc(F)ccc1Br | ir: 6 6 22 14 6 10 2 3 5 2 0 4 14 2 0 4 7 5 18 9 6 8 8 7 5 2 1 4 4 1 1 4 4 4 3 6 5 2 4 8 10 13 4 9 10 13 5 7 4 0 3 8 18 100 40 6 6 2 3 4 3 1 3 5 19 10 15 100 74 16 12 5 3 3 3 4 2 2 4 4 3 2 4 8 15 65 56 10 8 4 10 34 15 9 8 5 2 2 8 5 1 15 34 27 20 5 8 7 3 3 6 5 4 6 11 8 13 18 18 15 5 6 11 5 6 6 7 5 4 5 5 5 8 4 5 2 2 4 5 13 19 7 5 2 2 4 4 27 37 6 4 4 9 11 7 2 2 4 3 4 10 5 3 1 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 2 2 3 3 1 2 4 3 1 2 4 4 1 2 4 3 4 19 34 10 3 5 6 5 5 7 24 57 18 33 53 35 9 10 5 3 2 3 5 4 1 3 4 2 2 3 4 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 74 74 dd 1H J 46 76 | 70 69 m 2H | 38 38 t 2H J 102 | 32 31 td 2H J 7 101 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC1(CN)CCOCC1 | ir: 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 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 2 1 2 3 2 2 2 1 0 2 4 7 28 10 16 13 2 2 0 1 3 3 0 2 5 14 22 10 7 5 1 1 1 1 6 5 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 5 5 3 6 8 7 11 3 6 5 8 5 25 10 2 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 1 0 0 1 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 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 1 0 1 1 1 0 2 1 1 1 1 1 1 1 1 1 1 0 1 1 3 4 8 10 12 9 9 8 3 1 9 34 100 11 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 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; 1HNMR: 36 35 m 4H | 28 28 t 4H J 66 | 17 16 m 4H | 14 14 t 4H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#C/C=C/CNC(=O)OC(C)(C)C | ir: 6 9 14 6 5 6 7 6 10 11 12 11 6 6 7 6 4 7 5 9 10 10 9 10 24 28 80 62 100 24 8 4 4 6 5 6 6 10 8 5 4 5 4 3 3 5 4 3 4 6 4 2 4 5 5 5 8 8 4 2 7 6 10 5 6 6 5 2 7 9 10 14 12 11 14 16 14 13 4 6 6 5 4 3 5 5 3 3 4 4 3 3 5 6 4 4 7 5 4 7 7 5 3 4 5 4 2 4 7 4 5 7 8 6 5 7 11 29 64 36 15 13 12 15 8 9 8 12 19 14 13 10 6 4 4 5 5 5 4 6 6 8 14 29 50 11 23 4 76 26 61 30 9 0 8 8 6 2 4 6 4 2 3 5 4 2 3 6 4 2 4 5 3 2 4 6 7 6 5 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 3 4 5 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 5 3 4 7 6 5 5 7 5 4 4 7 4 3 5 7 7 23 33 28 13 12 5 9 5 4 4 5 4 3 5 5 4 4 4 5 7 17 10 5 4 7 9 12 22 28 15 25 6 6 5 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 2 3 4; 1HNMR: 61 60 dt 1H J 37 145 | 58 58 t 1H J 54 | 56 55 dt 1H J 13 145 | 40 39 ddd 2H J 13 37 53 | 29 29 s 1H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Br)cnn1C | ir: 1 1 1 1 1 1 1 12 30 25 1 1 1 2 10 18 30 1 0 1 2 1 7 7 1 1 1 1 1 5 2 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 5 27 17 2 1 1 1 0 1 1 1 0 1 2 1 1 3 4 1 2 2 2 2 2 2 2 1 1 1 3 5 3 1 1 1 0 1 1 0 0 1 1 0 7 12 8 1 1 2 5 10 9 4 2 1 1 1 2 1 2 5 2 2 3 15 20 6 5 2 4 2 5 8 12 3 2 3 3 12 69 100 7 3 1 1 1 2 7 4 1 1 1 1 1 1 2 2 2 1 1 2 12 14 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 4 2 1 1 2 3 4 2 4 4 4 6 6 8 14 10 5 3 4 3 3 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 74 s 1H | 37 37 s 3H | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nc(C)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1 | ir: 1 2 2 1 1 0 0 2 1 1 0 1 1 2 2 3 1 3 1 1 1 0 1 1 2 2 3 1 1 2 4 2 2 8 19 3 5 4 1 3 4 16 9 2 3 3 3 5 5 12 4 2 1 2 1 2 2 4 2 1 1 1 1 1 1 1 8 1 2 4 2 2 2 1 2 3 1 2 2 1 1 1 0 2 4 0 1 0 2 3 1 1 1 1 0 1 1 2 2 2 1 1 1 1 2 4 1 1 3 2 1 1 1 1 1 1 1 1 1 4 2 2 2 2 4 3 1 1 2 1 1 1 2 5 7 4 7 6 6 18 2 1 4 2 4 1 3 15 24 10 3 5 6 1 1 0 1 21 2 1 9 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 4 8 6 18 100 21 7 5 2 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 ddd 2H J 14 69 88 | 76 76 m 2H | 76 75 td 1H J 13 75 | 75 74 m 4H | 74 73 m 4H | 38 38 p 2H J 10 | 28 28 tt 2H J 10 84 | 25 25 s 2H | 16 16 tt 2H J 65 84 | 14 13 dtd 2H J 64 73 139 | 9 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1[nH]c2c(-n3cnc(-c4ccccn4)c3)cnn2c(=O)c1C(C)C | ir: 4 1 3 12 14 5 1 4 25 17 24 17 3 2 5 12 7 4 2 2 2 0 3 7 12 3 18 2 2 4 1 2 7 13 26 3 5 9 4 24 7 5 10 17 3 2 6 1 1 1 3 4 6 13 13 6 2 2 7 10 5 41 5 7 4 3 7 11 9 6 10 2 4 4 10 20 10 5 18 16 35 9 7 16 6 28 11 4 2 20 4 2 6 8 14 57 6 10 18 18 10 10 3 5 10 35 14 13 3 8 16 23 13 4 4 5 6 28 11 9 9 7 3 5 9 10 11 5 3 7 6 11 6 3 14 3 10 28 27 8 4 4 11 14 5 11 20 7 3 2 1 2 1 1 2 1 1 1 1 1 14 1 36 13 2 5 16 2 1 1 11 47 2 2 1 0 1 1 3 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 0 0 1 1 1 0 1 0 1 1 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 11 10 3 2 3 2 6 5 4 14 13 11 22 17 94 15 51 100 47 46 15 13 3 4 4 3 2 0 1 2 1 1 1 1 1 1 2 2 1 2 4 11 56 18 11 8 5 4 3 1 0 1 2 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 86 86 dd 1H J 16 40 | 85 84 d 1H J 18 | 84 84 d 1H J 16 | 81 80 dd 1H J 14 84 | 78 77 m 1H | 78 78 s 1H | 73 73 ddd 1H J 13 40 71 | 65 65 s 1H | 31 30 m 1H | 23 22 d 3H J 11 | 11 11 d 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(SCCCN(C)CCCNCCc2cc3c(cc2N)OCO3)cc1OC | ir: 11 23 42 50 26 13 9 5 5 5 9 3 5 3 1 3 2 3 1 2 5 3 4 3 2 2 2 4 2 2 2 3 3 2 4 4 10 14 10 35 14 8 3 4 5 4 4 11 6 3 19 16 11 13 14 2 5 5 9 13 3 9 4 5 7 83 42 43 30 17 6 5 2 7 7 3 9 6 5 0 1 1 2 6 26 28 3 3 18 5 4 2 3 5 2 4 3 2 2 3 1 4 5 3 3 2 10 3 9 12 7 5 4 4 6 5 11 8 10 11 4 4 5 5 3 2 1 2 3 3 1 2 2 1 3 2 7 10 5 3 3 6 4 8 3 1 1 3 6 19 3 3 20 6 5 19 47 19 7 2 1 2 4 17 1 1 1 0 1 0 0 0 0 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 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 1 1 1 0 0 0 0 1 1 1 1 1 2 1 2 2 2 3 2 1 1 2 2 14 9 4 10 35 15 16 4 0 1 2 1 1 1 1 1 0 1 3 2 1 8 17 70 68 9 2 2 2 0 1 2 2 4 27 100 11 3 1 1 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 dd 1H J 21 81 | 69 69 d 1H J 22 | 69 68 d 1H J 81 | 65 65 t 1H J 9 | 64 64 s 1H | 59 59 s 2H | 46 46 s 2H | 39 38 m 7H | 29 28 m 7H | 27 27 q 2H J 54 | 26 26 t 2H J 57 | 25 25 m 2H | 24 23 s 2H | 18 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C1CC1)S(=O)(=O)c1c(C(N)=O)[nH]c2ccc(Br)cc12 | ir: 3 16 18 11 4 7 16 8 7 16 27 13 18 18 14 15 24 19 33 24 15 17 9 10 7 9 10 5 5 12 11 6 8 9 9 20 17 19 14 23 20 8 18 10 8 10 9 6 7 11 11 10 15 28 64 30 13 11 6 3 7 8 13 4 9 15 7 4 19 22 3 3 8 7 4 10 10 17 24 20 24 32 14 14 38 13 9 6 7 6 5 12 18 16 4 7 27 8 8 6 13 14 32 16 11 30 7 3 8 4 0 4 7 5 15 42 14 13 5 6 9 4 1 9 22 4 0 5 7 3 3 6 7 4 4 19 22 52 26 14 9 5 4 16 8 3 6 13 27 24 22 21 67 37 16 9 6 4 5 5 4 12 6 6 5 1 4 7 4 1 4 6 3 1 4 6 3 1 4 5 3 1 4 6 3 1 4 5 2 1 4 5 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 5 5 2 3 5 5 2 3 5 4 1 3 5 5 3 4 6 4 2 4 7 4 4 3 10 12 5 15 26 14 25 32 14 10 5 7 7 4 3 6 8 6 2 5 7 6 3 25 77 9 5 11 16 50 87 96 13 8 24 60 100 32 7 11 10 6 4 8 5 3 4 7 4 2 4 6 4 2 4 6 4 1 3 6 4 2 3 5 4 1 4 5 3 1 3 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5; 1HNMR: 82 81 d 1H J 27 | 77 77 s 2H | 75 74 d 1H J 72 | 74 73 dd 1H J 26 73 | 32 31 dtdd 1H J 15 57 73 88 | 29 29 d 3H J 15 | 10 9 dt 2H J 72 82 | 7 7 dt 2H J 73 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Sc1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2)c1ccc(F)cc1 | ir: 3 3 4 12 11 2 3 4 2 5 22 9 8 21 14 4 3 1 5 2 0 5 1 1 1 1 0 1 5 7 3 2 2 5 0 1 1 1 1 1 5 2 4 0 1 1 1 1 3 2 2 0 2 7 30 38 5 2 3 2 5 6 4 1 1 1 2 6 7 4 4 2 3 1 0 0 1 1 1 0 0 0 0 1 2 2 3 8 2 1 3 1 1 1 2 8 3 13 5 3 5 13 8 5 4 2 3 1 0 1 2 3 17 4 5 2 1 3 3 6 5 5 7 43 10 7 2 6 4 11 17 12 5 19 14 5 2 3 5 3 13 7 5 2 2 2 9 37 10 5 26 34 3 1 1 1 1 0 6 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 0 0 0 0 0 0 0 1 0 1 1 1 2 3 2 1 2 2 3 4 3 6 4 3 5 14 19 15 31 100 31 13 2 3 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 71 70 m 2H | 69 68 dt 1H J 8 81 | 45 45 m 1H | 37 36 dt 4H J 66 308 | 31 30 t 2H J 66 | 30 29 td 2H J 9 66 | 16 16 d 3H J 57 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1cc(F)cc(F)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | ir: 3 3 4 3 3 2 2 2 2 3 4 3 7 4 5 3 3 3 2 2 2 2 3 5 4 3 2 2 2 2 3 3 4 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 4 3 4 2 2 3 9 10 3 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 3 3 3 3 3 2 2 2 3 5 2 2 2 2 2 2 2 2 2 3 3 3 2 3 5 5 3 4 2 2 2 3 6 7 4 5 4 4 4 2 2 2 3 2 2 2 2 2 2 2 2 2 2 4 37 6 3 5 3 15 100 0 2 4 3 3 4 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 5 8 6 9 9 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 2 2 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: 70 69 m 4H | 58 58 m 1H | 17 16 d 4H J 73 | 15 15 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C1COC(=O)C1c1ccccc1 | ir: 7 6 5 10 7 3 0 4 9 6 3 3 5 3 1 4 6 2 7 5 16 2 3 3 4 1 1 4 4 2 7 15 7 3 3 5 8 2 6 14 58 52 8 7 7 5 2 3 3 2 2 5 3 2 6 12 9 20 5 5 11 4 12 6 3 0 5 8 39 34 11 14 49 28 29 15 5 5 5 7 3 2 3 2 2 2 3 3 7 8 9 10 2 3 4 2 10 6 6 6 5 4 5 42 16 30 8 8 1 3 5 2 1 2 6 9 16 4 15 5 2 3 8 3 3 3 6 2 11 14 23 8 3 8 10 17 11 15 7 3 3 5 28 9 76 47 14 3 5 6 6 9 11 18 6 3 4 12 21 3 15 4 3 0 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 0 2 3 2 0 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 0 1 3 2 0 2 3 2 1 2 4 2 0 2 4 2 0 2 4 2 0 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 1 3 3 2 2 3 3 3 4 6 7 3 8 11 22 12 12 20 24 19 61 19 40 12 10 71 24 100 6 6 2 2 3 4 2 2 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 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: 74 73 m 2H | 73 72 ddd 2H J 7 24 77 | 72 72 m 1H | 53 53 tt 1H J 10 19 | 52 51 tt 1H J 10 20 | 48 48 dt 1H J 9 125 | 47 46 dt 1H J 10 124 | 44 43 p 1H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nnn(Cc2ccc(Cl)cc2Br)n1 | ir: 5 2 1 2 10 5 3 2 4 3 2 4 5 4 2 1 1 1 0 1 1 1 0 1 1 2 4 20 24 26 8 2 2 4 2 0 0 1 1 0 2 2 1 0 1 1 1 2 5 3 6 13 13 27 30 28 5 6 2 2 4 2 2 3 1 2 8 11 5 2 4 3 6 9 7 3 1 1 2 4 6 1 1 1 1 3 1 1 1 1 2 22 13 10 6 1 5 8 3 2 1 1 1 1 1 1 1 2 3 2 3 6 5 3 2 2 2 4 3 10 5 4 4 6 4 7 4 10 10 6 10 4 5 2 2 1 2 16 25 35 100 29 23 8 9 4 4 7 15 7 3 8 24 7 1 0 1 1 1 4 3 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 1 1 0 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 3 2 1 1 2 2 2 4 3 3 3 3 3 9 11 10 17 37 41 29 7 6 4 4 2 2 2 1 1 1 1 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 d 1H J 21 | 73 72 dt 1H J 9 77 | 72 71 dd 1H J 21 76 | 57 57 d 2H J 7 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCCN1CCc2cc(N)ccc2C1 | ir: 21 11 9 22 5 11 6 8 5 6 11 4 6 2 1 4 6 2 2 7 11 8 3 4 8 2 1 4 5 4 9 9 13 37 27 7 12 5 5 8 4 2 4 4 3 1 2 4 3 0 8 9 5 5 6 4 8 1 5 5 2 2 2 4 3 6 5 10 9 37 9 5 3 2 3 3 2 2 11 22 14 2 3 3 2 7 11 5 2 1 3 3 3 15 5 3 1 1 6 4 3 5 5 2 2 3 4 6 7 2 3 3 2 8 8 6 2 5 7 6 4 6 4 9 6 7 7 3 3 3 4 2 1 5 7 2 2 2 3 1 3 3 3 13 21 80 19 10 6 5 3 3 4 10 20 52 100 17 4 0 2 4 9 12 3 3 3 1 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 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 3 2 1 2 2 2 1 1 2 2 1 4 3 3 2 4 4 3 2 3 4 2 2 3 7 7 6 7 24 13 1 3 3 2 1 2 3 1 1 2 2 1 1 3 4 3 34 41 13 11 11 8 9 12 23 9 5 6 73 47 5 2 2 3 2 1 2 3 2 1 1 3 2 0 1 2 2 0 1 2 2 1 2 3 1 0 2 2 1 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 0 1 2 1 0 1 2 1 0; 1HNMR: 70 70 dt 1H J 9 82 | 68 68 t 1H J 49 | 66 65 dd 1H J 21 83 | 65 65 dt 1H J 8 20 | 44 43 d 2H J 9 | 36 35 m 4H | 35 34 ddd 1H J 36 62 123 | 33 32 t 2H J 52 | 32 31 ddd 1H J 36 62 123 | 30 29 dddd 1H J 7 35 62 136 | 29 28 dddd 1H J 8 35 62 137 | 19 19 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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