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CCOC(=O)Nc1cccc(Nc2ncc(NC(=O)c3[nH]nc(C)c3C)cn2)c1 | ir: 2 2 3 3 3 1 0 1 0 2 3 1 1 2 10 5 11 4 1 2 1 2 1 1 3 7 2 9 6 5 4 3 4 6 5 3 1 1 2 7 2 1 2 2 7 22 19 11 10 3 4 8 14 100 21 7 7 0 1 1 0 0 1 1 4 4 3 8 4 4 1 1 1 1 1 2 1 0 1 1 0 1 1 1 1 1 2 1 0 0 2 1 1 31 4 2 2 3 3 1 3 1 2 12 5 7 7 29 1 2 1 1 1 1 3 3 2 1 2 3 1 1 1 1 1 4 3 1 2 2 1 0 0 1 2 0 1 2 1 4 38 3 18 27 16 30 10 2 34 9 5 7 7 2 9 5 1 2 8 7 2 1 1 3 15 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 3 2 1 2 19 25 3 1 2 2 1 2 1 0 0 0 1 1 0 1 1 1 1 1 1 2 4 10 18 11 70 50 22 13 4 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 98 98 s 1H | 89 88 s 1H | 87 87 s 2H | 76 75 t 1H J 20 | 74 74 dt 1H J 21 71 | 74 73 m 3H | 42 42 q 2H J 64 | 23 22 d 7H J 16 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)C(CCO)OC1(C)C | ir: 7 5 15 9 6 5 4 12 5 8 5 5 7 5 15 6 5 3 4 4 4 4 4 5 4 2 2 2 2 2 3 3 2 2 2 2 2 2 3 3 5 4 2 2 2 2 2 3 3 2 2 3 3 2 3 3 3 3 2 3 2 3 4 3 3 2 2 2 2 2 3 2 3 3 2 4 2 2 2 3 2 2 3 2 3 2 2 5 4 3 21 9 13 22 7 4 2 5 3 4 4 4 4 4 2 3 5 7 5 6 5 4 3 5 3 5 4 5 5 5 11 6 5 3 6 4 2 3 9 5 14 18 5 7 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 0 29 100 3 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 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 2 2 2 2 2 2 2 2 2 2 2 2 2 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 2 4 3 3 3 4 11 23 7 4 3 3 2 3 5 8 39 40 7 5 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 40 39 dt 1H J 47 71 | 39 38 q 1H J 76 | 38 37 dq 1H J 58 116 | 37 36 dq 1H J 59 117 | 33 33 t 1H J 58 | 20 19 dtd 1H J 46 59 141 | 18 16 m 3H | 16 16 s 2H | 15 15 dddd 3H J 28 45 57 121 | 15 14 m 17H | 14 13 m 2H | 12 11 ddt 2H J 61 86 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]cc(I)c2c1 | ir: 7 6 5 5 4 3 3 7 5 3 6 12 24 3 1 4 5 3 13 10 13 12 2 3 4 4 1 4 4 2 2 6 6 3 2 4 12 12 2 10 30 15 3 4 4 2 4 7 16 7 5 5 16 7 3 4 3 1 4 4 3 2 3 3 4 10 4 4 5 9 8 12 5 5 40 47 5 4 4 3 2 3 7 11 8 11 11 12 19 19 22 6 1 2 4 3 1 3 7 5 2 3 8 7 22 19 8 5 1 8 7 5 100 37 7 4 4 15 12 8 4 6 5 3 3 6 12 16 1 7 6 3 2 4 6 4 6 12 6 2 2 3 4 2 4 6 4 3 5 5 15 40 8 6 4 1 2 5 4 0 11 30 9 2 3 3 2 1 4 8 3 1 3 4 9 7 8 6 2 1 3 6 5 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 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 3 2 3 3 2 3 3 3 2 3 5 18 31 19 4 27 53 51 40 19 10 18 7 4 3 5 6 3 2 3 3 3 2 3 4 4 7 24 15 6 5 8 13 22 12 8 6 3 3 4 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 91 91 d 1H J 64 | 82 81 ddd 2H J 7 16 92 | 78 77 d 1H J 64 | 75 74 d 1H J 78 | 74 74 m 1H | 74 74 s 1H | 39 39 s 3H | 30 29 m 1H | 14 13 m 2H | 11 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(O)c(N=Nc2ccc(I)cc2C)c1 | ir: 2 1 1 1 0 2 4 15 3 5 8 7 2 4 1 2 1 2 2 1 0 1 3 1 0 0 0 0 0 1 2 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 4 4 5 6 2 0 0 0 1 2 3 2 4 3 1 2 2 1 2 2 2 1 1 1 1 2 3 9 4 10 3 0 1 1 16 12 1 1 1 2 26 25 3 1 1 0 0 1 1 2 2 1 1 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 2 3 1 0 1 1 5 10 2 2 0 0 7 10 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 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 2 0 5 18 10 4 2 0 2 1 6 100 6 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 77 77 dd 1H J 22 73 | 76 76 dd 1H J 7 22 | 75 74 d 1H J 72 | 73 73 m 1H | 71 71 m 1H | 69 69 d 1H J 78 | 24 24 s 3H | 24 24 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)S(=O)(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1 | ir: 7 10 16 9 10 15 13 6 8 11 29 11 7 23 10 6 15 12 7 7 3 8 7 11 12 11 7 5 22 46 21 19 19 18 22 6 8 12 20 2 3 8 6 1 3 5 4 2 4 6 4 4 9 13 20 19 23 70 37 15 5 6 6 2 4 4 6 13 17 7 3 2 5 7 3 2 3 4 2 1 4 4 2 2 5 7 56 64 16 9 5 4 5 3 1 2 5 5 7 7 19 22 82 14 12 4 5 7 15 14 8 3 4 3 1 3 5 7 5 25 9 11 6 9 11 26 8 10 7 12 17 22 13 5 2 4 4 2 3 6 6 8 19 7 4 3 3 3 6 7 19 95 87 100 40 8 4 4 3 5 3 0 2 5 3 0 2 5 2 0 2 4 2 0 2 4 2 0 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 1 3 3 1 1 3 3 1 2 3 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 2 2 3 3 1 2 4 3 1 2 6 7 5 3 4 4 1 3 6 3 3 12 9 11 19 31 11 40 74 16 13 6 4 4 4 4 3 5 5 2 2 3 4 3 3 5 5 8 6 7 11 19 41 63 58 96 34 11 7 3 2 4 3 1 2 4 3 1 2 4 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 77 76 m 2H | 76 75 s 1H | 73 72 m 2H | 65 65 s 1H | 33 32 p 1H J 80 | 15 14 s 8H | 13 13 d 7H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nnn(-c2ccc(F)cc2)c1C | ir: 17 5 13 5 4 4 10 17 26 5 0 18 9 2 2 10 5 4 2 3 4 2 1 3 5 2 2 9 5 2 2 4 4 2 5 3 4 2 2 4 3 1 2 4 3 1 2 4 4 1 2 7 4 0 100 20 5 5 9 4 3 3 2 4 2 1 3 6 7 12 4 5 3 9 14 9 6 3 3 3 2 2 3 4 2 2 9 3 2 2 3 4 18 3 3 3 2 2 4 3 1 6 6 4 2 3 4 3 2 3 4 3 1 3 1 63 3 9 13 13 12 11 22 60 50 4 4 5 3 3 4 3 4 3 63 3 1 4 5 1 33 5 5 0 0 7 8 71 6 16 77 16 10 8 2 4 3 2 2 3 3 2 2 3 2 2 3 3 2 2 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 3 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 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 4 4 3 2 2 3 3 2 3 4 4 4 13 12 14 21 16 24 53 15 6 6 4 5 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 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 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; 1HNMR: 75 75 m 2H | 72 71 m 2H | 39 39 s 3H | 29 29 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCC(C)(C)CNC | ir: 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 6 3 8 17 28 21 11 4 2 2 3 4 3 5 5 5 3 17 8 9 5 4 3 3 3 2 6 4 1 1 1 3 6 5 5 2 2 7 11 3 2 1 1 1 2 1 1 2 2 3 2 3 3 3 2 1 1 1 1 2 2 0 1 3 2 0 2 4 5 13 73 8 100 20 6 1 2 2 3 3 2 2 2 1 2 3 3 3 4 4 3 3 9 10 4 11 6 2 3 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 1 1 1 1 1 1 1 1 1 3 2 1 5 2 2 1 2 2 2 2 2 2 3 2 2 3 2 2 2 2 1 1 4 17 67 79 50 13 4 3 2 2 1 1 1 2 2 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; 1HNMR: 25 25 d 4H J 48 | 24 24 d 6H J 46 | 16 15 h 2H J 47 | 9 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(CC)sc2n1 | ir: 1 2 1 3 1 5 2 2 4 5 8 7 2 1 0 2 1 3 2 1 1 1 0 1 2 1 2 1 1 1 6 4 4 2 1 1 1 1 1 1 1 1 2 4 5 3 2 2 2 5 3 4 6 13 5 5 5 1 4 7 4 2 1 1 1 1 1 1 1 1 0 1 1 2 2 1 2 1 1 1 0 0 0 0 0 0 1 1 5 5 2 2 2 3 2 2 2 2 2 2 2 2 1 1 0 1 1 1 0 1 3 2 10 4 3 5 2 6 10 9 6 4 10 3 2 1 3 2 1 3 7 4 3 2 1 1 1 4 2 1 2 3 4 14 11 3 3 0 1 5 100 31 2 1 1 2 1 2 3 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 11 6 4 2 1 1 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 69 d 1H J 9 | 39 38 m 4H | 37 36 m 4H | 29 28 qd 2H J 9 68 | 27 27 t 2H J 63 | 18 17 qt 2H J 61 83 | 15 14 s 7H | 13 13 t 3H J 68 | 11 10 t 3H J 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2c(Cl)nc(C)nc12 | ir: 1 1 5 1 5 2 1 2 3 1 5 1 0 2 7 5 1 0 1 0 1 4 3 1 0 1 1 0 0 2 5 11 2 0 0 2 1 0 0 1 1 0 0 1 3 16 5 1 1 1 1 1 2 3 14 1 1 1 1 3 7 1 1 1 2 6 2 6 3 1 5 2 0 0 2 1 2 1 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 4 4 2 1 0 1 1 1 0 1 2 3 3 6 2 1 4 3 8 14 5 1 3 4 1 2 4 3 3 3 10 71 3 0 1 1 1 2 36 9 1 5 32 2 3 2 0 61 3 0 9 100 7 1 1 2 0 1 21 6 0 4 11 2 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 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 2 7 3 3 12 23 6 2 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 dd 1H J 11 97 | 82 81 dd 1H J 12 87 | 76 75 dd 1H J 87 96 | 39 39 s 3H | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccn2c(CC(=O)O)c(-c3ccc(Cl)c(Cl)c3)nc2c1 | ir: 3 2 2 5 5 5 1 7 5 3 7 7 10 6 5 8 7 5 9 6 7 39 59 40 19 6 5 5 4 2 1 4 3 1 3 4 4 2 2 4 5 1 2 4 3 0 3 4 2 0 4 15 12 25 19 7 3 1 3 5 2 2 4 5 3 1 4 7 5 6 5 4 5 3 13 12 9 10 92 53 10 4 5 7 3 4 3 5 6 7 15 12 2 5 4 3 2 2 3 3 2 4 4 3 1 2 3 2 1 2 3 2 2 3 3 2 1 2 5 4 5 6 5 4 4 6 7 9 5 4 7 4 22 4 3 2 4 6 4 3 3 5 12 13 7 6 6 16 13 5 3 2 4 7 7 3 2 3 2 0 2 3 4 1 1 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 4 4 2 3 2 3 2 3 6 6 14 15 13 33 13 41 6 12 4 6 9 100 98 53 51 4 1 3 3 2 1 3 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 3 1 2 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1; 1HNMR: 83 82 d 1H J 76 | 76 76 d 1H J 21 | 76 75 d 1H J 87 | 75 74 dd 1H J 22 86 | 72 72 p 1H J 16 | 66 66 dp 1H J 10 75 | 39 39 s 2H | 24 23 t 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1CCCC(O)C1 | ir: 4 10 2 5 5 2 4 3 4 3 2 3 2 1 2 1 1 2 1 1 3 3 2 2 12 8 20 40 10 75 10 10 15 4 18 2 6 6 5 1 1 2 2 0 1 2 1 1 1 2 1 0 1 3 2 4 4 2 1 1 2 2 3 3 2 1 2 1 4 4 2 1 2 2 2 2 4 4 3 2 4 3 5 4 11 16 30 9 10 10 8 6 3 5 2 4 5 5 5 2 2 3 2 3 3 4 9 8 8 6 7 9 14 4 5 6 3 5 8 6 4 2 9 4 3 2 2 5 6 7 6 15 6 3 3 5 1 1 1 1 1 1 2 8 11 100 87 10 16 3 9 4 2 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 2 3 2 4 3 4 5 3 4 4 5 4 8 7 19 14 22 4 3 3 2 2 4 4 10 11 13 17 7 5 2 4 1 1 1 1 1 1 2 3 5 31 42 20 25 8 3 2 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 49 48 d 1H J 71 | 38 37 m 2H | 31 31 d 1H J 49 | 19 19 dt 1H J 65 141 | 18 14 m 8H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=S)C(c1ccccc1)C1CCCCC1 | ir: 1 1 0 0 0 0 0 0 0 0 1 1 1 1 2 0 1 0 0 1 1 1 2 5 21 7 10 13 6 1 2 3 2 1 1 3 2 3 6 2 2 0 1 2 3 0 1 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 2 1 1 0 0 1 1 1 1 0 0 1 1 0 0 0 1 1 1 0 2 2 1 0 1 1 1 1 1 1 1 1 0 0 1 0 1 2 2 1 1 4 2 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 4 2 1 0 0 1 0 3 3 3 2 1 0 0 1 0 1 4 3 4 2 13 100 14 1 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 2 1 4 5 5 2 2 1 0 0 0 1 1 0 1 1 0 1 1 1 5 5 1 1 0 0 0 1 1 0 2 2 1 7 100 10 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; 1HNMR: 74 73 m 1H | 73 73 s 4H | 69 68 s 1H | 35 34 dt 1H J 8 80 | 21 20 dp 1H J 68 81 | 17 16 m 2H | 16 15 m 2H | 15 13 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)OCC1CCCN(C(=O)OCc2ccccc2)C1 | ir: 34 13 31 45 24 10 11 25 17 28 9 10 9 6 4 7 4 5 4 4 4 7 4 3 2 3 3 3 6 7 6 8 6 7 12 12 7 6 15 21 87 9 4 10 6 5 6 8 16 11 12 4 4 5 5 7 9 23 24 6 5 4 4 3 12 13 27 9 15 31 20 29 50 14 7 17 16 7 8 6 5 5 4 4 4 6 11 54 100 42 9 5 3 4 4 4 7 6 14 15 48 26 22 10 4 8 10 11 11 4 6 7 22 9 3 4 8 19 29 38 29 26 33 14 6 7 13 11 4 6 5 3 6 8 39 23 19 8 6 6 5 9 8 26 5 5 7 7 4 0 38 34 5 6 4 0 2 4 3 1 3 4 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 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 4 10 5 4 4 5 7 9 6 5 4 8 5 7 24 28 64 15 45 49 26 15 10 3 3 4 3 3 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 74 73 m 5H | 52 51 s 2H | 40 40 dd 1H J 62 119 | 38 37 m 2H | 36 35 ddd 1H J 37 64 123 | 35 34 dd 1H J 51 115 | 34 33 ddd 1H J 37 63 122 | 30 30 s 2H | 23 22 dqd 1H J 51 64 116 | 19 17 m 2H | 17 16 ddtd 1H J 37 63 87 127 | 15 14 ddt 1H J 64 91 129 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CN(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C | ir: 12 13 9 5 3 3 4 2 1 8 7 5 1 4 3 3 3 3 7 7 1 3 3 2 1 3 3 2 4 5 17 30 35 29 20 10 14 19 17 6 8 4 4 5 2 3 3 1 4 4 4 3 3 2 2 2 3 4 2 0 2 3 4 3 5 2 2 1 3 4 4 3 5 5 5 5 2 3 1 1 2 3 2 1 2 3 2 4 5 2 1 2 3 2 2 2 2 8 9 10 11 4 1 1 5 3 3 2 5 3 1 4 10 7 0 3 7 10 10 11 8 22 25 14 8 5 2 7 5 12 10 10 10 4 8 6 6 2 2 3 3 5 10 100 68 10 5 5 5 43 22 5 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 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 2 1 1 1 2 2 1 1 3 5 4 3 5 4 2 3 3 3 3 2 8 7 23 29 10 3 2 2 2 1 1 1 2 1 0 1 2 2 2 2 2 1 1 2 2 1 0 4 7 9 52 33 9 3 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2; 1HNMR: 53 53 d 1H J 77 | 44 43 dq 1H J 62 77 | 42 41 q 2H J 66 | 40 39 m 2H | 29 29 s 3H | 14 14 s 8H | 14 13 d 3H J 62 | 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. |
O=C(O)CCSc1ccccc1 | ir: 1 2 3 2 3 5 3 8 8 7 8 20 19 15 10 8 5 6 12 11 31 46 32 43 26 12 9 7 5 7 8 3 4 3 3 5 8 8 22 14 50 22 11 3 6 3 6 2 5 5 4 4 2 4 2 3 2 3 2 2 2 2 2 2 2 4 9 6 8 1 2 2 2 6 4 9 19 49 66 32 95 12 4 5 12 10 2 2 3 3 2 2 3 4 4 3 4 9 2 6 4 6 6 6 7 28 24 35 15 4 2 3 4 3 3 7 3 9 8 22 15 9 1 5 6 4 5 3 8 6 9 7 7 27 6 13 9 2 0 13 29 80 95 85 16 17 13 4 6 4 7 3 4 3 2 1 2 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 2 2 2 3 3 4 4 6 4 3 5 3 4 7 5 11 30 30 54 30 100 28 10 8 4 5 3 24 39 58 12 5 2 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 m 3H | 73 72 m 2H | 31 30 t 2H J 65 | 25 25 t 2H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(NC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)c1ccccc1 | ir: 5 5 3 2 2 2 1 1 3 3 5 4 3 2 1 1 6 2 1 0 0 0 1 0 0 0 0 0 2 1 1 2 3 2 1 1 2 1 5 4 23 7 8 4 2 6 3 1 1 2 2 1 2 4 8 5 2 5 1 1 3 1 7 8 2 3 11 4 2 2 1 2 2 4 2 1 3 7 12 3 0 1 1 1 15 4 17 39 9 23 2 3 3 2 2 1 1 8 10 14 5 3 12 7 3 4 9 8 3 5 12 7 5 6 5 2 2 4 10 4 7 2 2 1 3 1 1 1 1 1 1 3 5 4 2 19 2 1 1 1 0 1 5 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 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 1 1 1 1 0 1 1 1 2 1 1 1 1 1 1 2 4 3 1 3 17 9 2 1 1 2 1 2 99 3 3 1 1 1 1 0 1 2 1 2 4 12 100 2 0 1 1 1 0 1 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; 1HNMR: 80 79 tt 1H J 13 73 | 78 77 dq 2H J 16 88 | 75 74 m 2H | 52 52 d 1H J 93 | 39 38 hept 1H J 33 | 33 32 m 1H | 25 24 tddd 1H J 18 26 46 71 | 19 18 m 4H | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | ir: 4 7 7 17 3 8 9 11 11 12 15 6 3 4 11 10 3 3 4 3 3 4 2 6 5 4 3 3 3 11 4 2 1 1 3 2 3 2 1 1 0 1 1 2 3 3 2 1 3 4 3 3 4 6 34 14 6 1 2 2 2 3 7 3 4 8 8 4 6 15 8 8 11 10 4 1 3 3 3 2 1 0 15 22 8 6 2 3 3 4 0 5 5 5 17 6 0 8 11 11 9 4 2 6 7 9 9 27 17 20 7 3 3 3 3 4 5 4 15 4 4 3 5 4 10 12 9 8 8 2 12 8 2 1 1 1 1 1 1 1 1 1 0 2 2 29 8 2 1 18 92 100 23 41 20 11 5 3 3 2 1 1 2 23 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 3 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 3 2 4 4 6 4 2 5 2 2 2 1 11 16 7 14 45 24 5 3 1 1 2 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 75 74 dd 1H J 22 121 | 72 71 dd 1H J 22 80 | 70 70 dd 1H J 47 80 | 50 49 tdd 1H J 13 32 44 | 41 41 dd 1H J 13 122 | 39 38 ddd 2H J 37 114 163 | 36 36 m 4H | 36 35 dd 1H J 45 111 | 29 28 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(=O)C(c1ccccc1)c1ccccc1)OCCCc1ccncc1 | ir: 2 2 1 1 2 1 0 11 6 5 4 4 3 1 2 1 2 2 4 5 8 18 14 4 2 1 1 3 4 6 13 14 8 6 11 6 4 9 9 19 20 11 14 5 5 6 4 4 3 2 4 5 7 6 7 7 15 47 41 37 27 38 9 7 11 4 4 7 12 11 7 10 15 11 4 6 2 3 5 6 3 2 4 1 2 2 1 2 22 9 7 4 2 3 2 4 7 5 5 2 2 1 1 1 1 1 2 2 1 2 4 14 4 3 2 2 2 4 3 3 4 4 3 3 4 3 3 2 3 2 2 2 3 3 6 37 8 2 2 2 1 3 9 19 16 18 19 15 13 100 22 97 21 6 3 2 2 3 3 41 17 7 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 3 2 2 2 2 3 3 4 8 10 8 24 89 44 19 7 2 4 2 2 1 2 2 2 2 1 2 1 1 2 1 1 2 2 3 2 19 27 23 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 m 2H | 77 77 s 1H | 75 74 m 4H | 74 73 m 6H | 72 71 dt 2H J 9 48 | 50 50 d 1H J 12 | 42 41 t 2H J 65 | 28 27 tt 2H J 8 85 | 20 19 tt 2H J 65 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(I)ccc1OCC1CN(Cc2ccccc2)CCO1 | ir: 0 2 1 2 5 2 6 4 2 2 3 5 5 4 3 2 1 5 1 3 4 3 6 8 6 2 2 3 3 7 28 7 6 5 4 4 4 6 14 100 70 24 12 14 7 1 2 3 9 6 6 6 15 25 55 22 11 11 8 3 2 4 6 19 11 6 16 29 66 14 6 4 3 3 7 16 8 14 14 10 37 34 7 7 3 3 6 21 21 26 7 2 2 2 4 4 2 6 6 6 8 5 4 5 2 1 2 1 2 1 1 1 0 2 3 5 2 3 2 3 4 3 2 2 2 3 2 3 4 5 8 2 2 9 14 35 16 3 3 1 1 12 55 22 5 2 4 5 17 19 2 6 21 3 3 1 1 1 1 1 3 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 0 1 1 1 1 1 1 3 2 2 3 2 2 4 3 3 17 15 35 53 85 74 12 4 3 2 4 2 1 3 1 1 1 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 dd 1H J 21 83 | 73 72 m 5H | 72 72 d 1H J 21 | 67 67 d 1H J 84 | 43 42 m 1H | 41 40 m 2H | 39 39 s 2H | 39 38 ddd 1H J 32 59 103 | 37 37 ddd 1H J 32 59 103 | 36 35 m 1H | 35 35 d 1H J 127 | 30 29 m 1H | 27 27 m 2H | 23 23 ddd 1H J 32 59 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CCNc1nnc(-c2ccccc2)c(C)n1 | ir: 4 2 6 4 2 3 2 2 3 7 13 21 5 7 4 3 5 4 4 2 1 2 1 2 1 1 1 3 2 4 3 10 5 2 2 2 5 2 1 2 4 8 6 1 2 1 1 2 2 0 14 28 9 3 4 2 1 2 2 1 3 2 2 2 2 1 1 2 8 5 2 4 2 3 2 2 2 2 2 2 3 1 2 3 3 11 3 2 2 1 1 2 3 1 1 1 1 1 1 2 2 3 3 4 2 2 0 1 2 5 5 3 2 2 2 2 3 3 3 4 9 3 6 3 5 5 4 4 2 4 1 2 5 11 12 3 8 8 6 3 4 1 1 1 10 3 3 10 32 20 17 9 3 2 2 1 1 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 3 5 5 4 4 15 10 3 2 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 2 3 3 4 5 14 100 39 4 4 2 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 77 76 m 2H | 75 74 m 2H | 74 73 ddt 1H J 14 66 81 | 59 58 t 1H J 46 | 37 36 td 2H J 46 63 | 29 28 t 2H J 63 | 27 26 m 7H | 11 11 t 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCNc1cccc(CC(=O)O)c1 | ir: 15 23 39 19 16 15 18 14 18 11 12 11 8 12 12 21 5 8 17 14 36 50 20 34 4 13 8 3 7 5 7 9 7 4 2 1 2 1 2 1 1 2 4 9 17 9 7 6 18 9 3 1 3 2 3 3 3 1 2 3 2 3 3 4 1 2 2 6 9 12 5 7 9 5 6 17 22 29 100 39 19 15 11 8 5 2 6 3 4 14 18 13 3 8 2 2 3 4 3 3 9 14 9 5 8 7 18 11 2 2 5 5 3 2 4 5 6 20 6 12 14 12 6 8 6 7 3 4 9 5 9 6 3 4 9 10 20 6 18 18 27 63 75 58 27 15 6 8 3 2 2 2 13 23 6 11 18 5 2 1 3 4 46 10 3 3 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 3 2 2 3 2 4 3 11 10 8 13 8 7 29 74 19 4 8 8 4 9 10 4 50 48 11 7 2 1 2 1 2 2 3 6 7 18 38 65 45 65 23 4 4 2 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 t 1H J 78 | 70 70 ddq 1H J 10 20 77 | 68 67 tt 1H J 9 20 | 67 66 ddd 1H J 12 21 81 | 59 58 ddt 1H J 49 100 169 | 53 53 m 1H | 53 52 dq 1H J 12 171 | 43 42 t 1H J 52 | 40 39 tt 2H J 14 50 | 36 35 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOC(CN(C)S(=O)(=O)c1cc(C=O)sc1NC(=O)OC(C)(C)C)c1ccc(F)cc1 | ir: 49 18 5 9 11 13 8 7 12 22 7 13 6 14 13 17 12 8 8 6 5 7 5 5 5 4 4 7 6 4 4 5 15 9 13 41 6 4 4 18 5 4 4 4 4 4 4 7 13 8 8 4 12 32 69 73 22 27 16 17 10 9 9 6 19 39 22 57 21 16 22 27 8 15 12 11 10 19 13 6 7 9 42 9 10 20 35 21 3 6 9 28 20 10 11 19 26 9 16 8 38 9 4 6 28 4 4 3 4 4 6 4 3 5 6 12 22 8 8 6 8 6 5 5 4 7 6 10 7 13 9 7 5 8 13 4 3 3 3 3 3 3 3 3 4 6 13 34 24 20 55 0 17 40 83 44 15 34 7 4 4 5 4 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 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 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 4 3 3 3 3 3 3 3 4 3 3 3 4 4 4 12 6 4 3 3 5 5 3 4 6 6 5 8 13 30 6 40 100 13 39 9 8 7 6 5 4 4 3 5 4 3 4 3 3 4 5 3 13 20 20 10 35 41 14 22 5 5 6 4 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 99 99 s 1H | 86 86 s 1H | 77 77 s 1H | 74 73 ddt 2H J 7 36 71 | 71 70 m 2H | 50 49 m 1H | 46 45 d 1H J 31 | 45 44 d 1H J 31 | 36 35 dd 1H J 48 130 | 34 33 m 4H | 29 29 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]nc(-c2ccc(Cl)cc2)n1Cc1cccc(F)c1 | ir: 2 1 1 2 2 2 1 2 3 2 12 5 1 1 1 1 1 1 1 2 5 2 1 1 1 1 1 1 1 2 3 2 1 1 2 8 7 8 2 0 9 1 1 1 2 1 8 5 8 4 20 8 4 2 1 3 3 12 7 1 2 1 1 2 1 4 12 8 6 7 3 1 1 1 2 1 1 1 1 1 2 3 3 3 2 1 2 4 7 5 1 1 1 1 1 1 1 1 4 2 1 1 4 5 51 7 2 1 2 1 1 4 2 4 2 1 6 4 3 2 2 16 1 2 7 4 10 2 2 1 1 1 2 2 21 2 2 2 1 1 11 2 1 1 1 1 1 2 14 18 3 6 16 2 10 2 1 2 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 2 2 3 3 2 21 100 34 12 2 1 2 2 3 1 1 1 1 1 1 1 1 2 3 48 25 0 2 2 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; 1HNMR: 94 94 s 1H | 78 77 m 2H | 75 74 m 2H | 74 73 td 1H J 50 78 | 73 72 ddq 1H J 11 21 79 | 71 70 m 2H | 52 51 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2 | ir: 1 3 11 3 1 2 2 1 1 4 2 4 0 2 2 1 0 2 3 2 3 4 7 4 1 1 2 2 2 1 2 2 2 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 3 2 2 3 3 11 20 5 21 17 20 3 4 1 2 3 2 1 2 6 8 21 4 27 5 1 4 1 1 1 2 21 2 1 1 1 1 2 1 11 2 2 2 3 1 1 2 2 28 21 4 2 1 1 2 4 5 2 4 9 4 8 3 4 6 3 5 5 3 7 4 2 1 2 2 2 3 1 1 1 1 2 3 1 1 1 2 3 0 2 2 10 3 1 7 2 5 14 1 53 0 3 2 1 0 9 100 5 38 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 1 1 2 5 2 2 3 2 1 1 2 2 11 6 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 7 17 21 40 5 4 3 1 1 1 1 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 53 53 s 2H | 30 30 m 2H | 29 28 m 2H | 28 26 m 4H | 19 17 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CNC1CCc2cccc(O)c21 | ir: 3 3 1 3 4 3 2 3 4 3 3 4 5 4 3 10 4 8 21 5 25 6 17 86 23 5 6 14 7 16 26 72 60 100 11 13 8 5 5 6 4 2 4 3 7 56 24 41 12 6 19 6 4 1 2 7 3 0 3 9 7 5 6 7 3 1 3 5 7 16 29 8 9 3 4 5 2 3 3 3 3 4 32 5 2 2 6 7 10 8 24 14 3 7 18 37 8 6 15 6 2 3 6 8 13 36 14 9 41 10 20 8 3 4 10 11 3 4 5 3 1 6 8 6 7 5 5 2 2 3 4 3 3 5 7 12 5 4 4 22 29 20 55 6 3 7 5 1 7 3 3 2 3 5 7 29 31 25 3 1 2 4 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 5 3 3 3 3 5 4 4 6 4 4 20 47 20 28 26 71 8 4 4 7 3 1 3 3 2 2 3 4 2 1 7 8 5 19 29 73 17 3 4 4 2 2 3 3 2 2 3 3 1 2 4 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 82 82 dd 1H J 17 70 | 78 77 m 1H | 71 70 dd 1H J 80 89 | 70 70 dq 1H J 9 82 | 67 66 m 2H | 57 56 dtd 1H J 17 42 77 | 30 29 dddd 1H J 9 58 75 148 | 29 28 dddd 1H J 8 58 75 148 | 24 23 dddd 1H J 42 59 77 133 | 21 20 dddd 1H J 42 58 75 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(N2C(=O)N(Cc3ccnc(Nc4cncnc4)c3)C(C)(C)C2=O)cc1 | ir: 2 4 1 2 4 10 7 3 1 4 2 2 3 3 2 3 3 9 4 4 6 7 6 6 5 20 6 18 24 11 10 21 8 5 18 36 49 21 7 12 13 16 4 5 13 61 23 21 9 0 3 4 4 1 8 11 6 3 6 5 5 5 7 7 8 6 2 4 6 6 5 3 5 6 8 3 3 3 2 3 3 8 3 2 2 1 8 4 4 13 8 3 3 1 2 3 4 2 4 4 5 2 4 13 46 4 1 2 5 6 6 56 6 11 3 1 1 3 5 6 4 4 8 8 4 4 4 3 9 4 9 4 8 8 6 2 7 3 3 2 1 2 1 6 34 11 3 9 100 20 14 23 26 12 9 37 70 10 2 2 8 6 3 3 2 2 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 2 2 1 2 1 1 1 1 1 2 2 4 6 9 12 14 25 11 13 5 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 9 11 57 34 12 2 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0; 1HNMR: 89 88 t 1H J 16 | 88 88 d 2H J 17 | 86 86 s 1H | 82 82 d 1H J 47 | 72 72 m 2H | 72 71 m 2H | 70 70 dt 1H J 9 19 | 67 67 ddt 1H J 9 19 46 | 51 51 d 2H J 9 | 15 14 s 5H | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CNc2cc(Cl)c(F)cc2N1 | ir: 6 9 21 10 7 5 3 11 7 5 5 5 5 4 4 4 4 5 5 4 4 9 6 10 28 7 5 5 6 8 100 9 6 5 5 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 6 7 5 4 5 4 4 5 5 4 4 4 4 4 5 6 14 10 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 4 4 4 6 5 5 5 4 10 10 5 4 4 5 5 5 5 5 4 5 5 5 4 4 4 5 5 6 7 6 5 4 4 5 4 5 5 5 4 4 5 6 9 7 6 6 3 3 8 30 50 10 5 4 4 4 6 6 3 4 7 9 0 90 99 2 10 6 1 4 7 5 2 7 6 4 3 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 4 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 8 11 5 5 4 5 4 4 5 5 5 4 4 5 5 6 6 5 4 5 6 6 7 9 17 39 30 6 8 7 7 5 6 5 4 4 5 5 4 5 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 90 90 s 1H | 74 73 d 1H J 121 | 71 71 d 1H J 43 | 59 59 t 1H J 50 | 39 38 d 2H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)C(O)C(N)Cc1ccccc1 | ir: 15 15 10 20 17 17 26 8 7 4 5 10 10 13 31 7 4 3 15 16 6 6 9 13 5 7 4 3 5 18 26 14 20 43 47 43 20 13 10 25 52 15 5 4 8 9 6 5 4 3 4 9 17 1 2 2 3 2 2 3 8 8 4 17 33 79 34 12 19 11 6 5 2 8 12 7 5 30 30 42 57 19 17 26 15 4 5 9 31 75 46 11 20 7 6 3 4 6 8 25 1 3 3 3 3 6 3 2 2 2 2 3 3 2 2 2 2 3 3 4 3 7 5 4 14 21 17 8 6 7 13 18 17 45 31 8 4 3 2 2 2 3 9 5 11 25 11 1 1 3 2 7 11 1 2 2 6 31 25 8 2 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 1 2 3 2 2 2 2 3 2 3 3 4 5 2 4 9 11 42 13 6 3 1 3 5 55 69 7 3 3 13 8 19 16 51 44 32 11 5 11 87 86 5 3 3 2 1 3 54 100 7 0 0 3 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 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 0 1 1 1 0 1 1 1 0; 1HNMR: 73 73 m 2H | 73 72 m 3H | 69 69 s 2H | 43 43 d 2H J 68 | 40 40 d 1H J 44 | 38 38 dd 1H J 44 60 | 37 36 td 1H J 61 68 | 30 30 ddt 1H J 9 66 149 | 28 27 ddt 1H J 9 66 147 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@H](CC1CC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(F)ccc1-n1cncn1 | ir: 4 6 5 5 5 3 3 2 2 3 4 5 6 3 2 2 1 1 6 2 4 2 2 3 11 6 5 10 1 4 4 2 7 8 5 24 4 13 20 3 6 14 11 7 17 10 9 8 8 3 2 6 8 21 7 5 3 12 13 1 28 27 13 6 9 7 10 21 7 9 3 2 3 2 4 4 10 8 9 6 10 28 10 3 2 1 4 2 3 4 1 3 9 4 4 4 5 4 3 1 3 3 6 4 3 3 5 3 4 6 12 3 5 8 4 3 3 7 3 6 8 11 9 5 21 11 14 7 3 5 7 10 28 53 28 33 11 13 3 3 1 11 10 6 20 61 26 68 18 16 5 6 4 3 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 5 5 3 3 3 3 4 3 5 11 12 6 11 19 17 6 8 4 2 3 2 0 2 2 3 7 4 32 30 29 17 8 4 2 9 35 100 14 29 10 18 11 5 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 89 89 d 1H J 16 | 83 83 d 1H J 16 | 77 76 m 2H | 72 71 ddt 1H J 9 25 121 | 71 71 ddd 1H J 24 85 101 | 48 47 m 2H | 46 46 d 2H J 68 | 44 44 ddt 1H J 18 36 55 | 38 37 m 1H | 36 35 ddd 1H J 36 54 119 | 35 34 dddd 1H J 17 35 55 119 | 23 22 dddd 1H J 37 52 70 131 | 22 21 ddtd 1H J 37 55 71 125 | 19 18 m 3H | 17 16 ddd 1H J 60 71 141 | 13 12 tp 1H J 62 71 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](N)Cn1ccc2ccc3ncccc3c21 | ir: 0 2 1 1 1 1 2 1 1 1 1 1 2 1 2 9 12 2 1 1 1 1 1 1 1 1 2 2 5 6 1 0 0 3 3 3 2 1 1 3 4 2 1 1 2 0 1 1 1 3 3 3 1 7 5 16 71 26 19 9 4 2 25 71 13 4 4 4 4 1 4 3 4 6 9 9 3 2 6 4 7 3 3 7 3 1 2 7 9 1 3 2 2 1 1 1 2 1 5 3 1 1 2 3 6 8 4 3 3 3 3 2 3 1 1 0 0 1 2 1 2 3 3 5 4 4 5 14 9 6 8 5 3 9 78 33 7 1 6 12 7 3 3 1 1 10 2 6 7 3 3 3 24 15 2 4 29 21 2 0 1 1 1 0 0 1 3 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 3 2 1 1 1 1 2 0 3 2 6 1 11 37 35 36 9 5 3 2 2 1 2 1 2 2 3 11 13 9 3 6 7 7 1 100 23 4 3 3 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 21 41 | 88 87 dd 1H J 20 70 | 81 80 d 1H J 75 | 79 78 dd 1H J 13 73 | 76 76 dd 1H J 42 70 | 72 72 dt 1H J 10 53 | 65 65 m 1H | 40 40 ddd 1H J 8 35 132 | 38 37 ddd 1H J 9 35 134 | 34 33 ht 1H J 34 55 | 17 17 d 2H J 55 | 12 11 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CN(C(=O)OCc2ccccc2)Cc2oc(-c3ccccn3)nc21 | ir: 4 3 9 7 9 17 17 33 14 7 4 7 4 4 9 17 23 18 4 4 4 4 3 5 2 1 1 3 4 3 5 3 2 2 1 7 4 0 13 44 43 19 5 1 1 1 2 1 2 2 3 7 4 11 30 2 2 4 4 0 1 2 1 6 6 6 7 5 11 10 7 2 2 1 1 2 5 4 10 10 2 5 6 5 1 1 1 1 8 28 2 2 1 1 2 6 1 6 7 5 1 3 9 8 4 2 4 8 6 4 3 1 1 2 1 3 7 26 8 11 8 6 7 4 7 23 40 26 11 4 7 3 5 6 6 14 16 8 4 1 1 9 31 17 7 5 4 5 2 2 21 84 10 4 19 2 1 4 28 4 1 0 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 4 4 4 2 2 1 1 5 4 9 15 18 36 100 70 7 11 5 2 2 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 dd 1H J 17 41 | 81 81 dd 1H J 14 97 | 78 77 ddd 1H J 17 71 97 | 74 72 m 6H | 52 51 s 2H | 48 47 d 2H J 59 | 39 39 dd 1H J 43 129 | 37 36 dd 1H J 44 130 | 35 34 qt 1H J 44 68 | 13 13 d 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)C(C)(C)Oc1cc(Cl)cnc1Cl | ir: 2 8 3 5 3 2 1 5 10 19 30 12 9 5 4 8 25 8 2 4 5 3 9 5 4 3 3 6 35 43 12 5 2 4 22 23 7 7 3 16 10 0 5 2 2 1 1 2 1 1 1 2 1 0 3 3 2 0 7 5 3 2 11 12 8 3 5 11 16 13 5 2 1 2 1 1 1 1 2 2 2 18 18 23 5 4 20 27 6 8 5 3 5 3 1 7 3 4 3 6 2 3 21 2 1 1 1 2 1 3 27 4 10 2 5 8 11 5 16 64 18 19 14 4 2 7 57 24 14 13 17 11 5 2 2 1 0 2 3 0 0 3 6 24 10 100 7 6 3 1 1 3 68 25 2 4 2 0 3 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 5 1 1 1 1 1 2 2 3 2 5 33 30 12 6 6 10 3 7 3 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 d 1H J 16 | 73 73 d 1H J 16 | 16 15 s 6H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Cc1ccc(CCl)cc1C(C)C)CN1C[C@@H](C)O[C@@H](C)C1 | ir: 3 2 4 4 2 5 26 8 9 6 6 4 4 2 5 2 2 2 2 1 1 4 15 12 2 1 1 1 1 0 0 0 1 0 3 2 1 1 1 1 4 3 10 18 8 0 2 2 5 14 3 3 3 8 43 27 6 1 3 3 4 3 13 8 13 3 9 3 10 10 3 7 13 4 14 3 15 15 32 100 17 17 36 6 5 3 4 10 17 7 4 2 1 5 18 12 8 7 5 13 10 12 4 7 12 6 4 7 5 5 3 5 1 4 5 1 4 4 6 5 2 7 2 8 6 13 11 9 3 5 5 2 2 1 1 2 3 4 4 1 1 1 1 1 1 1 10 4 2 3 9 4 2 0 20 3 3 1 1 1 0 1 5 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 1 1 0 0 1 1 1 1 3 6 2 1 2 3 2 2 3 3 5 6 10 15 13 37 21 15 77 11 6 4 3 2 2 2 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 dq 1H J 9 20 | 72 71 ddt 1H J 9 19 77 | 71 71 dt 1H J 9 76 | 46 46 t 2H J 9 | 39 38 qdt 2H J 17 44 65 | 31 30 heptd 1H J 9 69 | 30 29 ddd 1H J 8 82 146 | 29 28 dd 2H J 18 115 | 27 25 m 2H | 25 25 dd 2H J 45 116 | 24 23 dd 1H J 62 113 | 21 20 qt 1H J 62 82 | 13 13 dd 6H J 34 69 | 12 12 d 6H J 68 | 10 9 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(CC(=O)OC(C)(C)C)Cc1cc(C)c2[nH]ncc2c1 | ir: 16 6 3 4 3 7 11 5 27 34 44 12 22 26 100 11 11 2 1 3 3 2 3 15 6 11 7 4 2 4 47 3 7 10 2 2 1 6 7 1 3 40 5 6 8 8 10 15 3 2 1 2 2 1 1 1 3 3 1 3 6 8 15 11 2 5 16 14 10 5 2 3 3 2 9 8 4 2 2 1 1 1 1 1 3 59 10 2 1 1 2 2 7 5 4 3 10 10 11 7 21 12 8 4 11 15 5 26 1 11 7 15 90 6 4 5 13 16 19 12 53 55 20 15 19 4 9 19 19 14 14 8 10 6 2 4 3 3 3 3 2 3 7 54 28 20 34 4 1 2 2 0 1 2 1 12 2 2 11 2 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 2 2 2 4 5 5 7 3 6 6 2 5 7 8 3 5 15 65 13 8 30 5 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 3 12 6 24 37 32 7 1 2 2 3 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 83 82 d 1H J 18 | 74 74 tt 1H J 9 16 | 71 71 dd 1H J 12 19 | 36 36 s 3H | 34 33 p 1H J 80 | 31 30 ddt 1H J 9 82 132 | 29 28 m 3H | 26 25 dd 1H J 77 165 | 25 24 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. |
CCOC(=O)CCc1c(C)nc(COC)nc1Cl | ir: 7 5 2 6 8 2 3 2 3 4 4 3 2 5 3 3 4 12 5 1 3 3 2 2 3 4 4 5 2 5 6 2 2 1 1 3 5 25 7 20 19 22 9 8 5 7 8 6 4 2 2 4 3 2 5 3 2 4 1 1 3 5 3 5 7 11 5 22 6 14 4 2 2 11 7 4 2 2 2 2 0 0 1 1 0 0 1 1 1 1 1 2 4 1 2 1 3 2 2 3 2 4 3 2 1 1 1 2 4 4 2 4 10 5 45 15 7 4 6 10 7 10 4 3 2 8 6 8 3 9 6 5 2 13 9 12 12 3 2 4 5 2 6 49 21 16 9 7 61 100 5 1 1 2 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 3 2 2 4 7 7 3 2 3 2 2 4 6 25 9 3 1 2 1 1 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 45 45 s 2H | 42 41 q 2H J 66 | 34 34 s 3H | 32 31 dd 2H J 91 97 | 29 29 m 2H | 24 24 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. |
c1ccc(CNCCCOCCOCCCOc2ccccc2)cc1 | ir: 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 3 1 2 1 2 2 1 1 0 0 0 1 1 6 7 2 2 1 1 1 1 1 8 10 12 12 6 4 1 3 2 3 1 1 2 2 2 2 1 1 5 5 6 1 1 1 1 1 1 2 5 6 7 10 3 2 4 2 2 1 0 1 3 3 1 1 0 0 1 0 0 1 1 3 1 1 1 1 1 2 1 2 2 1 1 0 1 1 0 0 1 1 0 1 1 3 4 7 30 12 5 3 1 1 3 1 2 1 2 1 2 1 2 4 4 5 3 2 2 10 1 1 1 1 1 2 4 3 5 3 2 1 1 1 2 5 3 2 1 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 2 2 1 1 1 1 1 1 6 9 3 13 100 18 5 2 1 1 1 1 0 1 1 0 1 1 0 1 1 1 4 7 36 19 3 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 72 m 8H | 70 70 tt 1H J 14 75 | 69 68 m 2H | 41 40 t 2H J 67 | 39 38 dt 2H J 9 55 | 36 36 s 3H | 36 36 t 2H J 65 | 35 35 t 2H J 59 | 31 30 p 1H J 53 | 28 28 td 2H J 50 59 | 21 20 p 2H J 66 | 18 17 p 2H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C(NCCCSc1ccccc1)NCCCc1c[nH]cn1 | ir: 4 4 3 3 3 3 3 6 7 13 8 4 4 4 8 2 2 3 4 5 1 4 3 4 5 4 4 6 5 18 18 8 11 11 17 11 9 12 28 18 28 26 18 41 17 14 7 1 5 3 4 2 2 3 2 1 2 4 2 0 2 7 6 4 2 5 3 3 6 5 5 2 10 8 5 3 4 6 7 4 4 3 2 10 66 6 25 52 20 14 6 15 16 20 22 19 13 9 6 6 7 6 3 11 23 8 7 21 38 67 95 33 24 22 28 34 27 21 46 23 24 22 36 27 40 18 12 8 6 6 10 4 7 4 34 8 4 3 3 3 8 17 29 15 7 6 10 14 13 11 7 14 8 8 17 9 5 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 3 3 6 9 20 21 19 11 9 12 10 6 9 8 68 100 52 58 100 51 90 32 22 10 13 6 8 11 13 42 18 9 20 21 19 24 20 23 29 26 13 1 1 4 4 1 1 2 2 1 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 77 76 dd 1H J 17 60 | 76 76 s 1H | 73 72 m 5H | 68 68 ddt 1H J 9 18 51 | 48 47 t 1H J 35 | 47 47 t 1H J 31 | 34 33 m 4H | 30 29 t 2H J 61 | 29 28 td 2H J 8 74 | 21 20 tt 2H J 59 74 | 20 19 dd 1H J 50 59 | 18 18 tt 2H J 50 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C=CC(=O)N(c1cnn(CC(F)(F)F)c1)C1(C#N)CCOC1 | ir: 15 42 17 18 25 24 21 23 22 10 8 11 24 9 8 13 9 8 9 57 14 30 27 18 8 6 7 8 8 8 7 7 7 5 9 16 12 6 10 16 21 27 19 53 25 6 8 9 8 8 6 13 8 8 6 8 8 11 12 13 9 6 5 11 7 10 16 8 8 20 11 8 6 7 32 14 11 11 7 5 6 4 9 8 5 14 9 10 10 9 79 69 8 8 8 8 8 6 9 8 6 39 13 20 40 20 16 15 6 7 11 13 9 7 11 7 9 14 20 39 18 16 13 18 16 14 7 11 16 100 50 69 77 48 36 35 18 10 8 5 4 9 9 5 6 16 91 17 47 43 13 6 4 6 6 5 6 6 5 8 58 8 5 2 4 7 4 1 4 8 4 0 4 10 3 16 71 1 5 6 8 4 4 4 4 5 4 4 4 5 4 3 5 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 6 4 3 4 6 4 3 4 6 4 3 5 6 4 3 5 5 4 3 5 6 4 3 5 6 4 3 5 6 3 3 5 5 4 4 5 5 3 4 6 5 4 4 6 6 4 6 6 5 6 10 18 21 5 5 12 26 73 23 33 75 58 22 20 8 26 60 45 33 12 7 12 8 5 7 9 7 7 12 9 6 4 5 5 4 4 5 5 4 3 5 5 3 4 5 5 3 4 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 6 4 3 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 3 5 5 4 3 5 5 3 3 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 73 73 s 1H | 73 73 q 1H J 8 | 55 55 s 1H | 49 49 d 2H J 7 | 44 44 dd 1H J 7 101 | 44 43 dd 1H J 9 119 | 43 43 dd 1H J 9 119 | 42 41 m 1H | 40 39 ddd 1H J 31 51 106 | 39 38 ddd 1H J 31 49 107 | 29 28 ddd 1H J 31 50 128 | 27 26 ddd 1H J 31 49 129 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1C1CC1 | ir: 1 2 2 2 2 4 2 3 3 2 2 3 3 4 4 3 4 9 9 10 27 46 29 16 13 5 13 19 11 3 2 3 2 1 3 3 4 4 3 11 100 24 5 1 2 4 3 7 9 4 2 2 3 2 3 10 26 2 2 2 3 2 2 1 1 5 2 1 2 2 2 1 4 7 3 4 6 25 8 27 11 4 2 3 24 2 3 6 4 5 1 1 2 2 2 2 4 3 11 19 27 3 1 1 2 1 1 1 2 2 0 6 58 8 2 2 2 1 1 2 2 2 2 3 14 6 16 16 13 2 1 2 2 1 1 2 3 0 27 4 3 4 18 8 7 5 9 5 4 8 12 12 33 7 5 3 4 13 17 7 4 12 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 7 5 2 3 6 10 11 5 1 4 3 2 2 2 3 5 8 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 92 s 1H | 82 81 m 2H | 78 77 dq 2H J 14 118 | 24 24 p 1H J 59 | 11 10 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. |
COc1cccc(N2CC[C@H](O)C2)n1 | ir: 3 3 3 4 4 5 14 4 5 4 5 12 6 5 4 5 5 5 6 7 9 7 12 16 9 7 9 4 8 18 9 5 5 6 16 38 12 9 6 7 4 4 3 4 4 1 19 39 5 7 8 4 8 5 3 5 4 4 3 3 5 16 9 6 4 10 4 6 3 3 3 4 7 4 4 4 6 3 8 23 6 13 4 4 8 7 4 17 11 9 13 25 15 14 12 43 20 6 5 5 4 5 5 5 45 5 6 6 5 12 5 3 4 5 4 4 3 3 3 4 3 4 7 7 19 5 5 8 4 4 8 5 4 3 3 3 4 4 10 100 2 5 5 1 36 1 2 4 3 4 3 3 3 4 6 23 27 5 4 4 3 2 3 3 4 2 3 3 3 2 2 3 3 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 2 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 6 3 4 4 6 5 5 3 16 0 4 71 47 7 19 46 81 13 5 2 4 4 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 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; 1HNMR: 73 72 dd 1H J 72 80 | 66 66 dd 1H J 12 80 | 65 64 dd 1H J 11 71 | 46 45 dddd 1H J 23 36 64 73 | 40 39 s 2H | 38 37 m 1H | 37 34 m 3H | 30 30 d 1H J 51 | 21 20 m 1H | 19 18 dddd 1H J 46 60 78 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I | ir: 7 3 3 3 2 3 3 3 5 8 4 3 7 2 4 3 2 5 1 0 2 2 2 2 1 2 1 3 2 2 3 2 2 2 2 3 8 14 7 36 16 17 5 8 6 6 3 2 3 5 2 1 3 1 2 2 2 2 1 1 2 1 2 1 1 1 2 5 12 5 4 1 1 2 1 3 1 1 0 0 2 1 0 1 0 1 1 1 1 0 1 1 2 3 3 1 2 3 1 0 1 1 1 2 1 2 0 1 1 1 1 1 1 1 1 1 0 1 1 2 2 2 1 2 1 1 1 1 1 2 8 2 1 2 1 2 1 2 1 2 2 4 4 5 14 13 6 16 7 6 10 9 37 24 3 2 3 1 24 3 2 2 0 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 1 0 1 1 1 1 1 1 0 1 1 0 1 1 2 1 1 6 4 1 1 1 1 1 1 1 1 1 1 1 2 2 1 4 5 26 42 3 2 2 3 1 1 1 1 4 4 9 100 22 4 3 1 1 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 1H | 73 73 s 1H | 68 68 d 1H J 9 | 63 62 s 2H | 61 60 s 2H | 38 38 s 3H | 32 31 pd 1H J 9 68 | 13 12 d 7H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(CCOC)CCN(S(=O)(=O)c2ccccc2Cl)CC1 | ir: 7 3 3 4 4 4 4 3 4 4 4 3 3 10 12 5 15 2 1 2 2 2 1 2 3 3 1 2 2 1 1 2 2 1 2 4 2 5 3 3 2 2 8 29 2 1 1 3 2 0 1 3 2 0 2 10 3 7 4 3 3 4 3 3 12 7 10 8 3 3 2 3 2 1 3 4 3 30 9 25 4 9 4 8 23 9 38 100 5 3 8 6 2 2 2 2 1 4 4 4 7 3 2 6 1 2 2 1 1 1 3 9 2 3 2 2 2 5 11 15 2 2 3 2 1 3 3 2 1 9 3 3 2 3 4 7 19 7 6 3 2 2 2 3 6 42 1 4 12 2 2 1 1 2 2 1 1 11 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 5 4 2 1 2 3 2 1 3 6 7 8 19 30 16 4 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 78 78 dd 1H J 17 84 | 76 74 m 3H | 42 41 q 2H J 60 | 36 35 t 2H J 63 | 35 34 ddd 2H J 43 70 134 | 34 33 ddd 2H J 43 70 134 | 33 33 s 2H | 24 23 ddd 2H J 42 69 121 | 21 20 ddd 2H J 42 69 121 | 19 18 t 2H J 63 | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc(NCC2CCOCC2)nc(-c2ccnc3[nH]c(C4CCNCC4)cc23)c1 | ir: 2 3 6 2 2 2 3 5 5 6 1 2 6 4 5 7 3 9 4 4 3 3 6 5 6 2 8 5 3 3 6 9 9 12 12 9 7 4 7 12 18 5 5 1 14 100 24 24 10 8 4 10 2 3 7 5 2 2 2 2 3 5 3 1 3 4 2 6 6 4 3 3 3 5 6 6 3 3 2 12 10 3 1 1 1 2 4 1 1 1 1 1 2 6 5 4 12 8 2 1 2 2 2 5 8 9 3 7 12 11 5 14 12 8 8 14 11 10 3 5 3 6 3 4 3 5 5 5 26 10 3 4 3 2 7 10 5 5 2 2 4 4 17 5 4 2 33 80 20 6 1 2 3 8 24 93 14 13 11 5 5 4 2 2 1 2 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 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 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 2 2 1 6 8 3 9 7 9 32 4 3 2 1 2 2 2 2 2 1 3 2 3 4 4 12 7 29 32 6 9 19 27 44 33 13 6 1 3 2 1 2 2 2 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 85 85 d 1H J 48 | 82 81 m 1H | 79 79 d 1H J 48 | 79 78 dd 1H J 11 73 | 67 66 t 1H J 57 | 66 65 dd 1H J 11 77 | 65 64 d 1H J 8 | 37 37 ddd 2H J 29 57 111 | 35 34 m 4H | 31 31 dddd 2H J 27 38 55 136 | 31 30 m 1H | 29 29 dddd 2H J 27 38 55 136 | 23 22 p 1H J 38 | 22 21 dtd 2H J 27 51 129 | 20 19 m 1H | 19 18 m 4H | 16 16 dtd 2H J 29 58 144 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccc(F)c(F)c1 | ir: 3 8 17 6 18 26 16 36 21 8 0 8 6 9 6 5 5 4 6 4 4 2 2 3 5 2 1 3 3 1 2 3 3 1 2 5 3 1 3 4 3 1 2 4 3 0 2 4 2 1 3 7 7 4 38 60 3 4 6 4 3 2 3 4 4 8 14 15 6 3 3 11 5 2 3 3 2 1 3 3 2 2 3 3 1 1 3 8 9 2 3 3 1 2 3 2 2 6 66 4 2 2 3 3 1 5 55 4 1 2 4 2 2 4 3 6 1 3 4 3 1 3 4 10 17 13 7 3 2 3 4 3 2 3 3 3 8 12 8 12 4 5 19 7 6 7 4 1 2 4 27 31 4 21 23 5 3 4 2 2 2 3 19 15 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 2 2 3 3 1 2 4 3 1 2 3 2 1 2 3 2 1 2 3 3 1 2 3 2 1 2 5 4 16 12 22 34 16 6 3 3 3 3 3 3 2 3 3 2 2 2 3 4 8 9 6 5 8 13 54 100 68 9 5 2 3 5 4 2 3 4 3 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 3 2 1 2 3 2 2 3 3 2 1 2 3 2 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 72 71 ddd 1H J 47 87 102 | 69 68 ddd 1H J 22 36 86 | 65 64 ddd 1H J 22 32 122 | 52 51 q 1H J 48 | 29 29 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3C(=O)C[C@]12C | ir: 6 5 9 13 5 11 7 4 4 11 3 16 5 5 2 7 2 2 3 2 4 6 8 2 3 3 5 24 36 3 5 2 2 2 4 2 9 2 3 6 5 7 3 2 2 3 1 7 2 1 1 3 2 0 9 14 2 1 4 5 2 3 3 5 20 2 3 7 7 6 11 4 4 3 6 6 2 4 3 12 4 3 5 3 1 5 8 6 2 2 5 3 11 4 3 3 2 2 4 16 4 3 4 8 11 10 8 12 13 20 14 5 3 5 5 8 5 5 9 22 6 8 9 13 7 11 5 6 4 6 4 10 17 10 18 8 4 4 8 6 2 3 3 20 88 100 17 5 4 4 3 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 2 1 1 2 2 1 1 2 2 2 3 5 4 2 6 7 9 4 5 15 17 7 11 31 97 39 15 2 4 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 36 36 s 2H | 33 32 ddd 1H J 25 42 53 | 32 31 m 1H | 26 26 d 1H J 167 | 25 25 m 1H | 24 23 d 1H J 167 | 23 22 dd 1H J 52 133 | 21 20 dt 1H J 25 97 | 20 18 m 5H | 18 16 m 4H | 15 12 m 7H | 10 9 s 2H | 9 9 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCn1cc(C(=O)O)c2c(C(F)(F)F)ccc(F)c21 | ir: 2 3 3 2 2 1 1 1 2 2 1 2 4 3 1 1 3 7 8 3 3 4 10 17 100 72 9 3 3 2 1 1 1 1 1 2 3 1 1 2 1 2 2 2 1 1 1 1 1 0 1 2 1 4 24 21 1 3 2 0 2 3 1 1 1 11 13 6 4 3 2 4 3 8 2 0 3 17 30 10 0 0 1 1 1 0 1 1 0 1 2 3 1 2 2 4 2 2 5 11 24 11 2 2 5 3 2 1 1 1 13 16 2 3 3 2 1 2 5 12 2 2 1 3 1 1 1 1 1 1 2 1 0 1 1 1 0 1 2 2 8 3 2 1 62 5 4 3 1 1 15 3 1 1 1 11 7 1 3 1 1 7 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 3 2 2 4 5 4 4 6 7 2 1 1 1 4 12 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 d 1H J 9 | 76 75 ddq 1H J 24 49 70 | 72 71 dd 1H J 65 102 | 41 41 td 2H J 8 37 | 37 37 t 2H J 37 | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@@H]1O[C@H]2CNC[C@@H]1O2 | ir: 10 8 5 10 5 4 2 4 7 5 2 4 2 3 2 5 8 12 11 11 3 1 1 2 3 3 5 12 21 17 12 9 7 3 2 3 4 2 1 6 5 3 4 21 12 12 7 2 9 6 5 4 2 6 4 29 19 14 11 12 4 3 9 4 2 7 3 5 2 1 5 3 3 1 4 5 3 2 4 8 85 95 8 7 2 40 72 100 8 17 25 7 4 15 11 3 3 2 3 4 4 3 3 2 1 2 5 5 1 2 5 4 4 13 14 28 42 43 7 3 3 4 4 6 4 3 10 32 18 6 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 1 1 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 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 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 2 2 2 2 2 2 2 3 4 4 6 5 10 4 3 3 3 3 1 1 2 1 1 3 5 12 7 3 2 2 1 2 1 2 5 36 34 36 3 5 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 50 50 dt 1H J 9 17 | 43 42 ddt 1H J 17 29 55 | 40 40 dtd 1H J 8 41 55 | 39 38 dddd 1H J 18 40 66 117 | 37 36 m 1H | 37 36 m 1H | 33 32 ddd 1H J 17 55 134 | 32 31 ddd 1H J 28 53 130 | 31 30 ddd 1H J 9 55 134 | 29 29 dd 1H J 53 130 | 21 20 p 1H J 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(F)C[C@@H]1N[C@@](c2ccc(Br)cc2)(C(F)(F)F)C#CCSC[C@@H](C(N)=O)NC1=O | ir: 6 3 3 5 4 3 2 3 5 3 8 3 13 18 19 35 33 12 5 6 5 6 11 6 7 9 4 13 12 8 15 17 35 34 18 25 11 29 16 31 22 24 45 24 35 7 9 14 4 3 6 5 18 18 15 17 30 26 13 3 3 3 17 13 5 2 2 3 2 5 2 2 2 3 10 20 12 7 6 4 4 5 3 3 8 1 9 5 2 1 4 3 6 18 5 7 16 9 3 3 3 59 7 22 39 4 6 6 6 14 16 12 15 12 13 12 10 14 15 30 24 15 20 5 6 3 3 9 23 19 19 23 11 8 5 12 8 14 9 2 3 7 24 53 7 18 4 26 23 19 4 5 3 7 4 3 3 8 91 35 3 3 5 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 2 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 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 2 1 2 5 2 1 4 5 7 4 3 4 4 9 7 13 24 9 20 62 10 6 4 4 3 4 2 2 2 2 2 4 2 3 4 3 51 32 15 45 62 22 21 8 21 9 7 4 13 100 97 10 1 4 5 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 76 75 m 2H | 75 75 m 2H | 71 71 d 1H J 84 | 67 67 s 2H | 45 44 dt 1H J 43 86 | 42 42 dtd 1H J 28 41 83 | 41 40 dq 1H J 25 84 | 34 33 m 2H | 32 31 dd 1H J 44 139 | 29 29 dd 1H J 43 138 | 23 22 ddd 1H J 41 126 157 | 21 20 ddd 1H J 41 126 157 | 17 17 s 1H | 16 16 s 1H | 16 15 s 1H | 15 15 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCN1C=C(C)[C@H]2CC[C@H](C)[C@H]2C1=O | ir: 7 4 6 6 8 5 5 3 3 2 1 3 3 2 1 3 3 3 6 5 5 3 3 3 4 3 2 4 4 6 13 43 5 5 2 11 17 10 7 15 7 10 10 11 4 3 3 7 4 5 2 3 3 2 2 3 4 4 5 6 5 1 4 6 13 7 4 3 4 2 3 6 8 8 9 6 3 3 10 5 2 3 3 3 1 1 2 2 1 2 4 5 5 5 12 7 4 4 4 5 8 7 7 9 25 13 10 10 13 15 16 12 10 9 6 8 6 19 23 15 7 14 15 5 3 6 8 9 7 8 12 3 4 4 4 10 11 11 20 9 2 3 2 2 3 3 6 19 100 7 5 2 1 3 2 0 1 3 2 0 1 3 3 1 1 3 2 0 1 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 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 3 2 1 1 3 2 1 2 3 3 2 5 4 3 4 9 7 5 5 8 9 11 13 11 21 34 10 14 30 6 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 71 70 qt 1H J 11 17 | 37 36 m 2H | 28 27 tdq 1H J 16 34 58 | 25 24 m 1H | 20 19 m 1H | 19 18 ddddd 1H J 18 38 53 69 121 | 17 16 t 3H J 16 | 17 15 m 4H | 14 12 m 7H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON(C)C(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1 | ir: 1 4 2 1 1 1 1 1 1 1 4 16 2 3 3 6 5 17 2 11 2 1 1 1 2 4 1 1 1 2 0 0 1 2 1 8 1 1 1 1 2 1 2 2 27 3 1 4 1 1 1 1 1 2 8 100 7 1 3 1 0 0 1 1 5 6 4 2 1 4 1 0 0 0 0 0 0 0 0 1 0 1 2 2 16 8 0 3 7 1 0 1 0 1 1 1 2 5 2 7 2 4 2 2 28 13 2 1 1 0 0 0 1 1 0 1 1 2 3 2 4 6 1 3 7 4 12 7 4 2 2 4 8 4 33 2 1 1 1 1 3 2 0 1 1 0 1 4 8 20 5 1 7 7 1 1 3 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 1 0 1 1 1 0 0 0 0 0 0 0 0 1 1 3 6 4 3 14 67 9 9 3 3 3 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 79 79 m 2H | 78 77 m 5H | 75 74 m 2H | 36 35 s 3H | 33 32 s 3H | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCN(c1ccc(C=O)cc1)c1scc(-c2ccccc2)c1C | ir: 0 2 7 2 1 3 3 3 2 4 10 11 13 4 5 2 3 9 8 3 2 8 5 6 2 4 4 3 2 3 7 11 10 14 4 2 2 4 6 8 19 29 19 2 8 8 8 5 8 9 7 7 28 64 29 42 13 12 6 3 2 4 2 2 3 2 7 5 12 4 16 4 4 6 3 5 10 8 4 3 4 3 3 1 3 2 3 8 7 6 11 17 6 6 1 6 8 5 2 2 10 10 1 2 20 10 9 9 5 5 3 4 7 2 6 6 8 4 5 7 10 6 3 4 4 8 2 5 3 1 1 3 5 3 4 9 18 16 6 8 3 7 18 60 16 23 15 5 4 8 4 16 21 6 9 7 5 1 2 3 2 1 1 8 35 1 2 3 2 0 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 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 2 2 1 1 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 6 2 2 4 5 2 3 3 3 4 5 3 4 10 12 12 47 100 92 41 28 7 8 8 4 2 3 3 2 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 99 99 s 1H | 77 77 m 2H | 75 74 m 2H | 74 73 m 3H | 73 73 s 1H | 71 71 m 2H | 38 37 t 2H J 61 | 24 24 s 2H | 17 16 p 2H J 63 | 15 14 m 2H | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(OC)c2c(c1)N(S(=O)(=O)c1cc(Cl)ccc1OC)CCO2 | ir: 4 3 9 10 11 8 7 8 4 8 14 10 4 3 5 6 4 6 6 5 4 4 3 9 31 7 6 4 3 4 3 3 4 6 9 3 3 3 8 4 10 4 4 4 4 3 3 2 3 3 3 4 6 21 62 0 4 3 4 2 4 5 6 7 45 23 21 15 23 13 8 9 4 5 7 5 4 3 6 4 22 12 19 8 16 24 33 100 11 5 2 2 5 4 2 4 14 6 4 3 5 20 4 3 4 3 2 2 4 5 15 9 6 6 3 5 4 4 5 5 11 13 6 6 8 3 5 4 8 6 2 3 3 3 2 3 3 2 3 5 12 26 3 4 3 3 6 20 16 4 3 3 7 4 3 3 3 3 3 4 5 3 2 3 3 9 3 3 3 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 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 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 2 3 4 3 2 3 3 3 2 3 4 3 2 15 11 7 51 38 15 13 4 4 4 3 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 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 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 78 78 d 1H J 21 | 77 77 d 1H J 22 | 74 74 dd 1H J 21 83 | 73 72 d 1H J 22 | 71 71 d 1H J 84 | 44 43 m 4H | 40 39 s 2H | 39 39 d 6H J 26 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncc2c(C)c(I)c(=O)n(C3CCCC3)c2n1 | ir: 9 5 1 14 8 4 0 5 9 5 0 5 9 3 1 6 11 9 3 7 7 3 4 8 8 3 2 8 8 4 3 7 7 1 4 8 7 4 4 8 12 4 9 15 11 4 4 8 6 1 4 9 6 4 13 13 22 31 12 61 14 28 13 15 8 4 6 10 4 2 6 9 3 4 31 27 7 6 15 33 7 3 8 9 6 4 8 7 2 3 7 6 2 4 7 10 7 19 44 14 4 8 11 9 3 15 19 17 52 57 49 43 66 28 72 30 15 18 43 20 37 11 16 7 13 11 19 8 28 12 6 5 15 9 8 4 3 8 8 4 5 7 7 23 8 10 7 2 2 7 6 1 3 7 6 1 4 7 7 5 5 9 5 2 4 8 5 15 4 8 4 0 5 11 4 0 4 8 4 1 5 7 3 2 5 7 3 1 5 7 3 1 5 6 2 2 6 6 2 2 6 6 2 2 6 6 2 3 6 5 2 3 7 5 1 4 8 5 3 4 8 5 1 4 7 4 0 4 8 4 1 4 8 4 1 4 7 3 1 5 7 3 1 5 7 3 2 5 6 3 2 6 7 3 2 6 6 3 3 6 6 5 5 9 7 6 5 10 8 4 11 21 11 11 13 18 16 13 15 23 19 14 24 35 93 100 33 14 25 6 6 8 4 2 5 7 4 1 5 7 3 2 5 6 4 2 6 7 3 2 5 6 2 2 6 6 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 4 1 3 7 4 1 4 7 4 1 4 7 4 1 4 7 4 1 4 6 3 2 4 6 3 2 5 6 3 2 5 6 3 2 5 6 3 2 5 5 3 3 5 5 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 4 2 4 6 4 1 4 6 4 1; 1HNMR: 88 87 s 1H | 47 46 p 1H J 57 | 27 26 s 3H | 26 25 s 3H | 24 23 m 2H | 21 20 m 2H | 18 17 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)CNC(=S)NCc1ccc(C(F)(F)C(F)(F)F)cc1 | ir: 2 4 3 2 0 1 1 1 1 5 1 1 2 2 2 2 1 3 4 2 1 6 4 5 3 4 8 1 3 5 8 24 37 29 12 19 11 11 2 1 2 1 1 1 2 8 2 7 5 2 6 3 3 17 11 7 2 1 2 2 1 0 1 1 0 1 0 0 1 2 3 1 4 8 1 1 0 1 0 0 1 1 0 0 1 3 10 1 2 3 5 2 2 6 4 2 5 19 5 6 7 1 1 6 4 22 4 3 1 1 2 3 1 1 2 9 2 2 9 7 4 3 2 7 8 5 4 5 1 1 1 1 1 1 1 2 1 1 1 1 2 7 20 24 4 3 15 100 7 23 2 2 2 4 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 3 3 1 1 1 0 1 1 2 3 6 5 21 11 6 2 1 1 1 1 1 0 1 1 1 0 1 3 3 4 2 2 0 0 1 4 5 33 28 8 7 9 4 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; 1HNMR: 77 76 dt 2H J 18 73 | 75 74 ddt 1H J 19 50 68 | 74 74 dt 2H J 9 71 | 72 72 t 1H J 51 | 47 47 dt 2H J 9 51 | 42 41 qd 2H J 48 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(NCc1ccccc1)c1cccc(CO)c1 | ir: 2 4 4 2 2 3 2 2 7 6 2 3 7 12 5 1 1 1 1 1 1 2 1 2 1 1 1 2 3 5 4 9 2 2 5 2 2 4 6 4 3 5 5 4 3 7 16 44 6 0 4 4 1 2 2 1 2 3 4 4 6 0 3 3 5 10 17 21 26 9 7 4 3 3 2 4 1 4 6 2 6 3 4 11 5 100 77 41 18 7 2 4 4 2 9 5 10 9 2 18 14 6 12 27 11 5 6 3 3 1 1 2 2 1 1 1 1 1 2 2 3 7 4 3 8 3 5 3 5 3 5 2 1 1 2 3 2 1 1 5 6 1 2 11 4 2 1 1 1 0 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 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 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 1 2 4 23 34 15 5 3 4 2 2 2 13 16 4 2 1 1 2 1 2 3 4 5 16 71 34 12 6 1 1 3 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0; 1HNMR: 79 78 tt 1H J 9 22 | 78 78 ddd 1H J 13 22 88 | 74 74 dd 1H J 77 86 | 74 72 m 6H | 61 60 t 1H J 72 | 47 46 dt 2H J 9 57 | 42 41 dt 2H J 8 73 | 25 25 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Cc1ccc2c(c1)CS(=O)(=O)N2 | ir: 5 4 5 4 3 3 11 11 4 33 31 3 5 9 5 3 2 6 2 2 4 3 3 2 2 3 5 8 3 5 5 4 3 5 14 9 7 4 9 5 22 4 2 3 6 2 3 3 3 4 4 3 6 5 7 10 23 24 3 7 5 5 6 4 3 4 4 21 19 5 3 2 3 3 2 2 2 3 2 2 3 2 19 2 9 21 9 22 50 65 16 6 5 4 3 12 8 29 20 5 9 3 2 2 2 4 14 12 8 15 13 8 1 3 3 3 4 5 7 15 16 10 11 8 3 4 4 4 12 12 10 9 4 3 2 2 2 2 2 2 2 5 22 6 23 22 4 3 3 2 16 3 5 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 2 3 4 10 4 5 3 3 3 4 3 7 28 8 10 11 15 2 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 3 5 0 100 15 3 4 3 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 88 88 s 1H | 72 71 dt 1H J 9 18 | 71 70 ddt 1H J 9 20 80 | 69 68 d 1H J 79 | 46 46 d 2H J 9 | 36 35 d 2H J 9 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cnc(Cl)c(C(=O)O)c1 | ir: 2 2 1 2 2 2 1 2 2 3 2 2 2 1 2 3 5 4 2 2 3 2 15 22 4 1 1 2 2 1 2 3 2 2 5 4 11 8 3 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 4 2 1 2 2 1 1 2 2 2 2 3 10 9 1 2 2 1 1 3 3 1 2 2 2 1 1 2 2 3 2 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 10 3 2 1 1 1 2 1 3 3 4 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 21 22 2 3 14 2 2 2 1 1 2 4 2 2 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 2 1 3 4 3 1 2 2 1 0 2 5 100 83 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; 1HNMR: 81 80 d 1H J 16 | 77 77 d 1H J 16 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(c2ccc(N)c(OCC3CC3)c2)CCCC1 | ir: 6 4 3 6 11 9 11 17 20 9 4 17 3 10 9 7 5 8 1 4 2 2 3 1 2 1 2 1 1 1 1 1 1 1 2 4 6 5 4 6 3 5 3 1 4 1 1 1 2 2 1 2 2 3 17 11 2 3 2 0 2 2 2 2 1 6 5 5 2 8 4 5 4 1 3 4 2 9 22 6 1 1 1 3 3 3 5 2 2 2 1 1 1 3 3 4 5 5 5 2 1 1 2 3 11 6 13 16 21 4 1 2 3 5 3 1 2 4 10 2 3 3 2 2 2 2 2 2 1 2 3 3 5 1 0 1 1 1 1 1 1 0 2 3 5 36 7 1 2 3 2 3 4 9 26 32 22 10 4 3 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 2 2 3 2 3 4 4 4 4 15 8 4 10 34 11 6 6 3 3 1 1 0 1 1 0 1 1 1 1 0 4 7 37 3 1 0 0 1 1 0 1 1 3 35 100 24 2 2 1 1 0 0 0 0 0 0 0 1 1 1 1 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 0; 1HNMR: 70 69 dd 1H J 22 84 | 69 69 d 1H J 22 | 67 67 d 1H J 84 | 43 42 q 2H J 60 | 41 40 d 2H J 46 | 40 40 s 2H | 24 23 m 2H | 22 21 m 2H | 21 19 m 2H | 19 18 m 2H | 14 13 pt 1H J 45 63 | 13 12 t 3H J 61 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(CO)(COC(C)(C)C)C(C)(C)C | ir: 4 2 2 4 5 3 4 5 6 4 5 6 10 7 6 6 11 4 6 5 4 3 2 3 3 2 1 2 2 1 1 3 3 1 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 4 3 4 1 4 5 2 1 3 4 3 1 3 3 2 2 2 3 2 2 3 3 2 2 2 3 2 3 5 5 5 9 7 5 3 11 20 8 3 4 4 5 7 4 9 5 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 3 3 3 4 3 2 2 3 2 2 4 6 4 2 3 4 3 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 2 1 2 3 2 1 2 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 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 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 3 3 1 2 3 2 1 2 3 3 2 2 6 7 4 3 5 3 0 5 19 78 100 33 10 4 2 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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; 1HNMR: 38 38 dd 1H J 49 113 | 37 36 m 4H | 34 33 dd 2H J 115 222 | 33 32 s 3H | 22 21 t 1H J 48 | 12 12 s 8H | 10 10 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON=Cc1nc2cnc3ccccc3c2n1CC(C)C | ir: 0 7 14 8 0 11 16 7 3 13 14 11 2 11 14 10 2 9 11 15 7 19 16 5 2 10 11 4 3 10 10 3 6 14 15 3 7 15 11 0 8 23 100 40 54 11 10 6 8 18 12 5 12 19 14 1 6 13 13 11 15 17 13 10 12 12 5 5 15 15 10 3 9 17 8 7 13 14 5 5 9 11 4 4 11 10 5 5 12 10 11 9 22 9 11 11 11 10 4 8 17 10 2 6 12 9 6 14 14 10 1 14 28 23 4 8 14 7 5 9 15 11 15 24 16 8 4 12 12 5 2 9 13 5 5 12 18 47 26 14 11 5 6 10 11 4 7 16 23 21 14 13 14 3 5 27 22 15 10 21 14 4 6 11 7 0 12 15 7 1 6 11 6 1 6 11 6 1 7 11 5 1 7 10 5 2 8 10 4 2 8 9 4 3 8 9 4 3 9 9 3 3 9 8 3 4 9 8 3 4 10 8 2 5 10 7 2 5 10 7 1 5 11 6 1 6 11 6 1 6 11 6 1 6 11 5 2 7 10 5 2 7 10 5 2 7 9 4 3 8 9 4 3 8 9 4 3 9 8 3 4 9 8 3 5 9 8 3 5 11 8 4 5 11 8 6 6 12 8 4 10 15 10 9 15 24 24 26 40 16 12 7 13 17 8 4 7 10 6 3 7 9 5 3 7 9 4 3 8 9 4 4 8 8 4 4 8 8 3 4 9 7 3 4 9 7 3 5 9 7 3 5 9 7 2 5 10 6 2 6 10 6 2 6 10 6 2 6 10 5 2 7 9 5 3 7 9 5 3 7 9 5 3 7 8 4 4 8 8 4 4 8 8 4 4 8 8 4 4 8 7 3 5 9 7 3 5 9 7 3 5 9 6 3 6 9 6 2 6 10; 1HNMR: 90 90 s 1H | 84 83 dd 1H J 14 79 | 81 81 s 1H | 81 81 dd 1H J 14 81 | 77 77 ddd 1H J 13 69 81 | 77 76 ddd 1H J 13 69 82 | 42 42 d 2H J 59 | 40 40 s 3H | 21 20 m 1H | 8 8 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)N(C(=O)NC)c1cnc2ccccc2c1 | ir: 1 1 1 6 5 6 2 2 4 1 1 0 1 1 1 2 2 2 2 1 1 1 3 4 17 21 19 2 2 1 1 1 23 9 3 3 1 2 2 1 2 1 7 19 2 3 3 15 7 2 7 25 100 21 8 3 1 4 5 8 3 5 1 1 1 1 1 1 6 7 2 2 3 2 2 7 12 2 1 1 1 1 1 1 2 1 1 0 1 1 1 10 10 2 1 1 1 1 0 1 1 1 0 2 5 3 1 1 2 1 0 1 1 1 0 1 2 3 1 1 2 2 3 15 11 4 2 1 1 1 0 1 1 1 0 1 5 5 1 2 3 1 2 3 5 19 18 14 4 4 21 27 16 94 10 35 12 1 8 6 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 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 1 1 1 1 3 2 2 8 31 32 5 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 3 3 4 17 42 7 6 8 3 3 3 1 1 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 88 88 d 1H J 18 | 85 84 t 1H J 20 | 80 80 dd 1H J 15 75 | 79 79 q 2H J 53 | 77 77 m 1H | 76 76 td 1H J 11 76 | 74 74 td 1H J 15 84 | 28 28 d 6H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)Oc1cc(-n2c(OC)nc(C(F)(F)F)c(F)c2=O)c(F)cc1Cl | ir: 11 9 10 9 8 8 8 9 10 9 8 9 9 17 10 10 15 17 13 8 7 8 8 8 8 8 8 8 8 7 7 8 8 9 9 8 10 17 9 8 8 8 8 12 20 12 10 55 16 12 11 7 8 12 9 7 7 8 7 7 8 9 8 8 7 9 9 25 48 8 10 11 26 49 9 8 8 8 8 9 10 8 8 7 10 11 10 8 12 17 15 9 9 8 7 7 10 11 12 13 29 8 8 7 9 27 9 7 7 8 10 10 8 8 10 12 8 12 9 9 20 9 10 37 6 8 8 7 19 8 10 23 8 7 7 9 7 7 13 11 43 10 9 9 14 42 19 28 11 51 18 0 54 12 8 10 8 100 10 11 11 9 8 10 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 7 7 8 8 8 7 28 15 9 12 16 28 16 64 18 14 9 8 10 18 9 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 75 74 d 1H J 43 | 74 73 d 1H J 121 | 64 63 dd 1H J 114 168 | 61 60 dd 1H J 26 168 | 59 59 dd 1H J 26 114 | 40 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CC1CCCCN1CC#CCN1c2ccccc2C(=O)Nc2cccnc21 | ir: 3 4 5 10 12 13 7 3 12 7 7 8 13 4 2 1 2 6 16 11 6 9 18 10 7 12 6 1 4 3 22 5 17 43 26 10 13 92 23 75 35 66 15 25 66 6 6 6 4 8 6 1 3 10 6 0 5 3 2 2 4 4 19 1 3 4 2 1 5 5 2 11 15 25 11 16 29 56 21 5 27 13 100 6 60 63 71 16 5 3 5 5 4 3 3 16 4 3 4 6 9 11 7 14 20 42 5 4 2 6 2 4 3 4 12 23 3 10 5 7 7 5 1 5 6 4 5 6 22 30 10 7 7 5 6 6 26 25 11 100 6 4 4 8 2 8 23 7 43 3 1 3 5 68 18 33 41 5 3 9 49 8 3 5 2 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 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 1 1 1 0 0 1 1 0 0 1 1 0 1 2 2 1 1 3 5 1 4 3 2 2 2 4 4 4 23 21 16 59 64 5 3 4 2 1 1 2 1 1 1 1 1 1 3 1 1 0 1 2 17 14 4 17 64 38 8 2 5 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 98 97 s 1H | 83 82 dd 1H J 20 44 | 80 79 dd 1H J 15 84 | 78 78 dd 1H J 22 82 | 76 75 m 1H | 74 74 dd 1H J 15 73 | 74 73 td 1H J 13 81 | 69 69 dd 1H J 45 83 | 46 46 t 2H J 25 | 38 38 dt 1H J 26 108 | 37 36 dt 1H J 25 108 | 29 28 m 1H | 28 27 tt 1H J 41 51 | 27 26 m 2H | 26 25 p 4H J 67 | 25 24 dd 1H J 40 106 | 20 19 m 1H | 17 15 m 3H | 15 14 dddd 1H J 59 82 120 164 | 11 10 t 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc2nc(SCc3ccccc3)nc(N[C@@H](CO)CC(C)C)c2s1 | ir: 14 18 10 8 11 5 8 8 18 9 5 3 4 4 3 4 6 9 9 7 8 7 1 6 11 9 16 18 13 8 4 4 4 3 2 10 31 18 6 8 10 11 30 83 55 9 14 13 2 1 1 4 3 1 2 3 2 2 3 2 5 2 2 2 3 1 2 4 3 2 1 3 1 1 2 2 4 3 7 3 4 1 3 3 1 1 3 3 9 2 6 6 5 8 10 45 31 14 6 2 2 1 2 1 1 15 14 18 2 6 4 4 4 3 4 13 10 16 8 2 1 2 2 7 1 1 2 2 2 1 1 2 8 7 7 18 9 4 8 16 2 5 10 9 1 2 4 3 73 21 4 5 7 100 12 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 2 1 1 1 1 4 2 2 2 1 2 2 2 5 19 5 16 23 11 6 3 4 8 12 3 2 1 0 1 2 1 0 1 1 1 0 1 1 1 2 8 59 19 7 6 4 2 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 0; 1HNMR: 74 74 dq 2H J 10 75 | 74 73 m 2H | 73 72 ddt 1H J 13 64 79 | 72 72 d 1H J 75 | 44 44 t 2H J 8 | 40 40 s 2H | 39 38 ddd 1H J 42 51 115 | 38 37 qt 1H J 43 74 | 37 37 t 1H J 52 | 37 36 ddd 1H J 42 51 115 | 17 15 m 2H | 14 13 m 1H | 9 9 m 3H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCNC(=S)Nc1ccc(NNC=O)cc1 | ir: 1 2 1 0 3 2 3 5 2 2 2 3 5 5 3 2 4 4 2 2 2 2 2 8 3 2 5 5 3 10 6 35 19 25 11 7 6 6 3 4 3 5 8 0 2 2 3 2 3 3 5 3 2 3 2 18 16 14 1 1 1 1 1 1 1 2 2 1 3 7 6 3 1 1 1 0 1 1 0 0 0 0 0 1 1 0 2 1 0 3 1 1 1 1 0 1 1 1 1 1 1 1 7 19 11 13 12 8 2 4 1 2 4 2 5 5 3 2 2 3 2 4 3 6 12 8 6 3 3 4 2 3 9 8 8 8 12 39 56 15 12 12 4 9 8 15 18 32 7 9 7 10 10 31 19 3 23 2 2 2 2 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 0 1 1 1 1 1 3 2 2 1 1 1 1 1 4 2 2 5 6 13 24 8 6 6 1 2 2 2 0 2 2 1 3 2 3 2 2 3 6 7 6 20 27 100 72 36 33 19 5 2 2 3 2 1 3 1 1 1 1 2 1 1 1 2 1 0 0 1 1 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 1 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 92 dd 1H J 40 66 | 91 91 d 1H J 66 | 84 83 d 1H J 40 | 78 77 m 2H | 76 75 t 1H J 42 | 73 72 m 2H | 34 33 td 2H J 42 59 | 16 15 tt 2H J 58 75 | 13 12 m 15H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2ncc3c(N)nc(C)cc3c2cc1OC | ir: 2 2 3 3 2 3 1 5 4 4 1 1 4 3 3 3 3 3 1 2 2 2 0 3 9 17 24 3 13 3 5 3 5 2 3 5 2 3 1 1 6 8 2 2 2 1 3 1 3 1 4 5 1 1 1 1 2 8 5 2 2 2 5 4 2 13 13 15 19 8 12 11 10 3 3 4 2 1 1 0 0 0 2 0 0 0 0 1 1 7 10 2 1 1 1 3 5 1 1 1 1 0 0 1 0 0 1 1 0 1 1 0 0 1 0 0 1 1 1 2 11 13 2 1 2 1 1 3 1 2 1 0 2 1 1 2 2 1 1 1 1 5 12 7 3 2 2 6 9 2 9 10 23 13 6 36 24 4 4 13 10 4 1 9 10 1 1 0 1 2 6 6 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 1 1 0 0 1 1 2 2 7 11 7 8 12 1 2 2 2 0 1 1 0 0 1 1 0 2 2 17 48 3 1 0 1 1 0 1 1 2 2 27 100 5 0 1 1 1 0 0 1 1 0 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 78 78 s 1H | 77 77 s 1H | 74 74 s 1H | 67 67 s 2H | 39 39 s 3H | 39 38 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)C(O)C(N)Cc1cccs1 | ir: 1 1 1 1 2 1 2 3 3 6 12 5 10 5 16 7 18 6 9 8 20 9 19 26 28 18 6 5 7 5 30 34 42 8 2 6 9 16 5 26 48 7 3 8 5 15 6 5 1 2 2 1 1 2 4 2 4 2 0 1 2 2 4 3 38 27 35 12 9 3 4 8 4 3 2 8 15 44 14 14 14 15 17 9 5 6 11 20 28 19 19 5 4 3 0 1 1 2 1 2 3 2 2 1 0 1 1 1 0 2 5 4 3 8 3 2 2 1 1 2 1 2 4 4 3 5 4 4 2 8 36 21 56 35 38 7 7 2 0 2 1 1 0 1 3 4 8 1 1 0 1 2 1 1 1 1 8 7 6 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 3 2 2 8 11 15 7 5 5 79 100 23 4 4 7 9 4 13 14 21 17 7 4 13 24 58 7 3 2 1 1 0 23 3 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 dd 1H J 18 51 | 70 69 m 2H | 69 69 s 2H | 48 47 d 2H J 62 | 40 40 d 1H J 44 | 38 38 dd 1H J 44 57 | 37 36 m 1H | 31 31 ddd 1H J 8 55 152 | 29 28 ddd 1H J 8 55 152 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C3CC(=O)O3)CC2)CC1 | ir: 2 2 3 1 0 1 2 1 1 4 3 1 2 3 8 2 2 2 2 2 1 2 3 1 0 2 3 1 1 2 2 0 1 2 1 0 1 3 2 1 2 2 2 1 2 3 4 2 3 3 2 2 2 4 3 4 4 5 2 1 1 3 3 4 1 2 3 1 2 1 1 1 2 3 2 1 3 2 8 1 6 4 1 1 3 13 1 1 2 4 5 27 5 3 5 4 5 3 4 3 5 5 11 38 15 11 7 13 9 11 7 12 6 13 9 4 4 4 5 7 3 2 3 5 4 3 1 4 4 3 2 3 4 5 4 3 3 5 4 7 5 4 1 5 8 100 14 3 2 3 3 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 5 9 12 8 12 10 8 9 7 5 11 33 3 13 3 2 2 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 47 46 dt 1H J 50 59 | 31 31 dd 1H J 49 150 | 28 27 dd 1H J 49 150 | 19 18 tdt 1H J 45 59 73 | 17 16 dddd 2H J 45 59 88 131 | 15 15 m 2H | 15 14 m 2H | 15 14 m 3H | 14 14 d 1H J 31 | 14 14 m 2H | 14 13 m 3H | 14 13 m 1H | 13 12 m 4H | 12 11 m 3H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN(CC=C)c1ccc(Cc2ccc(N(C)C)cc2Br)c(Br)c1 | ir: 7 3 6 8 3 6 2 5 7 4 2 3 2 4 4 7 17 9 20 3 5 4 6 6 4 4 2 5 2 6 6 6 5 4 4 8 2 2 1 2 4 1 1 8 2 2 1 1 2 3 9 5 10 11 21 47 49 8 9 7 24 7 24 13 15 33 60 39 44 10 71 38 39 23 14 10 4 10 4 4 3 3 7 7 24 20 19 5 18 33 20 25 27 18 7 10 11 12 9 2 5 5 3 2 2 2 2 1 1 2 1 3 3 6 2 5 5 4 9 5 6 5 4 3 2 4 4 7 3 3 4 2 2 5 11 6 19 22 16 28 25 10 6 10 5 5 5 0 6 31 44 41 29 28 15 7 2 2 2 3 1 5 9 24 7 2 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 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 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 2 1 1 1 2 2 2 5 6 3 9 5 21 10 21 14 17 29 60 100 95 27 17 18 10 17 9 10 17 6 4 3 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 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 1 1; 1HNMR: 71 71 ddt 2H J 9 47 83 | 69 69 d 1H J 21 | 68 68 d 1H J 22 | 68 67 m 2H | 58 57 ddt 2H J 57 114 169 | 53 52 m 2H | 51 50 m 2H | 39 39 d 2H J 9 | 39 38 dt 4H J 14 57 | 29 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@@H]1CCC(n2cnc3c(Cl)ncnc32)S1 | ir: 11 4 3 6 5 7 5 20 4 12 0 4 9 5 3 17 12 16 10 43 17 92 6 8 10 7 4 4 4 4 4 5 5 5 4 5 5 3 5 19 11 69 30 21 9 4 7 10 7 5 5 5 5 3 3 10 10 28 14 8 4 3 5 3 3 4 3 5 8 7 5 7 4 4 8 20 9 3 5 5 3 3 8 9 5 37 54 100 14 7 6 11 7 7 9 11 5 4 6 14 10 14 25 19 9 8 19 28 17 37 10 10 7 10 5 5 6 8 12 14 21 58 41 9 8 5 4 5 3 3 3 4 3 4 4 6 10 4 3 3 3 3 3 4 4 3 3 4 21 2 3 8 20 38 19 56 13 9 5 1 2 5 3 1 3 5 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 4 3 3 4 4 2 3 4 5 3 3 4 3 2 3 4 4 2 3 4 4 3 5 6 6 3 6 6 8 5 14 11 6 13 4 4 3 3 5 7 5 8 58 77 52 8 5 4 3 3 3 4 3 3 4 4 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 86 85 s 1H | 83 83 d 1H J 7 | 55 54 m 1H | 39 38 ddd 1H J 33 53 108 | 36 36 ddd 1H J 33 53 106 | 32 31 qt 1H J 17 33 | 26 25 m 2H | 24 23 m 1H | 21 21 dddd 1H J 15 45 63 112 | 19 18 dddd 1H J 35 45 64 114 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nnc(-c2ccc3sc(CCN)cc3c2)n1 | ir: 5 5 5 4 13 4 3 5 6 3 4 13 10 23 7 8 11 5 4 5 24 4 7 6 43 14 1 4 5 2 3 4 5 5 28 14 4 4 4 4 3 3 4 6 6 10 6 7 15 28 8 10 13 11 54 23 9 10 14 16 19 8 11 7 8 1 8 24 19 21 27 38 39 26 18 10 20 7 5 4 6 16 6 6 3 4 5 3 3 3 5 9 4 4 18 5 3 6 47 5 3 3 4 3 2 3 4 3 2 3 4 9 5 6 8 4 2 6 9 5 2 11 33 28 5 14 18 19 21 15 10 34 11 37 59 18 19 15 52 21 100 27 0 6 6 1 2 6 5 1 38 3 3 3 3 3 7 2 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 2 3 3 3 3 3 3 2 2 3 3 3 3 3 3 2 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 3 3 3 2 3 3 2 2 2 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 3 4 3 7 11 3 8 11 8 78 18 22 14 13 6 3 4 4 4 3 6 10 20 29 62 32 10 7 8 11 7 60 13 7 5 3 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 3 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2; 1HNMR: 84 84 t 1H J 21 | 82 81 d 1H J 79 | 80 79 dd 1H J 22 79 | 73 72 dq 1H J 8 23 | 44 44 s 3H | 33 32 dd 2H J 57 63 | 31 31 m 2H | 30 29 td 2H J 8 45 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=[S@@]1OCC2CCCCN21 | ir: 2 25 25 13 0 15 27 11 2 19 27 11 1 18 25 10 3 18 24 9 6 20 22 8 5 20 21 7 6 21 21 6 7 22 19 7 23 30 21 9 20 59 32 1 14 28 17 0 19 45 47 55 15 22 15 3 15 33 19 6 19 16 68 84 26 39 20 20 60 100 11 0 28 31 9 4 20 24 8 5 46 83 12 9 20 20 7 7 26 20 9 15 23 27 33 12 24 18 4 10 23 16 5 20 34 20 5 12 27 22 15 19 54 27 1 18 36 18 3 19 30 14 3 19 26 13 8 19 39 23 5 19 28 18 13 19 22 8 6 19 20 7 7 20 20 6 8 21 19 6 8 22 18 5 10 22 17 4 10 23 16 3 12 24 15 2 12 25 14 2 13 26 13 2 14 25 12 2 15 24 11 4 16 23 11 4 16 22 10 5 17 21 9 6 18 20 8 7 19 19 7 8 20 19 7 9 21 18 6 9 21 17 5 10 22 16 4 11 23 15 4 12 23 14 3 13 24 14 2 13 24 13 3 14 23 12 4 15 23 11 5 16 22 11 6 17 21 10 7 18 20 9 7 18 19 8 8 19 18 8 9 19 18 7 10 21 17 7 11 21 17 5 13 24 21 11 15 26 17 6 13 23 15 18 43 45 13 4 14 23 13 4 15 22 12 5 15 21 11 6 16 20 10 7 17 20 10 7 17 19 9 8 18 18 8 9 19 18 8 10 19 17 7 10 20 16 7 11 20 15 6 12 21 15 5 12 22 14 5 13 22 14 4 14 22 13 5 14 21 12 6 15 21 12 6 15 20 11 7 16 19 10 8 17 19 10 8 17 18 9 9 18 17 9 10 18 17 8 10 19 16 8 11 19 16 7 11 20 15 7 12 20 14 6 13 21 14 6 13 21; 1HNMR: 44 44 dd 1H J 42 101 | 42 41 dd 1H J 41 100 | 34 34 tt 1H J 41 55 | 34 33 ddd 1H J 33 58 120 | 33 32 ddd 1H J 33 58 119 | 22 21 dddd 1H J 48 55 75 124 | 19 18 dddd 1H J 49 55 75 124 | 18 16 m 3H | 15 14 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCc1cccc2c(C(C)(c3ccc(C)cc3)C3CC3)c[nH]c12 | ir: 1 0 0 0 0 1 8 1 1 2 4 2 13 15 9 11 6 2 1 2 12 1 1 1 3 2 6 31 11 14 2 3 2 2 1 2 15 7 5 3 53 9 3 11 10 4 5 5 4 27 3 1 5 29 9 22 1 2 1 6 2 1 2 2 2 2 1 2 5 3 6 2 1 4 1 2 1 1 1 1 0 1 2 1 5 4 3 3 1 1 4 3 5 2 7 4 2 1 5 23 16 5 2 2 3 6 2 2 2 1 2 4 10 7 5 7 17 9 4 2 1 1 2 3 6 6 7 3 4 1 3 14 4 3 6 3 1 1 0 2 5 3 100 10 2 4 3 5 11 26 13 2 11 15 12 2 1 8 1 4 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 0 0 0 0 0 0 0 1 1 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 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 3 6 3 6 10 5 20 70 30 9 32 23 9 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 16 23 24 45 9 2 1 1 1 3 2 1 1 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 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 dd 1H J 14 69 | 73 72 m 1H | 72 71 dq 1H J 9 72 | 71 70 m 5H | 70 69 d 1H J 66 | 40 40 d 2H J 7 | 25 24 dtdd 1H J 15 49 64 79 | 23 23 s 3H | 21 21 s 2H | 18 18 d 3H J 15 | 15 14 m 2H | 13 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1CN(Cc2ccccc2)CC1c1ccccc1 | ir: 2 2 3 1 1 1 2 7 2 4 2 2 3 5 14 16 6 6 23 30 12 47 17 26 21 4 5 3 4 5 6 22 9 1 1 3 2 3 1 19 22 8 2 1 1 2 1 2 4 2 2 2 1 2 1 1 1 1 0 1 1 1 1 1 1 2 3 6 17 13 3 3 3 2 7 22 40 11 26 12 25 5 4 6 4 1 14 7 2 9 5 2 3 4 8 5 6 6 6 4 2 2 5 4 2 5 5 6 1 2 2 3 3 2 3 1 1 1 2 3 1 3 2 2 1 2 2 3 1 2 6 4 6 1 5 15 4 1 4 4 3 22 9 73 17 17 12 3 5 1 0 2 5 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 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 1 0 1 1 2 1 2 2 3 4 3 4 3 7 11 7 100 40 10 3 1 1 1 1 2 5 9 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; 1HNMR: 73 72 m 10H | 36 35 m 2H | 34 33 m 2H | 32 31 ddd 2H J 35 95 112 | 30 30 dt 1H J 38 84 | 29 29 dd 1H J 33 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2[nH]c(C)cc2c1OC | ir: 36 29 14 7 6 7 5 5 5 4 6 6 6 13 9 6 5 6 5 6 13 8 8 6 8 9 9 16 28 42 7 5 5 5 5 4 4 4 5 9 25 4 5 5 4 4 7 14 10 3 4 7 6 0 57 5 7 7 4 8 13 18 13 6 5 7 4 5 5 5 6 5 9 10 6 4 4 4 4 4 4 9 5 5 4 4 4 4 3 6 6 4 3 3 6 5 2 49 15 13 18 16 6 5 6 5 4 23 6 6 4 5 6 12 5 4 4 6 4 6 5 7 8 15 6 7 6 6 6 4 4 4 4 4 4 4 4 4 4 4 7 9 5 10 6 4 11 11 4 3 3 4 4 3 7 7 9 71 32 6 4 7 5 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 7 11 12 15 34 72 52 20 7 6 6 4 4 5 4 5 4 5 5 4 4 4 4 4 4 6 6 10 12 26 100 53 56 18 5 5 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 93 93 s 1H | 70 70 d 1H J 76 | 68 68 d 1H J 75 | 64 63 d 1H J 10 | 39 39 s 3H | 38 38 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ncc(C=O)c1COc1ccc(F)cn1 | ir: 3 2 4 4 9 4 2 3 5 4 9 4 8 4 5 7 5 3 4 3 2 2 2 3 6 14 6 3 2 2 2 3 4 7 11 11 8 4 5 8 6 7 3 2 2 3 2 1 14 3 3 4 9 49 40 10 5 2 2 3 2 1 2 4 4 8 6 4 9 22 14 9 10 16 13 10 10 3 4 2 2 3 2 4 6 3 5 13 4 3 2 2 15 4 10 7 3 2 3 3 3 8 9 5 8 8 3 3 3 6 13 3 3 3 3 3 2 4 4 7 5 16 13 3 3 4 4 2 2 7 22 12 4 6 4 6 56 33 22 9 4 2 2 3 3 2 3 4 30 18 7 5 4 1 2 4 3 0 6 100 12 5 2 1 2 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 4 6 2 2 2 4 4 3 3 2 3 3 3 4 5 8 13 9 17 10 10 3 5 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 79 dd 1H J 19 141 | 78 77 s 1H | 73 73 ddd 1H J 19 86 104 | 68 67 dd 1H J 43 87 | 55 55 s 2H | 38 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(NC(C)(C)CF)nc2c(I)cccc2c1=O | ir: 2 2 1 3 13 7 1 2 2 1 1 1 3 1 0 1 1 1 1 1 1 1 3 8 5 1 2 7 4 1 1 1 2 2 29 3 2 0 1 5 5 11 15 16 100 11 2 1 1 1 2 4 2 2 9 2 1 0 1 2 3 1 1 3 2 1 1 4 2 1 1 3 4 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 4 5 1 1 1 1 1 1 4 1 1 1 2 1 1 5 3 2 1 1 2 1 1 2 2 14 8 2 3 2 2 2 4 4 4 7 2 2 2 5 2 1 1 2 2 3 5 6 4 7 2 1 2 2 1 1 2 37 16 1 1 1 2 10 3 2 3 1 48 38 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 3 6 2 3 28 3 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 2 2 22 38 6 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 82 82 dd 1H J 13 75 | 80 79 dd 1H J 11 71 | 74 73 m 2H | 44 44 s 1H | 43 43 s 1H | 34 33 s 3H | 14 14 d 6H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(N)=O)cc1C(=O)Nc1ccc(C(F)(F)F)cc1 | ir: 1 4 5 3 1 3 5 3 3 6 8 6 7 6 18 22 11 10 9 5 6 5 6 4 3 7 7 3 6 6 12 9 23 14 28 9 9 6 19 3 5 13 7 5 37 40 10 10 8 8 5 1 5 13 22 23 14 13 7 2 5 5 2 2 4 5 8 1 4 4 6 3 5 5 2 1 4 5 4 4 3 3 2 2 4 6 4 5 6 4 2 3 4 4 3 3 5 4 7 26 7 4 3 3 19 12 1 3 5 3 2 5 23 6 4 3 9 5 2 3 5 3 2 6 7 6 10 11 6 8 2 3 4 2 2 3 4 9 4 3 3 4 21 17 14 4 4 4 5 5 13 38 27 8 13 4 25 17 100 22 5 0 6 11 12 2 2 5 3 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 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 4 3 1 2 4 3 1 2 4 3 2 4 13 41 46 32 9 6 2 5 5 4 2 3 4 2 2 4 4 3 2 6 8 4 3 5 8 10 16 15 16 7 3 6 18 62 3 4 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 85 84 d 1H J 22 | 79 78 m 4H | 77 77 m 2H | 74 74 s 2H | 70 69 d 1H J 90 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC2CCC1OC2 | ir: 3 2 2 2 2 3 8 8 3 2 3 2 10 13 5 2 1 5 18 14 7 4 2 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 3 2 3 3 2 3 8 29 27 9 6 6 2 2 22 6 5 3 2 2 1 2 2 2 2 2 2 2 2 4 0 3 8 1 3 4 4 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 5 4 4 2 3 2 3 4 5 10 20 12 6 3 2 5 11 8 8 7 2 5 4 6 6 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 3 1 2 45 21 100 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 4 4 5 6 4 4 8 10 10 7 4 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 49 48 tt 1H J 30 46 | 44 43 t 1H J 41 | 42 41 dd 1H J 29 115 | 39 38 dd 1H J 29 115 | 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. |
N#CCc1ccccc1-c1ccccc1Cl | ir: 2 16 23 15 2 13 24 11 8 16 20 10 3 11 17 8 2 11 15 6 3 12 14 5 3 13 13 6 5 13 13 4 5 14 13 6 7 16 13 6 13 53 100 100 6 21 12 1 9 20 11 0 8 20 10 1 11 22 10 1 12 21 9 0 11 17 7 1 11 18 7 2 32 32 18 8 14 15 6 5 16 17 8 5 14 14 5 7 37 48 35 6 14 12 3 6 15 11 3 7 16 11 2 7 16 10 1 8 16 10 2 9 18 10 1 10 18 10 2 10 17 8 1 10 16 7 1 12 16 8 2 12 16 7 15 76 20 56 74 13 15 5 5 21 20 8 27 34 21 6 6 14 11 4 7 15 14 3 7 15 10 2 7 15 10 2 8 16 9 1 8 17 8 1 9 16 8 4 7 28 9 3 10 15 7 3 11 14 6 3 11 13 6 4 12 13 5 4 12 12 5 5 13 12 4 6 13 11 4 6 13 11 3 7 14 10 3 7 15 10 2 8 15 9 2 8 15 9 2 9 15 8 2 9 15 8 3 10 14 7 3 10 14 7 4 11 13 6 4 11 13 6 5 11 12 5 5 12 12 5 6 12 11 5 7 13 11 4 7 13 11 5 9 15 11 4 9 15 12 6 11 16 11 8 25 22 46 98 67 35 12 3 10 15 8 3 11 15 8 3 10 13 7 4 11 13 6 5 11 12 6 5 12 12 5 5 12 11 5 6 12 11 4 6 13 10 4 7 13 10 4 7 14 9 3 8 14 9 3 8 14 9 3 9 14 8 3 9 14 8 3 9 13 7 4 10 13 7 4 10 12 7 5 11 12 6 5 11 12 6 6 11 11 6 6 12 11 5 6 12 10 5 7 12 10 4 7 13 10 4 8 13 9 4 8 13 9 3 8 14; 1HNMR: 78 78 dd 1H J 13 72 | 76 75 dd 1H J 13 75 | 75 73 m 6H | 42 41 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C1CC(c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C#N)C1 | ir: 3 2 1 3 3 3 4 10 5 2 5 2 3 3 2 2 2 3 1 3 3 2 1 3 6 6 2 3 2 1 1 3 2 6 5 5 4 2 3 5 2 1 3 3 2 3 2 3 2 2 3 3 3 1 2 3 2 1 2 3 2 3 4 9 12 7 10 12 4 1 3 4 3 1 2 3 2 1 3 6 2 2 2 2 2 2 3 2 1 1 2 2 1 2 3 3 3 24 100 22 0 1 3 2 2 3 3 2 3 2 3 3 1 2 4 21 0 2 3 2 1 2 3 2 2 3 3 7 3 4 7 15 8 4 3 3 2 5 3 2 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 3 2 3 4 1 1 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 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 2 2 2 4 2 2 6 2 2 3 2 2 4 16 7 2 7 15 7 4 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 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 78 78 q 2H J 10 | 75 75 d 1H J 7 | 48 48 p 2H J 11 | 32 32 m 1H | 29 28 ddt 2H J 10 46 127 | 26 25 ddt 2H J 10 45 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](Cn1ncc2ccc3c(c21)O[C@@H](CN)CO3)NC(=O)OC(C)(C)C | ir: 3 3 1 1 2 3 4 3 2 2 2 1 1 1 1 2 4 1 1 1 2 5 1 11 1 5 2 5 2 4 4 2 6 5 10 3 5 4 2 4 2 1 6 2 1 1 3 9 4 2 1 1 3 9 8 4 5 6 1 3 1 1 2 2 4 3 2 5 9 3 10 12 8 16 11 13 8 4 2 2 1 3 6 9 1 5 1 1 1 0 0 1 0 3 1 3 2 3 3 2 0 1 2 2 1 2 2 3 2 1 2 1 1 5 4 1 2 2 3 4 3 3 4 4 3 2 3 2 4 7 12 7 4 12 21 30 2 3 3 1 3 7 4 6 12 7 10 4 2 16 4 2 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 2 3 2 6 7 9 6 12 4 2 2 2 1 1 1 1 1 1 3 2 4 12 18 7 6 4 2 3 6 100 49 9 7 5 4 2 1 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 19 | 76 75 dd 1H J 20 84 | 70 69 d 1H J 84 | 54 54 d 1H J 79 | 45 44 qd 1H J 18 47 | 44 43 dd 1H J 17 121 | 43 43 dd 1H J 38 139 | 42 41 dd 1H J 46 121 | 41 40 dd 1H J 38 139 | 39 38 dqt 1H J 38 62 77 | 34 33 dtd 1H J 48 66 122 | 31 30 dtd 1H J 48 66 123 | 19 19 t 2H J 65 | 14 14 s 8H | 13 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2snnc2c(F)c1Nc1ccc(Br)cc1Cl | ir: 2 6 4 8 4 3 4 0 2 1 1 1 1 2 2 6 2 3 6 1 1 6 2 9 27 6 1 2 3 1 1 5 1 6 3 3 15 1 2 2 1 1 2 1 4 2 1 1 0 2 1 1 1 6 4 13 5 1 2 1 1 2 1 1 1 6 18 7 3 1 1 0 1 1 0 0 1 1 2 1 1 1 2 1 1 1 1 1 1 1 7 0 1 1 0 0 2 4 10 1 1 1 1 1 11 2 0 1 1 3 0 1 1 1 0 1 2 5 7 2 2 1 1 2 4 1 0 3 15 3 2 0 0 1 1 5 1 1 5 1 0 0 0 1 1 7 3 5 21 4 2 3 2 1 1 0 1 22 4 1 3 2 13 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 1 2 1 8 36 10 3 1 1 1 0 1 1 1 0 0 1 0 1 0 1 1 0 1 2 2 1 9 13 100 21 4 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 40 | 84 84 s 1H | 76 76 d 1H J 22 | 74 73 dd 1H J 22 81 | 71 71 d 1H J 81 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Br)cccc1N=C=O | ir: 4 4 4 6 4 7 5 6 7 8 7 6 8 7 4 3 3 5 4 5 10 5 7 3 4 3 4 5 5 6 5 6 5 5 4 3 5 4 3 3 4 3 3 2 6 9 35 24 66 5 10 12 6 7 6 4 4 6 2 3 3 2 3 2 2 2 2 2 2 2 2 3 3 3 3 1 2 2 2 2 4 4 4 2 2 2 2 2 3 2 5 20 2 1 1 1 1 2 1 1 2 2 4 3 2 1 1 2 2 2 2 1 2 2 2 1 2 2 2 2 2 1 2 2 2 3 2 2 2 2 1 2 2 1 1 3 4 8 23 33 1 3 2 1 1 3 3 1 1 1 1 1 2 2 3 4 7 5 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 3 2 0 11 100 4 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 4 6 8 4 12 55 33 3 4 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 dd 1H J 13 77 | 71 71 dd 1H J 12 78 | 70 70 m 1H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc2c(c1)C(C(C)(C)C)=CCC2(C)C | ir: 8 5 0 3 5 4 1 7 7 4 2 5 5 3 2 4 4 2 5 26 5 8 6 13 6 1 2 7 10 4 4 5 37 5 1 6 6 0 1 6 4 1 4 5 4 5 4 5 3 2 6 6 4 6 48 9 4 1 5 6 3 2 9 9 6 4 16 19 43 27 15 11 4 1 5 6 3 5 7 6 2 2 6 5 1 2 4 4 1 1 5 5 1 6 9 5 4 6 9 6 4 3 6 3 2 3 6 3 7 21 19 11 3 4 11 10 3 8 19 14 3 13 11 13 19 9 21 10 9 14 32 9 5 10 10 24 9 9 4 5 4 28 47 12 8 14 5 2 2 5 5 2 10 25 16 2 16 11 10 3 3 5 4 1 3 6 3 0 3 5 2 0 3 5 2 0 3 5 2 1 3 5 2 0 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 4 3 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 4 2 0 2 5 2 0 2 5 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 2 4 3 1 1 4 4 1 2 4 4 4 10 10 3 2 3 9 5 2 2 7 8 6 15 34 21 30 27 100 43 3 12 13 5 5 5 6 4 2 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 4 3 1 2 3 3 1 2 4 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 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1; 1HNMR: 78 78 d 1H J 21 | 76 75 dd 1H J 21 81 | 74 74 d 1H J 81 | 59 58 t 1H J 42 | 26 26 m 6H | 14 13 s 5H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2cnccc2n1 | ir: 3 5 4 3 3 1 1 1 2 2 2 3 3 5 24 19 7 1 0 2 2 1 1 2 2 2 3 2 8 3 1 2 2 1 1 2 2 1 2 2 2 1 7 6 2 1 2 15 11 8 14 30 13 6 3 3 2 5 12 13 6 5 25 19 2 2 3 4 5 4 13 11 7 39 22 9 2 2 4 5 1 1 2 2 1 1 4 4 7 3 2 2 1 1 2 2 3 2 2 2 1 2 2 2 7 8 3 2 2 2 0 21 28 2 4 2 0 2 7 5 1 2 2 1 1 2 3 2 1 3 3 1 2 3 11 20 12 10 5 2 1 2 5 10 10 2 17 5 8 7 2 2 4 9 59 66 29 8 4 1 1 3 2 0 2 11 100 2 2 3 2 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 3 4 1 2 3 2 1 2 3 2 1 5 4 8 15 17 45 28 25 3 3 3 2 2 3 3 4 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 90 90 t 1H J 17 | 88 88 dd 1H J 13 44 | 82 82 dd 1H J 20 83 | 78 78 d 1H J 48 | 74 73 dt 1H J 8 83 | 27 27 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)sc2c(Cl)cccc12 | ir: 2 2 2 2 6 5 13 9 6 5 4 3 3 3 8 5 4 3 3 2 2 4 4 2 3 3 3 4 1 4 5 7 6 5 10 5 2 2 2 2 2 3 2 0 5 41 30 13 12 7 4 2 1 1 2 1 1 1 1 2 1 1 1 6 7 4 4 6 12 4 5 3 2 2 2 15 6 2 1 1 2 2 0 0 4 43 40 7 1 0 7 4 1 4 2 2 1 1 1 1 4 6 3 5 7 16 4 1 0 1 1 1 0 1 2 5 3 1 2 1 2 2 2 2 1 2 2 2 2 5 20 9 6 3 3 4 12 4 2 4 5 20 3 4 2 1 1 4 1 2 16 6 1 3 1 2 1 2 5 1 1 1 1 1 2 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 5 24 19 7 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 16 57 100 8 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; 1HNMR: 94 94 s 1H | 82 82 t 1H J 22 | 79 78 ddd 1H J 12 21 82 | 78 77 dd 1H J 13 77 | 76 75 t 1H J 81 | 75 74 dd 1H J 13 77 | 74 74 ddd 1H J 13 22 79 | 74 73 t 1H J 77 | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ncc(N[C@H](C2CC2)C2(NC(=O)OCc3ccccc3)CC2)nc1Cl | ir: 5 7 3 7 6 4 3 3 7 5 7 5 9 6 16 15 61 23 11 9 12 8 4 5 6 2 1 7 14 13 27 34 26 17 12 7 6 8 6 16 12 5 5 12 10 2 3 3 3 2 3 6 3 4 3 4 3 1 2 3 8 3 2 1 2 4 23 6 6 6 3 8 2 1 1 2 2 4 4 2 2 3 6 10 65 13 12 6 11 6 5 5 1 1 4 3 2 6 10 3 2 4 14 9 29 6 4 3 0 2 5 21 6 3 2 1 2 2 31 2 0 4 3 7 6 13 10 4 5 3 4 3 4 17 9 26 4 4 3 1 1 6 9 17 45 48 100 64 28 51 8 17 11 3 2 2 4 4 5 5 6 3 1 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 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 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 2 1 0 1 2 1 0 1 2 1 0 1 2 2 0 1 2 3 6 4 4 4 5 12 35 20 21 7 8 15 3 4 3 2 1 2 2 1 1 2 5 2 1 8 7 3 8 7 37 91 43 43 13 5 7 4 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 77 77 s 1H | 74 73 m 5H | 72 71 d 1H J 57 | 55 55 s 1H | 50 50 s 2H | 40 39 dd 1H J 48 57 | 18 17 m 2H | 16 14 m 3H | 7 6 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCNc1ccccc1 | ir: 9 14 18 32 38 22 15 10 9 8 6 11 7 5 6 5 12 4 6 3 6 4 4 5 4 2 2 2 3 4 5 3 4 2 1 4 3 1 8 17 100 65 33 15 6 5 4 0 2 2 1 1 1 3 1 0 1 2 1 1 1 2 1 0 2 3 6 10 15 8 8 2 2 4 2 1 2 1 2 10 7 3 1 1 1 1 1 0 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 7 18 21 13 2 3 3 3 6 5 9 4 3 4 5 7 6 4 5 4 4 3 13 8 6 9 4 3 3 8 8 8 10 3 3 3 4 22 6 5 8 15 50 85 17 3 2 3 3 22 19 5 1 1 1 1 2 4 24 5 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 3 3 2 2 2 2 4 6 12 9 17 69 29 27 14 12 2 1 2 3 3 1 1 1 1 1 2 4 1 4 4 14 12 22 32 42 60 51 22 9 10 6 2 2 2 1 1 2 2 3 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 72 71 m 2H | 68 68 tt 1H J 12 70 | 66 66 m 2H | 40 40 t 1H J 48 | 32 32 td 2H J 47 57 | 17 16 p 2H J 59 | 15 14 h 2H J 65 | 10 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(CCO)CCN1C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1 | ir: 1 3 8 2 3 2 3 4 4 6 8 3 5 9 3 1 3 3 12 1 1 1 1 1 1 2 1 1 1 1 1 1 2 4 6 2 4 3 8 9 3 2 1 1 1 0 1 1 1 0 2 7 5 2 10 2 1 1 1 1 1 1 1 1 2 1 1 1 6 3 2 2 2 1 1 2 2 2 22 18 5 5 3 4 9 2 4 9 8 22 0 2 1 1 1 1 1 1 1 3 2 3 1 1 1 2 0 1 1 1 1 1 1 1 0 2 3 5 7 1 3 1 2 5 12 13 4 1 2 2 2 1 2 2 1 1 1 0 2 3 2 3 1 1 1 0 1 1 12 24 29 3 4 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 3 1 10 4 1 16 4 2 1 1 3 14 100 7 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 s 1H | 79 79 s 1H | 73 73 dd 1H J 21 121 | 71 71 td 1H J 21 98 | 69 69 dd 1H J 47 96 | 38 37 m 4H | 37 36 dt 2H J 54 66 | 31 30 m 2H | 29 28 dd 1H J 26 105 | 27 25 q 2H J 54 | 25 24 dd 1H J 53 104 | 14 13 d 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CSc2cc(C(c3ccc4c(c3)SCC(C)(C)N4)C3CC=CCC3)ccc2N1 | ir: 1 1 2 2 2 6 2 2 3 13 12 7 4 36 18 4 1 1 1 3 1 1 1 1 1 1 0 1 1 0 2 9 27 5 3 2 4 5 5 1 2 3 5 1 1 1 2 1 6 1 1 1 2 7 24 22 8 2 1 1 1 1 2 4 5 2 2 2 5 3 1 2 1 0 0 1 1 0 1 1 0 1 14 2 3 0 1 1 1 1 1 1 0 1 2 1 2 4 7 6 16 5 7 3 10 3 1 1 1 1 6 15 8 4 6 3 3 5 18 8 7 4 3 5 5 2 5 9 3 4 12 4 3 2 1 2 2 6 5 52 50 14 4 13 12 2 2 2 0 2 2 28 26 39 13 4 7 2 1 1 1 1 5 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 1 1 0 0 0 0 0 1 1 1 1 2 3 2 2 2 2 3 2 2 3 3 2 4 2 5 30 9 24 33 16 5 3 3 1 2 2 7 2 1 1 1 2 1 1 2 1 1 2 6 11 6 31 100 69 55 7 2 3 2 0 1 2 1 1 1 2 3 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 m 2H | 70 70 m 2H | 68 68 d 2H J 68 | 57 55 m 2H | 48 48 s 2H | 37 37 m 1H | 32 32 d 4H J 26 | 24 23 dpd 1H J 18 66 85 | 23 22 m 2H | 22 20 m 2H | 19 18 ddddd 1H J 9 57 67 84 123 | 16 15 ddddd 1H J 9 56 65 82 123 | 15 14 s 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CN(C(=O)C(C)CSCC)C1CCCC1 | ir: 6 6 6 5 7 3 3 6 18 4 3 5 7 6 2 6 8 4 4 8 11 7 4 7 10 3 3 5 7 4 3 28 22 9 4 5 5 4 4 10 12 17 8 12 11 6 4 7 5 2 4 6 5 3 5 9 6 1 5 6 4 4 7 19 3 1 7 11 5 14 8 9 11 12 10 5 4 3 4 7 6 2 4 5 2 4 11 10 4 4 8 5 3 3 5 5 3 6 11 10 4 7 11 7 20 13 19 12 17 7 16 21 21 27 13 19 6 23 13 24 4 6 14 6 3 13 11 10 9 10 7 5 7 17 9 7 8 7 6 3 3 7 9 16 83 100 29 11 3 7 5 1 2 6 4 1 2 5 4 0 2 5 3 0 2 5 3 0 3 5 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 5 3 5 6 5 6 11 16 10 5 8 9 9 3 7 15 57 14 7 6 6 2 4 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 5 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 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1; 1HNMR: 42 41 q 2H J 66 | 39 39 s 2H | 36 36 p 1H J 49 | 30 30 m 1H | 28 27 m 2H | 26 25 m 2H | 21 20 m 2H | 19 18 m 2H | 18 16 m 2H | 17 16 m 2H | 13 12 dt 6H J 63 91 | 12 11 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCNC(=O)c1cccc2ccccc12 | ir: 4 2 0 3 5 4 4 2 3 2 2 3 9 3 2 3 6 8 6 5 3 11 4 11 58 23 5 11 4 5 4 3 4 15 15 45 100 12 3 11 11 2 7 5 38 42 14 9 5 7 9 5 3 0 3 6 5 1 3 7 3 1 2 4 2 0 2 4 4 2 2 4 2 3 4 7 3 2 3 3 1 3 3 3 2 4 3 3 1 3 6 4 2 3 12 7 2 2 3 3 2 2 4 4 3 7 25 5 2 5 5 3 1 4 12 4 2 6 8 4 4 9 11 12 5 6 4 4 4 4 11 8 10 6 7 6 10 8 11 15 5 8 10 8 18 57 24 14 39 13 8 11 6 8 4 3 3 9 6 4 7 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 2 1 2 2 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 2 2 4 2 2 2 5 3 5 4 12 5 12 20 61 25 31 9 6 4 2 3 3 2 2 3 3 2 1 3 5 4 3 6 4 4 4 19 48 30 17 10 3 2 1 3 3 1 2 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 80 80 dt 2H J 16 79 | 79 79 m 1H | 78 77 t 1H J 36 | 77 76 m 2H | 76 75 dddd 2H J 13 32 41 79 | 42 41 d 2H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=CCC(NC(=O)c2ccncc2)CC1 | ir: 1 1 1 1 1 1 1 2 4 4 2 5 3 2 3 5 3 1 1 1 1 3 3 2 1 1 4 4 3 2 14 22 13 2 3 7 44 100 3 3 2 1 1 2 1 1 3 6 5 1 1 2 1 2 2 1 2 1 1 1 1 3 2 7 2 2 2 4 5 11 27 28 19 21 16 21 1 1 2 2 2 1 2 2 0 1 1 2 1 1 3 2 1 1 2 2 1 1 2 1 0 1 2 2 1 3 4 4 1 4 31 38 11 6 2 4 5 4 4 2 2 3 2 3 2 2 2 5 5 14 3 2 1 4 7 5 2 1 2 2 3 5 22 42 35 12 23 19 27 9 5 5 3 15 10 4 3 2 1 1 1 5 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 2 2 1 2 3 4 4 3 11 11 8 12 21 14 10 3 2 1 1 1 1 1 1 1 1 2 2 2 2 2 3 1 1 4 4 1 42 38 4 3 3 1 1 3 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 87 m 2H | 80 80 m 2H | 73 73 d 1H J 82 | 54 53 tdp 1H J 9 28 59 | 39 38 dpd 1H J 18 56 84 | 22 21 m 2H | 21 20 m 1H | 20 18 m 2H | 17 16 dddd 1H J 55 64 90 128 | 16 16 dt 3H J 10 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(CCO)c(-c2ccc(Br)cc2F)n1 | ir: 3 1 2 5 10 6 4 2 5 6 2 3 5 3 3 3 2 1 0 1 5 7 5 2 6 4 5 2 1 1 1 2 1 1 2 2 2 1 1 3 1 0 1 2 2 1 1 2 1 0 2 3 7 1 10 12 3 1 2 3 3 2 3 4 1 3 13 28 7 3 1 1 1 2 2 4 1 1 2 2 2 8 3 3 2 1 5 15 20 33 37 21 11 14 7 4 2 2 1 2 0 3 3 5 2 2 1 1 1 1 1 2 3 6 10 3 3 3 3 16 9 2 3 2 6 9 14 6 5 4 8 8 18 4 1 1 1 2 3 2 1 1 1 1 1 2 5 3 16 18 6 5 7 2 2 1 7 5 1 0 2 7 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 2 3 2 2 2 2 1 1 3 2 2 3 4 3 0 4 9 9 9 9 13 17 12 10 14 11 28 64 100 32 26 7 1 3 3 3 1 2 2 2 1 4 2 1 2 1 2 1 1 1 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 t 1H J 9 | 78 77 dd 1H J 51 84 | 75 75 m 2H | 43 42 q 2H J 64 | 43 42 td 2H J 9 40 | 40 40 dd 1H J 52 59 | 39 39 dt 2H J 39 56 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1ccccc1Nc1ncc(C(=O)OCC)c(=O)[nH]1 | ir: 2 3 3 2 2 1 1 3 3 3 2 2 4 5 11 10 10 5 9 3 2 2 3 3 3 1 3 8 13 5 7 10 9 3 3 5 4 5 7 6 5 5 5 7 14 7 17 100 70 8 5 3 3 2 2 1 3 3 2 1 5 5 8 3 3 2 3 3 2 1 4 4 4 1 3 6 2 5 7 0 2 2 1 2 2 2 1 1 1 2 19 4 3 2 4 4 4 2 1 1 2 6 2 2 3 5 6 3 4 7 1 8 1 4 2 3 1 3 4 8 15 2 1 15 2 5 2 4 7 1 2 2 2 1 1 2 3 7 3 2 2 2 11 5 3 2 2 6 38 42 7 7 12 40 51 8 78 10 4 4 1 19 17 80 3 4 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 2 2 2 3 2 1 2 2 2 1 2 5 8 3 6 23 15 1 6 3 4 2 2 2 1 2 2 2 1 1 2 3 2 1 2 4 2 5 4 25 96 78 54 12 10 6 6 2 4 2 2 2 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 95 s 1H | 87 87 s 1H | 78 78 dd 1H J 13 81 | 71 70 td 1H J 14 79 | 69 69 dd 1H J 14 82 | 69 68 td 1H J 14 81 | 43 43 q 2H J 71 | 40 39 t 2H J 64 | 18 17 p 2H J 66 | 15 14 h 2H J 70 | 13 12 t 3H J 71 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(CC(=O)O)cc1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C | ir: 5 3 5 7 8 4 5 7 9 6 8 9 6 4 6 2 6 4 14 19 34 25 85 39 21 21 4 8 6 4 5 6 2 2 2 5 5 18 32 4 8 9 2 4 4 8 6 4 3 6 7 7 16 21 43 4 10 4 2 2 2 4 4 2 7 6 65 12 8 9 11 13 8 10 4 6 6 10 30 14 10 4 7 5 3 2 11 11 7 12 22 3 7 4 2 4 3 8 9 46 20 40 13 8 9 8 5 3 2 3 2 6 97 13 7 7 5 8 5 10 11 6 6 11 9 29 22 11 5 6 7 5 2 2 4 3 2 8 100 20 8 7 28 66 28 8 6 6 4 12 19 19 9 4 2 6 24 5 2 3 3 6 50 7 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 3 4 3 4 3 3 2 2 2 7 14 22 8 21 19 32 21 10 14 9 5 6 2 3 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 dq 1H J 13 25 | 83 82 d 1H J 110 | 79 78 ddt 1H J 13 33 110 | 74 73 t 1H J 9 | 69 69 ddt 1H J 8 17 88 | 68 68 d 1H J 88 | 68 67 dt 1H J 8 18 | 41 40 td 4H J 46 62 | 36 35 d 2H J 9 | 31 29 hept 1H J 64 | 28 27 td 2H J 9 90 | 21 21 tt 2H J 62 89 | 15 14 m 3H | 13 13 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc2c(c1)NCCC2 | ir: 100 22 2 2 3 8 4 2 6 4 4 2 1 2 3 2 2 3 8 5 2 2 3 2 1 3 3 2 2 3 3 1 3 3 2 2 7 7 3 1 2 3 3 2 4 6 3 1 3 6 3 9 4 3 4 15 5 5 3 0 2 4 2 0 6 49 66 19 3 3 5 1 2 3 1 1 2 3 2 2 3 3 1 1 9 6 2 2 3 2 3 3 14 12 4 3 4 2 1 2 3 2 1 2 4 3 1 2 7 9 10 9 5 3 1 2 4 8 3 2 5 5 5 3 3 2 4 6 4 3 1 3 3 1 1 3 4 2 6 42 78 57 5 4 4 3 2 3 5 8 10 14 13 22 12 4 3 1 2 3 2 4 8 6 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 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 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 3 2 2 2 3 2 1 2 3 3 2 2 3 3 2 3 3 3 2 3 4 3 4 11 7 24 39 42 16 3 2 3 4 3 2 3 4 3 2 2 3 2 2 2 3 3 3 5 14 24 42 54 33 12 5 6 3 1 2 3 2 1 2 4 4 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 71 70 ddt 1H J 9 46 81 | 69 68 ddd 1H J 21 81 102 | 65 64 dd 1H J 21 122 | 39 38 t 1H J 38 | 34 33 m 2H | 29 28 m 2H | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C(SC(CC(=O)O)C(=O)O)c2cc(Cl)ccc2N)c1OC | ir: 3 2 2 2 3 3 4 3 6 7 16 8 24 27 8 10 9 14 10 24 20 31 51 8 9 7 6 5 3 4 2 6 2 3 3 3 3 5 3 7 6 7 3 5 4 2 11 11 4 4 3 2 3 8 21 5 3 2 6 7 4 3 2 4 8 4 3 4 2 2 2 4 4 2 3 6 10 10 29 66 18 10 5 3 5 5 3 2 3 3 4 11 5 3 9 2 5 5 4 3 6 5 5 5 8 4 3 2 2 2 2 2 2 2 3 17 5 2 2 3 5 4 2 2 2 2 3 3 4 5 2 2 3 2 3 2 4 8 3 6 6 2 5 36 10 28 5 2 2 7 6 4 6 9 8 38 42 33 14 5 2 0 52 5 3 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 1 2 1 2 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 5 5 3 8 7 2 7 18 16 6 4 5 2 3 3 4 13 75 5 4 2 2 3 4 2 4 39 38 3 3 2 3 3 6 3 5 4 8 48 100 19 10 3 4 2 2 2 2 2 1 1 1 2 2 2 2 2 1 2 1 2 1 1 1 2 2 2 2 2 2 1 1 1 1 1 2 2 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; 1HNMR: 76 76 dd 1H J 6 22 | 71 71 m 2H | 70 70 m 1H | 68 68 m 2H | 53 53 d 1H J 10 | 48 48 s 2H | 41 41 t 1H J 74 | 39 38 d 6H J 13 | 31 30 dd 1H J 75 158 | 29 28 dd 1H J 75 158 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCNc1ccc2ccccc2c1 | ir: 9 23 16 15 22 6 5 6 8 9 9 10 4 3 2 6 7 3 2 0 6 5 2 1 1 4 8 1 1 1 1 0 1 1 2 4 2 1 1 1 2 18 31 10 2 4 2 1 1 0 1 1 1 3 11 2 2 2 1 1 9 15 1 1 2 1 1 0 5 7 3 4 2 1 1 4 3 0 1 1 0 0 0 5 4 0 0 1 0 1 1 0 0 0 1 2 7 5 7 9 18 7 1 3 5 7 6 3 3 15 2 0 2 1 1 1 1 1 0 2 2 2 2 1 3 4 4 2 3 1 1 1 2 2 4 15 4 2 3 17 11 1 5 7 6 0 1 13 25 9 1 2 3 27 22 2 14 23 12 5 2 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 2 2 4 9 5 10 69 40 5 4 2 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 2 3 5 27 47 100 28 11 6 4 3 2 1 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 78 78 m 1H | 78 77 m 2H | 75 73 m 2H | 70 70 m 1H | 68 67 dd 1H J 21 83 | 50 49 t 1H J 47 | 33 32 td 2H J 47 57 | 17 16 p 2H J 59 | 15 14 h 2H J 65 | 10 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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