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Cc1cc(C)cc(CN2CCCOc3ccc(C=O)cc32)c1 | ir: 3 2 1 1 2 1 0 1 2 1 1 2 4 4 1 2 3 4 12 5 4 6 3 2 1 3 6 3 2 1 2 7 2 1 1 2 14 6 1 2 1 2 5 2 2 2 6 4 6 2 5 18 100 30 13 5 3 5 3 3 9 16 7 6 6 2 5 6 14 22 14 5 4 28 19 6 2 1 2 1 1 2 2 4 7 37 18 5 2 5 5 6 16 33 39 12 5 4 6 9 2 4 10 2 8 15 2 2 3 12 4 2 1 2 2 3 2 4 3 3 2 4 4 6 5 11 4 17 16 10 6 4 9 3 2 1 1 1 1 2 1 7 34 19 3 2 2 11 3 4 5 3 90 2 1 2 31 15 3 8 8 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 5 2 2 1 2 4 2 1 2 3 5 1 2 7 22 8 39 83 9 13 12 3 3 3 2 2 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 97 s 1H | 77 76 dd 1H J 22 90 | 74 74 d 1H J 20 | 70 70 m 2H | 69 69 d 1H J 90 | 68 68 m 1H | 46 46 t 2H J 9 | 41 41 t 2H J 67 | 35 34 t 2H J 66 | 23 22 s 6H | 20 19 p 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(=O)CCc2cc(F)cc(F)c21 | ir: 4 2 1 2 4 3 2 1 1 1 1 2 3 2 0 7 13 2 2 9 7 1 2 5 4 1 2 28 0 1 0 1 3 8 2 1 0 1 0 0 1 0 0 0 0 0 0 0 5 3 1 0 3 0 1 1 4 0 1 6 1 5 5 5 4 100 27 53 8 4 2 1 1 0 1 1 0 1 1 7 18 2 1 0 1 1 1 0 0 1 2 1 10 3 3 50 6 2 1 1 4 23 1 3 18 6 4 1 1 2 2 5 1 2 7 7 15 3 4 6 6 3 9 45 8 5 3 2 1 1 4 4 3 5 1 1 3 8 1 2 3 1 2 8 73 26 5 3 1 1 1 1 1 0 2 46 1 1 1 1 45 5 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 1 1 1 8 2 1 2 9 3 5 3 2 2 3 3 22 39 16 29 60 22 4 3 2 3 0 4 3 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 68 td 1H J 22 121 | 67 66 ddt 1H J 9 22 122 | 30 30 m 2H | 29 28 m 2H | 15 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(CCCn1c2ccccc2c2ccccc21)OCC | ir: 1 1 1 0 2 0 0 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 2 2 2 3 100 0 11 4 1 2 1 1 0 0 1 1 0 0 1 0 1 2 2 0 0 0 2 0 3 2 3 1 1 1 1 2 3 5 4 6 8 2 1 6 38 3 2 0 1 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 2 1 2 3 5 2 2 1 1 1 1 2 1 0 1 1 1 1 1 0 5 1 3 14 3 0 1 1 1 0 0 0 0 0 0 1 2 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 1 1 1 1 1 1 0 1 7 7 3 3 12 10 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; 1HNMR: 81 80 m 2H | 76 76 dd 2H J 11 79 | 75 74 m 1H | 74 73 ddd 1H J 13 72 78 | 73 72 dddd 2H J 11 64 73 117 | 43 42 t 2H J 64 | 41 40 dq 4H J 72 84 | 21 20 m 2H | 20 19 m 2H | 14 13 td 6H J 7 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(F)c(F)cc2c1=O | ir: 11 4 1 2 2 3 2 1 2 1 2 1 2 1 3 3 9 9 5 6 4 14 3 2 4 3 1 1 1 2 1 1 1 2 1 3 8 4 1 3 2 1 3 2 2 1 1 2 6 100 8 3 4 5 21 25 1 1 3 2 1 1 1 2 2 3 9 24 3 8 2 1 2 2 2 1 1 2 2 1 1 1 1 1 3 3 2 1 2 3 1 1 1 1 9 4 2 1 1 1 4 2 1 1 2 1 7 3 1 1 0 1 1 3 1 2 2 1 9 2 1 3 5 21 5 3 5 1 5 4 11 1 2 1 0 2 24 15 1 2 3 1 6 1 3 12 15 3 25 29 4 1 14 38 6 3 2 1 1 17 9 5 1 3 14 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 2 6 4 6 12 40 2 1 22 2 0 1 2 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 0; 1HNMR: 85 85 s 1H | 84 84 dd 1H J 44 121 | 72 71 dt 1H J 47 79 | 70 69 m 2H | 43 42 q 2H J 71 | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1csc(N2C(=O)N(Cc3ccnc4ccccc34)C(C)(C)C2=O)n1 | ir: 3 8 8 4 4 5 6 5 5 6 5 6 6 4 5 2 2 2 2 1 2 1 2 1 2 5 5 10 6 3 4 2 2 2 2 1 2 6 5 2 8 38 100 19 6 2 6 6 3 6 4 5 9 6 12 5 4 2 3 6 6 13 11 16 4 5 5 16 23 24 10 10 6 7 19 8 11 7 14 7 6 2 4 4 25 7 7 5 16 21 15 3 4 4 3 2 4 6 10 6 7 18 8 12 25 8 7 7 17 15 13 8 2 12 15 11 10 7 4 22 12 20 6 11 8 15 19 15 50 23 23 6 6 4 11 11 36 13 9 3 3 7 4 3 9 11 25 17 7 6 12 12 4 4 8 24 8 3 3 4 6 2 1 1 1 2 1 1 1 1 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 2 5 4 13 10 3 2 4 10 8 4 3 6 6 16 12 38 24 34 30 70 52 20 23 14 3 5 4 4 2 0 2 2 1 1 2 2 1 0 1 2 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 86 d 1H J 46 | 81 80 m 2H | 77 76 td 1H J 12 71 | 75 74 ddd 1H J 13 70 84 | 74 73 dq 1H J 6 44 | 67 67 s 1H | 52 51 d 2H J 7 | 23 23 s 3H | 15 14 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCC(Br)=C1O | ir: 7 2 1 3 4 2 0 2 4 3 27 9 4 2 4 8 10 8 14 27 6 3 2 4 4 2 2 3 8 1 2 3 3 1 2 4 3 1 1 4 4 1 2 3 2 3 3 3 2 1 3 5 8 2 9 5 3 2 3 3 2 1 2 3 3 1 3 3 2 1 2 3 2 3 11 6 25 21 10 5 2 1 3 3 1 5 18 3 4 25 12 12 24 36 14 16 2 2 3 2 0 2 3 2 0 1 3 2 0 3 5 4 2 6 5 2 1 3 4 3 1 3 6 3 1 3 3 3 1 2 3 2 7 7 8 1 2 15 11 2 1 2 2 1 1 3 3 1 1 3 2 1 1 3 3 4 2 3 2 1 2 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 1 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 2 2 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 3 5 4 2 2 3 2 1 2 6 10 4 2 3 2 2 2 4 3 4 4 19 100 5 3 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 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1; 1HNMR: 85 85 s 1H | 29 28 m 2H | 27 27 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C=C/C=C/N=C=O | ir: 4 14 11 8 12 12 25 13 10 14 16 14 13 17 19 21 12 14 15 11 21 19 13 21 7 18 15 6 15 14 19 11 9 11 13 11 11 9 7 9 7 8 6 5 6 7 8 6 5 6 5 3 6 7 6 3 6 8 5 7 6 15 7 21 26 32 10 9 9 12 6 4 7 10 6 5 9 7 7 18 23 37 9 7 6 6 6 8 7 6 5 4 5 5 5 5 5 5 5 5 14 18 12 20 8 5 4 5 6 5 3 5 6 5 3 5 9 7 4 14 46 18 8 12 19 28 8 4 4 4 4 6 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 5 4 4 4 5 4 3 4 5 5 3 5 6 3 0 9 100 18 12 2 1 6 6 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 3 5 5 4 4 5 5 3 4 5 5 3 4 5 4 3 4 5 7 4 4 5 5 3 5 8 6 4 6 8 8 29 58 38 8 10 6 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 3 4 5; 1HNMR: 68 67 dd 1H J 15 135 | 63 61 m 2H | 60 59 dqd 1H J 16 57 130 | 18 18 dt 3H J 12 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)CN(Cc1ccccc1)CC2=O | ir: 2 4 8 6 6 2 3 2 1 7 5 5 5 5 9 5 5 6 9 9 7 9 24 15 3 4 4 3 13 12 16 15 7 7 5 3 29 40 18 29 28 32 4 3 2 4 2 0 2 4 9 35 41 3 3 3 5 2 3 6 4 3 7 21 23 27 7 9 24 19 3 4 4 4 3 4 7 12 13 11 41 5 2 6 8 9 22 19 19 20 6 4 8 5 3 3 3 5 13 9 8 7 2 2 4 3 1 2 3 2 1 2 4 2 1 3 3 4 8 10 17 37 20 7 14 28 4 4 11 4 2 4 4 9 14 33 14 8 8 6 4 3 11 13 5 6 4 4 3 4 3 21 44 17 24 5 4 2 2 2 2 5 47 5 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 2 3 3 2 2 4 2 2 5 6 5 5 13 25 100 82 71 7 6 4 3 3 6 3 3 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 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 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; 1HNMR: 79 79 d 1H J 89 | 73 72 m 2H | 73 73 s 4H | 70 70 dt 1H J 8 20 | 69 69 dd 1H J 22 90 | 39 39 s 2H | 39 39 d 2H J 10 | 38 38 s 3H | 37 37 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@H]1COc2cc(Br)cnc2O1 | ir: 10 2 3 3 3 7 4 3 5 3 2 3 10 2 2 2 3 2 3 2 2 2 1 3 2 2 1 2 2 2 2 2 2 2 2 2 12 17 19 17 3 2 2 2 2 2 2 3 4 2 2 2 2 2 4 2 2 2 2 5 3 1 3 3 2 2 8 17 6 3 2 2 2 9 8 2 2 1 2 2 2 2 2 2 2 17 8 32 23 5 2 4 3 7 14 6 2 2 2 4 3 2 2 2 2 2 2 2 2 3 3 2 1 2 3 2 1 2 4 35 3 3 3 2 2 2 2 2 2 4 3 1 6 9 1 2 2 1 1 2 2 1 1 2 2 1 2 11 2 2 2 2 6 7 2 2 2 2 3 2 1 1 1 2 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 3 2 2 3 2 2 2 4 3 4 2 4 3 8 3 2 0 2 4 13 100 2 0 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 1 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 80 80 d 1H J 16 | 74 74 d 1H J 16 | 46 45 qd 1H J 28 56 | 45 44 dd 1H J 29 117 | 43 42 dd 1H J 57 117 | 41 40 dt 1H J 58 119 | 38 37 dt 1H J 59 120 | 36 36 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)cc1 | ir: 4 8 8 10 8 3 11 5 12 11 9 6 3 12 7 4 15 24 3 4 6 10 42 12 6 3 3 4 6 6 11 29 52 30 25 28 32 19 8 14 27 16 5 2 3 5 2 3 2 3 3 2 6 6 7 9 43 3 4 6 7 14 26 11 5 2 2 2 13 11 11 7 8 13 8 8 6 11 9 11 17 21 6 7 2 1 3 2 5 3 2 3 2 6 21 14 8 5 3 4 2 3 7 12 8 4 5 3 3 3 6 11 23 68 16 10 15 20 5 9 15 18 26 22 18 9 6 12 12 5 5 12 6 3 7 11 4 3 7 15 15 11 27 29 71 84 45 73 27 16 14 25 17 15 3 7 6 22 6 6 2 1 2 3 3 0 14 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 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 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 4 2 2 3 3 5 4 5 4 3 5 6 9 3 43 13 44 100 63 17 10 4 5 4 3 2 2 3 2 2 2 2 2 1 2 3 2 4 17 36 36 19 10 4 3 4 2 3 3 4 2 2 2 1 1 1 1 1 2 1 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; 1HNMR: 88 88 t 1H J 16 | 86 85 ddd 1H J 14 21 37 | 81 80 m 2H | 80 79 m 2H | 77 76 d 1H J 166 | 76 75 dt 3H J 13 83 | 75 74 dt 1H J 9 20 | 74 73 dd 1H J 38 78 | 67 66 d 1H J 165 | 49 48 tt 1H J 32 48 | 44 43 q 2H J 64 | 37 36 ddd 1H J 32 59 132 | 35 34 ddd 1H J 32 59 132 | 34 33 ddd 1H J 9 48 150 | 32 31 ddd 1H J 9 48 150 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC(=O)c2c1c(OCC(F)(F)F)c1cccnc1c2OCC(F)(F)F | ir: 3 6 4 3 15 7 3 3 6 5 9 5 18 14 2 3 5 4 11 3 2 2 2 1 1 2 2 1 4 4 5 2 2 2 6 9 6 5 3 3 6 14 3 2 2 2 2 1 3 3 2 4 4 6 4 1 1 2 2 1 2 4 3 10 2 3 2 2 5 11 4 2 4 3 1 1 2 2 1 0 17 4 2 3 2 2 2 3 3 12 4 4 3 4 2 2 2 3 5 8 7 19 23 8 11 21 11 6 2 2 2 2 1 2 2 10 9 3 2 3 10 12 5 12 5 5 15 3 4 3 11 4 1 2 3 2 2 6 6 9 22 5 5 2 2 24 14 100 8 0 4 9 2 0 2 6 3 1 1 3 10 2 1 2 8 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 2 2 5 2 3 2 1 2 2 2 2 6 9 11 15 12 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 88 m 2H | 75 75 dd 1H J 41 76 | 49 48 dq 4H J 130 211 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OC(=O)C(CCBr)O1 | ir: 4 2 1 2 3 9 5 10 6 2 0 5 8 3 2 5 10 8 2 2 10 12 8 3 3 2 1 2 2 2 2 2 2 2 5 3 3 2 2 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 4 4 3 1 4 6 4 1 3 5 3 1 6 6 2 2 8 11 21 17 8 5 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 3 4 3 4 4 12 13 9 19 17 20 13 4 5 5 2 1 2 7 5 12 8 10 5 12 15 14 6 3 4 8 2 0 8 7 9 17 9 8 4 2 3 4 1 1 2 4 1 1 4 4 0 93 100 0 3 2 1 1 2 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 3 2 4 6 5 8 9 6 4 7 4 6 8 3 10 34 19 4 4 4 2 1 2 2 2 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 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 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: 42 42 t 1H J 48 | 36 36 dt 1H J 48 110 | 35 34 dt 1H J 48 112 | 24 23 dq 1H J 48 147 | 22 21 m 1H | 16 16 s 3H | 15 15 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCn1cnc2c1c(=O)n(CCCCCP(=O)(OCC)OCC)c(=O)n2C | ir: 65 8 27 11 3 6 5 6 4 9 8 12 14 10 14 25 6 5 4 3 1 3 3 2 3 4 8 4 6 5 5 16 21 10 5 11 6 5 9 20 34 75 41 48 25 43 41 62 34 12 10 11 4 7 3 4 6 5 6 15 17 7 7 11 8 27 11 18 24 24 14 11 23 54 23 15 50 25 24 16 37 62 30 4 5 9 4 4 9 8 2 1 5 10 12 11 11 5 3 6 10 12 6 6 15 11 26 10 28 19 15 18 18 31 27 35 6 23 8 34 55 34 20 27 22 29 11 24 13 11 18 19 6 7 6 8 7 2 3 4 6 3 2 3 3 3 6 20 12 4 12 20 5 1 1 3 2 0 1 3 2 0 2 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 2 2 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 3 4 5 5 12 9 7 7 15 21 26 14 16 19 10 24 13 16 30 100 75 17 6 14 16 7 3 3 4 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 81 80 t 1H J 9 | 56 55 d 2H J 9 | 41 40 dq 4H J 72 84 | 38 37 t 2H J 65 | 36 35 q 2H J 56 | 35 34 s 2H | 18 17 m 2H | 17 15 m 4H | 15 14 m 2H | 14 13 td 6H J 7 72 | 13 12 t 3H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@H](C#N)CC2=O | ir: 5 4 4 3 3 4 3 3 5 8 6 4 3 9 6 6 14 5 3 4 10 6 4 3 5 2 4 3 2 4 8 5 3 12 6 3 3 4 8 38 28 3 4 5 6 3 4 3 3 11 5 3 14 20 28 5 3 3 3 4 12 2 4 8 35 6 11 17 28 14 5 2 4 3 1 2 5 6 5 6 3 3 3 6 3 3 4 4 15 12 3 7 9 10 10 9 5 16 5 7 9 5 10 4 5 3 10 6 4 9 16 7 13 6 8 7 5 9 4 6 11 8 8 7 6 4 4 5 4 3 2 3 5 4 5 20 5 1 2 4 4 2 12 41 50 16 5 4 3 2 5 33 11 15 10 2 2 2 2 2 2 2 9 5 2 1 2 2 2 1 2 2 2 1 2 3 2 0 2 15 4 3 1 1 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 4 3 4 5 7 13 6 5 3 6 3 12 28 69 16 24 36 100 13 3 0 3 9 2 2 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 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 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 74 73 m 4H | 73 73 m 1H | 71 70 dd 1H J 7 85 | 68 67 dd 1H J 21 85 | 67 67 dt 1H J 9 20 | 51 50 t 2H J 9 | 31 31 ddd 1H J 49 56 66 | 29 28 dddd 1H J 8 56 81 145 | 28 27 m 2H | 26 25 dd 1H J 48 152 | 24 23 m 1H | 23 22 m 1H | 22 21 m 1H | 20 19 m 3H | 17 16 m 3H | 11 10 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C=CC(=O)c1cccc(Br)c1 | ir: 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 1 1 1 1 1 2 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 14 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 3 3 2 5 8 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2 4 3 12 2 1 1 1 1 0 4 5 24 100 3 3 1 2 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 t 1H J 22 | 79 78 ddd 1H J 13 22 81 | 77 76 m 2H | 74 74 t 1H J 81 | 70 70 d 1H J 170 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1C(=O)C(O)(Cc2ccc(OC)cn2)c2cc(Cl)ccc21 | ir: 0 1 0 0 2 2 2 2 1 2 1 2 1 2 1 1 3 2 1 1 0 1 1 5 1 1 1 0 4 1 0 2 1 1 0 0 1 1 3 2 5 1 0 0 0 0 0 0 0 0 1 0 1 10 23 2 1 0 0 1 2 0 0 1 0 0 1 1 3 0 3 0 0 0 0 0 0 0 0 0 0 2 3 2 1 6 5 1 4 4 1 1 1 1 1 1 1 1 0 0 1 3 8 2 1 2 2 3 3 1 2 1 0 0 0 0 0 1 0 5 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 12 1 0 0 0 0 1 4 1 0 1 0 2 10 3 3 5 1 0 0 0 0 0 0 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 3 2 3 14 8 2 2 0 6 100 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 18 | 76 76 d 1H J 22 | 73 72 m 2H | 70 70 m 2H | 43 42 s 1H | 41 40 m 2H | 39 39 s 3H | 39 38 m 1H | 36 36 dd 1H J 9 152 | 18 16 m 2H | 11 10 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=NCCN1CCO | ir: 6 7 1 11 22 13 18 9 7 2 9 3 3 2 2 1 1 5 2 2 2 1 1 2 5 1 1 0 1 1 1 1 1 2 1 2 2 2 1 2 0 1 1 1 1 1 1 1 1 0 1 1 2 2 2 0 0 0 0 1 1 1 1 1 2 3 4 6 3 6 2 0 1 1 0 0 1 1 1 1 2 4 6 4 4 11 33 29 21 7 5 4 3 9 3 1 1 1 2 1 0 0 0 1 0 0 1 0 0 0 1 1 1 1 7 7 2 2 1 1 1 4 1 2 2 2 2 2 3 2 1 3 8 10 11 4 2 0 1 0 0 0 0 1 4 14 19 1 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 1 0 0 0 0 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 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 2 1 1 1 1 1 1 2 4 4 1 1 1 1 3 1 2 2 62 57 100 5 2 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 38 37 m 2H | 36 35 m 8H | 22 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1ccccc1Cl)Nc1ccc(-c2cn[nH]c2)cc1 | ir: 2 2 3 3 5 5 4 13 9 9 4 12 17 8 8 13 8 3 2 3 6 5 1 3 5 4 2 4 5 4 9 15 5 14 20 14 10 8 25 25 17 8 37 14 12 36 77 43 11 38 7 12 13 32 32 49 75 24 10 1 6 3 2 1 2 2 2 4 12 4 4 2 1 3 1 3 3 4 6 4 3 1 2 2 2 0 4 11 15 23 19 4 6 17 4 2 0 1 3 6 13 4 2 10 46 3 3 1 0 2 1 4 15 7 5 4 5 6 11 11 11 5 2 6 7 2 4 4 3 3 8 8 4 1 2 3 33 12 2 10 9 8 7 12 4 11 16 67 45 32 37 18 21 24 11 6 11 29 3 1 2 2 1 1 2 2 1 0 1 2 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 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 3 6 2 2 2 4 2 2 6 9 8 1 53 68 42 19 40 35 4 3 2 2 3 2 1 2 1 2 2 1 2 4 3 3 7 6 22 56 8 30 100 25 3 3 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 94 94 s 1H | 83 83 d 1H J 16 | 79 78 dd 1H J 17 34 | 77 76 m 2H | 76 75 m 2H | 74 73 m 2H | 73 72 m 2H | 37 37 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC(CCC#N)CC1Nc1c(N)cnc2[nH]ccc12 | ir: 3 1 1 4 5 5 9 12 5 3 4 4 1 3 1 3 4 4 2 3 2 3 4 4 1 8 8 4 3 2 1 2 1 2 1 1 2 2 1 2 2 1 2 7 4 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 2 0 1 2 1 1 1 1 2 3 5 1 1 1 3 5 2 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 5 4 3 2 1 1 1 1 1 0 1 1 1 2 1 1 2 6 1 1 1 1 1 1 1 1 0 1 1 2 2 4 2 1 1 5 2 1 1 1 2 1 1 2 1 1 2 3 21 20 13 8 34 2 2 1 0 3 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 4 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 1 0 1 0 1 1 1 1 1 1 1 1 1 2 1 2 3 2 2 1 1 1 3 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 2 2 3 9 11 9 9 5 2 7 100 5 1 1 1 1 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 75 74 dd 1H J 49 64 | 67 67 d 1H J 49 | 60 59 d 1H J 71 | 47 47 s 2H | 37 36 dddd 1H J 24 40 48 99 | 25 24 dt 1H J 81 106 | 24 23 dt 1H J 81 106 | 21 20 m 1H | 19 15 m 7H | 15 14 m 1H | 9 9 dd 3H J 15 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)[C@@H]1CCN(c2ccc3c(C(=O)NCC4(O)CCC(F)(F)CC4)c(Cl)ccc3n2)C1 | ir: 7 8 9 6 4 7 3 3 12 7 5 9 6 7 4 4 7 3 1 5 2 3 6 5 4 4 5 7 7 2 1 6 3 8 3 6 5 11 20 6 8 6 4 3 2 3 1 3 11 1 1 1 1 8 8 71 17 5 9 16 2 3 1 2 2 2 2 2 5 1 4 2 1 1 3 2 2 3 3 8 5 1 2 2 4 6 12 6 13 5 1 4 5 2 11 17 15 11 5 3 1 2 3 6 2 3 5 5 24 11 9 2 1 2 2 3 1 8 11 5 2 11 6 5 4 5 9 6 2 7 13 2 6 2 6 2 3 7 2 1 4 10 2 6 10 14 17 39 8 3 3 63 5 3 2 0 1 8 5 1 1 1 0 0 0 4 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 2 3 4 2 1 2 3 3 2 6 12 1 11 21 13 20 13 18 88 100 19 27 13 3 2 2 1 1 1 1 1 1 1 1 2 8 25 11 4 2 2 2 2 1 1 0 1 1 0 0 0 0 0 1 0 1 1 0 0 1 0 1 1 0 0 0 1 0 1 1 0 0 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 79 | 80 80 d 1H J 84 | 76 76 d 1H J 84 | 72 72 t 1H J 59 | 71 71 d 1H J 79 | 38 37 ddd 1H J 8 38 121 | 36 36 ddd 1H J 50 68 138 | 36 34 m 4H | 33 32 s 1H | 31 31 tddd 1H J 20 31 56 70 | 23 23 d 5H J 15 | 22 18 m 9H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(-c2cccc(F)c2)n(C)c1=S | ir: 0 3 6 3 3 4 8 3 1 4 8 10 2 6 10 3 2 16 8 3 2 8 8 1 15 30 9 21 11 9 8 3 3 5 5 8 18 6 5 2 3 4 4 2 3 5 10 26 24 11 4 2 9 7 3 1 3 5 3 0 3 5 3 1 4 6 4 6 31 15 10 5 8 7 4 6 8 9 7 16 17 19 11 3 5 4 4 9 8 4 2 2 5 5 3 4 6 4 1 3 6 8 1 4 5 4 2 5 19 6 2 4 6 3 3 6 20 24 7 16 18 5 1 20 22 6 2 14 15 5 3 19 36 9 1 96 100 12 9 7 9 10 41 64 7 4 4 4 4 3 3 15 13 3 13 24 5 2 3 4 3 3 4 5 3 2 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 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 2 2 5 5 3 4 5 5 5 8 8 8 7 5 8 8 3 7 9 33 60 93 72 10 6 7 7 4 4 4 5 3 2 4 5 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 77 77 ddd 1H J 11 22 72 | 76 75 dt 1H J 22 120 | 75 74 m 1H | 73 72 dddd 1H J 11 22 79 101 | 38 38 s 3H | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCOc1cnc2c(n1)CCCC2 | ir: 9 5 0 2 6 8 0 4 9 22 65 20 18 3 5 21 6 16 3 1 3 2 6 2 6 5 3 2 2 2 2 2 2 2 3 2 3 4 2 5 2 1 1 2 2 1 2 4 6 1 8 3 5 2 5 4 4 5 5 6 7 3 2 5 6 5 5 2 5 5 6 3 1 2 2 2 2 2 1 1 2 2 3 3 73 87 100 40 8 11 9 17 4 12 5 5 1 2 2 2 2 2 2 4 3 2 4 10 15 8 9 5 3 3 6 16 12 14 5 6 2 4 18 13 5 6 5 4 3 8 6 2 1 3 10 9 7 2 2 2 1 2 2 2 2 4 18 24 2 2 2 1 1 2 2 2 2 2 2 1 1 2 1 1 1 2 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 2 2 1 1 2 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 3 4 4 3 4 3 3 2 2 5 5 19 5 3 2 2 2 2 1 1 2 13 38 23 13 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 77 76 s 1H | 43 42 t 2H J 51 | 38 38 dt 2H J 51 62 | 36 36 t 1H J 61 | 29 27 m 4H | 20 19 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CNCc1ccccc1C(F)(F)C(F)(F)c1ccccc1 | ir: 1 1 1 3 1 1 1 2 4 3 3 1 2 8 4 5 2 2 2 1 2 2 5 2 2 3 2 10 11 6 6 7 13 4 1 3 2 0 1 4 6 90 59 13 1 3 2 2 1 2 1 1 2 6 9 0 1 2 1 0 2 4 3 1 1 3 2 5 5 19 16 14 2 3 5 19 5 3 2 1 1 2 6 3 2 2 1 1 2 2 5 5 5 12 6 4 4 2 3 6 7 12 5 3 9 23 6 3 13 3 3 2 1 2 5 5 1 2 1 5 7 3 5 5 4 3 4 3 3 3 2 2 2 3 5 26 9 29 8 15 24 23 16 17 8 23 10 3 2 15 4 3 3 4 25 14 2 1 1 3 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 2 2 2 1 4 8 17 100 38 8 5 2 2 4 2 1 2 2 1 1 2 2 1 2 3 5 6 4 20 24 16 18 6 7 6 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 84 dt 1H J 9 60 | 76 76 dq 1H J 16 87 | 76 75 m 2H | 75 73 m 6H | 73 72 td 1H J 13 71 | 45 45 dt 2H J 9 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1ccc(/C=C/C(=O)c2c(OC)cc3c(c2O)C=CC(C)(CCC=C(C)C)O3)cc1 | ir: 3 4 4 5 4 4 4 3 4 4 6 4 8 6 7 9 6 8 11 10 13 13 3 12 11 27 8 9 9 9 5 6 9 7 5 4 3 11 23 7 6 15 4 4 4 5 12 13 3 4 6 6 7 3 9 53 8 3 4 5 11 10 5 3 4 7 10 14 6 5 4 8 12 6 7 8 11 14 4 3 4 10 17 4 5 5 10 7 5 9 5 12 17 39 23 14 6 7 5 4 9 6 3 3 3 4 5 9 6 4 3 3 24 6 4 4 6 5 6 8 8 5 3 4 5 5 4 5 3 3 2 4 6 4 4 7 13 7 5 4 18 5 4 3 3 3 5 16 8 3 5 2 4 30 7 2 10 12 4 4 8 5 3 17 4 0 2 9 3 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 3 2 3 3 3 4 3 3 3 5 3 4 3 4 4 4 5 15 51 4 34 74 11 4 6 15 100 39 8 3 4 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 79 79 d 1H J 159 | 75 74 m 3H | 71 70 m 2H | 68 67 d 1H J 92 | 63 62 s 1H | 56 55 dp 1H J 9 92 | 52 52 s 2H | 52 51 m 1H | 39 39 s 3H | 35 35 s 3H | 22 21 m 3H | 19 18 dddt 1H J 9 71 91 108 | 17 16 hept 3H J 12 | 16 16 hept 3H J 12 | 15 14 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(-c2c(Cl)cc(Cl)c(N)c2Br)c(Br)c1OC(F)F | ir: 18 16 14 7 8 15 11 8 4 7 4 6 5 4 3 3 3 3 9 4 4 12 7 7 32 5 2 5 3 3 3 3 9 2 2 4 4 3 2 6 4 8 9 8 3 4 2 7 7 13 4 8 16 1 3 4 2 1 3 6 4 28 24 6 5 9 22 31 5 9 10 11 11 7 73 35 7 33 9 7 3 5 1 6 18 6 3 3 1 2 2 2 1 1 2 2 1 1 2 12 1 2 31 9 2 3 3 5 2 3 4 3 3 3 16 7 5 3 6 4 2 4 3 3 4 8 4 1 2 4 36 3 2 2 3 7 2 2 2 2 1 1 12 1 2 3 2 3 4 29 3 4 4 7 20 35 14 4 79 42 6 5 2 0 1 3 2 0 2 3 2 0 2 2 1 1 2 2 1 1 1 2 1 0 2 2 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 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 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 7 4 2 2 3 6 5 5 4 6 7 14 16 19 11 10 14 66 26 5 4 6 3 2 2 3 2 1 2 3 1 1 2 3 2 4 23 3 1 1 2 2 1 1 3 3 0 48 100 12 3 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 3 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 75 74 s 1H | 67 66 s 1H | 53 53 s 2H | 37 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(=S)NCCSCc1cc[nH]n1)c1ccccc1 | ir: 5 17 12 7 5 4 3 2 4 5 10 3 3 2 1 1 2 1 0 1 2 1 1 2 2 1 1 1 2 2 3 8 10 11 16 12 14 41 36 23 11 15 68 100 40 13 6 9 4 4 5 4 8 21 13 21 39 77 27 8 3 3 2 3 1 1 4 3 5 5 3 2 1 0 2 4 2 3 4 5 1 0 3 2 1 1 2 3 3 2 6 13 5 33 6 5 3 2 2 2 0 1 2 3 2 3 17 3 3 5 3 3 2 5 3 3 3 5 3 3 4 16 5 5 3 3 3 1 2 2 3 2 2 2 15 10 2 19 11 2 2 6 53 26 11 16 15 10 6 63 59 25 34 18 12 21 4 4 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 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 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 2 4 3 2 1 3 2 2 2 14 9 4 5 35 11 10 15 14 49 4 3 2 1 1 1 2 1 1 2 2 2 4 4 6 5 13 16 9 17 59 80 25 10 5 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0; 1HNMR: 85 85 t 1H J 38 | 78 77 m 2H | 76 75 m 3H | 74 74 dd 1H J 17 33 | 61 61 dt 1H J 9 17 | 38 37 d 2H J 7 | 36 35 td 2H J 36 43 | 30 29 t 2H J 43 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1 | ir: 0 5 5 2 3 5 3 2 2 3 2 2 1 3 7 3 3 3 6 3 9 2 1 2 2 2 3 9 15 12 12 12 4 6 10 3 5 4 20 16 13 8 3 3 1 5 13 44 9 25 6 4 2 3 2 10 7 4 2 1 1 1 2 1 8 2 4 10 11 3 1 1 2 10 2 2 2 1 1 1 5 4 2 4 1 1 1 2 1 3 5 2 2 5 10 3 3 5 30 14 14 6 4 4 2 22 5 2 2 2 1 2 3 12 11 2 2 2 3 3 4 2 3 20 13 6 5 1 18 3 2 2 2 1 1 1 2 2 3 3 4 48 8 41 15 17 19 100 18 2 2 4 3 33 5 6 12 6 1 2 1 2 12 6 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 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 1 1 4 7 2 2 2 1 3 4 3 5 13 12 11 15 34 6 2 3 2 2 1 2 2 2 1 1 1 1 2 1 2 2 2 2 15 18 42 24 21 7 4 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 99 99 s 1H | 79 78 t 1H J 20 | 76 75 dt 1H J 19 70 | 75 74 m 2H | 37 37 s 3H | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)[nH]c(=O)c2c(N)c(N)ccc21 | ir: 7 7 3 6 7 26 10 7 19 14 3 5 8 5 9 16 19 16 7 7 7 12 7 10 6 7 8 10 8 5 6 7 5 5 4 6 6 4 5 7 6 6 4 8 10 4 5 6 7 6 5 6 5 3 7 13 5 5 6 17 6 7 5 6 6 5 14 16 5 5 5 5 4 4 5 5 4 4 6 6 10 9 5 6 27 7 6 6 7 5 6 5 5 5 5 5 3 4 5 5 4 7 7 5 3 4 6 14 5 4 6 6 8 13 8 5 6 6 11 7 2 4 5 4 3 5 5 4 3 7 11 5 4 6 6 15 8 5 14 25 28 13 6 10 5 5 5 13 7 27 10 31 5 6 6 25 48 100 28 2 6 9 6 3 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 3 4 5 4 3 4 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 3 3 5 5 4 3 5 5 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 6 5 4 9 16 8 4 4 5 4 4 6 12 23 20 36 11 5 5 6 8 7 15 17 8 4 4 5 5 3 3 6 7 0 50 7 5 5 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 4 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 99 99 s 1H | 75 75 d 1H J 84 | 69 68 d 1H J 84 | 64 64 s 2H | 48 48 s 2H | 35 35 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2nc(N[C@H]3CCNC3)nc3ccccc23)CC1 | ir: 6 8 6 5 0 4 5 4 4 7 6 7 4 2 9 9 5 7 2 3 1 3 5 4 3 4 3 4 4 30 100 3 5 1 4 4 4 2 2 2 1 4 9 10 4 2 5 6 24 6 5 2 3 3 4 2 8 5 3 2 3 25 16 5 5 4 2 2 3 3 2 6 4 2 4 6 3 2 1 0 2 1 3 27 18 5 4 2 1 1 1 1 0 1 1 1 1 6 3 3 3 4 2 10 14 10 9 13 11 5 11 9 12 13 13 3 2 14 6 5 7 6 10 5 5 4 5 2 5 4 1 3 7 22 18 3 4 3 2 3 8 2 1 4 32 21 28 7 39 5 7 30 3 4 12 5 3 62 6 1 2 0 1 2 6 14 2 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 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 12 6 13 11 31 9 2 4 1 1 1 1 1 1 0 0 1 1 1 0 2 2 4 9 2 3 1 6 28 43 21 6 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 dd 1H J 15 99 | 80 80 dd 1H J 15 72 | 79 78 td 1H J 13 72 | 75 75 ddd 1H J 13 70 99 | 63 63 d 1H J 70 | 42 41 ddtt 1H J 16 33 51 68 | 39 38 m 4H | 37 36 m 4H | 33 32 m 2H | 31 30 m 2H | 25 25 tt 1H J 29 38 | 22 21 dtd 1H J 16 35 135 | 20 19 dddd 1H J 16 35 52 136 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1F | ir: 0 0 0 0 1 1 0 0 0 1 5 1 0 1 0 1 0 1 1 7 2 3 1 0 0 2 2 11 6 1 1 0 1 0 1 1 1 3 2 2 8 34 11 3 27 1 2 1 0 0 0 5 1 7 9 17 2 2 1 2 3 2 3 23 13 15 8 18 8 1 1 0 1 1 1 1 1 1 1 0 3 2 1 2 1 0 0 1 1 2 1 1 0 1 0 0 1 0 0 0 1 1 0 1 0 0 1 9 2 1 0 0 0 0 1 0 0 0 5 7 1 2 5 3 1 1 2 2 1 1 2 11 11 7 8 0 0 10 18 0 0 0 7 1 2 1 1 1 8 2 4 6 4 5 1 0 1 1 4 27 29 1 1 1 16 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 0 1 0 0 0 0 1 0 0 1 1 1 2 2 4 8 4 13 100 36 27 5 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 dd 1H J 17 80 | 77 76 m 2H | 76 76 dd 1H J 14 84 | 75 75 dd 1H J 21 121 | 74 74 ddd 1H J 14 69 80 | 70 69 dd 1H J 47 94 | 69 68 s 1H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc2c(c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n1)CCCN2 | ir: 17 16 13 16 4 5 3 9 3 5 4 3 17 10 29 5 2 4 3 3 2 3 3 5 2 1 2 3 3 3 5 3 8 2 3 2 2 6 2 1 3 4 13 10 2 2 3 2 3 7 4 8 8 10 22 62 13 10 7 6 7 3 4 4 6 7 4 7 5 8 3 3 4 1 3 3 6 4 5 2 1 1 1 1 11 3 16 1 0 2 1 1 1 1 2 1 2 1 3 4 3 4 4 3 0 0 1 1 1 1 2 8 4 3 3 5 5 6 3 2 2 3 2 2 2 2 3 2 1 1 3 1 2 2 2 3 1 4 10 10 3 5 9 35 11 30 24 22 7 3 32 27 19 74 14 2 2 3 4 1 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 0 2 3 4 2 4 31 8 4 4 2 1 1 2 2 1 1 1 0 1 1 3 1 3 23 8 6 3 3 3 4 4 31 11 2 2 8 100 6 1 2 1 2 0 0 1 1 0 0 1 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 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; 1HNMR: 81 81 dd 1H J 14 64 | 80 80 dd 1H J 11 79 | 78 78 m 2H | 77 76 ddt 1H J 15 72 88 | 76 75 ddd 1H J 11 65 75 | 75 74 m 3H | 75 74 ddd 1H J 13 71 82 | 68 68 t 1H J 38 | 65 65 s 2H | 35 34 m 2H | 29 28 t 2H J 84 | 21 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc(Nc2c(CC3CC4C=CC3C4)cc(C(=O)O)cc2S(=O)(=O)NC(C)=O)cc1 | ir: 2 11 6 14 9 4 1 4 3 6 8 11 10 3 5 10 6 9 4 18 82 53 26 26 39 43 6 8 7 5 27 24 17 18 8 8 9 4 2 1 1 1 1 0 2 3 4 5 2 5 9 11 3 2 4 3 7 12 1 1 1 5 1 0 3 2 3 2 6 10 6 3 4 0 2 5 6 5 41 8 2 16 4 3 3 12 14 6 3 1 3 1 1 2 2 1 2 6 3 1 2 6 10 5 7 10 7 44 7 2 2 2 3 2 1 2 2 6 4 2 3 2 2 2 1 1 4 5 5 3 2 2 2 2 1 8 9 60 13 5 1 3 8 10 10 62 21 13 4 1 6 4 12 5 6 38 17 1 3 1 1 1 1 1 2 4 1 0 0 0 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 1 2 2 3 4 3 2 3 13 22 56 16 4 3 3 2 1 1 3 13 100 46 10 2 3 4 0 1 2 2 4 8 6 12 32 18 6 11 6 4 3 3 5 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 94 s 1H | 85 85 s 1H | 82 82 d 1H J 20 | 80 79 s 1H | 78 77 dt 1H J 9 20 | 77 76 m 2H | 70 70 m 2H | 60 59 dtt 2H J 9 22 46 | 30 30 ddd 1H J 8 60 147 | 29 28 dtdt 2H J 13 27 38 78 | 28 27 ddd 1H J 8 60 146 | 22 21 m 1H | 22 21 s 2H | 20 20 s 2H | 18 17 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1nccc1C1=C(COc2ccc3cn(C)nc3c2C=O)CCOC1 | ir: 16 9 21 15 17 6 4 7 7 8 17 50 32 10 13 5 3 6 8 3 6 6 10 21 13 9 8 18 15 22 28 11 5 2 4 4 16 7 6 22 6 8 8 3 4 7 5 5 4 13 34 93 51 84 26 10 8 17 5 15 16 25 13 14 6 15 19 10 10 7 9 15 11 31 66 13 37 74 29 12 3 0 11 14 17 60 26 15 4 7 4 4 9 7 15 12 29 14 11 22 30 23 12 7 10 8 17 18 33 18 63 15 4 13 9 13 7 8 14 10 9 8 16 16 17 25 33 6 8 14 16 96 7 8 11 5 1 7 7 12 13 9 18 10 5 6 12 8 14 20 22 3 31 71 11 9 4 6 23 80 13 33 8 2 2 4 3 2 3 5 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 2 1 1 3 3 2 1 3 3 2 2 3 3 2 3 5 5 3 21 6 7 8 11 7 10 5 6 17 17 21 21 33 74 30 31 54 74 100 47 32 14 9 5 8 3 0 4 5 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 2 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 3 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 79 79 m 2H | 75 74 d 1H J 40 | 70 70 d 1H J 84 | 64 64 d 1H J 42 | 49 48 p 1H J 47 | 46 46 t 2H J 10 | 44 44 p 2H J 10 | 40 40 s 3H | 37 37 m 2H | 26 25 m 2H | 15 14 d 6H J 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cnc(On2nnc3ccccc32)nc1Nc1cnc2ccccc2c1 | ir: 1 1 2 2 5 1 1 1 2 1 2 2 4 4 7 3 4 2 4 6 4 4 2 2 2 2 3 2 3 1 1 2 2 2 1 2 2 1 1 2 3 0 19 9 4 9 100 39 49 10 4 0 2 2 2 1 5 2 2 1 3 2 1 2 2 1 1 1 3 2 2 1 2 1 2 3 3 2 1 1 2 6 8 1 1 1 1 1 1 1 1 1 3 4 2 2 1 1 2 2 1 1 2 2 2 4 2 2 4 1 1 1 3 1 1 1 1 4 1 2 1 7 1 5 7 2 2 4 1 1 3 6 2 2 1 1 1 1 1 2 2 11 8 7 5 8 2 2 2 1 1 3 1 1 1 4 22 15 23 9 6 10 2 1 1 2 1 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 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 2 3 5 15 8 3 2 2 1 1 1 1 1 1 1 1 1 1 2 2 8 14 2 2 2 1 3 7 6 9 10 3 2 21 49 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; 1HNMR: 88 88 d 1H J 16 | 85 84 s 1H | 80 80 ddd 2H J 14 76 157 | 78 78 m 3H | 77 77 m 1H | 76 75 m 2H | 75 75 m 1H | 75 74 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CC=C(c2cccc(S(C)=O)c2F)CC1 | ir: 8 10 11 4 6 18 10 4 0 6 8 3 0 6 8 3 3 7 10 3 4 18 25 6 2 6 6 2 1 6 6 1 3 9 6 5 27 45 17 6 14 9 12 2 14 34 12 9 21 18 17 4 4 9 5 1 6 15 19 8 9 11 13 7 46 31 25 19 27 13 8 2 10 10 10 2 7 9 4 19 39 22 24 8 51 36 6 4 5 7 16 11 7 10 12 11 12 11 29 25 13 13 10 16 21 6 4 14 18 24 11 8 11 12 19 24 36 10 32 11 17 5 3 6 10 5 1 6 12 6 9 23 14 27 43 26 11 5 11 44 42 5 3 7 8 22 5 7 5 2 4 9 16 9 3 10 8 2 5 49 7 1 4 7 4 0 4 7 4 1 4 7 4 0 4 7 4 1 4 7 3 1 4 6 3 1 5 6 3 1 5 6 2 1 5 6 2 2 5 5 2 2 5 5 2 2 6 5 1 3 6 5 1 3 6 4 1 3 6 4 1 3 7 4 1 3 7 4 1 4 7 3 1 4 7 3 1 4 6 3 1 4 6 3 1 5 6 3 2 5 6 3 2 5 5 2 2 5 6 2 3 7 6 2 3 6 5 2 4 7 9 6 6 9 11 3 6 10 11 3 7 13 24 20 33 57 70 100 74 25 7 5 7 9 5 2 4 6 3 1 5 6 3 2 5 6 3 2 5 5 3 2 5 5 2 2 5 5 2 3 5 5 2 3 6 4 2 3 6 4 1 3 6 4 1 3 6 4 1 4 6 4 1 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 2 4 5 3 2 5 5 3 2 5 5 2 2 5 5 2 2 5 5 2 3 5 4 2 3 5 4 2 3 6 4 2 3 6 4 1 3 6 4 1 4 6; 1HNMR: 78 78 ddd 1H J 12 37 86 | 76 75 ddd 1H J 11 40 86 | 74 73 t 1H J 86 | 62 61 tt 1H J 9 35 | 34 33 dt 2H J 10 34 | 29 28 m 4H | 28 28 s 3H | 27 26 q 2H J 68 | 11 10 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)/C=C/c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | ir: 3 3 6 4 2 2 3 3 3 4 5 21 9 5 16 9 4 4 9 5 9 15 100 16 12 5 8 6 3 7 8 6 4 4 4 2 2 3 12 14 88 11 7 5 5 5 4 7 7 5 3 4 4 5 17 20 14 8 6 2 2 3 2 1 2 3 4 5 6 23 6 1 3 3 3 5 11 11 76 14 6 13 5 3 3 4 2 4 9 3 2 2 3 3 2 2 2 3 4 8 8 5 3 4 4 3 3 4 4 3 2 2 9 10 4 2 3 3 2 2 5 3 4 4 6 4 5 4 18 5 3 3 2 3 3 14 3 2 3 3 7 33 19 16 15 8 4 5 6 23 25 24 12 14 14 4 3 2 2 3 3 6 3 3 3 2 2 24 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 1 1 3 3 2 2 3 2 2 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 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 3 1 3 6 3 0 8 30 31 83 48 12 5 3 3 2 2 2 4 8 2 2 2 2 2 2 2 2 2 3 3 5 12 13 20 5 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 87 87 s 1H | 81 81 m 2H | 78 77 m 2H | 77 76 m 5H | 75 74 m 5H | 74 73 m 1H | 65 64 d 1H J 165 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2ccc3[nH]cc(C4=C(c5cn6c7c(cccc57)CCC6)C(=O)NC4=O)c3c2)c1 | ir: 1 2 2 2 7 1 3 1 1 2 2 1 1 1 3 1 1 2 2 2 0 5 2 4 2 8 12 3 2 2 2 2 1 2 5 1 8 1 5 1 1 3 3 1 2 3 40 100 15 2 2 2 7 18 18 2 1 2 1 0 1 2 1 0 2 4 4 2 11 8 1 4 9 4 2 2 3 7 1 1 2 2 1 1 2 1 1 1 2 3 2 1 2 2 1 1 2 5 12 6 2 1 2 2 10 2 1 11 5 20 6 5 5 5 2 1 2 2 3 22 3 7 2 2 2 1 1 2 2 1 1 1 1 2 0 1 1 2 4 6 13 20 1 4 4 1 1 2 1 1 1 5 5 8 2 2 10 1 3 33 7 4 39 3 2 1 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 1 2 2 2 1 2 1 2 3 3 4 24 16 8 18 16 5 3 2 1 2 2 1 0 1 1 1 0 1 1 1 1 1 1 2 46 28 33 9 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 83 d 1H J 24 | 79 79 dd 1H J 14 71 | 78 78 d 1H J 70 | 77 77 dd 1H J 24 84 | 75 74 d 1H J 84 | 74 73 m 5H | 73 73 t 1H J 71 | 72 72 m 1H | 71 71 dq 1H J 10 71 | 40 39 m 2H | 29 28 m 2H | 21 20 m 2H | 20 19 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCc1ccccn1)Cc1cc(O)cc(-c2cc(Cl)ccn2)n1 | ir: 7 7 8 15 10 6 3 2 6 5 13 3 12 5 14 2 4 1 2 2 3 2 5 2 2 2 2 2 11 3 1 2 4 3 35 10 32 5 9 6 5 3 2 8 13 3 2 1 4 1 3 2 3 5 28 9 6 1 2 4 3 9 3 4 15 55 89 18 12 17 7 1 16 9 6 1 3 4 2 0 12 55 59 15 8 3 3 3 12 3 17 6 22 6 3 2 1 2 7 2 1 4 11 4 6 3 2 1 3 1 2 2 1 2 2 2 1 3 2 5 4 3 2 2 3 6 5 2 2 2 3 1 3 39 9 13 9 7 7 5 2 3 4 22 39 9 43 4 5 7 3 4 5 2 30 10 17 53 18 8 7 18 16 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 2 2 1 2 1 1 1 1 2 2 1 1 2 2 2 2 3 2 3 3 4 2 3 8 6 16 21 46 14 11 3 3 3 7 100 6 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 86 86 d 1H J 33 | 84 84 dd 1H J 17 41 | 82 82 d 1H J 21 | 76 75 td 1H J 16 73 | 75 75 s 1H | 74 73 d 1H J 20 | 72 71 m 3H | 69 69 dt 1H J 9 20 | 40 39 d 2H J 10 | 30 30 m 2H | 30 29 ddt 2H J 10 54 62 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C=CC(=O)O)cc1OC1CCCC1 | ir: 1 1 0 1 1 1 1 1 2 5 7 15 4 2 1 1 2 2 5 8 10 63 59 7 8 6 2 4 1 1 0 1 1 0 0 2 1 1 1 2 1 1 1 1 1 0 0 1 1 0 0 1 1 6 5 4 1 0 1 2 1 1 4 6 3 1 1 1 1 3 1 2 1 1 2 3 5 9 9 10 8 3 1 1 1 3 4 7 5 3 4 5 2 1 1 1 0 0 1 5 2 1 1 1 1 1 3 2 4 4 3 1 2 1 2 1 0 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 3 4 2 2 1 1 1 1 1 4 4 8 3 34 6 2 2 3 2 1 2 2 2 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 2 2 1 1 2 2 0 2 5 9 9 9 10 11 8 3 2 0 0 2 4 25 100 8 0 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 77 76 m 1H | 73 73 d 1H J 20 | 71 71 m 1H | 69 69 d 1H J 84 | 64 63 d 1H J 167 | 48 47 p 1H J 36 | 39 38 s 3H | 20 18 m 5H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1C[C@H](CN)N(C(=O)OC(C)(C)C)C1 | ir: 17 9 3 4 4 6 9 7 13 12 17 17 15 3 12 7 5 9 8 5 5 3 3 10 8 5 5 1 2 2 4 9 12 6 12 1 2 73 18 22 8 14 12 4 3 7 4 9 15 4 5 5 5 59 11 18 27 18 20 9 6 5 11 9 9 45 10 11 26 24 10 53 18 35 14 19 13 23 9 4 19 18 26 64 26 11 7 4 4 37 13 42 22 8 15 7 2 4 10 6 21 8 6 3 4 2 7 4 2 4 6 6 11 14 10 10 5 4 11 8 24 11 7 10 4 11 8 11 16 12 10 38 60 30 23 54 38 10 10 3 10 10 2 7 10 2 4 7 9 2 8 61 6 4 1 2 1 0 2 4 11 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 2 3 3 4 7 4 2 2 4 5 8 7 28 11 19 54 19 13 5 2 2 2 3 1 2 3 4 7 13 16 32 19 8 5 3 3 5 18 100 10 2 2 1 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 0 0 1; 1HNMR: 79 79 d 1H J 22 | 75 74 dd 1H J 21 85 | 74 72 m 6H | 71 70 d 1H J 84 | 46 45 dt 1H J 8 132 | 44 44 dt 1H J 8 132 | 40 39 s 3H | 39 39 m 1H | 39 38 tdd 1H J 14 35 69 | 38 37 m 1H | 37 36 dd 1H J 59 97 | 30 29 dtd 1H J 46 65 113 | 27 26 m 3H | 21 20 ddd 1H J 41 51 116 | 18 18 m 1H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cnccc1NC(=O)C(NC(=O)OCc1ccccc1)C(C)C | ir: 19 8 5 5 11 4 2 7 12 8 2 9 7 4 1 6 10 7 3 7 11 4 3 6 7 4 6 18 23 22 27 11 15 8 17 13 17 6 11 24 48 41 8 14 9 20 22 10 5 5 4 7 5 6 4 9 10 1 6 7 4 0 3 6 4 19 16 7 7 5 7 13 7 18 11 10 4 4 9 10 4 1 5 6 2 1 6 7 12 10 7 5 2 7 9 6 3 6 18 6 1 3 8 4 7 4 14 6 4 4 8 8 7 9 18 10 1 6 6 5 1 5 9 6 5 4 7 4 0 4 8 5 3 21 14 16 5 5 5 5 4 22 59 100 46 13 17 15 24 62 6 5 8 17 9 24 34 12 8 2 10 29 35 3 3 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 1 1 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 5 4 1 3 5 4 2 3 6 4 1 3 7 6 6 8 12 14 8 13 52 27 21 11 6 4 3 5 5 3 2 4 5 3 2 4 5 5 6 6 8 8 8 14 53 65 31 17 11 3 5 6 5 2 3 5 4 1 2 4 3 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1; 1HNMR: 90 90 d 1H J 14 | 85 85 dd 1H J 13 44 | 82 82 d 1H J 45 | 74 73 m 6H | 62 61 d 1H J 90 | 51 51 s 2H | 44 43 ddp 1H J 16 62 93 | 39 38 s 3H | 21 20 dp 1H J 66 131 | 10 9 ddd 6H J 16 66 193 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(F)c(F)c1C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 | ir: 7 15 7 6 13 14 18 18 18 8 28 23 41 17 9 9 30 6 3 7 2 2 3 2 1 1 2 5 5 16 12 3 1 6 11 2 2 2 11 7 7 16 3 2 1 1 1 1 2 6 8 3 6 10 13 7 3 3 7 2 6 4 4 3 3 2 3 4 4 4 5 3 4 1 4 1 1 1 1 1 1 1 1 1 5 1 4 5 1 1 2 2 1 1 1 3 1 2 3 5 4 9 18 19 3 25 35 15 8 16 61 34 23 23 15 10 6 30 37 51 25 35 51 48 5 14 6 11 14 19 27 20 10 3 5 7 22 19 14 79 11 20 14 25 7 5 3 4 3 4 19 41 32 10 1 2 1 0 1 27 2 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 2 7 6 6 5 5 7 10 7 8 9 9 19 17 13 100 55 37 56 12 3 10 5 2 1 2 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 2H | 40 39 dd 1H J 34 116 | 37 37 dd 1H J 61 116 | 36 35 m 1H | 34 33 dddd 2H J 35 45 60 121 | 25 25 d 3H J 9 | 20 18 m 2H | 18 16 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(N2CC[C@H](NCc3ccc(Cl)cc3Cl)C2)nc1 | ir: 1 5 1 1 1 4 2 5 1 6 2 2 1 1 1 5 2 1 1 2 1 1 1 1 1 1 2 5 1 2 3 1 3 3 12 75 23 5 14 12 6 1 1 2 3 4 19 7 5 5 3 1 15 23 16 6 2 3 4 8 4 0 1 2 2 11 9 17 4 2 13 3 6 7 1 2 13 3 1 2 2 3 2 2 1 1 2 2 2 2 2 2 4 14 3 4 2 2 4 2 3 21 25 4 2 3 2 3 2 4 12 5 5 4 13 10 5 3 6 15 6 5 5 8 6 4 5 4 2 1 4 3 15 9 9 4 5 6 13 2 2 4 5 1 3 28 3 4 18 8 3 3 37 3 2 3 1 2 3 98 4 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 2 2 13 3 17 16 7 4 4 1 1 1 1 1 1 1 1 1 2 3 1 2 3 4 6 100 7 2 5 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 83 82 d 2H J 9 | 74 73 d 1H J 21 | 73 73 dt 1H J 8 81 | 73 72 dd 1H J 21 82 | 41 40 ddd 1H J 8 54 158 | 39 38 m 2H | 38 37 dd 1H J 49 147 | 37 36 ddd 1H J 60 79 158 | 36 34 m 2H | 26 25 m 4H | 22 21 dddd 1H J 16 60 78 124 | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CSCCCCCCCCCCCCO)cc1 | ir: 3 2 2 3 1 2 2 3 7 4 6 9 3 5 7 3 3 5 4 2 1 1 1 1 1 1 1 3 13 7 2 1 1 2 6 3 2 4 7 10 12 32 10 6 7 5 3 6 3 3 4 7 5 7 12 100 18 8 3 6 5 10 8 16 7 5 3 6 5 18 2 4 3 2 1 2 3 3 3 3 2 3 2 7 5 12 13 20 59 70 24 41 13 16 18 7 6 11 5 2 3 2 2 2 4 3 6 10 6 13 7 17 9 16 0 10 11 5 9 15 3 9 2 3 3 5 13 6 5 3 1 2 2 1 1 1 1 1 0 1 1 1 1 1 2 3 6 39 91 17 6 6 25 6 3 2 2 1 1 1 1 2 4 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 2 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 2 2 2 2 6 6 9 13 19 8 7 4 2 4 5 5 15 27 22 47 16 14 15 8 1 11 22 49 83 33 8 4 3 3 3 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 72 71 dt 2H J 9 78 | 69 68 m 2H | 38 38 s 2H | 37 36 t 2H J 8 | 36 35 q 2H J 58 | 27 27 t 1H J 59 | 26 25 t 2H J 62 | 16 15 m 4H | 14 12 m 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)C=CCN(CCO)CC(=O)O | ir: 7 7 4 7 4 4 2 6 6 8 10 9 5 12 27 9 13 11 14 18 28 100 67 53 53 18 26 32 16 6 7 7 4 2 3 5 5 6 10 12 7 10 5 6 3 4 20 46 25 10 23 19 8 5 3 2 6 7 2 2 1 2 5 3 1 0 8 19 23 10 5 3 4 4 3 4 6 7 19 19 6 18 23 12 12 17 18 5 6 9 13 33 21 4 3 10 26 57 17 17 9 14 14 7 18 14 0 2 5 12 9 4 1 2 2 1 4 6 4 2 5 4 1 2 3 6 1 1 2 1 0 1 1 1 1 3 3 9 6 7 7 5 12 57 61 87 6 8 2 4 18 8 36 10 33 5 16 52 11 6 3 17 25 12 3 2 2 3 10 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 2 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 2 0 2 1 1 1 3 1 3 3 8 15 23 58 30 12 6 9 29 52 22 8 53 40 14 2 3 2 0 1 1 2 2 2 3 6 5 23 33 90 40 17 3 1 0 0 1 1 0 2 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; 1HNMR: 94 94 s 1H | 91 91 s 1H | 87 86 s 1H | 84 84 s 1H | 82 82 m 1H | 78 77 ddd 1H J 22 33 53 | 73 72 m 3H | 67 66 dt 1H J 45 145 | 61 61 dt 1H J 13 145 | 40 40 s 3H | 37 36 dt 2H J 52 64 | 35 35 s 3H | 35 35 d 1H J 64 | 34 33 dd 2H J 14 45 | 29 29 t 2H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(OCc1ccccc1)c1c(C#N)cncc1-c1cnc2c(c1)CCCN2C(N)=O | ir: 6 3 5 3 4 3 5 4 7 6 15 23 16 6 50 4 2 4 10 33 7 6 10 4 4 5 6 5 4 5 6 20 4 5 6 4 7 12 7 19 40 49 23 17 4 4 5 4 4 3 3 3 5 3 7 4 2 3 4 3 4 3 3 3 4 7 11 9 9 8 5 3 4 4 8 5 5 4 3 5 5 9 5 3 5 2 3 3 6 4 3 5 4 11 12 5 5 5 3 3 3 3 3 12 10 3 4 3 2 2 4 5 16 13 4 5 6 5 10 10 26 9 6 11 6 5 5 5 4 4 3 3 2 9 6 29 5 2 3 3 2 3 3 20 4 4 4 3 36 2 2 12 29 22 6 6 12 3 14 100 7 7 7 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 0 23 0 2 3 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 3 2 2 3 5 3 2 3 4 3 3 3 6 17 5 5 32 28 3 3 3 2 5 3 3 2 2 2 2 2 2 2 3 3 9 3 2 2 2 2 2 2 2 2 2 2 3 21 25 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; 1HNMR: 91 90 d 1H J 16 | 89 89 d 1H J 16 | 85 85 d 1H J 16 | 75 75 dt 1H J 9 18 | 74 73 m 5H | 58 58 s 2H | 48 47 q 1H J 49 | 47 46 dt 1H J 8 119 | 46 45 dt 1H J 9 119 | 40 39 dd 2H J 57 64 | 28 28 td 2H J 9 82 | 21 20 m 2H | 15 15 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=NC2(CC(C3CCCOC3)Oc3ccc(Br)cc32)N=C1N | ir: 8 4 8 2 3 3 4 4 3 7 5 15 7 5 9 10 2 2 4 7 6 5 3 2 21 3 2 1 2 19 23 1 3 15 12 4 2 5 7 3 4 2 2 3 5 10 6 0 21 16 5 10 9 46 40 14 12 1 13 8 27 34 11 5 6 14 15 25 21 7 15 12 15 14 12 15 14 4 5 3 5 4 13 20 3 3 2 3 1 2 5 8 7 8 6 3 8 21 13 8 4 6 9 7 13 10 13 19 41 17 10 33 42 27 21 18 8 27 11 13 12 14 19 30 41 18 16 13 8 18 10 16 26 65 27 5 3 3 3 2 2 3 5 16 100 8 5 0 0 24 25 4 4 16 7 3 2 1 1 1 1 3 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 6 10 3 5 30 16 12 21 30 14 20 16 24 19 48 68 84 44 8 24 14 15 7 5 5 5 5 5 4 3 6 12 31 30 18 7 6 3 3 7 28 34 17 7 4 3 2 0 1 1 2 1 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; 1HNMR: 76 76 d 1H J 22 | 74 74 dd 1H J 21 83 | 69 69 d 1H J 82 | 47 46 q 1H J 59 | 47 46 s 2H | 39 38 dd 1H J 44 112 | 36 35 m 3H | 24 24 dd 1H J 57 125 | 23 22 qt 1H J 45 62 | 22 21 dd 1H J 57 125 | 22 22 s 3H | 19 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. |
COc1cc(C=C(CCCCl)C(=O)NC(C)c2c(F)cccc2F)ccc1-n1cnc(C)c1 | ir: 2 3 2 5 9 19 8 2 2 3 2 2 1 3 4 3 6 10 4 8 4 4 3 4 1 3 4 2 2 1 1 2 2 4 2 13 16 25 10 11 3 1 5 6 15 5 19 87 24 9 8 0 2 10 18 11 22 29 3 1 3 4 2 7 12 3 12 10 18 15 8 2 4 4 26 3 3 4 5 7 8 6 4 1 1 3 11 20 6 17 8 3 2 6 17 28 13 5 0 18 13 15 21 23 9 5 9 13 7 49 11 12 9 5 9 11 11 18 24 7 14 15 17 7 8 10 9 9 29 10 5 7 3 8 15 19 21 8 10 56 7 5 12 30 29 5 1 5 3 17 4 2 2 6 3 10 27 7 4 2 1 1 1 2 2 17 2 2 1 1 1 2 1 8 1 2 1 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 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 2 4 2 2 1 6 8 1 8 9 4 9 9 13 16 18 8 21 27 40 66 35 25 100 71 55 14 9 6 3 2 3 2 2 2 1 1 1 1 1 2 1 2 2 2 3 7 23 24 7 12 3 5 3 1 2 1 1 1 1 1 1 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 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; 1HNMR: 79 79 d 1H J 18 | 76 75 d 1H J 81 | 75 73 m 4H | 71 71 d 1H J 18 | 71 70 m 2H | 70 69 d 1H J 81 | 54 53 m 1H | 39 39 s 2H | 36 35 t 2H J 36 | 26 25 td 2H J 15 66 | 23 23 d 3H J 7 | 21 20 tt 2H J 36 68 | 17 17 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1 | ir: 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 7 12 3 2 2 2 2 2 2 2 2 2 5 4 2 2 2 2 2 1 2 2 1 1 2 2 1 2 2 2 2 2 3 8 4 2 2 2 1 2 2 2 1 2 2 2 3 4 3 2 2 2 2 2 2 2 3 11 5 2 2 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 2 2 2 2 1 3 2 5 4 3 2 2 2 2 2 2 2 1 2 2 5 3 2 2 1 2 6 4 2 2 2 2 2 2 3 2 2 2 2 4 2 2 9 2 2 2 2 1 1 2 1 1 1 2 1 1 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 2 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 3 3 4 24 5 3 2 1 2 3 1 0 33 100 13 4 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 92 92 t 1H J 17 | 90 90 t 1H J 16 | 86 86 t 1H J 16 | 79 78 d 1H J 75 | 75 75 dd 1H J 46 76 | 74 74 d 1H J 75 | 69 68 ddd 1H J 22 76 100 | 66 65 dd 1H J 21 122 | 46 46 p 1H J 43 | 38 38 ddd 2H J 62 88 139 | 37 36 ddd 2H J 62 90 139 | 24 23 dddd 2H J 43 61 88 130 | 21 20 dddd 2H J 43 62 88 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nc(NCc3cccn3C)c3n[nH]cc3c2c1 | ir: 2 1 2 1 3 4 3 3 1 3 3 6 4 6 5 3 1 5 5 15 22 2 9 3 1 1 2 0 1 1 1 1 1 1 1 1 1 17 4 1 1 3 3 2 12 5 2 1 2 13 1 4 4 2 1 2 21 3 1 2 1 1 2 1 1 1 1 2 2 3 3 3 5 1 1 0 1 1 1 8 0 0 1 0 0 0 0 1 1 0 1 1 2 8 3 2 1 1 1 1 6 2 0 0 1 1 0 1 1 4 4 10 2 1 1 1 1 1 1 2 7 5 6 10 9 14 3 3 4 2 0 1 1 2 8 1 4 2 30 39 1 3 2 14 1 1 1 0 5 31 11 47 11 1 3 1 21 2 1 18 2 1 1 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 1 1 1 2 1 2 4 5 5 25 12 4 3 1 1 1 1 0 1 1 0 0 1 2 1 1 1 2 3 5 2 2 100 73 12 2 4 2 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; 1HNMR: 83 82 d 1H J 35 | 82 81 t 1H J 47 | 80 80 d 1H J 83 | 75 74 d 1H J 27 | 71 70 dd 1H J 27 84 | 67 67 ddd 1H J 8 15 49 | 64 63 ddt 1H J 8 17 66 | 59 59 dd 1H J 49 66 | 49 49 dd 2H J 9 48 | 39 38 s 3H | 36 35 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(SCC2=C(C(O)=S)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4csc(N)n4)[C@H]3SC2)nn1 | ir: 6 9 13 14 12 10 12 12 17 16 8 10 4 10 4 6 11 60 39 9 3 7 12 10 1 7 8 5 2 3 8 5 5 11 8 2 8 9 7 4 4 18 30 16 3 2 2 2 3 5 3 2 2 2 2 2 4 5 7 2 7 5 15 8 3 2 4 8 3 5 9 2 17 5 25 6 9 8 8 7 8 2 2 5 11 6 5 2 3 4 2 5 6 9 19 5 8 10 10 20 51 3 12 4 2 3 3 2 3 2 2 3 66 11 2 3 1 2 1 1 1 3 1 3 2 3 5 13 21 5 5 34 21 6 2 15 2 7 3 1 1 1 1 1 2 5 20 9 6 17 21 31 64 9 7 7 4 1 1 2 2 2 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 2 1 1 0 0 1 0 1 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 1 1 1 1 0 1 1 1 1 3 3 2 4 6 8 2 2 5 7 2 2 7 5 11 1 2 3 9 44 100 12 4 2 2 2 2 4 6 4 89 8 7 11 9 47 53 24 25 9 17 8 26 27 10 17 16 8 4 4 6 5 3 4 1 2 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 81 | 83 82 s 1H | 76 76 s 1H | 71 70 s 1H | 61 61 s 2H | 58 57 dd 1H J 69 81 | 53 52 d 1H J 68 | 43 42 s 2H | 40 40 s 4H | 37 37 d 1H J 150 | 36 36 d 1H J 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CN=C(c2ccccc2)c2cc(C(O)c3ccc(Cl)cc3)ccc2N1 | ir: 4 6 7 3 2 4 6 5 6 3 9 7 8 14 5 22 13 3 4 2 3 14 30 3 1 1 1 1 2 4 4 45 14 14 14 7 14 9 16 14 4 20 4 0 2 6 4 1 4 5 6 3 17 12 42 31 7 1 1 0 6 2 1 0 2 2 0 0 7 13 21 8 5 2 2 2 2 2 3 4 3 8 6 4 24 20 39 39 10 4 3 3 9 3 0 2 2 3 7 21 6 1 1 1 1 1 24 1 0 1 5 12 1 3 6 12 2 3 8 24 11 12 5 3 13 20 13 11 8 7 2 1 12 9 4 2 1 1 0 1 3 0 100 7 8 24 34 43 7 6 6 2 2 2 39 10 45 16 3 1 1 0 0 8 10 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 2 2 2 2 2 2 1 2 1 6 16 7 63 63 42 27 9 10 2 4 5 34 7 3 1 1 1 1 0 0 1 2 1 2 3 6 7 9 50 22 3 2 2 3 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 91 s 1H | 76 75 m 2H | 75 74 m 4H | 74 73 m 1H | 73 73 m 3H | 73 72 m 2H | 60 60 m 1H | 44 43 m 2H | 26 25 d 1H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)(C)NCC(O)c1ccc(O)c(O)c1OC | ir: 4 4 3 4 5 7 10 11 33 10 17 24 22 12 14 5 6 4 6 4 2 2 2 2 4 4 4 3 2 2 5 4 3 6 3 2 2 4 3 3 2 4 5 10 9 6 13 3 3 2 4 6 5 3 6 6 11 6 8 7 4 1 2 1 2 11 9 5 3 0 5 5 5 3 6 6 2 3 5 3 4 4 11 35 33 32 9 11 13 15 13 33 25 13 3 2 3 2 1 1 2 4 3 4 3 5 7 2 1 3 2 3 3 2 1 10 18 20 7 7 7 7 4 3 3 2 3 2 3 3 3 13 17 5 2 4 6 4 2 2 2 1 1 4 4 2 1 1 7 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 1 1 2 2 2 4 5 3 6 7 13 4 3 3 3 6 7 95 100 48 3 2 3 3 2 1 3 4 4 23 8 3 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 71 s 1H | 70 69 m 1H | 70 69 s 1H | 66 66 d 1H J 92 | 48 48 qd 1H J 7 44 | 46 45 t 1H J 68 | 39 38 s 3H | 35 35 d 1H J 49 | 32 32 ddd 1H J 44 68 134 | 30 29 ddd 1H J 43 67 132 | 15 14 q 2H J 80 | 12 12 d 5H J 154 | 9 8 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1sc(-c2cccc(C(F)(F)F)c2)nc1COC1CCCCO1 | ir: 17 7 8 9 12 11 5 10 13 4 1 7 8 8 5 5 11 8 2 9 7 3 3 11 22 30 15 9 9 7 15 26 24 27 9 8 11 15 6 20 16 8 5 7 6 4 10 18 15 13 10 29 11 18 94 67 14 0 8 13 9 35 24 13 30 13 19 17 29 65 27 21 24 29 24 20 17 19 14 8 13 38 25 7 13 15 24 24 78 41 48 15 8 17 18 14 3 6 8 22 8 5 16 21 8 6 10 15 12 13 9 52 21 32 24 14 18 7 10 9 13 22 28 17 12 8 19 8 5 12 100 11 2 6 6 2 8 8 6 4 3 85 34 3 4 7 8 1 2 6 5 1 13 8 6 5 40 11 5 2 3 6 5 14 12 7 4 0 3 6 4 0 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 5 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 4 1 2 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 3 6 3 1 4 6 3 1 4 5 3 2 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 5 2 3 5 5 2 3 6 6 3 4 8 9 10 11 16 32 12 10 14 8 11 13 31 79 19 32 64 35 22 8 7 7 4 9 14 7 3 4 6 4 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 80 80 t 1H J 21 | 79 78 ddd 1H J 15 22 79 | 78 77 dt 1H J 19 104 | 77 76 dd 1H J 77 105 | 49 49 t 1H J 32 | 48 47 m 3H | 46 46 d 1H J 137 | 40 39 m 2H | 36 35 m 1H | 19 17 m 2H | 17 16 m 1H | 16 15 dddd 2H J 21 31 77 115 | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC1(CN2C(=O)c3ccccc3C2=O)CCN(Cc2ccccc2)C1 | ir: 3 4 7 3 2 4 2 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 3 3 1 1 1 1 1 1 3 4 43 2 31 2 2 3 5 6 37 6 4 24 3 3 5 8 3 3 2 1 1 2 2 1 1 2 2 1 2 11 2 2 2 3 3 9 9 3 3 1 2 2 2 3 5 3 4 9 3 2 5 2 2 2 3 3 1 13 1 1 2 2 1 1 2 2 7 4 7 5 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 3 5 26 9 2 6 4 4 12 7 3 2 3 7 85 4 3 10 2 4 3 2 2 1 4 7 3 1 1 2 2 1 1 5 4 0 76 0 6 2 2 24 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 2 2 1 10 10 7 100 11 3 2 1 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 dd 2H J 31 51 | 77 77 dd 2H J 31 51 | 73 72 m 5H | 41 40 d 1H J 152 | 38 38 d 1H J 152 | 36 36 d 1H J 106 | 36 35 m 2H | 33 33 d 1H J 106 | 33 33 s 3H | 28 27 m 2H | 26 25 m 2H | 19 18 ddd 1H J 20 39 121 | 16 15 ddd 1H J 20 39 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(Cc2ccccc2)nc1 | ir: 3 3 5 12 11 6 2 3 6 7 3 2 2 1 0 1 1 1 1 3 5 1 2 3 2 3 2 2 3 15 10 18 9 6 14 13 16 33 80 39 2 9 7 1 3 5 5 4 6 9 6 31 48 30 34 6 9 1 5 1 2 2 4 4 7 5 1 8 8 28 10 8 2 2 2 3 4 8 3 8 2 3 1 2 2 4 1 3 6 12 6 3 2 2 1 1 2 11 12 11 6 4 2 14 11 25 0 19 7 2 2 1 1 1 1 1 1 2 4 3 1 9 5 17 6 4 3 2 1 2 2 3 4 6 14 21 19 23 20 4 3 41 27 20 26 20 18 16 5 1 6 11 24 40 15 44 7 5 3 2 14 100 19 5 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 2 2 3 4 2 2 1 2 3 2 25 25 41 88 68 42 20 17 3 4 3 3 6 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 d 1H J 21 | 82 82 dd 1H J 18 81 | 74 73 dt 1H J 9 81 | 72 71 m 6H | 42 41 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCNCc2nc3c(N)nc4ccccc4c3n21 | ir: 16 11 4 7 2 5 19 5 6 9 23 12 9 5 8 9 14 4 6 10 7 9 13 11 10 11 14 9 14 10 10 10 24 17 21 12 8 10 6 9 10 4 100 26 11 9 18 18 8 15 8 0 4 4 5 5 3 4 5 1 5 3 2 9 3 3 9 24 4 20 15 7 6 3 5 24 7 2 4 4 4 6 10 14 8 6 19 3 2 2 8 6 0 2 4 3 2 8 11 7 6 6 13 15 4 3 10 12 1 5 13 16 8 11 25 49 63 38 35 40 15 17 28 13 8 8 3 17 11 9 3 14 19 10 9 10 44 24 9 6 6 36 19 5 2 4 3 6 11 6 10 2 4 64 64 17 10 1 2 4 1 1 1 2 15 26 18 5 1 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 2 1 1 3 12 10 9 10 20 23 19 11 6 7 10 10 13 93 92 19 15 33 68 39 31 13 8 3 5 5 4 9 7 4 6 3 57 41 9 11 8 33 40 24 79 21 3 4 3 4 4 4 1 3 0 1 2 5 3 2 3 2 2 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 dd 1H J 15 75 | 79 79 m 1H | 77 76 m 2H | 65 65 s 2H | 44 44 h 1H J 53 | 42 40 m 2H | 32 32 p 1H J 42 | 32 31 dtd 1H J 47 56 130 | 30 29 dtd 1H J 43 56 130 | 21 21 m 1H | 19 18 m 1H | 14 13 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1CC(=O)[C@H](Cc2ccccc2)N1C(=O)OC(C)C | ir: 3 12 6 10 8 8 3 2 9 7 11 6 10 100 31 20 8 10 37 8 4 3 2 2 1 1 3 5 3 7 30 12 7 5 5 3 4 1 11 22 68 8 9 3 15 11 2 0 1 1 3 2 1 1 1 2 3 2 1 1 14 6 5 5 8 22 5 6 8 17 4 4 3 2 13 10 5 10 14 4 3 2 4 5 1 2 1 1 1 6 3 4 5 4 3 4 9 5 26 7 3 2 1 3 1 8 22 21 19 8 10 14 11 10 8 9 22 7 14 12 0 7 13 3 5 3 3 6 9 17 42 13 12 7 18 83 11 6 2 2 2 4 18 54 87 15 4 4 3 5 15 61 7 2 1 1 1 1 1 4 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 3 4 3 2 1 3 7 7 3 4 9 9 13 12 22 35 15 18 66 35 11 4 3 1 3 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 5H | 51 50 hept 1H J 60 | 46 46 td 1H J 18 75 | 41 40 m 1H | 32 31 ddt 1H J 9 75 130 | 30 29 m 2H | 28 27 dd 1H J 67 149 | 18 17 dqd 1H J 55 74 122 | 16 15 dqd 1H J 55 74 121 | 13 13 dd 6H J 29 59 | 9 9 td 3H J 15 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(Cc1ccncc1)CC1C(=O)C2CCN1CC2 | ir: 33 6 6 6 3 9 6 23 3 30 45 21 27 8 7 6 9 20 26 3 3 3 13 12 7 16 23 1 1 4 2 22 18 17 3 2 1 3 2 3 18 4 16 3 7 26 65 16 6 2 10 5 8 7 17 7 4 3 35 12 3 11 25 53 10 7 3 0 5 11 19 8 38 100 31 10 3 8 3 22 15 26 44 12 14 21 8 24 10 85 5 20 37 10 11 12 7 8 5 22 7 12 15 7 13 18 4 11 3 5 2 49 6 10 8 18 21 24 12 9 43 40 7 4 6 6 3 7 9 4 3 1 6 14 15 7 2 3 4 2 2 1 2 5 8 75 59 26 21 2 2 1 2 1 2 1 1 3 10 16 33 8 5 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 0 1 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 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 2 1 0 1 3 3 1 1 5 5 8 8 8 5 5 11 22 8 15 40 13 18 35 50 4 13 1 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 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; 1HNMR: 86 85 m 2H | 72 72 dq 2H J 8 38 | 37 36 m 2H | 36 36 m 0H | 36 36 s 0H | 30 30 m 3H | 28 27 m 4H | 27 26 m 2H | 21 20 ddt 2H J 48 75 123 | 18 17 ddt 2H J 48 75 123 | 11 11 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)Cc1nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1Br | ir: 2 3 2 4 12 2 2 5 4 12 5 1 1 1 1 1 3 1 1 1 1 2 9 2 2 2 2 8 1 2 2 2 3 2 1 10 1 2 2 7 27 5 14 26 4 2 2 1 8 3 1 1 2 2 1 1 1 2 1 2 1 2 5 1 2 3 10 8 12 3 1 1 1 2 2 3 2 1 1 1 4 2 1 1 2 12 1 4 4 8 11 8 8 1 2 1 2 3 1 2 9 35 6 4 1 22 4 4 1 1 1 2 3 2 1 2 1 2 4 7 53 8 6 4 11 3 1 2 2 4 7 3 3 1 1 4 27 37 4 6 3 12 8 6 4 1 1 6 31 4 4 10 6 11 5 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 2 3 12 4 2 2 3 0 2 10 11 8 40 100 59 22 5 2 3 5 1 0 1 2 1 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 m 3H | 73 72 m 3H | 55 54 d 2H J 9 | 32 31 q 2H J 99 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1c2cc(Cl)ccc2-c2ccccc2N1S(=O)(=O)c1ccc(O)cc1 | ir: 9 7 4 7 12 22 5 17 26 18 13 15 30 12 42 11 8 8 5 9 8 6 11 22 12 6 5 7 18 18 5 7 16 14 5 7 6 7 6 7 7 30 39 9 8 8 30 10 7 5 7 6 7 13 16 94 30 5 10 13 8 10 9 9 8 14 9 15 33 9 44 10 6 19 16 13 16 11 21 66 4 0 100 100 76 49 18 22 39 21 7 8 20 6 5 9 11 13 14 14 9 9 8 8 5 5 14 6 6 10 10 6 6 6 7 6 4 8 15 35 29 6 6 7 8 46 14 13 4 6 7 5 5 7 8 5 13 15 7 5 4 7 26 45 13 13 41 26 10 19 7 10 12 17 13 4 8 9 5 3 18 14 5 5 5 5 5 4 5 9 6 4 5 6 5 4 5 6 5 4 5 6 4 4 5 6 4 4 5 6 4 4 5 6 4 4 5 6 4 4 6 6 4 4 5 5 4 4 6 5 4 4 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 4 4 5 6 4 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 5 5 5 7 6 5 5 6 5 5 5 6 5 5 5 6 7 6 10 11 11 21 48 94 53 18 16 16 9 7 7 62 10 5 6 7 5 4 6 6 4 4 5 6 4 4 6 6 4 4 6 5 4 4 6 6 4 5 7 5 4 5 6 5 4 4 6 5 4 4 6 5 4 5 6 5 3 5 6 5 4 5 6 5 4 5 6 4 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4; 1HNMR: 83 83 s 1H | 79 78 dd 1H J 12 80 | 78 78 d 1H J 83 | 76 76 m 2H | 76 75 dd 1H J 15 75 | 75 75 m 1H | 75 75 m 1H | 74 73 dd 1H J 21 83 | 73 73 td 1H J 14 81 | 69 69 m 2H | 52 51 m 1H | 15 15 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Sc2ccc(S(C)(=O)=O)cc2F)c2cc(Cl)ccn2c1CC(=O)O | ir: 1 2 2 3 2 4 4 4 2 8 16 8 1 4 2 4 6 4 10 22 3 19 56 10 5 14 8 1 1 3 3 0 1 3 4 4 1 14 2 0 1 2 1 2 2 4 2 3 2 3 3 1 11 27 16 25 11 7 2 1 3 6 2 1 2 12 27 5 6 3 1 1 2 1 4 11 9 3 12 47 5 7 6 3 16 26 5 13 15 4 4 16 8 7 1 4 3 3 0 3 7 3 3 16 23 9 6 7 6 2 0 2 3 2 1 2 4 3 17 13 6 4 7 42 11 3 6 9 3 3 0 2 3 1 0 2 2 1 0 18 4 2 4 15 7 7 17 9 23 4 6 2 4 8 3 15 2 1 1 2 2 0 2 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 2 1 0 0 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 1 2 1 0 1 2 2 0 2 4 2 1 1 2 1 2 3 2 2 1 4 8 10 12 15 8 24 92 20 8 23 6 10 16 6 4 100 68 4 8 4 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 d 1H J 73 | 78 77 dd 1H J 21 92 | 76 75 m 2H | 73 73 d 1H J 17 | 70 69 dd 1H J 13 71 | 37 37 s 2H | 32 32 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. |
Brc1ccc(C2CCC(NC(Cc3ccccc3)c3ccccc3)=N2)cc1 | ir: 7 5 5 28 0 15 3 7 4 3 4 4 6 7 7 2 24 5 5 4 2 2 2 2 3 2 3 2 5 3 15 30 8 4 3 3 3 3 3 5 11 38 4 5 2 3 3 1 2 2 7 5 9 9 17 5 3 2 1 1 1 2 1 2 1 2 1 2 8 7 4 2 3 2 2 11 3 3 5 2 1 3 1 1 2 1 2 1 2 5 5 3 13 3 2 2 2 4 4 2 1 1 1 1 1 2 2 2 3 3 3 2 2 2 2 3 2 3 3 3 4 14 3 6 2 3 2 2 3 2 3 2 1 2 6 23 4 2 2 3 4 15 33 13 17 100 7 11 5 2 2 3 7 2 3 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 3 2 1 3 2 5 5 14 9 31 32 19 14 6 2 3 2 2 2 2 3 1 1 2 2 1 2 3 2 2 1 3 7 10 9 18 33 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; 1HNMR: 75 75 m 2H | 74 72 m 11H | 72 71 ddq 2H J 8 17 62 | 65 65 d 1H J 84 | 51 50 ddd 1H J 58 67 82 | 50 49 m 1H | 31 30 ddt 1H J 9 62 145 | 29 28 ddt 1H J 9 62 145 | 23 22 m 2H | 21 21 m 1H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC[C@H](O)C(C)(C)C1 | ir: 3 4 9 4 7 7 8 6 9 26 18 28 5 5 3 5 8 8 5 2 2 3 1 1 1 2 2 1 1 2 2 2 2 1 1 3 6 3 3 3 1 2 1 2 1 2 2 1 3 4 3 3 3 2 2 2 2 3 5 1 5 9 5 4 8 10 8 3 3 3 7 7 3 2 2 2 2 3 3 3 3 3 4 18 12 100 20 16 18 15 10 4 8 5 3 4 4 4 3 4 3 3 4 4 5 4 1 2 4 2 1 2 3 3 6 7 4 3 11 15 22 17 27 17 24 6 18 11 12 20 12 8 8 7 4 5 6 9 8 3 4 2 1 1 1 2 2 1 1 4 53 44 21 0 0 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 3 3 6 6 6 5 3 2 3 3 4 3 4 6 7 17 36 9 5 3 2 4 3 2 7 18 41 41 53 2 4 3 2 1 2 2 2 1 2 1 2 1 2 3 2 2 2 2 2 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 37 36 m 2H | 36 35 m 2H | 34 33 m 2H | 21 20 dddd 1H J 42 64 91 132 | 19 18 ddt 1H J 67 92 132 | 15 14 s 8H | 11 10 d 3H J 14 | 10 10 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1cc2ccc(F)cc2c(O)c1I | ir: 3 2 3 2 2 2 1 2 2 1 1 1 1 1 1 3 2 13 3 2 1 1 2 1 1 1 4 9 1 3 3 1 1 1 3 0 1 1 1 1 1 0 1 1 1 1 1 1 2 1 1 1 12 7 3 2 1 1 1 1 4 0 1 6 6 4 2 2 12 8 2 1 1 1 0 1 2 1 1 4 8 2 1 1 2 7 26 15 3 13 2 1 1 1 2 1 3 5 8 5 3 2 2 3 2 2 7 7 3 3 3 2 1 1 1 3 1 2 2 5 6 4 6 2 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 4 12 16 19 7 4 1 1 1 1 5 1 1 2 3 15 4 0 0 1 1 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 2 1 1 1 1 1 1 2 7 10 10 12 21 10 2 1 3 1 0 100 19 1 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 78 77 m 2H | 73 72 ddd 1H J 26 81 103 | 71 71 dt 1H J 8 22 | 58 58 s 1H | 38 37 d 2H J 9 | 37 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2n1-c1ccccc1 | ir: 17 9 9 14 3 4 5 2 2 5 3 4 2 5 1 1 1 2 3 2 3 4 2 2 2 2 3 6 7 15 20 24 66 22 14 28 5 14 43 15 6 4 3 2 4 4 2 2 2 1 1 4 3 3 31 29 5 3 3 1 2 5 4 3 2 2 5 27 15 23 3 6 6 4 2 2 3 5 4 1 2 2 1 2 2 1 1 3 3 6 3 1 2 2 2 7 2 2 3 7 4 1 2 2 2 2 1 1 2 4 6 15 13 2 3 3 10 11 15 11 10 9 3 3 4 2 3 10 8 8 17 6 4 3 6 21 3 2 11 6 2 3 7 10 13 75 80 11 15 100 9 9 5 4 1 3 2 1 1 3 2 3 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 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 1 1 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 2 1 1 1 3 5 3 2 3 2 2 2 3 4 4 3 4 6 8 20 15 11 98 50 16 6 2 3 3 2 1 2 2 2 3 3 2 1 1 2 2 1 2 4 5 9 53 50 27 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 dd 1H J 46 77 | 75 74 dd 1H J 20 121 | 74 73 m 5H | 73 72 ddd 1H J 22 77 100 | 59 58 d 1H J 77 | 50 49 dtq 1H J 15 45 75 | 22 21 dqd 1H J 47 71 143 | 20 19 dqd 1H J 47 71 143 | 14 14 s 8H | 10 10 td 3H J 15 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#C/C=C1\c2ccccc2CCc2cc(C=O)ccc21 | ir: 1 0 0 1 2 5 2 7 2 1 0 1 1 3 3 1 1 4 3 2 1 1 0 1 1 1 1 1 1 1 0 1 1 2 1 2 6 0 1 1 2 2 11 30 3 0 2 1 1 1 8 1 1 13 30 5 1 0 1 2 4 3 3 8 4 2 1 1 1 2 1 1 0 6 2 2 1 0 1 1 0 1 2 1 6 1 1 2 4 3 13 7 1 1 1 1 0 1 1 3 10 2 1 1 12 19 1 1 0 1 1 1 1 1 1 2 1 1 2 1 1 1 1 14 2 3 2 1 2 1 1 1 0 1 1 0 0 2 20 2 5 3 3 9 4 1 1 3 100 2 2 1 2 1 1 0 1 1 1 0 2 1 1 9 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 7 4 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 3 4 8 27 51 30 1 2 2 1 0 1 1 1 1 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 99 99 s 1H | 79 78 dd 1H J 18 82 | 77 76 m 1H | 76 76 d 1H J 82 | 73 72 m 4H | 61 60 s 1H | 30 29 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSC1=NC2(CC(c3cccc(Cl)c3)Oc3ccc(Br)cc32)C(=O)N1C | ir: 5 5 6 5 6 6 6 6 5 5 5 5 5 6 18 18 5 6 6 7 9 6 25 7 15 7 6 8 10 9 8 13 15 11 21 6 7 8 7 6 7 6 8 5 5 8 64 38 9 6 5 6 7 50 6 4 6 6 10 5 5 6 6 4 7 8 6 19 9 10 6 6 5 6 7 7 6 6 7 8 6 7 12 5 8 6 44 12 6 6 7 6 6 7 8 8 7 8 7 10 11 7 5 5 6 6 8 10 14 8 14 7 11 13 9 10 14 10 7 13 7 9 10 8 18 12 16 10 9 7 5 6 6 7 5 5 6 8 5 14 13 6 64 20 8 6 5 8 9 6 100 0 12 7 13 5 5 6 5 5 6 6 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 6 6 6 7 8 10 31 13 32 78 38 21 8 7 7 7 6 11 5 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 77 76 d 1H J 21 | 75 75 dd 1H J 21 83 | 74 73 m 2H | 73 73 m 2H | 70 69 d 1H J 83 | 55 54 m 1H | 35 35 s 3H | 29 28 dd 1H J 59 137 | 26 25 dd 1H J 60 136 | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1scc2c1-c1ccccc1Oc1ccccc1-2 | ir: 2 1 2 2 3 2 2 2 1 1 1 1 1 1 2 2 1 2 2 1 1 1 3 1 2 1 1 0 1 1 2 1 1 1 1 1 3 2 2 1 6 18 71 48 53 26 11 4 1 5 7 2 3 1 1 6 13 19 4 4 3 7 4 3 1 2 2 1 4 5 10 1 1 1 3 7 7 3 6 17 3 11 25 13 44 24 23 47 36 32 3 2 1 3 1 1 3 3 1 2 4 1 1 1 1 1 2 11 4 1 0 1 1 1 3 1 1 2 3 1 1 1 1 1 3 3 2 2 3 1 1 3 5 5 5 4 16 18 16 27 4 1 1 1 5 6 2 9 37 12 37 3 1 0 1 1 3 0 0 1 9 4 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 2 2 2 2 1 1 3 1 1 1 3 2 1 4 17 49 100 70 28 11 19 6 6 7 63 42 4 3 3 1 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 13 77 | 75 75 m 3H | 74 73 dtd 2H J 11 76 205 | 72 72 ddd 2H J 11 77 176 | 72 72 s 1H | 49 48 d 2H J 53 | 41 40 t 1H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-n2c(C)ccc2C)nc(C)c1O | ir: 3 4 4 2 1 2 2 3 3 3 5 3 4 4 8 9 2 3 3 1 1 1 2 1 2 2 4 2 1 2 2 4 2 2 1 1 1 2 2 2 2 4 24 50 6 2 2 2 1 1 19 1 1 1 3 5 14 6 4 3 10 7 4 9 5 7 4 3 6 10 7 8 2 2 2 2 1 1 1 1 1 1 1 1 8 1 1 21 20 2 2 1 1 1 2 2 2 27 12 2 7 3 2 1 1 1 8 6 15 9 3 2 3 2 16 10 2 6 4 7 76 11 7 3 3 2 2 1 2 1 2 6 1 1 2 1 1 2 5 3 2 4 98 100 3 0 1 1 1 7 69 64 49 0 1 6 3 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 1 1 2 2 2 2 2 4 3 2 4 19 7 4 3 3 3 28 29 3 2 1 27 51 7 4 1 0 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 67 67 s 1H | 57 57 s 2H | 24 24 d 12H J 36 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)S(=O)(=O)c1ccc(Cl)cc1NNC(=O)c1cc(C(F)(F)F)cc(Cl)c1N | ir: 4 6 4 7 4 3 6 6 4 9 3 9 7 7 12 6 10 19 28 66 28 5 12 10 19 30 14 12 14 3 10 13 11 17 7 7 5 15 5 9 25 19 19 6 7 26 83 11 12 7 8 7 10 11 45 14 1 0 3 2 2 1 4 3 6 9 30 25 4 2 2 2 1 2 5 2 5 11 4 4 2 1 3 29 5 3 21 6 4 8 18 4 10 5 3 7 0 3 40 21 2 2 2 3 23 3 14 10 6 12 3 2 2 7 11 4 3 14 8 3 1 2 3 2 1 1 3 4 7 3 4 1 1 3 3 13 8 11 1 1 1 2 3 2 75 8 5 46 18 13 43 6 4 13 7 14 79 13 18 51 10 29 14 28 9 2 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 6 5 3 3 7 12 4 8 27 20 3 3 2 2 1 1 2 1 1 2 1 2 1 1 0 3 55 99 13 3 5 42 79 43 39 10 7 6 37 100 12 5 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 0 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 1 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 0 0 0 1 1 0; 1HNMR: 97 97 d 1H J 60 | 92 92 d 1H J 60 | 80 79 dq 1H J 13 25 | 78 77 m 2H | 74 74 d 1H J 22 | 73 73 dd 1H J 21 93 | 67 67 s 2H | 34 33 p 1H J 85 | 13 13 d 6H J 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc2c(n1)OCO2 | ir: 3 2 1 5 7 2 2 3 3 2 5 4 3 2 1 2 3 2 1 2 2 2 2 3 2 2 1 2 4 1 1 3 3 1 3 31 13 3 2 2 4 3 2 2 2 2 2 3 2 2 2 6 55 25 5 2 3 1 3 3 6 13 3 4 4 56 3 5 15 5 3 2 2 2 2 2 2 2 2 2 2 2 4 4 2 2 2 2 5 11 3 2 2 3 2 2 2 2 2 3 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 5 2 2 2 2 2 3 3 4 60 2 2 2 3 2 2 2 2 2 3 2 3 1 3 3 0 100 0 1 3 2 1 9 9 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 3 22 20 2 3 2 2 2 7 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 72 72 d 1H J 88 | 70 70 d 1H J 88 | 59 59 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(OC)cs1 | ir: 34 6 4 2 0 5 6 5 4 6 3 2 1 3 4 3 4 10 4 24 12 12 4 2 1 5 10 3 2 3 3 1 1 3 3 4 3 3 3 1 1 3 2 1 2 3 2 0 2 4 4 2 4 4 10 11 64 75 36 17 4 6 3 3 5 18 24 2 3 6 4 4 12 12 45 17 16 5 3 2 16 3 1 1 3 3 1 1 3 3 1 1 4 6 1 2 3 3 1 2 8 6 29 32 25 3 1 2 3 2 1 3 6 5 6 3 5 6 2 64 31 5 2 7 54 40 17 15 15 28 6 2 2 2 2 2 2 2 2 2 3 10 11 89 56 16 6 61 40 15 2 3 3 1 2 14 24 7 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 2 3 3 2 3 4 5 3 3 4 3 1 2 3 3 2 3 8 5 9 19 5 3 58 79 100 73 27 32 19 4 2 4 4 2 1 3 3 2 1 2 3 2 2 3 3 1 1 2 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 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; 1HNMR: 73 72 d 1H J 16 | 69 69 d 1H J 18 | 44 43 q 2H J 64 | 38 38 s 2H | 14 13 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNc1ccccc1[C@H]1CCc2cc(OC(=O)C(C)(C)C)ccc2C1 | ir: 4 18 21 4 27 32 13 14 12 15 12 28 17 17 9 13 24 23 17 8 9 8 5 4 6 6 3 1 3 2 2 1 1 2 1 1 3 4 7 3 9 10 43 82 9 7 2 4 2 5 4 17 5 9 6 24 10 3 3 2 3 9 9 7 1 5 6 10 11 7 5 8 7 5 6 10 7 3 2 1 2 5 27 8 7 4 7 7 23 8 2 3 9 44 17 11 13 9 6 2 2 2 1 6 10 14 17 7 2 4 1 3 15 8 4 5 13 7 12 14 29 18 21 9 7 15 16 6 11 13 16 9 13 6 7 7 4 15 24 33 21 8 15 15 35 63 20 28 68 35 22 35 37 22 11 7 32 3 2 3 7 5 7 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 1 1 1 1 1 1 1 3 3 3 2 4 1 2 3 3 4 3 2 6 16 22 20 21 62 100 15 6 7 3 5 2 2 1 1 1 0 2 3 3 3 6 4 4 5 11 9 14 42 59 44 16 8 9 7 9 2 2 2 1 1 2 1 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 ddd 1H J 7 15 80 | 71 70 m 2H | 70 69 m 2H | 68 67 dt 1H J 9 20 | 67 66 dd 1H J 13 82 | 46 45 t 1H J 39 | 33 33 qd 2H J 39 62 | 32 31 m 2H | 30 28 m 3H | 21 20 dddd 1H J 46 59 84 130 | 19 18 dddd 1H J 58 72 82 131 | 13 13 m 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1coc(COCCn2c(N3CCCNCC3)nc3ccccc32)c1 | ir: 0 6 4 4 21 20 7 4 1 2 2 2 2 2 5 6 11 2 4 8 7 2 2 1 1 1 2 4 4 4 3 12 6 6 3 6 24 17 7 6 10 27 100 54 26 17 14 23 26 6 8 5 3 14 5 3 4 2 3 4 3 3 3 3 14 11 22 17 12 19 6 7 4 3 13 11 3 1 1 0 1 4 9 8 2 4 2 6 7 7 5 7 3 3 2 4 2 3 3 3 13 5 4 1 1 2 1 4 10 15 45 14 34 14 14 7 4 8 11 10 19 8 7 3 9 8 7 6 5 6 3 13 16 42 13 6 8 7 10 7 17 31 11 2 7 8 11 19 19 19 22 10 12 4 2 15 2 0 0 0 1 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 5 4 5 3 1 3 3 5 3 11 16 5 9 58 39 43 28 10 3 4 3 2 2 3 2 0 2 2 3 6 5 7 33 93 22 16 3 4 1 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; 1HNMR: 76 75 m 1H | 75 74 m 1H | 74 74 t 1H J 15 | 73 72 m 2H | 65 64 ddt 1H J 9 18 49 | 64 63 dd 1H J 16 49 | 46 46 d 2H J 7 | 43 42 t 2H J 44 | 39 38 t 2H J 45 | 37 37 t 2H J 57 | 34 34 t 2H J 64 | 30 29 td 2H J 43 56 | 28 28 td 2H J 52 61 | 28 27 dq 1H J 44 55 | 19 18 p 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ncnc2[nH]nc(C3CC3)c12 | ir: 2 1 1 1 0 1 1 1 1 1 1 1 1 1 2 6 11 2 0 1 1 1 1 1 1 1 3 3 5 1 2 1 1 1 1 1 1 1 6 9 24 11 23 7 4 4 3 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 3 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 2 1 1 0 1 2 5 4 11 7 2 4 13 16 2 0 1 1 1 0 1 2 2 0 1 1 1 0 1 1 1 0 3 4 1 0 1 1 1 0 1 1 1 3 3 1 1 1 1 1 0 0 1 1 1 2 1 1 1 1 1 2 5 5 3 1 0 1 6 100 44 1 1 1 2 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 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 2 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 26 7 5 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 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; 1HNMR: 87 87 s 1H | 26 25 p 1H J 57 | 10 9 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nc(Cc2cc(C(F)(F)F)ccc2Br)[nH]c(=O)c1O | ir: 3 1 1 1 1 2 8 3 1 2 2 2 4 4 5 3 1 1 1 2 2 2 2 5 11 11 5 3 4 30 15 10 5 10 4 2 1 4 8 52 50 10 4 2 3 2 2 16 10 8 5 3 16 9 12 2 1 0 1 2 3 2 1 1 1 2 4 9 9 1 2 1 0 0 1 2 1 0 1 1 0 0 2 1 0 0 1 2 7 6 4 10 41 26 2 2 2 1 8 19 24 3 1 0 1 1 0 9 18 29 3 3 4 11 6 4 2 3 10 9 5 1 1 1 1 13 6 6 0 0 2 2 1 1 1 5 3 2 1 2 7 1 6 9 17 3 5 27 15 6 3 2 6 7 4 2 1 1 1 1 2 3 17 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 1 1 1 1 0 1 3 1 0 1 1 2 0 3 3 5 4 4 18 6 3 6 50 100 24 7 1 2 2 1 0 1 1 0 0 1 1 1 1 1 3 6 5 16 8 2 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 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: 93 93 s 1H | 76 76 d 1H J 74 | 75 75 dq 1H J 9 18 | 75 74 m 1H | 40 39 d 2H J 7 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1(NS(=O)(=O)Cl)CCCCC1 | ir: 0 6 6 11 7 5 6 9 2 7 5 12 4 2 4 2 9 3 7 3 7 11 5 1 1 1 2 1 1 2 2 2 2 2 1 1 2 3 4 5 2 7 7 17 25 3 4 2 3 2 2 1 2 3 6 16 27 38 14 8 4 3 3 1 2 4 5 13 10 4 1 1 2 2 2 11 4 3 7 11 3 2 2 2 14 77 9 14 5 2 1 2 4 3 3 2 4 2 2 3 3 6 6 4 10 4 2 5 12 43 45 24 10 7 1 6 8 9 6 4 5 8 36 40 8 5 4 5 4 3 3 5 4 6 2 2 2 1 1 3 2 2 2 1 3 47 0 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 3 2 2 2 6 4 2 2 3 3 4 12 3 3 1 1 2 2 1 2 2 1 1 1 2 1 1 1 1 1 0 1 2 2 2 18 100 3 3 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 64 64 s 1H | 37 37 s 2H | 22 21 ddd 2H J 52 78 131 | 20 19 ddd 2H J 51 79 131 | 18 17 m 2H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2CCCCC | ir: 4 3 3 5 15 7 2 3 2 4 5 3 3 4 2 2 3 2 1 2 2 2 4 9 8 2 2 2 2 3 2 2 3 1 2 3 2 3 4 7 6 10 4 18 7 2 2 8 6 2 2 3 2 1 2 4 2 1 2 6 9 6 4 6 14 3 12 5 3 4 7 6 8 4 7 3 2 1 2 7 9 3 6 2 1 1 2 2 5 12 7 2 2 2 6 4 2 5 3 5 2 3 1 5 3 2 5 4 34 18 32 19 29 24 11 9 18 24 49 26 22 26 10 20 14 26 8 16 15 5 5 4 3 3 3 2 2 5 5 5 3 2 4 2 1 3 16 21 3 2 26 100 3 1 1 1 1 2 2 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 3 5 5 4 5 8 15 5 8 5 6 16 20 20 19 9 27 28 22 24 13 10 9 12 9 4 7 3 3 0 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 60 59 ddt 1H J 63 108 161 | 53 52 dq 1H J 16 108 | 51 50 dq 1H J 13 162 | 47 47 dt 2H J 13 62 | 40 40 t 2H J 71 | 35 34 s 2H | 18 17 m 2H | 14 13 m 5H | 9 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc([C@H]2Cc3cc(S(C)=O)ccc3NC(=O)[C@H]2O)cc1 | ir: 1 3 16 16 27 14 7 5 2 6 12 9 10 17 10 26 41 6 8 10 10 12 16 3 3 4 4 3 4 4 7 17 18 25 15 46 17 63 50 3 6 16 13 13 26 5 8 7 4 2 5 12 12 33 60 72 25 41 10 2 11 7 7 15 21 7 17 34 27 14 10 3 5 4 2 6 4 8 7 12 13 8 10 9 12 12 47 95 92 91 53 23 10 6 13 11 33 17 12 17 28 23 5 2 5 5 5 6 16 18 5 6 19 13 8 4 4 7 9 7 11 27 11 6 4 3 2 5 10 4 4 6 29 15 30 9 10 5 2 2 2 1 6 3 3 0 2 7 50 16 13 12 32 16 100 13 17 6 3 3 4 9 15 6 2 1 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 2 0 1 1 2 1 1 2 2 1 1 2 2 1 1 4 3 1 2 5 3 2 6 7 9 3 13 14 22 7 26 27 90 51 36 17 11 11 7 12 16 29 9 5 3 5 2 2 2 2 2 3 5 4 39 25 31 35 39 43 30 7 6 3 3 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 d 1H J 85 | 78 77 s 1H | 76 75 dd 1H J 22 86 | 75 75 dt 1H J 9 20 | 72 71 m 2H | 69 68 m 2H | 46 45 dd 1H J 56 87 | 42 42 d 1H J 57 | 38 38 s 3H | 37 36 m 1H | 33 32 ddd 1H J 9 86 159 | 30 29 ddd 1H J 9 80 159 | 28 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1OC(C)=O)CC[C@H]1C3=CC=C(OC(C)=O)[C@@]3(C)CC[C@H]21 | ir: 1 1 1 1 2 4 2 1 1 1 1 1 1 7 3 3 3 2 1 4 2 3 4 6 4 5 10 4 6 3 4 4 3 4 1 2 3 1 1 1 1 4 3 1 1 1 1 0 3 1 1 1 1 1 1 1 1 1 2 4 4 2 5 5 5 3 22 22 20 29 16 2 5 6 2 1 2 2 1 1 5 1 8 1 1 1 1 1 1 1 1 2 2 8 4 1 1 4 2 9 22 4 2 2 15 8 2 2 4 2 2 2 1 7 2 3 2 6 7 4 2 5 18 19 18 11 5 5 1 4 1 1 4 1 2 3 1 1 1 2 2 3 6 15 26 100 4 5 1 2 1 1 2 1 14 10 3 8 4 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 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 1 1 1 0 1 1 2 2 4 2 1 1 2 2 3 1 5 4 2 2 8 11 20 13 30 44 18 3 3 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 68 68 d 1H J 7 | 67 66 t 1H J 9 | 61 60 m 2H | 38 38 s 3H | 30 29 dddd 1H J 9 53 81 144 | 29 28 m 2H | 25 25 dddd 1H J 17 34 60 86 | 23 23 s 3H | 22 22 s 3H | 22 20 m 4H | 19 17 m 3H | 12 11 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1 | ir: 2 3 3 4 3 8 4 2 1 3 1 7 2 4 2 2 2 2 3 3 5 7 14 11 3 4 6 2 2 2 1 3 4 7 9 16 9 6 5 5 2 4 2 2 5 10 7 2 2 4 3 10 31 41 100 19 17 12 3 13 9 4 2 4 7 3 10 11 11 18 25 9 1 0 1 3 5 7 2 2 3 8 4 3 2 3 6 6 13 3 38 6 9 4 3 5 17 2 8 9 6 3 17 13 5 3 3 4 3 4 3 9 5 4 2 5 1 1 0 2 5 7 4 6 5 5 8 2 7 10 3 2 5 3 5 4 10 30 4 6 3 2 3 2 2 1 3 9 11 31 46 13 5 12 5 2 2 0 1 2 3 4 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 1 0 0 1 0 0 0 1 1 1 1 2 3 3 4 5 4 1 2 3 5 4 20 9 16 51 45 12 6 2 1 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 19 | 75 74 dd 1H J 20 84 | 70 69 dt 1H J 9 85 | 69 68 dd 1H J 21 85 | 67 67 m 2H | 39 39 m 2H | 30 29 m 1H | 29 28 m 8H | 26 25 dd 2H J 50 58 | 20 19 m 2H | 18 17 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2[nH]c(SC)nc2-c2ccc(F)cc2)ccn1 | ir: 1 2 1 4 5 2 2 3 2 3 1 2 2 3 2 2 5 4 4 7 5 2 2 2 3 10 14 2 5 2 2 4 7 5 5 2 5 5 9 28 37 5 2 4 2 1 3 3 2 1 1 4 6 2 9 15 6 2 8 3 2 1 2 5 8 5 9 15 8 8 3 3 5 5 5 7 10 2 2 2 1 2 3 2 1 2 4 2 1 3 2 2 1 1 2 4 2 1 2 2 1 3 2 1 1 1 2 2 1 2 3 2 1 2 4 10 3 5 3 2 3 7 7 4 2 3 3 2 2 4 27 2 1 3 4 0 20 21 4 2 3 4 8 3 3 6 16 5 7 20 7 6 23 6 2 2 1 2 2 1 2 3 15 100 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 2 1 2 2 3 2 2 2 4 6 10 9 40 19 4 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 4 5 7 13 6 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 97 97 s 1H | 82 82 d 1H J 45 | 77 76 m 2H | 74 74 dd 1H J 21 45 | 72 71 m 3H | 40 39 s 3H | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NC[C@H]1CN(c2ccc3c(c2F)CCCc2cn[nH]c2-3)C(=O)O1 | ir: 2 2 2 3 7 8 7 17 17 19 13 14 11 3 6 2 3 2 2 2 4 4 3 2 3 7 4 4 5 14 15 63 18 10 10 5 3 5 4 3 10 3 7 2 2 2 2 3 5 18 4 2 2 6 15 15 3 2 2 1 1 3 2 3 3 3 4 4 8 16 14 6 7 5 4 2 3 1 2 1 2 2 18 6 23 2 3 7 17 4 7 7 4 5 2 5 2 3 3 2 1 1 3 3 8 4 6 26 1 4 2 4 4 44 9 11 7 7 3 9 8 6 10 11 16 3 8 10 26 11 4 5 2 2 2 2 2 1 1 2 3 10 100 25 42 55 25 20 3 9 24 27 27 9 4 2 2 1 1 1 1 1 6 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 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 2 1 2 4 2 4 3 6 4 3 4 3 5 25 7 6 30 14 7 2 0 1 1 1 1 1 1 1 0 1 1 1 1 2 2 2 3 14 21 17 9 35 24 31 15 7 3 4 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 t 1H J 9 | 75 74 m 2H | 73 72 t 1H J 69 | 48 48 qd 1H J 16 41 | 42 41 dd 1H J 18 128 | 40 39 dd 1H J 33 126 | 36 35 ddd 1H J 41 69 134 | 34 32 m 3H | 29 28 td 2H J 9 91 | 22 21 p 2H J 93 | 20 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CN1CCCNC1=O | ir: 9 5 2 3 4 3 1 2 3 3 3 4 6 3 1 3 4 9 13 13 16 16 16 9 6 2 7 4 13 3 5 3 4 2 3 3 7 5 25 27 48 18 21 12 3 2 3 5 4 2 3 4 3 2 2 5 2 0 2 4 2 0 4 4 2 2 3 4 3 2 3 5 3 5 5 6 2 1 3 4 3 1 5 4 2 1 3 3 1 2 3 3 1 2 4 3 9 10 18 15 14 7 4 3 1 2 3 3 1 3 7 7 12 7 7 6 3 5 7 4 9 3 5 3 1 4 4 2 1 3 4 7 2 24 14 7 26 5 2 3 2 3 3 2 2 3 3 2 2 3 2 2 3 7 6 64 21 100 11 6 6 18 9 26 3 5 2 0 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 2 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 3 2 3 4 3 2 3 3 2 1 4 6 2 3 2 4 2 1 2 3 2 1 2 4 2 1 3 3 2 2 3 3 2 2 3 5 3 9 20 11 16 15 8 5 2 2 4 4 3 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 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; 1HNMR: 86 85 d 1H J 10 | 66 65 t 1H J 38 | 38 37 dddd 1H J 9 44 51 128 | 37 37 dddd 1H J 9 39 57 128 | 32 32 q 2H J 40 | 20 19 dp 2H J 40 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1O[C@@H](COc2ccon2)CN1c1ccc(-n2cnc(CO)c2)c(F)c1 | ir: 2 3 3 3 0 2 2 2 1 1 1 8 5 1 2 1 0 1 2 1 1 1 2 1 2 2 10 2 2 2 3 1 2 4 7 5 3 7 9 1 2 10 9 5 3 2 4 11 4 6 5 5 4 18 33 11 51 24 6 5 9 3 2 9 6 5 6 7 3 9 4 5 8 12 23 2 13 3 3 3 2 4 11 10 9 8 25 29 16 9 4 2 5 9 10 4 7 4 20 9 5 2 1 3 15 9 26 21 2 7 5 9 5 9 5 6 6 4 13 10 3 7 6 7 8 16 5 6 6 7 2 2 1 1 1 1 1 0 0 1 1 3 9 21 8 54 8 2 2 6 3 5 9 4 4 4 3 2 1 1 1 2 13 3 23 7 1 1 1 1 1 0 0 0 0 0 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 1 1 1 1 0 0 0 1 1 1 1 2 2 2 4 3 6 12 4 9 4 2 6 5 9 10 16 40 29 54 100 43 13 10 2 2 2 3 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 80 80 d 1H J 18 | 78 77 dd 1H J 48 73 | 76 76 dd 1H J 21 121 | 75 75 dt 1H J 9 17 | 74 74 dd 1H J 20 73 | 57 57 s 1H | 51 51 m 1H | 47 46 dd 2H J 9 51 | 44 43 dd 1H J 55 137 | 43 42 dd 1H J 20 123 | 42 41 dd 1H J 55 139 | 40 40 dd 1H J 38 123 | 32 31 t 1H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C2(C(N)=O)CCC3(CC2)OCCO3)c1 | ir: 7 3 4 3 3 7 7 6 7 6 5 3 3 6 23 13 11 15 11 37 29 11 8 9 5 1 5 7 8 2 3 17 29 41 62 35 7 4 4 7 4 5 2 4 9 4 15 47 13 3 2 5 5 2 4 14 3 3 5 4 3 2 7 16 6 18 5 14 6 28 11 10 5 2 6 5 1 1 3 13 27 3 3 4 2 3 8 2 8 10 6 4 7 2 3 2 3 4 5 3 1 3 7 2 5 3 6 5 3 5 8 13 6 11 9 9 19 18 21 5 4 4 7 10 18 8 9 10 8 7 7 4 10 6 3 4 2 2 2 9 4 10 33 3 3 94 5 2 1 2 1 4 4 5 3 6 23 58 28 10 6 10 13 7 5 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 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 3 9 10 4 3 3 2 3 7 8 15 37 8 6 84 30 30 10 4 2 1 1 2 1 1 1 1 1 1 1 1 2 6 1 1 1 1 1 2 2 2 0 0 7 100 95 7 1 0 3 2 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 t 1H J 76 | 72 71 ddd 1H J 11 21 77 | 70 69 t 1H J 21 | 69 68 ddd 1H J 13 22 77 | 66 66 s 2H | 39 39 s 3H | 38 38 s 2H | 24 23 ddd 2H J 64 85 145 | 21 20 m 5H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCC1CC1c1c(-c2ccccc2)ccc2nn(C)cc12 | ir: 2 1 1 1 1 1 0 1 1 3 3 2 2 3 4 1 1 3 2 5 7 4 1 7 3 4 2 6 4 8 15 39 50 15 9 4 4 3 4 5 13 13 51 11 2 3 2 4 2 2 3 3 1 2 8 23 2 2 1 2 1 0 1 3 2 1 4 4 8 15 10 5 2 1 3 5 3 2 2 1 1 0 1 1 0 1 4 3 1 4 4 2 1 1 1 2 6 1 1 3 4 2 2 6 1 1 1 1 1 1 1 3 17 2 2 1 3 6 9 6 8 3 7 5 5 2 2 0 1 1 1 1 0 3 12 5 1 3 4 3 2 7 39 14 25 29 10 14 9 5 13 8 3 4 3 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 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 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 6 1 1 0 1 2 1 1 2 2 2 5 9 3 10 18 32 100 30 32 20 7 9 3 2 1 1 2 1 1 1 1 1 1 1 1 2 4 5 11 17 10 13 6 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 79 79 s 1H | 77 76 d 1H J 73 | 75 74 m 2H | 74 73 m 3H | 73 73 d 1H J 73 | 61 61 t 1H J 56 | 40 40 s 3H | 34 33 ddd 1H J 38 56 125 | 32 31 m 2H | 20 20 s 2H | 20 19 m 1H | 13 12 dt 1H J 64 81 | 11 11 dt 1H J 64 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc(C2CNC2)c1 | ir: 5 5 6 5 4 5 7 7 4 6 6 4 4 5 6 4 4 5 5 4 5 6 5 4 4 5 5 4 4 5 6 4 5 11 14 10 7 5 5 4 5 5 5 4 5 5 5 5 10 11 5 8 6 20 6 3 5 7 7 5 5 7 5 14 31 14 5 6 8 19 11 9 12 48 22 12 7 8 4 8 6 6 5 4 7 13 14 12 8 6 8 5 5 5 7 9 5 5 6 5 11 17 3 4 7 6 4 4 7 5 3 5 6 5 3 5 6 5 3 5 6 4 4 5 6 5 7 7 6 6 4 5 6 4 4 6 7 5 4 6 28 22 5 5 5 4 4 5 5 4 4 8 8 4 8 6 5 4 4 7 7 4 5 6 5 4 5 6 5 3 5 6 5 4 5 6 4 4 5 6 4 4 6 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 6 5 4 5 6 5 3 5 6 5 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 5 4 4 6 5 4 4 6 5 4 5 8 9 4 5 8 14 21 7 8 5 3 5 7 4 3 5 7 4 2 6 7 3 1 7 11 3 100 9 0 7 7 3 3 5 5 4 4 5 5 4 4 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 5 5 5 4 5 5; 1HNMR: 76 76 ddd 1H J 12 22 64 | 75 74 m 2H | 73 73 ddt 1H J 9 19 70 | 33 33 ddd 2H J 33 42 117 | 32 32 qd 1H J 25 34 | 31 30 ddd 2H J 33 41 117 | 25 24 p 1H J 42 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc2nc3c(C)c(C)c(C)c(C)c3nc2c(=O)[nH]1 | ir: 2 7 3 2 7 3 3 3 3 4 20 14 7 25 9 3 10 2 2 9 2 1 1 3 5 4 4 13 26 2 2 3 4 0 2 4 2 1 1 2 2 0 3 10 3 0 2 12 25 43 10 12 1 2 6 5 1 1 8 1 2 1 2 3 2 2 4 3 2 1 2 2 2 2 3 3 3 3 2 4 2 3 3 2 3 14 13 5 3 5 18 4 1 2 2 2 1 1 2 2 1 1 2 5 34 5 3 3 6 25 5 4 3 10 6 11 17 51 17 15 4 3 4 5 3 3 2 5 4 4 5 15 5 5 3 6 10 8 5 2 5 8 6 3 6 4 7 4 14 8 2 2 1 2 10 0 2 12 2 0 21 71 3 3 3 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 3 2 2 2 2 2 1 3 4 3 2 4 17 13 5 4 3 2 1 1 2 2 1 1 1 1 1 2 2 1 1 2 1 2 1 2 3 1 14 12 9 100 34 10 6 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 43 42 q 2H J 71 | 24 24 d 6H J 7 | 22 22 s 3H | 22 22 s 3H | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2ccc(C3(c4nnc5n4CCSC(C)(CO)C5)CC3)cc2F)cn1 | ir: 1 1 3 3 3 2 4 13 6 3 12 4 2 3 5 2 2 1 3 3 2 3 1 1 1 1 4 3 1 0 1 5 1 6 1 2 2 1 1 2 1 1 2 2 2 0 1 1 1 1 3 6 6 2 4 15 6 3 1 3 1 1 1 7 4 3 3 1 4 4 5 2 1 2 3 4 1 1 1 1 2 1 3 6 6 13 16 17 19 9 9 29 15 4 8 3 1 1 3 2 1 1 1 0 0 1 1 2 7 4 4 1 2 1 4 1 2 2 3 5 4 4 7 5 4 4 4 6 4 5 2 2 3 13 1 1 0 1 1 1 1 5 11 8 3 3 5 15 1 3 5 10 5 2 1 1 1 4 1 0 1 1 1 0 2 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 1 0 0 1 0 0 1 1 1 1 1 1 2 3 3 4 6 1 2 2 4 7 11 7 8 12 11 19 11 15 8 13 7 5 14 100 4 2 2 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 d 1H J 19 | 78 77 d 1H J 22 | 76 75 dd 1H J 51 77 | 71 71 dd 1H J 22 78 | 70 69 dd 1H J 22 122 | 42 41 t 2H J 49 | 40 40 dd 1H J 57 103 | 39 39 s 3H | 38 37 dd 1H J 57 103 | 33 32 dt 1H J 50 130 | 31 30 m 3H | 29 28 d 1H J 158 | 18 17 m 2H | 16 14 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(Cn2c(-c3ccc(Cl)cc3OC)nc3cc(F)c(F)cc32)cc1 | ir: 0 2 2 1 4 3 1 1 1 1 2 1 2 5 3 2 3 2 1 1 2 1 1 1 13 2 2 4 2 1 0 0 1 1 1 1 1 1 1 2 1 1 1 0 0 1 1 1 1 1 1 0 3 10 6 4 4 1 3 1 0 0 1 1 5 4 3 8 11 2 7 2 0 1 1 1 1 1 2 0 0 0 0 0 0 1 1 1 1 0 1 2 1 1 0 0 1 1 6 5 2 2 1 0 0 0 0 0 0 1 1 1 0 1 1 5 3 1 1 3 12 2 3 2 1 1 4 3 4 1 3 4 1 1 1 0 0 2 3 1 1 5 1 18 6 3 1 2 1 15 3 3 8 8 1 1 0 0 1 0 1 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 1 3 3 5 12 100 15 4 2 2 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 78 77 d 1H J 84 | 74 73 m 4H | 72 71 dd 1H J 21 83 | 70 69 d 1H J 22 | 57 56 t 2H J 9 | 39 39 d 5H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nn(C)cc1N | ir: 10 8 24 53 35 44 34 20 12 4 11 4 4 5 7 4 4 3 3 3 4 5 5 4 3 3 3 2 2 3 3 2 2 3 3 2 2 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 4 4 4 3 3 3 3 2 3 6 9 18 11 12 9 17 8 3 4 4 4 3 2 2 3 3 1 18 6 3 3 2 2 2 2 2 2 2 2 3 33 31 29 15 5 13 3 2 2 3 2 2 2 2 2 2 2 2 2 3 9 8 5 3 3 4 3 3 3 3 2 2 3 2 3 3 6 15 7 3 3 2 2 2 3 2 6 11 20 2 13 21 3 3 3 2 2 4 4 5 5 14 5 2 2 3 3 13 31 26 4 4 3 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 4 3 3 3 3 2 2 2 2 2 2 2 3 3 4 3 3 3 3 3 3 4 2 3 3 3 3 5 6 3 3 3 12 20 3 6 4 3 2 3 4 3 2 3 4 2 0 8 100 87 80 2 1 3 3 2 2 3 3 11 73 46 29 6 3 3 3 2 2 3 2 2 2 3 2 2 2 3 3 3 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 71 71 s 1H | 40 39 s 3H | 38 38 s 3H | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(NC(C)CCCN)c2ncccc2c1 | ir: 1 2 2 3 1 4 2 11 2 2 1 1 5 2 2 6 9 10 4 11 4 2 4 3 8 2 2 4 100 43 9 7 9 4 9 5 2 2 2 1 7 3 3 3 2 7 25 8 4 2 2 7 7 2 4 3 5 1 8 31 9 8 5 2 4 3 5 7 12 6 19 39 20 62 5 18 11 2 7 3 0 19 4 4 1 4 20 2 1 1 1 0 1 2 1 1 2 1 1 1 1 1 1 3 3 3 2 3 6 2 7 4 3 5 5 9 31 8 3 4 4 12 7 4 2 3 5 2 8 5 1 9 18 59 20 29 7 16 15 11 3 5 2 6 1 1 2 40 3 4 25 9 4 1 1 6 4 3 1 0 1 3 1 1 1 1 5 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 7 7 15 17 21 18 1 1 1 1 1 0 1 2 2 10 4 16 47 17 5 3 4 10 4 49 24 16 17 71 20 5 1 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 0 0 0 0; 1HNMR: 85 85 dd 1H J 17 39 | 81 80 dt 1H J 20 79 | 75 74 dd 1H J 40 79 | 65 65 d 1H J 88 | 65 65 d 1H J 22 | 63 63 t 1H J 22 | 38 38 s 2H | 37 35 ddtd 1H J 53 62 88 115 | 29 27 qt 2H J 48 62 | 17 16 m 1H | 16 15 m 1H | 15 14 m 2H | 13 12 t 2H J 62 | 12 11 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cnc(-c2ccc(N3CCNCC3)cc2)nc1 | ir: 5 5 4 4 3 3 3 5 4 3 4 4 5 3 3 3 3 10 4 4 3 3 4 3 3 3 4 11 5 5 4 5 4 4 12 15 5 3 100 5 4 10 5 4 3 5 8 5 4 6 5 2 6 15 20 64 26 7 9 48 7 2 9 14 18 3 4 5 34 3 5 9 6 7 24 11 17 5 5 4 4 3 4 4 3 13 7 5 3 6 5 5 3 3 5 4 3 5 6 22 7 5 5 10 5 5 8 7 0 78 9 7 9 10 10 35 11 5 5 4 4 5 6 4 2 11 53 18 10 34 4 5 5 4 3 4 4 3 3 5 5 3 14 25 12 5 4 6 7 4 7 94 8 42 96 0 3 6 4 2 3 5 4 1 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 4 4 3 3 3 3 4 5 4 4 4 4 5 5 4 3 7 15 13 26 22 10 5 4 4 4 4 4 3 4 4 3 4 4 5 6 4 6 6 6 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 87 87 d 2H J 40 | 80 79 m 2H | 71 71 t 1H J 40 | 68 68 m 2H | 33 33 m 4H | 30 29 m 4H | 20 19 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccnc(Nc2cccc(Br)n2)c1 | ir: 1 2 1 5 7 7 3 3 8 5 2 2 2 2 1 2 2 2 2 6 5 13 8 5 2 3 1 1 3 2 4 9 11 16 30 1 1 2 2 2 1 2 1 1 4 6 17 15 5 4 3 1 2 1 1 0 1 1 1 1 2 2 4 5 4 12 7 1 2 1 2 1 2 1 5 2 3 2 9 3 4 2 4 1 1 1 0 0 1 2 0 12 2 1 1 0 1 2 4 2 2 2 0 1 1 1 6 3 7 1 0 1 1 0 0 0 1 1 0 1 1 1 0 2 3 2 4 2 1 1 1 1 2 1 1 2 2 2 26 3 3 19 6 2 2 1 14 6 10 0 2 3 4 11 10 12 3 13 6 6 10 45 29 2 2 1 2 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 0 1 1 1 2 1 2 2 2 5 24 26 10 3 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 2 3 7 51 100 38 16 3 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 s 1H | 82 82 d 1H J 50 | 76 76 d 1H J 23 | 74 74 t 1H J 75 | 74 73 dd 1H J 12 76 | 70 69 dd 1H J 12 76 | 68 68 m 1H | 24 23 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(C(C)=O)Cc2ccccc2C1C | ir: 5 2 1 7 8 5 2 2 3 2 2 5 3 2 7 3 2 3 16 16 7 5 5 3 2 12 78 52 6 0 3 4 3 1 1 3 2 2 3 6 44 17 100 15 3 2 2 7 6 3 2 2 2 1 1 3 1 0 2 3 1 1 2 2 2 2 4 11 7 13 9 9 6 5 8 5 2 3 2 3 3 2 11 6 33 50 10 6 6 5 12 6 2 3 2 5 4 4 2 4 5 6 3 4 3 2 4 5 8 7 4 2 4 3 5 9 4 7 15 12 10 9 8 4 4 13 14 8 7 7 11 9 6 5 5 4 12 53 26 21 64 39 85 28 5 3 6 3 1 10 5 0 1 3 2 0 1 2 6 0 1 3 1 0 1 2 1 0 1 2 2 0 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 3 2 3 8 5 3 1 4 7 6 5 3 7 4 8 17 26 34 17 53 83 74 21 6 3 4 1 2 2 2 3 2 3 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 73 72 m 2H | 72 71 m 2H | 34 33 q 1H J 55 | 31 31 dd 1H J 8 142 | 29 28 dd 1H J 8 142 | 22 22 s 2H | 19 18 dq 1H J 70 139 | 16 15 dq 1H J 69 139 | 12 12 d 3H J 55 | 9 9 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(O)c1ccccc1-3 | ir: 19 11 7 12 9 28 5 3 5 7 7 8 3 3 3 8 6 3 4 4 4 3 16 10 25 7 4 12 3 3 2 3 5 8 4 2 4 3 5 0 4 11 46 66 24 0 3 7 5 1 3 9 6 6 22 52 7 10 3 2 3 5 6 3 2 2 3 19 16 14 7 3 4 10 5 11 11 13 10 9 5 23 25 35 34 32 4 27 68 14 8 17 6 7 4 3 3 12 2 2 5 4 5 5 7 15 6 5 4 6 5 10 10 6 9 30 5 6 7 5 6 15 10 42 3 4 4 3 2 5 5 4 13 39 5 4 22 6 12 17 9 2 6 17 100 6 4 4 4 13 6 10 3 23 3 4 3 2 2 1 2 4 2 2 2 2 2 2 1 2 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 2 3 2 3 4 7 4 5 3 5 7 9 7 9 11 31 6 44 36 71 20 14 17 8 9 7 64 27 4 2 2 2 2 2 2 1 2 2 1 2 2 1 1 2 1 1 1 2 2 3 1 2 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 m 2H | 78 78 dd 1H J 22 77 | 77 77 dt 1H J 11 69 | 76 75 dd 1H J 12 71 | 75 74 td 1H J 15 75 | 74 74 m 1H | 71 71 d 1H J 22 | 48 48 d 1H J 22 | 39 39 s 2H | 28 27 p 1H J 54 | 20 19 ddt 2H J 58 79 123 | 17 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(N=C2SCS2)nc1 | ir: 10 11 4 49 12 9 4 5 17 8 0 4 5 2 1 4 5 4 1 3 4 2 3 7 4 2 3 9 7 13 5 6 12 10 4 7 7 6 19 89 52 2 4 6 6 2 5 6 3 1 3 7 10 7 30 11 3 0 3 6 3 1 4 6 12 1 4 6 2 50 8 4 4 2 6 6 9 15 20 45 25 4 13 6 3 2 4 5 3 2 4 3 2 2 6 4 2 2 4 12 2 2 4 3 1 2 4 3 2 14 5 3 1 3 5 3 1 3 5 3 1 3 5 3 22 15 5 2 2 3 5 3 4 13 43 55 13 5 5 4 2 4 4 3 5 16 15 7 40 15 7 2 3 16 8 1 3 100 13 1 2 4 4 1 3 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 2 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 22 4 4 5 3 3 4 4 4 6 46 88 29 10 5 6 4 2 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 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 4 3 1 2 4 3 1; 1HNMR: 87 86 dd 1H J 17 35 | 78 78 ddd 1H J 17 68 77 | 72 71 m 2H | 42 42 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)C=Cc2ccccc2)cc1 | ir: 13 29 33 40 12 5 7 12 12 9 10 10 12 12 7 19 4 9 21 19 15 14 24 9 33 6 8 10 11 14 9 24 27 8 11 8 20 34 29 17 31 28 17 10 9 7 7 7 31 39 34 35 22 14 12 43 25 6 10 6 5 13 3 3 3 3 23 20 25 18 8 3 4 2 3 4 13 22 8 7 4 2 3 4 7 3 2 5 10 5 14 5 5 4 3 2 2 4 6 10 26 12 3 3 3 7 15 7 4 2 2 1 2 3 3 5 5 6 8 2 6 5 8 6 6 5 4 6 1 1 1 2 5 4 18 12 13 33 9 27 17 11 13 41 48 35 29 38 76 24 40 47 17 12 21 24 40 47 9 5 4 0 23 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 0 1 1 0 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 1 1 1 3 2 1 2 1 1 2 3 6 8 11 15 66 60 100 10 12 7 3 3 4 3 2 2 3 3 2 1 2 5 9 34 59 22 16 20 44 95 32 29 8 7 15 33 76 14 6 3 3 3 1 1 2 1 0 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 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 1 0; 1HNMR: 95 94 s 1H | 79 79 m 3H | 77 76 dd 1H J 46 83 | 76 75 m 1H | 76 75 m 2H | 75 73 m 5H | 69 68 ddd 1H J 22 83 103 | 68 67 dd 1H J 22 121 | 66 65 d 1H J 157 | 46 46 s 2H | 45 44 dt 2H J 8 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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