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Cc1cc(-c2ccccc2)n(Cc2ccc(CO)cc2)n1 | ir: 6 3 4 4 3 3 3 4 4 9 4 4 2 3 4 4 5 3 4 3 3 5 3 6 7 3 2 2 4 10 2 3 18 21 3 3 4 3 4 4 6 5 23 8 4 4 2 4 4 3 6 5 3 3 9 9 9 8 4 2 3 2 3 3 2 2 2 3 5 14 9 4 6 18 8 3 4 4 3 5 4 9 10 11 13 48 63 19 9 8 10 6 8 7 23 10 0 1 3 3 4 4 3 2 1 2 3 2 1 2 4 6 5 2 3 2 1 3 3 3 2 3 4 4 6 7 4 4 4 3 4 3 4 6 10 7 3 4 3 2 11 22 5 16 17 7 7 12 4 3 3 7 7 7 14 2 2 2 2 1 1 2 3 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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 2 2 2 2 2 2 3 2 1 2 4 3 4 4 8 7 19 79 100 53 22 8 8 4 6 4 10 9 5 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 74 73 m 5H | 72 72 qt 4H J 9 77 | 66 65 s 1H | 55 55 d 2H J 9 | 47 46 dt 2H J 8 57 | 28 27 t 1H J 57 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cnc2cncc(N3CCC(F)(F)CC3)c2n1 | ir: 43 3 16 11 19 17 3 4 4 4 17 12 76 79 7 7 0 2 8 43 8 1 4 8 3 1 1 1 1 15 5 6 31 2 4 2 10 1 0 1 0 0 0 2 1 3 18 8 2 7 16 2 2 3 4 6 4 13 3 1 2 1 2 3 11 6 1 1 2 1 0 1 0 1 1 4 3 1 1 0 2 1 3 4 43 97 44 77 19 6 20 21 10 23 17 12 31 12 7 15 6 2 1 1 1 3 2 6 33 12 8 13 100 15 4 52 8 9 10 6 4 5 4 14 36 17 9 27 15 2 3 2 3 4 7 2 7 8 2 1 0 1 1 3 5 17 2 6 2 3 1 1 0 0 1 1 2 3 11 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 4 3 3 8 4 4 2 1 3 2 5 23 5 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 97 s 1H | 94 93 d 1H J 18 | 84 83 d 1H J 16 | 39 38 s 2H | 38 37 tt 4H J 29 60 | 22 21 tt 4H J 62 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCCCC1c1nc(S(C)(=O)=O)ns1 | ir: 28 23 7 7 7 8 4 6 8 3 3 5 6 4 9 14 9 4 2 4 4 2 2 4 5 3 1 4 5 2 2 5 6 6 3 4 5 3 3 8 7 10 6 7 11 8 7 12 6 2 4 6 4 2 4 11 21 15 13 17 8 3 5 5 5 3 5 4 52 29 11 16 12 14 11 7 2 2 5 6 2 1 5 6 3 8 89 93 100 8 11 20 14 16 11 6 1 3 7 8 4 7 23 22 41 18 10 6 4 6 12 7 3 8 13 6 0 5 10 5 7 12 12 6 19 6 6 4 2 4 6 2 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 1 2 4 4 1 2 5 4 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 2 5 3 1 3 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 2 3 6 4 9 6 7 5 3 4 7 4 3 5 7 5 3 16 87 38 5 10 12 9 1 4 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 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: 35 35 s 2H | 29 28 dtq 1H J 15 59 75 | 22 21 ddt 1H J 62 92 143 | 21 20 ddtd 1H J 55 63 72 117 | 19 18 ddt 1H J 61 92 143 | 18 15 m 4H | 15 13 m 2H | 10 9 dd 3H J 16 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)OC(c1ccccc1)C1CCOCC1 | ir: 7 8 6 4 15 9 12 8 5 3 1 3 2 1 1 2 9 2 0 1 1 0 0 1 2 2 1 3 1 0 0 8 19 3 4 3 2 1 1 2 22 22 4 9 2 5 2 3 2 3 6 3 2 1 1 2 5 6 5 1 1 0 1 1 2 4 2 4 6 10 38 23 22 8 8 10 8 3 5 7 2 1 3 3 1 4 6 12 61 42 13 3 3 4 3 2 7 12 30 29 35 21 13 6 3 5 4 2 2 2 2 1 3 3 5 2 1 9 5 5 6 4 14 11 4 2 4 2 1 1 1 1 1 1 14 15 8 1 1 0 1 3 4 14 28 4 3 4 1 1 1 2 4 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 4 3 3 1 3 6 5 4 3 2 3 4 2 7 18 22 14 8 100 59 2 11 6 2 1 2 3 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 73 m 5H | 55 54 m 1H | 38 37 ddd 2H J 31 59 110 | 36 35 ddd 2H J 32 60 110 | 30 30 s 2H | 23 22 dp 1H J 64 84 | 19 18 dtd 2H J 31 61 136 | 17 16 dtd 2H J 32 61 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)NC(CN)c2nc3cc(Cl)ccc3[nH]2)ccc1C(=O)N1CCCC1 | ir: 1 3 2 2 4 1 1 1 1 2 1 1 2 1 2 1 2 6 1 1 6 1 2 1 2 4 4 7 7 6 5 3 2 4 2 4 7 4 3 3 6 4 3 11 3 1 1 1 2 7 5 1 3 14 6 2 5 6 16 1 3 13 2 2 2 2 4 6 4 0 2 2 1 3 2 1 16 19 4 3 3 1 4 5 2 1 1 1 1 1 1 1 1 1 5 5 2 2 1 7 3 1 1 1 1 1 4 6 2 2 4 7 4 2 2 1 3 1 1 2 2 6 11 4 5 7 7 4 3 11 2 8 9 28 4 4 2 3 14 3 2 10 11 4 16 8 12 11 14 3 3 5 11 26 5 3 2 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 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 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 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 3 4 2 9 12 5 4 1 2 2 1 1 1 1 1 2 7 4 4 11 10 7 3 5 5 4 100 32 7 33 37 18 6 3 3 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1; 1HNMR: 83 83 d 1H J 70 | 80 80 dd 1H J 22 86 | 79 79 m 1H | 78 77 d 1H J 86 | 75 75 d 1H J 78 | 74 74 d 1H J 22 | 73 72 dd 1H J 22 77 | 51 50 dt 1H J 25 70 | 36 35 m 6H | 34 33 dtd 1H J 26 67 133 | 29 28 m 2H | 25 24 s 3H | 20 19 p 4H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]nc(Sc2ccccc2)c2ccccc12 | ir: 5 4 4 4 5 4 3 4 6 5 5 6 6 5 4 5 7 8 22 27 13 5 4 5 5 4 4 6 7 9 9 8 11 4 4 5 6 5 7 11 17 16 35 100 41 0 4 15 46 90 43 10 5 5 4 4 4 4 4 5 4 3 4 5 5 6 7 11 8 4 5 5 4 4 7 5 4 7 6 5 4 4 5 5 6 5 5 5 5 36 24 5 4 4 4 4 4 5 7 7 4 4 5 5 4 16 6 4 4 5 5 5 6 36 18 5 4 5 6 5 4 6 13 5 3 4 5 4 4 5 6 35 29 20 26 8 5 5 5 5 16 9 19 7 8 7 6 5 5 44 14 8 4 5 5 5 4 4 4 5 33 60 6 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 3 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 3 4 5 4 4 4 5 4 3 4 5 4 4 4 9 6 9 21 62 25 4 6 5 6 4 5 4 5 5 5 5 4 4 4 4 4 4 4 11 10 15 24 8 29 15 7 6 4 4 4 7 4 4 5 4 4 4 4 4 3 4 5 4 4 4 4 4 3 4 4 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 81 80 m 1H | 80 80 m 1H | 77 76 pd 2H J 19 79 | 74 73 m 5H | 73 73 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)C(c1ccc(N)cc1)n1ccnc1 | ir: 5 5 14 15 14 19 10 8 7 5 6 8 6 5 3 4 2 3 2 3 4 3 2 2 3 2 2 4 2 2 2 2 2 4 6 11 6 16 10 5 4 3 7 4 3 4 19 21 47 10 12 12 12 21 52 69 17 3 5 12 5 3 4 4 3 0 5 7 6 0 4 4 2 1 4 4 4 5 9 14 6 6 9 6 2 3 4 10 8 10 5 3 4 7 12 35 31 6 5 6 9 16 13 12 8 15 8 13 5 9 7 8 6 6 10 16 29 27 7 16 15 14 8 8 8 9 9 4 4 3 3 3 3 3 3 5 3 4 2 2 2 2 2 2 3 2 3 6 4 4 9 5 10 9 14 29 18 6 3 2 2 2 6 10 6 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 1 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 3 2 3 3 5 6 5 7 7 13 2 6 7 8 7 7 8 39 28 21 22 39 42 100 31 15 7 5 4 3 3 2 3 2 2 2 2 2 3 4 25 17 3 2 2 2 2 3 2 2 4 52 99 14 3 3 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 76 76 dt 1H J 11 21 | 72 72 m 3H | 71 70 dd 1H J 17 42 | 66 66 m 2H | 48 48 dd 1H J 10 71 | 45 44 s 2H | 21 20 m 1H | 15 14 dt 2H J 63 119 | 13 12 m 2H | 9 9 td 6H J 15 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(c1nc(-c2ccc(Cl)cc2Cl)c(C)s1)C(c1ccc(CI)cc1)C1CC1 | ir: 2 8 5 7 4 3 9 3 1 6 8 5 3 3 3 8 2 4 3 1 2 2 3 2 2 2 2 5 11 5 3 1 2 2 3 2 2 4 7 7 6 6 9 12 10 3 3 1 3 4 8 4 20 15 70 16 14 5 6 5 2 1 2 3 3 0 33 26 7 11 7 10 5 3 2 2 2 2 3 7 18 4 3 3 8 9 4 9 15 11 6 7 12 5 5 8 6 18 6 8 15 8 4 21 15 4 2 4 3 4 3 3 5 3 2 3 6 4 4 8 5 6 17 16 18 12 10 6 10 3 2 3 2 2 2 5 3 2 1 2 2 3 2 2 4 4 2 16 13 5 8 13 7 4 2 2 2 2 2 2 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 2 2 2 2 2 2 2 2 2 5 6 7 10 14 10 31 100 20 5 15 10 3 1 3 3 2 1 2 2 2 2 2 2 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 1 1; 1HNMR: 76 76 d 1H J 90 | 75 75 d 1H J 20 | 74 73 dd 1H J 20 90 | 72 72 dt 2H J 9 78 | 71 71 m 2H | 45 44 m 2H | 45 44 s 1H | 38 37 dt 1H J 62 134 | 36 36 dt 1H J 61 134 | 24 24 s 2H | 22 21 m 1H | 18 16 m 2H | 14 14 m 2H | 12 11 m 2H | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1CCC1C(C)(CO)C(=O)CCC21C | ir: 3 2 0 2 3 2 1 2 2 3 3 6 12 9 14 21 28 11 7 11 8 3 2 4 3 2 1 2 4 2 2 4 2 1 5 8 5 1 3 3 2 1 1 2 3 8 8 9 6 2 4 3 2 0 1 2 2 0 3 5 2 1 2 3 2 2 4 5 2 1 4 4 2 2 2 3 2 2 6 5 1 3 3 3 2 1 3 2 2 3 9 7 11 29 70 19 4 6 5 3 0 2 4 5 0 2 4 2 0 2 3 3 0 2 4 6 9 3 7 5 2 4 5 3 1 2 4 3 1 3 6 2 2 3 3 2 3 4 4 5 7 4 5 6 18 9 3 1 1 3 2 1 1 2 2 2 1 4 4 3 3 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 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 3 2 1 2 3 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 4 3 2 1 3 3 2 4 8 7 2 3 10 9 6 2 3 17 48 100 10 3 1 2 3 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 71 71 t 1H J 80 | 69 69 dd 1H J 11 80 | 68 68 dd 1H J 11 77 | 41 40 dd 1H J 62 110 | 39 38 s 2H | 38 37 dd 1H J 63 109 | 36 35 t 1H J 63 | 30 29 ddd 1H J 57 85 161 | 28 27 m 2H | 26 26 ddd 1H J 50 76 152 | 24 23 ddd 1H J 49 76 134 | 22 21 ddd 1H J 49 76 134 | 21 20 tt 1H J 19 51 | 21 20 m 1H | 19 18 m 1H | 13 13 d 3H J 14 | 12 12 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCN1CCc2c(cc(OC)c(OC)c2CCC)C(c2ccccc2)C1 | ir: 2 4 0 4 5 1 2 2 1 2 2 2 1 4 8 2 2 4 1 13 1 5 5 4 2 3 1 2 1 2 3 4 8 17 15 10 2 3 2 1 8 18 41 4 4 5 3 2 1 3 1 1 3 3 5 1 1 5 1 1 5 9 6 2 13 11 11 5 29 15 7 10 6 6 6 3 1 1 7 5 8 40 6 1 2 2 1 34 3 2 4 10 8 4 3 5 5 7 6 6 10 4 4 4 2 5 12 3 10 11 3 4 2 3 5 2 3 5 6 7 5 6 3 4 1 1 2 2 2 3 1 1 2 4 8 13 3 4 5 5 5 9 15 13 46 10 4 2 8 4 3 3 11 1 0 1 0 0 0 3 1 1 6 8 7 10 8 3 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 2 1 1 3 2 2 2 2 3 5 2 8 6 44 18 22 26 100 48 16 6 1 2 1 1 2 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: 73 73 m 2H | 73 72 m 3H | 64 64 s 1H | 42 41 m 1H | 39 38 s 2H | 38 38 s 2H | 32 31 dd 1H J 58 120 | 30 27 m 7H | 26 25 m 2H | 17 16 dtd 2H J 65 74 142 | 15 14 m 2H | 14 13 m 2H | 10 10 t 3H J 75 | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(COCc2ccc(Oc3ccccc3)cc2)on1 | ir: 1 1 1 0 0 0 1 2 1 1 2 3 3 2 2 4 5 8 6 7 4 13 9 28 9 4 6 2 2 2 1 1 1 1 1 2 1 8 9 4 4 11 11 5 3 1 1 1 1 4 4 4 3 3 2 5 12 6 1 1 1 1 1 2 5 3 2 1 7 8 5 7 5 4 5 2 4 7 12 23 9 5 2 0 1 4 3 1 2 1 3 1 1 2 2 1 2 5 1 1 0 1 9 5 2 1 0 0 0 0 2 2 2 8 7 2 0 1 2 1 2 2 4 5 4 2 2 2 1 1 1 1 1 1 2 9 3 1 0 1 5 2 4 9 3 5 8 10 20 1 1 6 3 3 1 0 1 2 1 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 1 1 1 2 3 3 7 20 53 10 13 8 3 2 1 2 2 40 100 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 73 72 dt 2H J 8 84 | 71 71 tt 1H J 14 75 | 70 70 m 4H | 69 68 t 1H J 9 | 49 48 d 2H J 7 | 45 45 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1[C@H](C)[C@@H](O)CN1C(=O)OC(C)(C)C | ir: 1 2 1 4 4 3 13 2 3 3 10 3 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 0 0 2 2 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 0 1 1 0 0 0 1 0 0 1 2 1 2 3 2 1 0 1 1 1 1 1 1 1 1 1 1 1 0 2 3 2 1 1 2 1 4 5 3 4 3 4 3 3 4 2 1 1 1 3 3 1 1 3 2 1 1 1 1 0 1 2 1 3 5 1 2 1 4 4 2 2 3 1 3 2 5 4 2 3 3 3 2 1 1 1 0 0 1 1 0 0 4 7 1 1 0 1 1 3 10 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 2 3 5 2 1 1 1 5 2 2 3 2 9 8 2 8 5 5 3 5 5 4 4 2 6 13 31 100 25 10 5 4 3 2 1 3 3 4 3 1 2 4 2 4 3 2 2 2 1 2 1 2 2 2 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 44 43 ddd 1H J 9 18 71 | 40 39 m 1H | 38 38 dd 1H J 26 119 | 37 37 s 3H | 36 35 ddt 1H J 18 46 119 | 35 35 d 1H J 59 | 25 24 hd 1H J 18 72 | 15 14 s 8H | 10 10 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO/N=C1\C[C@@H](c2n[nH]c(=O)o2)N(C(=O)OC(C)(C)C)C1 | ir: 1 4 11 11 5 4 3 4 8 24 19 16 24 11 5 6 4 3 2 2 4 2 3 14 5 2 2 2 2 1 2 5 5 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 5 2 2 2 2 3 3 2 1 4 1 1 2 6 9 2 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 5 1 4 5 17 5 1 1 1 1 1 1 4 4 4 0 2 13 5 2 10 18 32 6 3 9 11 0 17 12 5 7 8 2 9 11 4 1 3 4 14 4 15 22 2 7 9 2 1 1 1 1 0 1 2 13 36 6 3 9 3 3 100 2 2 2 1 3 1 63 12 2 3 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 0 1 1 0 0 1 1 0 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 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 2 2 3 2 1 2 2 3 1 2 2 5 5 3 12 18 10 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 6 7 15 20 18 23 22 5 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 90 90 s 1H | 47 47 ddd 1H J 17 44 62 | 44 43 d 1H J 128 | 43 42 dd 1H J 16 128 | 40 39 s 3H | 31 31 dd 1H J 44 134 | 29 28 dd 1H J 62 133 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3ncc(Br)s3)CC2)c1 | ir: 14 4 8 3 4 6 3 5 6 3 1 2 1 3 2 8 7 7 2 2 1 2 2 2 2 3 6 2 2 2 7 20 8 4 1 1 2 2 1 4 3 3 6 9 15 13 20 4 4 4 3 3 2 1 4 19 7 4 3 7 6 6 5 4 17 31 66 4 8 6 10 4 2 3 2 1 1 1 1 0 1 1 2 7 6 13 7 9 3 3 2 5 9 10 6 19 7 21 14 8 15 5 10 7 4 10 9 4 8 5 8 9 9 15 7 10 5 6 7 10 24 9 7 42 30 7 12 6 11 15 3 9 10 3 4 3 3 3 1 2 3 2 6 8 15 4 2 1 1 1 1 1 1 1 1 0 1 4 52 8 12 7 2 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 1 1 0 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 2 1 3 2 2 1 1 1 1 1 1 1 3 2 1 1 2 2 1 3 7 9 19 16 29 4 8 7 6 14 23 51 18 38 26 20 35 10 5 8 13 9 51 100 33 4 4 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 75 74 s 1H | 71 71 tt 1H J 9 21 | 68 68 t 1H J 22 | 67 67 tt 1H J 9 21 | 40 40 t 2H J 65 | 38 38 ddd 2H J 45 72 135 | 36 35 d 2H J 10 | 35 35 ddd 2H J 44 71 135 | 28 27 m 2H | 27 27 s 2H | 20 19 ddd 2H J 45 72 117 | 19 18 t 2H J 65 | 18 18 p 4H J 19 | 18 17 ddd 2H J 45 72 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1n(CCC(=O)O)c(-c2ccccc2)c(-c2ccccc2)[n+]1[O-] | ir: 3 4 1 3 3 3 2 5 9 19 15 13 5 18 12 13 9 14 23 94 46 66 63 43 42 12 4 6 4 15 34 30 18 12 9 7 5 6 4 15 50 84 17 10 8 5 8 5 3 2 2 1 2 3 3 1 1 1 1 1 2 1 2 2 2 2 4 5 13 11 12 7 8 5 8 13 28 21 32 41 14 35 8 13 12 6 10 24 15 3 4 2 3 3 2 2 2 4 2 4 6 4 8 1 1 5 3 7 6 2 0 5 15 5 4 3 5 2 13 9 3 10 7 5 2 5 2 3 5 3 9 16 8 3 6 57 9 5 7 6 11 14 54 31 10 48 6 12 5 5 2 37 4 3 0 1 1 1 1 1 2 0 0 1 0 0 0 1 1 0 0 1 0 1 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 2 2 3 5 4 4 2 2 2 5 9 3 7 21 18 41 100 36 11 7 9 14 6 3 4 72 71 14 3 2 2 1 1 1 1 0 1 0 0 1 0 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 m 2H | 75 74 m 1H | 74 73 m 7H | 36 35 t 2H J 67 | 33 32 hept 1H J 72 | 28 27 t 2H J 67 | 13 13 d 6H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C1(CCCN(C)CCc2ccccc2)C=CC=CC1CC=O | ir: 10 4 8 3 2 3 2 2 3 2 5 6 10 8 2 1 8 3 3 15 10 5 3 6 4 2 2 3 2 12 6 3 5 13 74 17 11 7 18 17 16 25 11 4 4 4 3 2 1 3 2 1 3 3 6 3 4 3 3 0 3 3 4 3 9 12 5 5 11 16 8 10 5 5 7 6 3 3 5 2 4 3 2 5 4 4 24 34 14 15 6 7 3 6 4 10 5 7 5 5 8 5 4 6 22 11 7 9 8 6 6 4 4 4 2 2 9 7 5 13 12 10 11 4 10 4 4 4 3 3 7 7 6 17 29 58 37 6 5 5 26 23 35 50 51 21 6 6 14 100 12 14 12 6 6 2 7 2 1 2 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 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 2 4 3 2 7 5 5 5 4 4 4 8 7 11 25 33 22 30 41 37 16 7 4 3 1 5 3 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 96 96 td 1H J 18 70 | 73 73 m 2H | 73 72 m 1H | 72 72 m 2H | 60 59 m 2H | 57 56 m 1H | 56 56 ddq 1H J 9 18 91 | 28 28 m 2H | 28 27 ddq 2H J 9 54 62 | 26 25 m 2H | 25 24 dtd 1H J 8 72 151 | 24 23 s 2H | 23 22 dtd 1H J 7 72 153 | 21 20 m 1H | 18 17 heptd 1H J 18 66 | 16 14 m 3H | 13 12 dtd 1H J 9 84 123 | 9 9 d 3H J 66 | 9 8 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(n1)-c1cccc(c1)[C@@H](NC(=O)OC(C)(C)C)CC=C[C@@H](C)C(=O)N2 | ir: 2 2 3 2 2 2 0 2 5 6 9 3 2 2 1 1 2 1 1 1 2 2 5 4 5 12 17 21 7 7 21 12 13 11 22 8 11 36 23 11 12 12 5 4 6 2 7 33 7 12 10 3 2 2 6 4 2 2 1 2 1 2 1 3 1 3 2 2 4 1 3 3 2 6 2 1 3 1 2 2 1 1 3 2 1 0 2 2 1 1 5 6 10 3 4 2 1 2 4 3 1 1 3 6 1 1 3 4 6 5 6 3 2 3 5 4 4 6 8 11 9 7 5 4 4 3 3 6 9 7 6 4 2 2 4 14 7 3 9 7 13 10 72 22 76 37 28 25 9 35 66 14 3 3 3 0 2 3 2 5 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 3 4 1 1 1 1 2 1 2 3 4 4 9 10 17 13 21 23 17 5 6 3 2 0 1 2 1 1 3 2 1 1 1 2 1 1 2 3 5 5 13 100 66 10 5 4 2 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 88 87 s 1H | 82 81 d 1H J 77 | 78 77 m 2H | 75 75 t 1H J 82 | 74 74 ddt 1H J 9 21 81 | 71 71 dt 1H J 8 77 | 64 64 d 1H J 79 | 58 57 m 2H | 50 49 dtd 1H J 19 69 77 | 34 33 m 1H | 29 28 m 1H | 27 26 m 1H | 26 26 d 3H J 7 | 14 14 s 8H | 13 12 dd 3H J 7 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Br)n(C(C)C)c1C(Nc1cc(C)nn1C)c1ccc(C#N)cc1 | ir: 8 8 9 18 17 13 5 16 7 11 6 4 7 3 7 12 7 6 3 5 10 7 7 5 7 11 24 15 15 4 6 4 8 17 13 5 3 10 3 6 3 2 2 2 3 4 11 4 3 2 2 3 4 3 3 3 48 16 17 3 2 2 1 2 4 3 5 1 2 4 4 4 2 4 11 17 15 13 7 3 1 1 1 4 3 7 4 3 4 4 3 2 2 5 8 9 34 6 4 3 3 2 1 1 1 12 6 19 4 5 5 11 23 11 5 6 6 9 10 14 6 8 8 11 11 22 10 16 13 100 22 10 5 2 3 1 1 7 15 3 40 4 1 2 5 26 62 72 15 7 6 6 4 6 3 2 2 1 6 13 6 6 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 30 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 3 5 3 3 1 2 2 3 1 4 3 4 5 4 13 23 9 31 29 20 22 15 11 4 3 3 2 3 3 2 2 2 3 2 7 3 4 3 4 5 6 30 61 37 17 19 3 4 2 3 2 3 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; 1HNMR: 76 76 m 2H | 75 74 m 2H | 66 65 s 1H | 65 64 m 1H | 58 57 d 1H J 75 | 54 53 s 1H | 46 46 dq 1H J 46 92 | 39 39 s 2H | 38 37 s 2H | 22 21 s 3H | 14 14 dd 7H J 46 108 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(N)=O)c(C)n1-c1ccccc1C(F)(F)F | ir: 2 1 3 1 1 2 3 2 5 12 9 7 4 5 13 14 9 3 3 3 11 13 27 4 1 2 2 1 1 2 3 3 2 3 2 1 1 2 1 3 4 13 18 14 17 25 7 0 2 2 1 1 1 2 1 0 1 2 1 0 1 3 3 1 2 5 3 3 3 4 2 2 2 8 4 4 4 4 6 1 1 2 5 1 1 2 1 1 2 1 0 1 2 2 4 2 7 11 34 16 11 2 2 2 4 15 6 2 2 4 2 1 2 2 0 6 8 5 2 5 5 2 1 4 3 1 1 3 3 1 1 7 4 1 1 2 2 3 4 3 3 0 1 3 3 2 0 5 100 19 3 3 2 0 1 4 3 22 54 10 2 4 2 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 1 1 1 1 2 1 2 2 4 3 1 6 5 10 38 20 18 3 3 1 2 2 1 1 2 1 1 1 1 1 1 9 11 2 1 2 1 1 1 1 1 1 1 1 16 31 13 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 m 4H | 75 74 m 1H | 69 69 s 2H | 59 58 s 1H | 24 24 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. |
COc1cc(Br)cnc1NS(=O)(=O)c1cnc(Cl)c(Br)c1 | ir: 1 3 1 1 1 1 1 3 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 1 1 1 1 2 1 1 1 1 2 1 1 2 2 5 2 3 5 1 4 1 1 1 1 1 1 1 2 10 2 2 2 1 1 1 1 1 1 1 1 1 1 6 1 1 1 4 6 6 3 1 1 2 2 1 1 5 4 9 1 1 1 1 21 1 0 1 1 1 1 1 5 3 1 2 4 14 3 3 2 1 1 2 4 1 21 2 2 13 2 1 0 1 1 1 0 2 12 5 1 1 0 1 2 4 1 1 1 1 1 1 4 1 1 1 1 8 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 2 7 100 3 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 94 94 s 1H | 88 88 d 1H J 18 | 85 85 d 1H J 18 | 79 79 d 1H J 16 | 77 77 d 1H J 18 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1 | ir: 3 3 3 3 4 2 0 2 2 1 1 2 2 2 1 4 3 1 0 1 1 0 1 3 12 3 1 2 4 6 9 6 12 6 7 4 4 4 10 15 49 23 10 5 5 4 5 16 32 46 19 6 3 2 2 3 2 0 4 2 1 0 1 3 1 0 2 4 7 3 3 4 8 13 3 28 4 20 5 3 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 4 1 3 69 8 1 1 1 1 0 1 2 1 0 1 2 1 0 3 3 4 7 4 4 1 1 1 2 3 0 1 2 2 2 2 3 1 2 2 10 3 19 1 6 3 4 13 17 27 18 14 25 68 17 4 3 3 25 4 4 3 7 18 2 3 4 12 1 5 34 3 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 2 1 2 4 3 13 15 61 29 6 9 6 4 2 4 3 2 2 3 2 1 1 2 1 2 1 2 2 3 6 8 100 66 17 24 20 7 3 3 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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: 100 99 s 1H | 80 80 dt 2H J 11 80 | 76 76 m 2H | 75 75 m 1H | 75 74 m 3H | 74 73 m 2H | 64 64 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC(C)NC(N)=N1 | ir: 4 4 6 4 5 5 7 6 7 9 6 10 14 6 6 8 6 9 8 5 0 2 3 1 3 6 7 4 11 7 3 2 5 3 5 3 8 5 6 5 6 12 15 12 30 29 23 3 21 6 3 3 4 7 10 2 7 4 7 1 4 8 9 9 6 5 5 3 3 6 3 5 7 3 10 15 6 4 3 3 15 3 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 2 1 1 2 12 5 2 4 3 2 1 3 3 1 1 2 3 3 3 2 1 1 2 3 1 3 5 5 3 3 7 5 7 14 14 9 5 5 7 35 76 90 16 7 4 3 2 3 100 82 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 3 1 1 1 2 1 1 2 2 1 2 3 2 2 2 3 2 2 1 13 12 44 11 12 10 11 17 34 26 9 8 41 48 7 6 4 3 2 2 1 2 3 2 1 3 2 1 0 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 53 53 d 1H J 66 | 44 43 s 2H | 38 37 qq 1H J 50 63 | 34 33 ddt 1H J 70 79 149 | 17 16 ddd 1H J 62 79 126 | 15 14 ddd 1H J 62 78 125 | 12 11 d 3H J 49 | 11 10 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H](CC1CC1)c1nccs1)c1ccc(C2CC2)c(OCC2CC2)n1 | ir: 14 15 9 5 9 4 4 4 4 2 3 3 4 4 6 6 4 3 3 3 2 3 3 3 3 2 2 16 6 10 6 4 5 4 14 9 27 52 9 43 29 46 31 26 8 6 4 6 10 17 14 24 10 3 5 14 14 0 13 6 4 5 3 2 4 6 7 7 7 8 4 7 5 7 14 3 3 3 4 5 11 11 7 13 24 16 40 52 17 47 29 18 17 6 13 12 4 12 43 15 17 13 6 11 34 6 4 5 5 6 23 37 8 9 1 4 6 6 2 8 35 25 13 8 4 13 8 4 4 18 12 3 3 5 3 3 12 6 9 5 8 11 24 15 19 18 31 28 19 19 55 23 15 11 6 3 4 3 4 5 4 2 3 4 2 2 2 2 2 3 1 2 1 2 2 1 2 2 2 1 4 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 2 2 1 1 2 2 1 2 1 1 2 2 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 2 2 2 1 1 2 2 1 1 1 2 1 2 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 2 2 2 3 1 2 2 3 4 4 5 10 3 6 11 23 38 59 43 31 3 84 100 50 28 80 16 21 8 5 3 6 3 3 4 4 6 4 3 6 3 4 4 6 7 12 21 27 9 4 2 2 3 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 d 1H J 90 | 78 78 d 1H J 48 | 77 76 d 1H J 84 | 76 76 d 1H J 86 | 72 71 d 1H J 46 | 51 50 dt 1H J 57 92 | 42 41 d 2H J 55 | 30 29 pd 1H J 7 63 | 23 22 ddd 1H J 56 76 148 | 20 19 ddd 1H J 55 75 148 | 15 13 m 2H | 9 8 m 2H | 7 7 m 2H | 6 5 m 4H | 5 4 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1=C(O)c2cc(Cl)ccc2S(=O)(=O)N1C | ir: 5 6 26 10 8 7 16 6 6 4 7 12 6 7 6 10 11 9 14 10 18 28 32 29 13 9 6 5 5 7 5 4 4 5 5 9 9 5 4 4 4 5 6 5 15 10 5 6 7 6 5 4 4 5 7 6 5 4 11 6 5 5 6 5 6 30 11 8 6 5 5 5 5 5 10 5 5 7 5 5 6 8 7 6 6 8 6 8 5 5 5 12 11 7 11 30 17 20 6 5 4 5 12 11 100 24 0 5 8 6 64 6 7 5 4 5 6 8 3 6 10 5 4 4 5 4 4 4 5 4 4 4 5 4 5 5 5 4 4 6 6 4 4 5 4 4 4 4 5 8 6 6 5 16 5 5 4 36 6 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 10 6 9 35 12 10 6 9 42 32 30 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 79 79 d 1H J 98 | 79 79 d 1H J 25 | 76 76 dd 1H J 24 97 | 38 38 s 3H | 33 33 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CC(O)CN=[N+]=[N-])cc1 | ir: 4 1 1 1 1 2 1 3 4 1 2 1 2 4 2 2 2 2 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 0 1 0 0 1 2 1 0 1 1 0 1 1 2 11 28 6 1 2 1 2 4 3 7 1 1 1 1 1 6 4 10 4 2 3 3 1 2 1 1 1 0 1 0 1 2 2 8 33 25 5 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 0 1 0 1 1 1 0 0 1 0 1 1 2 1 2 0 1 1 2 2 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 1 3 24 3 2 2 3 1 1 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 1 1 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 0 1 1 0 1 2 4 2 9 23 3 3 2 1 1 1 4 100 18 4 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 dt 2H J 9 86 | 68 68 m 2H | 40 39 tq 1H J 53 68 | 38 38 s 2H | 36 35 dd 1H J 51 108 | 34 33 dd 1H J 51 108 | 31 30 ddt 1H J 9 68 137 | 29 28 ddt 1H J 8 66 136 | 25 24 d 1H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(Nc2nc(N)nc(OCc3ccccc3F)n2)cc1 | ir: 1 1 2 2 2 3 2 3 1 1 1 1 2 0 2 3 8 3 5 4 0 3 4 1 2 1 1 1 0 1 1 1 0 1 1 0 0 1 0 1 1 3 4 2 1 0 1 0 1 1 1 0 1 2 2 2 2 2 6 16 48 4 2 4 3 1 1 1 1 1 3 1 1 3 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 0 0 0 1 0 0 0 2 1 1 0 1 1 2 4 2 1 0 0 1 2 1 1 2 1 1 1 1 2 0 1 1 1 0 0 0 1 0 0 1 0 1 1 1 1 0 1 1 1 2 1 2 1 5 3 3 5 15 34 10 4 2 5 16 10 3 3 0 1 1 1 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 2 13 5 2 1 0 1 0 0 0 1 0 0 0 0 1 1 1 1 5 4 2 2 1 1 1 10 23 4 2 0 4 100 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: 86 85 s 1H | 75 74 dddt 1H J 9 17 36 87 | 73 72 dddd 1H J 18 40 79 88 | 72 71 m 6H | 71 71 m 1H | 65 65 s 2H | 53 53 dd 2H J 8 36 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc2oc(COCc3ccccc3)cc2c1 | ir: 2 2 2 8 1 5 4 2 2 4 3 2 2 3 13 8 5 2 3 2 2 34 59 10 3 2 2 2 2 5 7 4 4 4 8 7 2 2 3 16 6 6 9 8 5 3 2 2 2 3 1 1 2 4 19 15 2 1 1 2 1 2 1 4 3 1 2 3 6 7 2 1 2 2 3 27 6 5 10 41 7 4 2 1 2 2 1 5 5 3 2 2 2 3 2 3 5 2 6 2 2 4 43 7 1 2 1 1 1 1 1 1 1 1 5 13 2 5 2 2 4 3 4 3 17 3 5 1 2 1 1 1 1 2 2 5 2 1 1 1 2 7 10 6 36 5 4 2 3 3 3 3 3 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 1 2 1 2 2 2 2 3 6 10 11 28 37 13 3 5 2 1 3 5 100 71 2 0 2 2 2 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 1 1 1 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; 1HNMR: 82 82 t 1H J 18 | 79 78 dd 1H J 16 85 | 78 77 d 1H J 86 | 74 73 m 5H | 69 68 dt 1H J 8 21 | 47 46 d 2H J 10 | 45 45 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCCc1ccc(OC)c(OC2CCCC2)c1 | ir: 4 10 10 5 1 2 3 2 2 3 2 2 1 1 2 1 2 3 4 4 2 3 2 2 5 5 5 3 2 2 2 0 1 2 2 2 4 4 3 1 6 6 6 4 2 5 5 3 1 3 1 0 4 8 21 5 3 2 3 3 6 5 13 13 5 5 6 11 6 4 4 2 2 3 8 9 2 2 2 0 1 1 1 1 2 2 2 11 7 12 5 1 10 3 3 2 4 5 2 5 8 13 3 1 2 3 2 5 13 9 6 6 6 10 6 5 5 7 8 10 6 14 1 11 13 11 7 7 6 8 9 3 3 2 1 3 2 3 2 1 4 3 8 27 30 3 4 2 3 4 9 3 2 5 9 1 2 1 1 1 1 1 2 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 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 3 1 4 8 6 5 3 3 4 4 2 9 7 2 28 15 57 100 23 4 5 2 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 68 68 d 1H J 84 | 67 67 ddt 1H J 9 17 84 | 67 66 dt 1H J 8 17 | 48 48 p 1H J 37 | 39 38 s 3H | 37 36 s 3H | 26 25 tt 2H J 9 78 | 24 23 m 2H | 20 19 m 1H | 19 19 m 2H | 19 18 m 2H | 17 16 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](N)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1 | ir: 3 1 2 2 3 11 12 5 3 3 2 3 3 4 3 3 3 2 1 2 1 3 2 2 7 2 1 4 3 3 3 3 2 0 1 1 2 2 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 13 4 5 7 4 3 4 6 3 2 16 5 6 4 38 18 8 12 19 4 10 12 7 5 12 16 12 6 4 4 41 24 11 9 3 3 2 2 2 2 5 7 9 3 10 3 3 7 3 4 4 3 9 4 2 2 1 3 3 2 3 3 3 4 6 7 7 10 9 8 17 25 10 8 9 9 18 4 6 7 14 12 6 2 3 2 2 2 2 1 0 1 2 1 76 6 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 3 2 1 2 2 3 3 5 2 3 4 5 2 3 11 8 7 9 1 2 2 1 1 1 2 1 1 2 2 4 4 9 14 18 10 14 6 9 7 7 100 18 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 39 37 m 2H | 36 35 d 2H J 59 | 35 34 m 2H | 34 33 dddd 1H J 17 54 73 126 | 33 32 dd 1H J 107 142 | 31 29 ddtdd 1H J 15 57 72 87 144 | 28 27 m 1H | 26 25 m 1H | 24 23 t 3H J 15 | 21 20 dddd 1H J 20 55 75 134 | 19 17 m 4H | 16 15 ddd 1H J 57 64 118 | 15 13 m 2H | 12 11 m 12H | 11 10 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1c(F)cc2ncccc2c1F)NNc1ccc(Cl)nn1 | ir: 3 3 3 3 3 5 7 5 1 4 4 4 3 5 8 12 8 4 5 5 5 7 4 4 2 4 3 4 6 4 12 5 3 3 5 6 5 13 9 14 29 7 11 3 3 3 4 3 4 11 12 11 30 25 6 2 4 5 3 0 2 3 5 5 4 4 1 1 5 10 3 2 2 3 1 1 2 2 1 2 3 5 4 2 2 3 1 6 4 3 1 3 8 7 1 1 3 4 11 3 4 2 2 2 3 5 1 1 3 2 0 1 3 2 0 2 3 2 1 3 3 2 1 2 5 4 2 10 6 5 2 3 3 4 5 6 75 19 1 4 8 6 3 30 100 21 14 20 14 29 4 5 4 9 8 5 10 24 17 10 3 1 1 2 3 9 2 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 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 3 3 2 1 1 2 5 8 3 5 10 61 32 11 5 4 3 4 2 1 2 5 2 2 3 3 3 1 4 5 4 6 11 9 53 17 19 36 7 6 6 9 3 2 3 3 2 2 3 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 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: 88 88 dd 1H J 21 41 | 87 87 d 1H J 64 | 83 83 ddd 1H J 20 40 87 | 77 76 d 1H J 75 | 75 74 dd 1H J 42 87 | 73 72 m 2H | 37 37 t 2H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)Cc1coc2cc(O)ccc12 | ir: 4 4 5 5 4 4 3 6 5 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 4 4 4 3 3 4 4 4 4 4 3 4 4 4 4 4 4 4 4 3 3 4 4 3 4 5 5 4 5 7 26 30 12 9 5 10 10 4 5 5 4 4 25 27 16 5 4 3 4 4 3 3 4 5 7 100 7 0 40 2 6 4 4 4 3 31 5 4 4 9 6 3 4 4 3 3 4 4 4 4 4 4 9 17 10 5 3 4 4 4 2 4 3 4 5 7 9 9 9 6 3 4 5 5 5 13 10 6 9 4 4 3 3 3 4 3 3 4 4 10 5 3 4 3 3 4 25 9 12 11 11 9 5 4 4 3 3 5 8 4 4 3 3 4 3 3 3 4 3 3 3 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 4 4 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 5 5 4 4 4 5 4 4 5 4 4 4 5 4 4 5 6 7 7 8 8 10 37 20 12 17 16 6 5 32 37 13 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 3 4 3 4 4 4 3 3 3 4 4 4 4 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 86 86 s 1H | 78 77 d 1H J 88 | 75 75 m 1H | 68 67 d 1H J 21 | 67 67 dd 1H J 22 88 | 27 26 d 2H J 8 | 9 9 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccccc1OCCCOS(=O)(=O)c1ccccc1 | ir: 11 9 10 14 2 4 6 3 3 9 17 81 42 15 5 5 3 2 2 1 1 1 1 3 1 3 1 3 7 4 4 10 7 11 16 3 7 12 20 24 67 14 18 100 32 16 5 5 6 3 2 1 3 21 2 2 1 1 2 2 5 4 3 7 6 40 8 7 12 21 21 12 7 9 3 4 4 4 13 2 2 2 2 4 25 35 23 4 3 2 2 1 3 12 3 2 2 14 7 2 2 2 2 1 2 2 7 3 1 2 3 2 2 2 2 1 3 3 4 6 18 10 5 4 3 3 2 3 4 6 2 3 3 0 9 77 13 13 54 5 4 4 40 29 2 31 8 13 25 16 5 10 19 5 2 2 7 2 2 1 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 1 1 1 5 2 1 2 2 2 2 2 1 4 4 2 5 6 15 11 30 87 21 12 7 3 5 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 5 32 30 8 4 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 s 1H | 84 83 m 1H | 79 79 m 2H | 78 77 m 1H | 77 76 m 2H | 71 70 m 2H | 70 69 m 1H | 42 41 td 4H J 30 67 | 23 22 m 2H | 22 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | ir: 15 4 10 32 11 6 2 5 6 6 17 5 5 5 2 10 3 13 7 6 12 29 8 16 4 4 5 3 5 4 14 9 2 3 3 12 5 8 11 23 11 14 22 7 2 7 6 3 3 4 20 7 2 3 2 0 2 3 4 1 9 4 14 8 5 6 32 5 7 4 2 3 2 3 2 7 3 3 7 8 5 3 1 1 2 3 4 2 2 2 2 5 3 2 2 4 3 6 3 11 14 5 3 6 11 14 5 7 10 15 8 19 9 7 12 7 20 14 5 15 15 19 19 12 17 6 16 16 11 8 23 32 23 12 10 9 6 3 3 3 3 5 3 8 50 10 9 37 18 7 6 7 18 71 1 4 3 0 2 6 41 3 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 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 2 1 1 2 2 1 1 2 2 2 2 3 6 14 2 5 4 5 11 12 4 4 7 5 16 13 100 15 44 6 6 3 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 53 53 td 1H J 17 54 | 28 27 ddd 1H J 60 86 148 | 27 26 ddd 1H J 62 88 147 | 25 24 ddd 1H J 66 86 150 | 21 20 m 3H | 19 18 m 5H | 18 17 m 1H | 17 17 m 1H | 16 14 m 4H | 16 15 s 8H | 12 11 dddd 1H J 25 41 67 93 | 11 11 s 2H | 9 9 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1ncc2c(=O)n3c(nc21)CNCCC3 | ir: 2 3 5 3 3 3 1 2 1 1 4 5 5 4 2 2 5 2 4 3 3 1 1 2 2 3 2 2 1 1 1 1 1 1 2 1 2 3 5 4 11 22 15 6 11 41 21 26 26 9 14 21 18 21 5 2 2 1 1 1 1 2 2 5 3 1 1 2 4 3 3 4 3 3 4 6 3 4 2 2 1 1 1 1 1 1 3 3 1 2 2 3 3 3 8 7 5 2 2 2 1 1 2 2 1 2 3 2 3 4 14 12 9 13 8 15 18 10 15 10 9 6 7 7 13 10 17 8 3 5 8 10 4 4 11 9 1 2 2 1 1 2 8 30 5 2 2 4 8 2 1 2 2 2 3 10 9 4 4 100 17 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 2 2 4 3 4 3 16 8 8 3 2 2 1 1 1 1 1 2 2 2 1 2 1 2 4 2 4 5 7 20 65 25 7 2 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 s 1H | 49 48 hept 1H J 40 | 41 40 t 2H J 59 | 39 38 d 2H J 48 | 32 31 p 1H J 51 | 29 29 td 2H J 52 62 | 20 19 p 2H J 60 | 15 15 d 6H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(-c2ccc(Br)cc2)nc2ccccc21 | ir: 2 1 0 3 2 1 0 1 3 2 4 7 2 1 0 2 3 1 1 3 41 10 6 3 1 2 2 1 1 1 2 3 2 1 1 11 2 1 2 4 2 2 62 8 6 0 3 4 2 1 1 5 6 8 20 17 26 3 4 3 2 1 1 2 1 1 1 3 2 10 6 4 2 3 3 2 2 1 1 1 2 2 2 2 1 3 3 3 1 1 5 5 1 1 2 1 1 4 2 2 1 1 1 1 0 1 2 1 1 1 2 5 1 1 3 1 1 2 4 4 3 3 3 3 2 5 6 10 1 2 2 6 33 14 5 2 20 18 23 6 3 2 5 5 5 9 16 9 5 6 15 4 1 5 2 2 1 2 1 1 2 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 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 1 1 1 0 1 2 2 0 1 2 1 1 1 2 1 0 1 3 2 1 2 5 2 0 4 7 9 18 72 100 38 18 8 2 4 4 2 2 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 78 78 m 2H | 78 77 m 3H | 75 75 m 1H | 74 73 pd 2H J 16 71 | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CNCC1c1ccc(C(C)(C)C)cc1 | ir: 0 0 0 0 0 0 1 0 1 0 0 0 1 2 1 2 0 3 20 5 2 1 2 1 1 0 0 1 1 1 1 1 1 2 1 1 1 3 3 1 1 2 2 2 1 4 6 1 2 2 2 1 6 8 9 8 5 2 4 16 11 7 9 2 4 9 9 9 5 1 6 2 1 1 1 1 1 1 0 0 0 1 1 0 0 0 0 1 0 1 1 1 1 2 3 2 1 1 1 3 4 3 13 4 7 4 2 7 11 10 11 16 2 21 5 4 4 2 3 9 5 8 7 4 2 1 1 1 2 1 2 3 2 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 2 6 17 4 3 3 4 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 3 2 3 4 7 10 1 10 43 11 2 1 1 0 1 1 0 1 1 0 1 1 1 2 3 6 7 100 16 9 5 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 m 2H | 71 70 m 2H | 32 31 ddd 1H J 30 38 125 | 30 30 m 1H | 30 29 m 3H | 28 28 ddd 1H J 25 36 120 | 22 22 dtt 1H J 29 55 63 | 14 13 s 8H | 9 9 dd 3H J 15 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)c1cc(CCc2ccc(CO)c(CO)c2)cs1 | ir: 6 3 3 3 4 3 3 7 12 15 6 15 6 7 10 4 11 5 1 4 6 5 8 3 2 2 2 3 1 1 1 1 1 1 1 2 1 1 7 10 5 2 2 1 1 1 2 1 2 2 1 2 4 5 6 14 5 6 4 2 2 1 4 2 1 2 2 1 4 7 2 1 2 3 2 1 1 2 1 3 1 3 17 13 5 7 13 2 5 7 11 31 44 33 68 18 7 1 8 6 0 0 2 1 0 2 2 1 0 5 2 4 2 1 2 1 2 4 5 4 1 2 7 5 7 9 3 2 2 4 2 2 2 1 1 1 0 1 0 1 1 2 12 10 4 33 5 1 0 6 9 0 1 3 2 1 0 1 1 0 0 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 0 0 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 3 5 5 6 20 17 11 9 11 40 56 100 47 24 26 2 2 2 2 1 1 1 2 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 dd 1H J 8 17 | 71 71 m 2H | 71 70 dt 1H J 9 17 | 69 69 ddt 1H J 8 19 79 | 47 47 ddd 4H J 9 16 59 | 38 38 t 1H J 59 | 30 28 m 7H | 13 12 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(OC)c1cccc(C(C)(C)O)c1 | ir: 18 11 3 19 14 5 5 13 15 7 6 9 12 5 0 6 10 5 5 9 9 4 5 8 8 3 4 13 11 4 4 15 31 35 9 16 7 1 3 9 6 1 3 9 7 5 37 74 78 6 6 12 6 2 5 15 62 29 13 16 15 19 11 12 10 1 7 34 27 35 18 18 10 7 40 36 30 45 28 54 34 24 36 65 73 54 48 22 9 12 24 47 3 9 17 16 11 8 16 15 7 11 20 11 1 3 9 6 0 6 11 11 4 25 52 7 19 30 18 28 15 26 10 10 4 10 27 32 18 34 23 45 8 8 13 2 1 6 8 2 17 45 22 6 4 6 6 3 2 6 5 2 5 9 5 8 9 9 4 1 3 8 6 1 4 7 4 0 3 8 4 0 4 7 4 0 4 7 3 1 4 7 3 0 4 6 3 1 5 6 2 1 5 6 2 1 5 6 2 2 6 5 2 2 6 5 1 2 6 5 1 3 6 5 1 3 7 4 0 3 7 4 0 3 7 4 0 4 7 4 0 4 7 3 0 4 7 3 0 4 7 3 1 5 6 3 1 5 6 2 1 5 6 2 2 5 5 2 2 5 5 2 2 6 5 2 3 7 6 3 7 7 6 2 4 7 5 2 4 6 7 4 26 39 38 17 39 100 53 14 10 13 6 3 43 51 30 3 6 7 3 1 5 6 3 1 5 6 2 2 6 6 2 2 6 6 2 2 6 5 2 2 6 5 2 3 6 5 1 3 6 4 1 3 6 4 1 3 7 4 0 3 7 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1; 1HNMR: 75 74 ddt 1H J 8 15 22 | 74 74 m 1H | 74 73 m 2H | 52 52 dtt 1H J 9 18 24 | 39 39 s 1H | 33 33 d 7H J 14 | 15 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C(=O)Nc1ccc(OC2CCN(CCF)CC2)cc1F | ir: 8 2 5 4 2 3 2 2 2 1 1 2 1 2 6 5 2 5 6 7 6 2 2 1 2 3 2 3 3 2 2 1 2 11 5 12 15 5 10 27 21 18 10 9 4 1 1 3 2 3 2 7 2 1 15 14 8 6 4 4 31 12 21 6 7 18 36 13 7 3 3 2 5 3 9 3 2 3 3 30 23 2 7 4 2 2 11 6 2 2 3 4 6 4 1 3 4 2 7 8 10 28 10 3 2 2 2 2 2 3 7 2 1 1 1 1 2 2 4 7 4 6 4 5 3 2 4 9 2 10 9 6 4 2 1 7 12 5 1 2 1 1 1 1 2 3 33 32 18 23 12 9 7 17 25 6 3 1 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 2 2 4 2 1 1 2 2 1 1 7 5 16 8 8 31 26 17 2 2 1 1 1 0 1 1 0 0 1 1 0 1 1 2 1 2 4 9 12 61 100 22 4 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 91 d 1H J 29 | 79 79 dd 1H J 48 95 | 68 67 ddd 2H J 21 118 136 | 46 46 t 1H J 45 | 45 45 t 1H J 45 | 44 44 p 1H J 46 | 29 29 ddd 2H J 57 84 121 | 28 27 m 4H | 21 20 dddd 2H J 45 56 84 129 | 19 18 dddd 2H J 44 57 84 128 | 12 12 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CC1CCNCC1 | ir: 1 7 6 2 1 2 21 4 3 13 6 3 3 28 100 4 1 2 8 8 3 3 23 18 5 4 11 36 8 8 4 11 3 3 12 10 5 5 4 8 7 5 3 2 2 3 4 1 5 6 6 2 10 8 17 17 13 14 7 8 11 12 5 8 4 48 5 18 4 5 7 0 2 3 2 2 4 3 2 1 5 3 1 34 15 93 15 13 78 45 7 8 6 4 7 9 3 5 2 4 4 3 4 2 4 6 4 6 7 79 9 25 40 8 2 46 21 12 7 13 10 5 4 3 6 8 2 19 25 19 14 10 3 2 3 5 3 5 2 6 2 46 1 2 2 1 1 2 12 2 3 6 5 7 20 4 2 0 1 2 3 1 8 4 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 3 2 2 2 4 2 1 2 6 6 5 19 17 18 86 31 8 24 9 4 3 2 2 1 2 2 7 2 3 2 3 7 9 30 52 17 8 3 9 4 14 10 2 8 3 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2; 1HNMR: 92 92 d 1H J 71 | 81 81 d 1H J 95 | 80 79 dd 1H J 50 81 | 78 78 dd 1H J 7 22 | 76 76 dd 1H J 22 95 | 74 74 d 1H J 71 | 72 71 dd 1H J 21 121 | 71 70 ddd 1H J 21 81 104 | 50 49 p 1H J 39 | 43 42 qd 1H J 7 68 | 34 34 d 2H J 55 | 29 28 dddd 2H J 26 40 53 134 | 27 27 dddd 2H J 26 40 53 134 | 20 19 m 1H | 18 17 dddd 2H J 26 52 60 132 | 15 15 m 2H | 15 14 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nn2c(Br)cccc2c1N(CC1CC1)C(=O)OC(C)(C)C | ir: 14 21 19 21 18 18 17 15 14 30 26 41 29 29 42 32 27 17 16 16 15 14 13 14 14 13 13 15 21 16 13 14 15 28 14 17 16 13 20 16 22 29 19 16 15 13 13 14 13 17 15 19 19 22 36 100 22 14 14 14 16 17 15 16 13 13 15 16 23 18 17 21 14 12 13 19 22 17 14 13 13 13 15 14 13 15 13 16 13 15 18 14 13 14 15 17 14 17 15 15 14 14 15 14 14 13 18 13 13 13 13 13 13 13 12 13 16 19 32 30 38 25 52 34 24 25 22 36 22 21 15 20 17 24 55 27 21 22 24 24 22 31 7 26 25 0 37 80 0 30 32 11 12 21 83 8 17 20 15 7 12 18 14 8 12 17 13 9 18 17 13 9 13 16 12 9 13 15 12 10 13 15 12 10 13 14 12 11 13 14 12 11 13 14 12 11 13 14 11 11 14 13 11 12 14 13 11 12 14 13 11 12 14 13 11 12 14 13 11 12 14 13 11 12 14 13 11 12 14 12 11 13 14 12 11 13 14 12 11 13 14 12 11 13 14 12 11 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 14 13 12 14 16 14 12 13 15 14 11 13 15 16 29 23 26 53 20 18 29 24 32 81 25 17 16 13 14 13 13 13 13 13 13 14 13 12 13 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 12 11 12 13 12 11 12 13 12 12 12 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 12 12 12 13 12 12; 1HNMR: 80 80 dd 1H J 14 94 | 76 76 dd 1H J 73 95 | 75 74 dd 1H J 13 73 | 42 42 d 2H J 46 | 40 40 s 3H | 14 14 s 8H | 14 13 m 1H | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1nc2ccccc2o1)C(Cc1ccc(F)cc1)c1ccncc1 | ir: 0 1 0 1 2 1 2 1 2 2 2 3 3 2 3 3 6 8 3 2 2 2 1 1 2 1 1 1 2 8 7 5 2 1 1 2 3 3 5 1 1 2 4 24 37 14 14 12 11 8 7 10 2 3 8 51 10 4 3 1 1 1 1 1 7 1 1 1 2 21 3 4 1 4 6 6 3 2 1 1 1 1 2 2 1 2 3 0 2 6 4 1 2 1 2 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 3 15 3 2 1 1 1 2 1 1 1 2 3 2 5 6 4 1 3 1 3 4 4 4 2 1 1 2 3 3 1 1 1 6 3 57 28 49 17 4 9 7 21 32 12 6 2 1 1 4 35 3 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 2 1 2 1 4 2 2 2 5 3 11 100 31 12 3 2 2 2 1 1 1 1 1 0 1 1 1 1 1 1 3 2 5 6 27 19 8 11 4 14 2 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 86 86 m 2H | 77 77 dd 1H J 16 88 | 76 76 dd 1H J 15 75 | 75 74 m 2H | 74 74 m 2H | 73 73 ddt 2H J 9 35 79 | 71 70 m 2H | 42 41 m 1H | 32 32 ddt 1H J 9 73 148 | 30 29 ddt 1H J 9 73 146 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1csc(-c2ccc(Cl)cc2)n1 | ir: 3 3 3 1 10 10 5 23 2 2 3 1 1 1 4 3 5 2 1 2 1 1 2 0 1 1 1 4 2 1 1 7 9 2 2 2 2 4 6 2 1 4 1 3 2 2 4 6 4 7 19 18 6 6 54 65 51 10 7 5 5 5 6 22 2 1 2 4 16 1 19 6 8 10 10 7 6 1 3 3 4 2 3 2 2 8 18 26 8 4 2 3 1 34 3 3 7 7 8 6 5 1 1 1 0 1 3 2 2 2 2 3 2 11 2 2 3 5 6 5 6 5 9 10 15 2 3 4 5 3 2 1 1 1 1 1 1 3 4 2 2 36 16 5 6 9 8 55 5 9 2 4 18 0 1 1 0 1 1 1 1 1 1 0 1 1 1 100 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 3 2 2 1 1 1 1 2 1 1 1 1 2 1 7 17 10 43 58 50 28 18 5 8 7 4 3 2 2 1 1 1 1 0 0 0 1 1 0 0 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 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: 80 79 dd 3H J 11 71 | 76 75 m 2H | 44 44 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(=O)COCCN1CCCCC1 | ir: 3 5 4 6 5 8 6 4 2 4 8 7 9 4 7 7 11 14 5 14 4 7 2 3 2 2 3 2 2 5 10 4 1 5 2 1 3 2 5 7 3 2 1 3 5 16 4 3 2 4 16 12 21 16 14 10 4 6 5 4 3 2 2 4 5 1 10 100 59 26 11 8 14 7 27 28 10 3 4 13 18 13 5 3 5 10 7 80 33 9 6 9 10 9 11 6 5 9 7 14 11 13 8 4 2 4 4 3 3 9 13 22 33 18 11 12 9 14 16 12 16 34 45 24 14 9 19 23 25 36 31 5 7 5 4 15 9 2 3 4 5 5 35 45 89 62 11 10 5 2 2 3 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 2 1 1 1 2 1 2 3 5 3 3 7 18 28 14 6 4 4 6 2 11 49 39 31 7 4 3 3 2 1 2 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 42 41 q 2H J 66 | 41 41 s 2H | 37 36 t 2H J 60 | 35 34 s 2H | 27 27 t 2H J 60 | 26 26 m 4H | 16 15 m 4H | 15 14 m 2H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC(=O)c1ncc2cc(S(=O)(=O)C3CCCCC3)ccc2c1O | ir: 3 2 7 6 13 7 14 14 17 25 50 42 47 32 18 17 9 4 11 14 18 37 7 6 3 3 1 2 4 1 5 21 7 1 2 3 3 0 1 4 4 2 3 3 3 0 2 3 2 0 2 4 2 1 3 8 10 2 6 4 2 4 3 4 2 21 16 5 7 5 4 4 4 1 4 4 1 1 3 3 1 1 5 7 10 40 4 3 10 7 3 6 6 15 31 14 31 38 19 9 18 8 4 4 4 20 29 28 12 7 7 10 5 7 10 9 6 5 4 6 4 5 12 14 6 5 4 2 2 2 3 2 1 2 2 1 1 2 2 4 2 2 2 1 1 2 2 4 11 19 9 6 5 3 2 1 2 2 1 0 1 2 1 0 1 2 2 1 3 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 0 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 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 2 3 2 3 3 4 4 2 4 6 3 7 6 19 12 5 11 12 12 6 4 4 59 100 61 9 2 1 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 1 1 3 2 1 2 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 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 89 89 d 1H J 18 | 83 83 t 1H J 19 | 83 82 d 1H J 90 | 79 79 dd 1H J 21 91 | 44 43 t 2H J 64 | 31 30 p 1H J 77 | 21 20 dddd 2H J 62 77 88 139 | 18 16 m 7H | 16 14 m 4H | 14 13 h 2H J 70 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CN1C(=O)c2cccc(F)c2C1=O | ir: 0 6 12 9 1 13 13 13 6 11 9 5 1 6 10 3 9 16 9 3 3 14 7 3 2 7 8 2 2 8 7 2 4 7 7 3 4 24 17 100 96 83 64 37 67 41 42 5 100 45 50 10 11 13 8 1 7 13 6 10 14 21 11 1 11 11 6 1 8 13 4 1 6 10 11 5 14 20 6 1 9 8 3 4 8 8 2 2 7 8 2 4 8 7 3 5 11 7 2 4 11 6 0 6 15 11 7 10 23 19 10 13 12 12 5 7 15 10 14 32 45 61 23 11 11 13 15 51 60 37 10 9 11 7 3 17 34 12 1 77 18 69 1 8 8 3 16 13 8 4 4 8 11 73 52 19 11 24 63 19 6 2 5 9 5 1 5 9 5 0 5 9 5 0 5 9 4 1 5 8 4 1 6 8 4 1 6 8 3 1 6 8 3 2 6 7 3 2 7 7 2 3 7 6 2 3 7 6 2 3 8 6 1 3 8 6 1 4 8 5 1 4 9 5 0 4 9 5 0 5 9 4 0 5 8 4 1 5 8 4 1 6 8 4 2 6 7 3 2 6 7 3 2 6 7 3 3 7 7 3 3 7 7 2 3 7 6 2 4 9 8 3 4 9 10 4 5 10 12 16 14 12 8 10 17 46 38 46 77 29 10 12 9 10 5 2 6 9 5 2 6 8 4 2 6 7 3 2 6 7 3 3 6 6 3 3 7 6 2 3 7 6 2 3 7 6 2 4 7 5 2 4 7 5 1 4 8 5 1 4 8 5 1 5 8 4 1 5 8 4 2 5 7 4 2 5 7 4 2 6 7 3 2 6 7 3 3 6 6 3 3 6 6 3 3 6 6 3 3 7 6 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 1 5 8; 1HNMR: 78 78 dd 1H J 8 68 | 77 76 ddd 1H J 51 68 79 | 74 74 m 1H | 39 38 d 2H J 49 | 22 20 dtt 1H J 49 65 130 | 8 7 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CC(=O)c2cc(N)ccc21 | ir: 30 37 10 15 6 4 8 4 3 3 3 5 3 3 3 2 2 2 2 2 3 4 7 9 9 2 2 2 4 3 1 2 2 2 2 4 3 2 2 2 2 1 2 2 1 2 2 2 2 3 2 2 2 3 22 8 3 1 2 2 2 7 2 5 3 1 1 2 3 3 2 1 2 2 2 3 6 2 2 3 27 5 1 1 3 5 2 1 2 2 2 1 5 21 7 3 8 2 2 2 1 2 1 3 16 2 19 2 1 2 4 4 7 3 2 2 3 3 3 4 5 3 4 2 2 2 2 2 3 2 3 3 1 1 1 1 3 5 5 2 2 2 2 6 37 11 4 7 2 4 4 5 2 10 12 8 76 6 1 3 2 0 6 13 2 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 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 2 2 1 1 2 2 4 2 2 2 3 5 9 2 8 9 4 3 9 10 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 9 26 2 2 2 1 1 2 2 0 0 8 100 30 8 2 1 3 2 0 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 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; 1HNMR: 75 75 dd 1H J 8 86 | 70 69 d 1H J 21 | 67 67 dd 1H J 21 85 | 47 47 s 2H | 42 41 m 3H | 33 32 dd 1H J 70 159 | 30 29 dd 1H J 70 159 | 12 11 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(c2ccccc2NS(=O)(=O)c2ccccc2F)Nc2ccc(C(F)(F)F)cc21 | ir: 5 6 8 8 8 99 6 7 17 13 6 13 18 7 8 9 5 5 4 5 4 8 19 5 3 4 4 4 3 4 6 3 10 17 7 14 5 7 7 11 17 10 14 22 11 39 25 19 27 15 7 5 6 38 43 17 6 4 4 4 5 7 6 2 100 2 7 11 11 4 10 7 6 3 5 13 7 6 5 4 12 3 5 7 40 36 38 8 6 9 4 6 6 7 11 15 10 5 0 22 11 10 23 32 17 14 11 6 8 12 6 7 9 13 15 11 6 6 5 7 9 5 5 9 10 18 14 13 5 13 6 5 4 4 5 4 8 12 12 31 7 5 6 7 20 7 45 8 19 12 8 7 39 21 14 14 4 7 7 7 14 5 3 11 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 4 4 3 3 3 3 3 4 3 4 4 3 3 4 4 5 4 4 4 4 4 9 6 15 23 75 25 11 8 4 4 3 3 3 4 3 3 4 4 3 4 3 4 3 4 4 9 8 23 55 65 45 65 61 16 4 5 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 86 86 s 1H | 80 79 ddd 1H J 15 36 95 | 76 76 dq 1H J 7 22 | 76 75 m 1H | 75 74 m 4H | 73 72 ddt 2H J 13 78 91 | 70 70 m 1H | 67 67 d 1H J 68 | 51 50 m 1H | 46 46 d 1H J 66 | 24 23 dd 1H J 49 136 | 22 21 dd 1H J 49 136 | 14 14 s 2H | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCCCCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1 | ir: 1 10 7 9 25 17 12 4 1 3 3 4 8 23 10 4 2 2 2 1 4 3 2 4 6 24 8 2 2 2 2 0 4 2 3 1 1 2 4 3 5 3 6 4 2 5 3 5 4 6 9 7 12 29 38 28 100 27 26 10 11 11 5 2 3 4 12 18 24 24 10 2 2 1 1 1 6 4 3 3 5 32 10 27 18 5 12 4 3 4 1 1 2 4 8 12 5 9 7 14 13 17 8 4 4 2 2 4 6 8 17 9 15 54 23 7 8 8 8 19 11 5 12 24 10 8 3 3 4 2 2 3 2 3 1 1 2 1 2 3 2 1 2 5 5 1 10 5 7 39 10 40 35 15 7 3 2 1 1 2 1 0 7 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 9 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 2 1 0 1 2 2 3 3 4 11 10 7 6 4 1 2 5 6 8 28 28 18 60 50 12 9 8 3 6 2 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 74 dd 1H J 46 79 | 74 73 m 2H | 72 71 m 3H | 71 70 dd 1H J 26 121 | 39 38 s 2H | 30 29 dd 2H J 41 50 | 29 28 dd 2H J 41 50 | 26 26 t 2H J 60 | 24 24 t 2H J 59 | 17 16 p 2H J 60 | 16 15 p 2H J 60 | 14 13 p 2H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCNCC[C@H](O)c1cccs1 | ir: 7 3 5 6 7 2 1 2 3 3 2 3 3 3 3 6 3 5 3 2 2 1 1 1 1 1 1 2 1 2 1 2 4 9 3 3 3 1 9 26 54 31 35 9 21 19 13 14 14 7 4 4 3 3 4 5 5 8 8 6 10 16 9 5 5 5 6 5 14 9 9 11 11 5 8 6 15 35 9 8 9 5 35 14 100 43 42 24 13 13 13 3 3 3 2 3 3 3 2 1 2 2 3 4 1 13 23 10 24 24 14 3 1 10 5 3 6 4 5 4 6 11 20 8 4 5 7 7 18 10 5 13 2 3 7 8 17 8 3 1 1 2 1 0 0 7 5 4 2 1 1 2 6 2 2 1 1 0 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 0 0 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 3 2 4 6 3 3 4 4 3 5 5 4 2 17 27 23 8 2 6 5 54 52 4 3 3 1 2 3 6 4 10 15 59 45 7 3 3 3 3 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 dd 1H J 18 53 | 72 71 ddd 1H J 7 17 64 | 71 70 dd 1H J 53 64 | 48 47 ddd 1H J 43 54 63 | 41 40 d 2H J 35 | 34 34 d 1H J 46 | 33 32 s 2H | 31 30 dq 1H J 51 137 | 29 28 dq 1H J 51 137 | 26 26 tt 1H J 34 53 | 21 20 ddt 1H J 50 61 139 | 18 17 ddt 1H J 51 60 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(Cl)ccc2c1O | ir: 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 3 2 0 1 1 0 1 1 1 2 1 2 2 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 2 1 1 2 3 1 4 2 1 1 1 2 1 0 3 2 1 1 4 1 1 1 1 1 2 4 1 1 3 1 2 4 1 0 1 9 4 1 3 1 1 1 4 1 1 1 4 2 1 2 1 2 3 1 1 1 1 1 1 1 0 1 1 1 1 1 3 2 1 1 5 2 4 1 1 2 2 2 4 7 1 1 1 1 1 1 1 1 0 1 1 1 1 1 10 3 2 1 1 0 1 2 1 0 0 3 1 1 2 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 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 1 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 2 3 4 2 2 2 2 1 3 6 7 100 4 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 92 92 s 1H | 80 80 d 1H J 82 | 78 78 m 1H | 72 72 dd 1H J 26 81 | 56 56 s 1H | 43 41 m 2H | 24 24 d 3H J 48 | 13 13 t 3H J 64 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2ccc(C(=O)NCCCCCC(=O)Nc3ccccc3N)cc2C)c(OC)c1 | ir: 4 5 8 5 2 12 7 9 6 7 7 5 2 5 21 6 4 4 6 4 4 5 18 3 2 4 4 1 2 3 4 3 9 10 10 9 6 9 5 11 23 59 39 42 13 16 11 7 5 16 4 6 4 11 13 10 5 6 2 0 2 3 3 1 3 6 9 9 6 5 8 4 3 8 5 4 3 5 6 3 3 2 1 1 2 2 4 2 11 4 2 2 3 3 5 4 4 2 1 1 2 2 1 1 3 3 4 2 3 2 1 4 4 4 2 4 7 3 6 2 5 4 3 4 4 2 2 3 3 1 0 3 2 4 7 3 3 13 21 26 5 7 16 31 20 6 13 36 96 15 10 16 62 16 20 4 5 10 8 18 16 17 13 7 10 1 2 2 2 0 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 0 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 2 1 2 3 2 1 2 3 3 1 2 5 4 8 10 16 13 52 47 9 4 3 2 3 2 2 2 2 1 1 3 2 4 1 6 4 17 5 6 10 28 16 13 11 2 3 10 66 100 7 6 2 2 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 89 89 s 1H | 79 78 m 1H | 78 78 s 1H | 75 75 m 3H | 74 74 d 1H J 84 | 73 72 m 1H | 70 70 m 1H | 69 68 ddd 2H J 18 32 80 | 65 65 d 1H J 24 | 42 42 s 2H | 39 39 s 2H | 38 38 s 2H | 33 32 q 2H J 53 | 24 24 s 3H | 23 23 t 2H J 83 | 17 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CNc2nc(N)nc(-c3cccnc3)c2C#N)cc1C | ir: 4 7 8 3 10 13 10 17 6 11 11 3 5 6 5 3 5 3 6 9 7 8 6 3 6 4 5 7 6 7 17 12 6 24 7 3 7 6 3 2 2 6 5 5 29 68 23 18 9 11 7 4 5 2 8 3 6 1 2 4 2 3 8 2 8 2 4 3 4 7 5 4 2 4 2 1 2 1 2 2 1 2 0 1 1 1 2 1 2 1 4 4 2 2 5 7 2 2 2 3 2 1 1 1 1 1 0 1 2 1 2 1 10 19 1 5 11 5 5 4 3 4 3 3 2 5 9 2 2 2 3 2 3 3 1 4 9 6 5 18 28 6 10 23 22 9 10 9 65 24 22 9 16 8 100 16 5 5 3 9 28 5 1 1 1 1 0 1 1 1 0 0 1 0 0 1 0 0 1 0 0 0 2 1 1 0 1 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 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 2 3 4 9 10 10 5 2 1 1 2 1 1 2 2 1 1 2 1 3 4 5 20 16 10 7 9 17 21 10 4 5 6 3 6 88 12 3 2 1 1 1 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 d 1H J 20 | 87 86 dd 1H J 17 48 | 83 82 dt 1H J 18 84 | 75 75 dd 1H J 48 85 | 74 74 t 1H J 45 | 71 70 m 2H | 70 70 q 1H J 10 | 63 62 s 2H | 48 47 dt 2H J 8 44 | 23 23 d 3H J 9 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1cc2nccc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1C#N | ir: 7 10 6 2 1 2 2 2 1 4 3 32 6 3 2 3 3 10 5 7 4 3 3 11 3 2 4 10 39 4 2 2 2 1 5 3 4 7 8 4 3 3 3 3 5 5 4 36 5 13 35 11 9 50 46 5 5 6 2 1 3 4 3 3 9 5 15 19 46 13 12 3 18 9 3 4 2 5 10 6 2 1 1 1 1 1 0 0 2 1 3 1 2 2 3 1 21 52 14 14 9 5 3 1 4 3 8 16 9 3 4 7 4 5 1 4 11 5 1 1 3 4 9 10 3 3 5 2 0 1 1 0 0 1 1 0 6 3 2 2 4 3 2 2 2 1 31 18 3 2 1 1 1 1 3 11 17 72 11 21 5 10 2 2 2 7 15 3 1 1 1 1 1 0 1 1 1 1 1 1 1 2 21 2 1 0 1 1 1 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 0 0 1 1 1 0 0 0 1 0 1 1 0 0 0 1 1 0 0 1 0 1 0 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 3 2 1 1 2 2 4 7 14 14 37 100 15 9 8 4 1 1 2 5 2 2 3 1 1 1 1 1 1 2 2 4 2 3 8 27 12 36 23 4 2 2 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 0 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 s 1H | 87 87 d 1H J 48 | 85 85 s 1H | 73 73 s 1H | 71 70 m 2H | 68 68 dd 1H J 49 83 | 64 64 dd 1H J 8 44 | 42 42 t 2H J 49 | 37 36 t 2H J 49 | 34 34 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Sc1cccc(C(=O)Cl)c1 | ir: 2 2 2 2 2 3 3 1 2 3 12 14 8 1 1 1 2 2 1 1 1 1 1 1 3 2 1 2 2 6 6 25 51 33 4 1 1 2 1 0 1 1 1 1 4 1 4 22 2 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 3 30 8 6 5 3 2 1 1 1 0 1 3 1 5 2 1 1 1 5 23 15 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 4 32 8 2 4 1 2 2 4 7 4 7 19 31 3 3 5 11 2 1 2 1 2 1 1 4 6 4 19 66 5 3 2 22 27 3 2 1 1 2 1 0 1 1 4 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 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 0 1 1 0 1 1 1 1 1 1 1 1 2 4 2 1 1 2 1 1 1 2 1 3 3 6 5 4 15 20 12 100 36 8 4 2 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 t 1H J 22 | 79 79 ddd 1H J 13 22 75 | 76 76 ddd 1H J 11 20 71 | 76 75 t 1H J 74 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1cc(F)ccc1N | ir: 6 7 5 6 4 4 3 2 3 2 2 2 1 2 3 2 1 2 3 2 3 2 2 1 2 2 1 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 1 1 1 1 2 1 5 9 4 3 3 2 2 2 1 1 1 1 1 2 2 3 2 2 2 2 1 2 2 7 5 2 1 1 1 1 1 1 1 1 2 3 3 3 5 2 4 1 1 1 1 1 1 2 3 2 3 2 1 1 1 2 2 2 1 1 1 1 2 2 3 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 3 5 1 4 6 9 21 47 19 21 6 2 5 4 8 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 1 1 2 2 3 4 4 5 5 10 5 2 2 2 1 1 1 1 1 1 1 1 1 2 2 2 5 18 0 2 2 1 1 2 2 1 2 4 47 100 61 9 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 69 68 ddd 1H J 24 89 101 | 68 67 m 2H | 29 29 s 2H | 27 26 td 2H J 8 66 | 16 15 dtd 2H J 67 75 142 | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CNc1cnnc2ccc(C(F)(F)F)cc12 | ir: 1 4 2 5 6 6 2 18 35 44 67 17 12 7 22 15 4 2 5 40 32 96 100 16 7 15 12 2 3 6 9 2 3 3 2 1 1 3 3 1 1 2 2 1 2 5 5 5 5 5 3 2 2 4 5 27 6 22 3 3 2 2 2 2 3 2 3 8 9 5 3 2 2 1 4 5 9 3 18 35 32 11 3 3 11 9 5 1 5 7 2 1 2 3 1 2 12 3 11 61 4 1 0 1 3 5 9 1 3 3 1 12 22 10 4 17 1 4 9 9 5 4 5 64 55 14 6 7 5 2 6 2 3 3 1 8 14 2 1 2 4 4 17 24 13 7 8 20 7 11 2 4 6 2 2 3 5 6 1 2 3 3 1 2 1 0 2 8 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 3 2 1 2 1 1 1 3 2 3 5 7 10 20 13 3 3 2 2 2 1 1 26 2 3 0 1 2 2 1 3 2 1 2 4 9 16 67 64 31 24 29 21 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 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 dq 1H J 11 24 | 84 83 s 1H | 81 80 d 1H J 113 | 79 78 ddq 1H J 14 27 114 | 71 71 t 1H J 68 | 42 41 d 2H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCCCc2cn(CCC(=O)O)c3c(-c4ccccc4)cccc23)cc(C)c1Cl | ir: 1 2 3 4 5 6 7 13 10 9 6 9 8 9 6 8 7 14 21 57 33 43 29 7 19 5 5 5 3 3 13 1 4 6 4 8 2 4 2 2 29 44 15 7 6 10 30 69 17 3 2 3 1 3 2 2 2 3 1 0 4 3 6 12 16 5 8 4 14 10 16 14 7 5 5 8 15 13 18 21 10 7 8 4 7 3 2 3 2 2 1 2 3 3 3 3 2 7 4 4 3 8 3 4 3 9 13 4 4 3 2 2 2 2 3 8 8 9 8 12 4 12 4 5 6 8 11 11 7 3 6 4 5 4 16 10 3 3 3 13 20 15 15 55 11 6 10 5 3 2 3 2 2 1 6 14 2 2 4 2 4 21 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 3 2 2 3 3 2 6 2 3 4 2 3 3 5 11 26 22 40 100 90 25 14 9 9 4 2 8 40 16 4 1 1 2 1 0 1 1 0 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 77 76 dd 1H J 7 71 | 76 75 m 1H | 75 75 m 2H | 74 73 m 4H | 69 68 m 1H | 67 66 s 2H | 44 44 td 2H J 9 66 | 41 41 t 2H J 61 | 31 30 td 2H J 8 76 | 27 27 t 2H J 66 | 23 23 s 6H | 20 19 tt 2H J 62 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1c(Cc2conc2-c2cccc(F)c2)nc2cc(Br)ccc21 | ir: 4 5 5 10 6 9 3 4 4 4 6 5 4 6 8 3 3 4 4 22 18 20 4 4 5 3 3 4 4 9 6 7 11 8 7 6 10 8 4 4 4 3 3 5 5 3 4 32 5 10 7 9 10 51 28 0 6 5 4 5 16 7 4 2 6 6 8 14 57 21 5 4 4 4 7 3 4 5 5 4 4 4 6 11 11 3 3 3 3 8 4 3 4 8 4 3 3 4 5 3 4 9 4 3 4 4 4 5 4 23 6 4 4 7 3 5 7 7 6 5 5 4 11 12 6 22 5 4 3 3 7 4 6 7 32 14 8 11 18 8 5 41 6 4 6 20 5 5 4 3 3 27 6 13 5 9 4 4 3 4 4 3 9 4 3 3 3 3 3 3 3 3 3 3 3 4 4 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 4 4 4 3 5 4 5 4 3 6 7 10 14 21 42 100 31 31 25 7 5 4 4 4 4 5 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 86 85 t 1H J 8 | 78 78 m 1H | 76 74 m 5H | 72 71 dddd 1H J 13 22 77 99 | 43 42 d 2H J 10 | 41 41 q 2H J 59 | 14 13 t 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1Cc2cc(/C=C/C(=O)OC(C)(C)C)cnc2NC1=O | ir: 3 2 4 5 3 3 3 2 2 3 6 5 2 2 3 2 2 2 3 2 2 3 2 5 2 2 2 2 6 4 2 6 7 2 3 5 8 11 22 4 3 3 3 3 2 2 2 1 2 3 2 1 2 3 3 1 2 2 3 4 2 3 3 1 3 3 2 2 2 2 2 1 2 2 2 2 2 2 1 1 3 6 4 2 2 2 2 3 4 4 2 2 2 2 2 2 3 2 2 3 7 2 3 2 2 2 1 2 3 2 2 2 5 6 4 3 2 3 2 3 3 3 2 3 3 12 3 3 6 13 8 4 3 3 2 5 2 2 2 2 2 3 2 0 100 1 1 4 59 5 3 5 5 7 15 16 5 2 2 6 3 1 2 2 2 1 2 12 2 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 3 2 2 2 3 5 3 4 7 5 2 4 3 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 3 12 31 12 3 5 3 6 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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: 96 96 s 1H | 85 84 d 1H J 17 | 79 79 dt 1H J 9 17 | 77 76 d 1H J 157 | 64 64 d 1H J 157 | 40 39 t 1H J 78 | 37 37 s 3H | 34 33 ddd 1H J 7 77 167 | 31 30 ddd 1H J 10 78 168 | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(CN2CCc3c(ncnc3Nc3ccc4c(c3)OCCO4)C2)cc1 | ir: 2 1 2 3 6 7 3 5 4 5 8 1 3 1 2 1 3 6 4 5 4 3 2 3 6 12 5 4 6 3 2 3 2 2 8 12 25 20 3 10 4 0 2 3 2 1 16 4 2 2 3 2 4 2 6 9 4 2 1 1 2 1 1 1 2 5 1 7 12 0 3 10 1 1 1 1 1 2 2 2 2 3 5 3 5 8 1 2 2 5 3 3 3 6 5 5 7 6 10 2 6 1 3 2 3 1 1 31 3 1 3 1 1 1 3 2 2 2 3 2 2 3 3 3 1 2 2 2 4 1 2 1 1 2 3 5 1 1 1 2 6 1 2 6 5 4 1 1 4 3 6 8 38 19 19 3 11 100 2 0 2 2 0 49 60 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 1 1 1 0 1 1 1 1 4 10 1 8 21 14 2 2 5 1 1 1 0 1 0 0 0 1 1 0 1 1 1 2 1 3 3 8 10 14 11 7 18 6 4 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 83 83 s 1H | 75 74 d 1H J 22 | 74 72 m 5H | 72 72 dd 1H J 21 87 | 68 68 d 1H J 88 | 43 42 m 4H | 39 39 s 2H | 37 37 t 2H J 8 | 33 32 m 2H | 30 29 ddd 1H J 44 68 189 | 28 27 ddd 1H J 45 68 189 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(F)(F)c1cc(N)ccc1F | ir: 14 18 4 15 4 4 6 4 7 4 5 4 3 5 5 5 6 4 5 4 4 6 8 4 3 4 4 3 3 4 4 4 4 5 5 4 4 4 4 3 3 4 4 3 4 5 4 3 4 5 4 3 4 7 23 6 4 5 4 3 4 4 4 3 4 5 5 21 5 5 4 3 4 4 4 6 4 4 4 6 6 6 3 3 4 4 3 6 8 7 5 3 4 4 4 4 4 4 3 4 6 7 10 6 6 8 4 4 4 6 4 4 5 4 3 4 4 5 4 4 5 5 4 4 5 4 6 9 5 4 3 4 4 3 3 4 4 3 3 4 4 1 5 5 4 4 3 4 4 4 4 4 5 20 19 13 45 27 6 5 4 3 3 35 29 3 4 5 4 2 4 5 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 5 5 6 8 6 8 21 19 9 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 18 20 5 3 4 5 5 3 3 5 6 0 100 68 2 7 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4; 1HNMR: 72 71 dd 1H J 85 102 | 69 68 ddd 1H J 13 27 35 | 68 68 ddd 1H J 22 36 84 | 46 46 s 2H | 24 24 s 1H | 24 23 s 1H | 23 23 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OC(=O)[C@@]1(c2ccccc2)C[C@H]1CO)[C@@]1(c2ccccc2)C[C@H]1CO | ir: 6 5 7 9 3 5 11 16 13 13 19 17 7 17 8 10 8 9 9 5 4 5 10 4 4 6 5 4 3 3 7 4 12 11 6 4 3 4 7 6 8 28 5 2 6 5 7 1 3 5 2 2 5 7 3 1 4 4 5 2 3 4 3 1 3 4 2 6 9 4 2 1 3 4 2 4 5 5 2 2 4 10 3 2 4 4 6 8 7 6 9 22 40 45 14 7 29 10 3 4 5 6 5 5 4 2 1 2 3 2 1 2 4 2 1 2 3 6 9 6 5 2 1 3 3 3 4 8 7 6 5 3 4 1 6 20 4 2 1 3 3 0 19 13 12 12 8 6 14 11 4 6 5 2 3 3 3 2 4 4 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 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 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 3 1 3 5 5 3 8 9 14 33 24 10 8 13 19 90 100 25 6 5 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 73 73 m 4H | 73 72 m 6H | 38 37 dddd 2H J 42 53 114 125 | 36 35 dddd 2H J 43 55 115 126 | 28 28 t 2H J 43 | 26 24 ddq 2H J 55 64 214 | 21 20 ddd 2H J 14 58 81 | 19 18 dd 2H J 57 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CNC(=O)c1ccccc1Cl | ir: 2 2 2 3 4 2 2 4 5 3 8 10 16 9 1 5 6 5 5 14 38 100 28 15 9 9 3 4 3 8 16 11 11 6 3 3 2 6 6 18 29 18 8 11 4 1 2 3 2 1 3 4 3 0 2 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 3 2 1 1 4 6 4 19 22 22 5 2 4 5 3 9 2 3 4 3 2 1 1 1 2 1 3 2 2 1 1 1 2 2 2 1 2 1 0 1 2 1 1 2 3 2 3 5 6 1 2 1 4 6 14 12 34 4 1 2 2 2 3 14 7 3 9 10 2 3 3 10 32 27 14 16 14 8 5 4 5 6 7 2 3 2 1 1 6 0 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 2 2 3 2 1 1 2 2 2 2 6 4 3 8 17 40 3 2 3 2 1 2 4 24 27 26 6 2 1 1 1 2 1 3 3 7 6 7 13 25 30 14 11 6 2 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 m 2H | 75 74 m 3H | 40 39 d 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-c1ccc2c(c1)C(CSCc1ccoc1)=CC(C)(C)N2 | ir: 11 7 9 33 13 3 1 3 5 5 4 7 11 3 7 3 8 4 3 2 2 3 2 3 3 2 2 3 3 3 2 2 2 3 3 8 4 5 11 15 11 8 30 51 9 2 2 3 2 2 2 2 2 3 8 33 3 0 2 3 2 1 5 11 4 2 10 8 17 11 6 3 3 2 7 5 2 1 3 2 2 4 6 7 6 4 10 3 2 5 5 6 4 8 3 3 2 4 24 9 6 11 13 12 7 4 6 4 6 4 4 8 11 5 3 2 2 4 5 4 6 3 4 5 4 3 3 3 7 4 3 5 3 2 2 3 5 18 8 29 25 57 8 3 3 4 4 8 13 10 4 9 34 6 12 11 10 11 7 7 2 2 2 1 3 5 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 2 1 2 2 2 1 3 2 3 3 2 3 3 2 3 8 12 34 28 37 58 14 12 4 4 2 2 3 2 2 2 2 1 1 2 2 2 2 2 2 3 3 22 100 44 7 4 3 2 2 1 2 2 3 2 2 5 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 d 1H J 21 | 75 75 dd 1H J 13 77 | 75 74 dd 1H J 22 77 | 74 73 m 2H | 73 73 td 1H J 12 75 | 72 71 td 1H J 11 76 | 70 69 dd 1H J 12 76 | 69 69 d 1H J 76 | 63 63 p 1H J 9 | 57 56 hept 1H J 11 | 42 42 s 1H | 39 39 s 3H | 38 37 d 2H J 13 | 36 36 t 2H J 9 | 16 15 d 6H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1nc2ccccc2c(=O)n1NC(=O)CC12CC3CC(CC(C3)C1)C2 | ir: 7 8 2 2 2 3 2 3 2 2 2 1 7 1 1 1 1 3 2 1 1 1 1 1 10 2 14 4 6 1 17 5 53 3 13 10 2 1 2 10 4 3 21 45 6 5 10 23 5 7 8 3 3 2 2 21 7 7 5 13 7 5 3 2 2 2 2 1 4 2 1 2 2 4 9 6 1 2 2 1 1 2 9 2 4 2 1 1 1 1 1 1 2 2 2 1 2 1 1 1 2 2 2 2 2 3 7 7 9 9 2 9 7 2 3 2 4 21 5 6 3 3 2 5 5 3 5 14 50 4 4 3 8 3 5 2 2 13 2 3 36 2 2 5 100 17 45 9 16 4 2 8 19 1 12 2 3 2 21 0 2 15 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 2 2 1 2 3 2 2 3 3 5 4 3 4 5 2 19 6 11 73 38 4 3 2 1 2 2 2 2 2 1 1 1 1 1 1 1 2 2 2 3 5 62 12 13 6 5 1 4 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 91 s 1H | 82 82 dd 1H J 14 79 | 78 77 ddd 1H J 13 70 84 | 76 76 dd 1H J 13 85 | 75 75 ddd 1H J 13 70 82 | 28 27 hept 1H J 67 | 24 24 s 2H | 21 20 dqd 3H J 50 58 107 | 18 17 dt 3H J 57 130 | 16 15 m 9H | 12 11 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCNC(=O)c1cccc2nc3ccc4c(N(C)C)cccc4c3nc12 | ir: 3 6 6 2 4 5 8 9 5 3 4 3 5 4 9 2 1 6 3 2 7 21 12 5 2 4 10 4 12 3 4 6 3 3 4 7 7 5 11 24 8 19 77 78 32 30 66 25 4 7 5 3 2 11 52 7 4 4 28 2 5 5 10 8 16 5 5 5 10 5 4 2 10 7 7 5 6 9 12 3 5 10 6 4 9 14 8 16 8 5 14 46 12 8 3 4 3 10 7 6 8 3 1 2 5 2 4 15 7 4 5 3 4 6 5 2 5 11 20 19 11 6 3 7 4 5 2 6 6 2 3 8 12 24 23 47 12 5 2 24 36 21 29 16 12 18 24 100 4 18 19 11 12 23 29 7 4 1 9 2 53 1 2 4 2 0 2 3 3 0 1 3 1 0 2 3 1 0 2 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 1 2 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 3 3 2 1 2 4 3 6 4 10 27 88 76 31 8 5 3 4 3 3 3 3 2 1 2 2 2 1 3 2 3 2 13 14 14 7 12 24 22 7 7 4 3 2 2 2 1 1 2 2 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 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: 85 85 dt 1H J 8 88 | 82 82 m 3H | 79 78 m 3H | 76 76 dd 1H J 74 87 | 72 71 dt 1H J 8 73 | 36 35 td 2H J 47 60 | 28 28 s 5H | 26 25 t 2H J 59 | 23 22 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccnc(-c2ccc(S(C)(=O)=O)cc2)c1 | ir: 10 15 2 10 19 8 6 8 12 4 2 7 42 17 5 9 16 14 2 18 10 3 3 6 7 3 2 7 6 3 4 16 8 23 5 28 8 5 3 9 12 1 4 8 6 2 4 7 5 1 4 9 5 1 20 7 13 9 5 8 6 3 8 12 17 49 100 32 8 2 10 20 19 9 12 9 8 2 6 8 7 7 12 51 16 25 40 23 3 5 16 9 3 3 10 8 2 3 9 10 13 13 25 19 27 18 35 14 3 4 8 5 1 5 10 7 1 13 27 10 15 19 24 9 17 15 10 6 8 7 7 3 2 7 8 10 10 21 29 4 3 7 6 2 2 10 13 38 21 12 7 2 4 7 7 2 6 9 16 30 23 8 11 4 7 13 5 0 4 8 4 0 4 8 4 1 4 7 3 1 5 7 3 1 5 7 3 1 5 7 2 1 5 6 2 2 6 6 2 2 6 6 2 2 6 5 2 2 6 5 1 3 7 5 1 3 7 5 1 3 7 4 1 3 7 4 0 4 7 4 0 4 7 4 1 4 7 3 1 5 7 3 1 5 6 3 1 5 6 3 2 5 6 2 2 6 6 2 2 6 5 2 3 6 5 2 4 7 6 2 5 8 9 2 4 7 5 2 5 8 6 13 21 25 27 31 46 25 38 11 9 13 8 4 6 8 4 2 5 8 3 2 5 6 3 2 5 6 2 2 5 6 2 2 5 5 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 4 1 3 6 4 1 4 7 4 1 4 7 4 1 4 7 4 1 4 6 3 1 4 6 3 2 5 6 3 2 5 6 3 2 5 5 3 2 5 5 2 2 5 5 2 3 6 5 2 3 6 5 2 3 6 4 2 3 6 4 2 4 6 4 1 4 6 4 1; 1HNMR: 85 84 d 1H J 47 | 80 79 m 5H | 76 75 d 1H J 23 | 71 70 ddt 1H J 8 23 47 | 33 32 s 3H | 24 24 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cnc(Br)c2cc[nH]c12 | ir: 1 1 0 1 1 9 0 1 2 3 0 1 4 2 1 5 54 7 4 51 43 6 4 7 1 1 6 22 1 1 3 1 5 7 5 1 2 7 78 4 4 1 5 35 27 2 2 1 1 1 1 0 0 1 4 16 14 4 8 1 1 1 0 0 2 1 2 1 1 1 0 0 1 1 1 1 1 5 1 4 2 1 1 1 1 1 1 2 1 1 1 4 5 1 2 1 2 4 6 1 0 1 32 2 1 1 0 0 0 1 1 2 1 6 17 5 1 2 4 7 2 1 0 0 0 1 0 1 0 1 2 22 20 4 0 0 1 1 0 1 1 2 4 4 46 12 10 1 1 1 4 1 2 26 4 2 3 8 77 22 6 30 3 3 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 1 1 0 0 0 1 1 0 1 1 1 1 1 1 1 5 28 9 5 20 7 2 1 0 1 1 4 2 1 1 1 2 11 26 3 1 1 1 1 3 2 100 9 2 3 10 25 10 6 1 1 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 87 s 1H | 80 80 s 2H | 74 74 dd 1H J 41 69 | 70 70 d 1H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2nc(N)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O | ir: 11 21 13 12 15 10 12 23 25 39 23 24 13 88 22 20 12 23 19 16 11 21 21 48 23 15 13 14 24 14 11 10 11 9 9 11 9 8 10 11 26 19 11 10 10 11 14 11 9 9 9 9 11 29 17 19 16 8 12 13 15 10 10 10 11 16 11 11 19 11 10 27 11 8 9 12 9 14 31 71 60 31 10 8 10 11 9 7 8 9 16 8 10 8 8 11 14 14 14 12 9 9 9 11 18 10 7 9 9 19 7 9 9 9 8 8 9 9 12 13 23 21 12 16 25 13 9 10 12 15 10 14 15 10 12 23 8 10 10 10 10 13 12 36 23 41 26 12 11 8 14 25 20 75 44 17 18 14 10 6 45 6 8 11 8 7 8 8 8 7 8 9 8 8 9 8 8 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 8 7 8 8 7 7 8 8 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 8 9 8 7 8 8 7 7 8 8 8 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 8 8 8 8 7 7 8 8 7 8 9 9 10 9 9 8 7 9 9 8 8 12 14 12 13 31 20 37 43 38 15 11 7 12 18 14 0 93 74 26 22 8 5 10 10 9 41 56 14 8 7 9 10 7 7 11 10 13 40 100 24 9 8 8 8 7 8 9 8 8 8 8 8 7 8 9 8 7 8 8 8 7 7 8 8 7 8 8 7 8 8 8 7 7 8 8 8 7 7 8 8 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 80 80 s 1H | 75 74 m 2H | 74 74 m 2H | 58 58 s 1H | 56 56 s 2H | 25 24 s 4H | 12 12 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)OC[C@H]1c1ncc(-c2cccc(Br)n2)s1 | ir: 5 7 8 12 5 11 4 5 8 5 2 4 2 2 3 2 1 2 2 2 1 5 5 4 2 3 2 2 2 6 2 2 3 14 4 2 2 2 2 1 1 3 3 0 9 61 59 14 5 2 1 2 1 1 2 4 2 1 5 1 2 2 2 3 6 4 4 5 7 5 6 2 2 2 2 1 3 3 6 16 26 11 17 13 4 8 4 4 4 9 3 2 1 4 17 3 2 1 1 5 2 2 1 1 2 2 1 1 2 2 2 3 3 1 1 2 2 3 3 6 14 26 6 3 2 4 6 2 3 6 5 7 18 10 11 3 7 9 100 11 3 4 20 3 2 2 1 2 2 4 30 7 8 7 36 18 71 5 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 1 2 2 2 2 2 3 3 6 6 4 5 23 28 11 5 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 s 1H | 79 79 dd 1H J 11 71 | 75 75 m 1H | 74 74 dd 1H J 12 78 | 51 50 ddq 1H J 15 29 42 | 48 48 dd 1H J 26 115 | 44 43 dd 1H J 46 115 | 31 31 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(=O)[nH]c2nc(CCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12 | ir: 3 2 1 1 2 2 1 5 3 2 1 1 2 2 4 3 4 1 1 2 9 12 29 43 1 2 2 0 1 1 2 2 2 7 8 6 11 11 16 26 79 50 7 12 8 18 37 19 2 3 11 2 2 25 29 1 2 5 5 3 3 2 14 37 13 14 13 5 17 15 18 15 5 2 29 6 3 4 1 1 20 6 4 40 4 1 2 3 7 2 2 2 2 2 6 3 4 12 8 14 15 22 5 9 7 6 2 4 5 9 12 9 4 2 2 2 5 13 2 3 1 1 5 2 2 1 0 4 3 4 8 9 4 6 3 2 6 3 1 25 9 2 1 12 1 2 1 2 1 1 2 6 72 9 3 6 3 4 17 15 21 2 3 100 8 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 0 1 0 1 0 1 1 1 1 4 4 3 4 2 3 2 1 2 2 3 14 5 11 18 38 37 3 3 3 3 1 1 1 1 0 1 1 1 0 0 1 1 1 1 3 5 4 12 25 25 13 3 1 1 1 1 1 1 1 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; 1HNMR: 76 76 d 1H J 76 | 72 71 m 2H | 70 70 dt 1H J 8 76 | 69 69 dd 1H J 17 69 | 64 64 q 1H J 15 | 30 30 m 4H | 28 27 td 2H J 9 79 | 26 25 m 4H | 25 25 d 3H J 15 | 25 24 t 2H J 61 | 17 16 p 2H J 80 | 16 15 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. |
BrCCC1c2ccccc2-c2ccccc21 | ir: 1 2 2 2 0 1 1 0 0 1 1 0 0 1 6 6 4 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 2 4 4 3 6 8 6 13 17 76 25 37 7 4 4 2 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 0 1 2 1 3 9 11 4 3 2 1 0 3 1 1 3 9 7 13 4 1 4 8 11 1 2 1 0 1 2 2 2 9 8 3 3 2 1 1 0 1 1 1 0 2 2 1 2 2 3 4 4 3 4 4 1 2 1 1 0 1 2 2 1 4 3 3 4 24 25 40 9 3 6 19 4 3 2 1 1 1 5 5 5 2 1 2 1 2 1 1 1 1 3 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 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 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 1 0 0 1 1 0 1 1 1 0 1 1 1 2 1 3 2 2 3 3 4 2 3 4 3 6 9 10 30 34 100 14 4 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 78 m 2H | 75 75 m 2H | 75 74 m 4H | 39 39 td 1H J 12 62 | 36 35 t 2H J 47 | 23 23 dt 2H J 47 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)NC(=O)OC(C)(C)C | ir: 4 7 12 7 11 4 5 6 5 6 2 5 3 2 1 8 2 2 1 4 4 11 5 4 10 5 5 5 5 14 7 12 9 9 2 10 5 6 3 3 2 1 1 2 3 8 22 11 4 2 12 2 7 8 3 4 13 8 3 5 2 3 1 3 1 1 2 4 13 7 3 2 1 1 1 2 1 1 2 3 1 1 2 4 1 0 2 6 2 7 2 31 1 1 2 2 2 5 4 7 6 9 4 1 1 2 2 1 1 3 2 11 10 12 8 9 35 11 6 10 6 2 6 4 1 3 5 3 3 11 5 6 2 2 2 4 2 2 2 2 27 35 9 8 17 7 10 6 7 100 13 2 7 4 6 16 7 2 2 1 35 3 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 2 2 3 1 1 1 3 2 0 3 3 6 4 3 26 18 10 11 16 19 16 2 12 5 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 57 3 2 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 76 dq 1H J 10 77 | 76 75 m 2H | 72 72 dt 2H J 9 89 | 69 68 dq 1H J 10 77 | 54 53 d 1H J 84 | 45 45 dt 1H J 70 84 | 37 37 s 3H | 34 34 d 3H J 9 | 32 31 ddt 1H J 9 69 141 | 29 29 ddt 1H J 9 69 141 | 22 22 d 3H J 11 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ccncc2)cc1)C(=O)O | ir: 0 4 3 1 1 2 1 1 1 1 3 3 6 30 10 6 5 6 7 3 17 11 6 4 6 4 3 1 9 5 9 5 8 5 5 4 5 1 1 1 1 1 1 1 2 4 1 0 0 1 1 0 1 1 2 1 15 0 1 1 1 4 2 1 1 1 1 1 1 5 1 2 3 7 2 1 2 6 7 21 4 2 5 3 3 2 1 2 1 2 1 1 1 1 1 4 2 2 2 2 1 1 0 1 1 1 1 1 1 2 3 4 2 1 1 1 1 1 3 3 9 8 3 15 3 4 1 3 1 6 5 2 1 1 1 1 1 1 1 2 2 2 20 4 5 12 10 4 6 41 7 3 2 0 1 1 1 1 10 1 1 0 0 1 1 0 0 1 0 0 1 1 0 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 11 4 12 8 28 11 3 4 1 1 0 2 35 100 7 3 1 1 1 1 1 1 1 1 1 2 5 9 17 23 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 87 87 m 2H | 77 76 m 2H | 76 75 m 2H | 73 72 dt 2H J 9 84 | 67 67 d 1H J 82 | 43 42 dt 1H J 70 84 | 32 31 ddt 1H J 9 69 141 | 30 29 ddt 1H J 9 69 141 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2[C@@H]1CCNC1 | ir: 7 7 9 6 9 4 4 5 5 5 4 7 23 11 8 6 3 5 10 7 7 7 4 14 4 7 7 6 6 4 4 6 5 3 6 6 4 3 17 82 78 36 21 13 10 12 8 10 12 13 6 2 7 8 6 0 22 31 8 10 8 7 12 10 8 6 6 8 10 20 6 6 17 6 4 5 7 5 3 3 4 6 4 3 4 11 5 3 4 3 4 4 4 4 3 5 1 62 8 15 9 5 2 7 7 5 15 16 16 10 13 24 23 8 13 7 7 5 6 5 3 4 5 6 8 8 12 14 4 3 3 3 4 3 3 3 3 3 5 15 14 8 5 17 8 7 12 29 20 7 16 59 45 49 33 7 8 25 64 6 4 2 3 3 9 1 2 3 2 2 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 3 2 4 5 2 3 5 11 5 29 17 15 8 3 5 3 2 3 4 2 2 3 3 3 2 4 5 6 52 68 36 11 10 22 20 25 15 3 3 6 27 100 6 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 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; 1HNMR: 86 85 s 1H | 84 83 s 1H | 83 82 q 1H J 15 | 82 81 m 1H | 79 78 m 2H | 78 77 m 4H | 70 69 s 2H | 47 46 dq 1H J 19 38 | 34 33 m 1H | 32 31 m 3H | 31 30 ddtd 1H J 11 19 39 126 | 23 22 dtd 1H J 21 39 141 | 20 20 ddt 1H J 20 39 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C=O)cc(OC)c1CCCO | ir: 2 2 4 3 1 2 3 3 2 3 2 2 3 2 2 2 3 3 2 5 5 4 4 4 3 2 2 2 1 2 1 2 2 4 3 1 2 2 2 2 2 3 2 1 1 2 1 1 1 2 5 1 2 2 5 2 4 6 11 33 8 1 2 5 4 6 2 2 6 14 12 7 4 5 7 5 2 4 9 3 3 2 3 10 22 16 100 46 15 15 6 7 7 9 4 3 5 4 2 4 5 5 4 4 26 3 1 2 3 2 2 2 3 2 1 3 6 3 3 3 4 3 2 4 3 7 22 3 3 2 1 2 4 2 1 2 2 1 1 2 2 3 1 3 2 1 1 4 5 16 53 0 1 2 1 0 1 6 4 1 1 2 1 3 6 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 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 2 2 2 7 2 4 3 3 3 2 4 2 5 3 2 5 7 7 6 9 18 19 3 3 3 3 2 25 78 14 6 4 3 3 4 3 3 3 3 2 2 2 2 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 s 1H | 71 70 s 2H | 39 39 s 5H | 36 36 q 2H J 59 | 34 33 t 1H J 57 | 29 29 t 2H J 84 | 19 19 tt 2H J 58 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)n1cc(-c2cc3ncccc3c(NC[C@]3(F)CCCNC3)n2)cn1 | ir: 7 10 4 5 6 4 12 22 8 8 3 6 6 2 1 14 6 2 4 2 1 2 1 2 2 5 2 2 1 2 8 6 3 1 1 2 2 4 9 7 22 3 2 6 11 3 3 2 7 100 20 21 7 3 45 6 16 39 7 5 5 5 4 3 7 7 11 13 15 8 5 2 1 2 1 1 1 1 1 3 4 1 2 3 5 2 2 2 5 1 1 2 1 2 4 3 2 1 5 4 1 2 5 5 3 10 3 2 3 6 15 12 1 10 18 32 29 9 7 4 4 10 6 11 4 6 11 8 12 13 9 7 6 9 19 11 6 3 6 7 4 4 27 10 4 11 9 2 2 2 3 34 4 4 3 14 19 4 1 5 27 0 1 3 3 1 44 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 2 1 1 2 3 2 1 2 1 2 2 3 9 17 8 7 10 23 6 12 16 4 1 1 1 1 1 1 2 1 1 2 3 6 9 29 33 7 10 6 10 21 41 10 4 5 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; 1HNMR: 88 88 dd 1H J 21 41 | 84 84 dd 1H J 21 88 | 82 81 s 1H | 80 80 s 1H | 77 77 s 1H | 75 74 dd 1H J 40 88 | 74 73 td 1H J 31 52 | 39 38 m 1H | 36 35 ddd 1H J 53 130 176 | 32 31 m 1H | 29 29 m 2H | 29 28 m 1H | 28 27 m 1H | 21 20 dddd 1H J 50 77 141 165 | 19 18 m 1H | 17 17 s 8H | 17 16 ddtt 1H J 25 53 79 132 | 16 15 dqt 1H J 29 52 133 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1cc(C(=O)OC)cc([N+](=O)[O-])c1 | ir: 14 13 8 2 4 4 3 3 3 3 3 4 2 2 1 2 2 2 1 5 2 2 3 4 3 3 4 3 9 23 19 7 5 3 5 3 3 2 2 2 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 3 2 1 2 2 2 29 7 13 20 39 31 13 2 6 14 5 3 2 2 3 2 2 2 2 1 2 4 2 1 2 4 5 2 2 7 5 2 2 2 2 3 22 19 5 10 7 6 2 2 2 2 2 2 2 2 2 2 3 14 22 47 5 2 3 3 2 14 5 9 20 16 19 9 2 5 2 3 2 3 4 4 15 13 3 2 4 7 16 100 10 0 6 6 4 2 9 6 3 2 2 6 17 3 4 2 1 2 4 2 1 2 2 1 0 1 2 2 1 2 2 1 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 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 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 2 2 2 1 2 3 5 3 5 4 9 13 36 37 39 15 6 7 16 6 3 3 2 2 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 87 t 1H J 21 | 84 83 t 1H J 22 | 82 82 t 1H J 22 | 71 70 dd 1H J 108 163 | 57 57 dd 1H J 26 162 | 56 55 dd 1H J 27 108 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C=CC(=O)NC2CCC(C)(C)CC2)ccc1O | ir: 10 35 100 58 20 12 11 5 4 6 1 2 5 2 3 3 2 1 3 3 3 1 3 1 1 2 4 3 4 16 14 12 4 4 3 2 2 2 4 5 6 2 5 4 6 4 5 8 8 34 31 16 14 7 7 8 11 7 5 4 2 1 1 4 3 6 8 6 9 8 2 2 1 2 3 5 5 2 15 11 9 9 8 3 3 8 5 4 3 4 6 17 21 4 5 18 30 13 3 3 3 2 4 5 7 4 1 3 5 5 5 5 4 2 5 2 4 3 2 4 3 3 2 3 8 3 1 3 5 4 3 3 2 2 6 3 8 2 1 3 4 5 3 7 36 16 32 14 10 6 5 3 4 8 2 3 2 2 23 16 3 0 1 1 4 2 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 0 0 1 0 1 0 0 1 0 0 1 1 0 0 1 1 0 1 0 1 0 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 0 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 2 1 1 2 3 2 1 3 2 2 4 11 5 19 26 16 26 14 7 4 2 1 4 10 38 43 6 2 1 1 2 1 0 2 2 1 0 2 3 19 23 26 6 2 1 2 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 s 1H | 72 71 m 2H | 71 70 d 1H J 17 | 69 69 d 1H J 82 | 66 65 d 1H J 75 | 60 60 d 1H J 164 | 39 38 s 3H | 37 36 ddtd 1H J 33 43 53 60 | 18 17 m 2H | 15 14 m 7H | 9 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(Cc1cccc(OC(C)(C)C)c1)C(O)c1ccc(F)cc1 | ir: 15 37 13 13 4 12 3 8 6 9 3 5 5 8 0 5 2 1 1 2 3 2 1 1 1 3 2 1 1 1 2 9 6 2 1 1 1 3 4 4 1 2 1 2 2 2 13 16 6 8 23 22 2 3 2 0 29 8 5 2 3 6 2 1 1 0 2 1 2 9 6 4 1 2 4 4 1 2 4 4 3 5 3 4 10 7 25 25 58 9 9 3 1 2 1 2 3 4 20 5 5 3 2 2 2 2 2 2 3 5 3 2 3 4 3 4 6 2 3 6 3 7 4 3 4 4 8 5 5 10 6 2 3 5 12 6 2 1 1 5 13 31 6 6 19 7 3 6 14 14 3 2 10 5 2 5 1 0 0 1 2 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 2 2 1 1 2 6 2 1 3 2 2 7 6 14 6 14 12 100 12 5 3 2 4 3 34 18 7 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 72 72 dd 1H J 72 81 | 71 71 m 2H | 70 69 ddq 1H J 10 20 82 | 69 68 ddd 1H J 12 22 73 | 68 67 tt 1H J 9 22 | 52 52 m 1H | 42 40 m 2H | 34 33 d 1H J 53 | 32 31 m 2H | 29 29 ddt 1H J 9 89 130 | 13 12 t 3H J 63 | 12 12 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2nc(C(C)C)[nH]c2-c2ccc(F)c(-c3ccco3)c2)n1 | ir: 6 5 6 4 14 7 8 6 1 4 11 2 3 3 3 8 7 6 3 10 5 7 7 4 5 3 2 4 3 1 5 6 4 6 4 11 3 4 7 4 5 2 61 45 77 44 100 23 7 5 4 2 3 24 54 38 16 2 2 2 1 5 6 6 21 14 6 2 8 3 5 5 3 5 5 8 8 3 22 9 5 12 4 2 1 1 3 3 20 17 8 2 2 6 9 6 7 3 8 4 4 4 2 9 3 13 5 4 1 2 1 2 5 2 6 2 1 2 2 4 10 3 5 7 10 19 19 7 27 10 7 6 6 18 25 18 29 60 23 13 22 18 15 19 18 32 20 14 79 22 6 8 14 19 10 60 24 2 8 4 2 1 0 2 1 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 0 0 1 1 1 0 0 1 1 1 1 2 2 1 2 2 1 1 2 2 5 3 5 5 10 24 20 24 31 90 74 24 13 10 8 2 4 2 2 2 1 1 1 1 1 1 1 2 2 3 4 9 16 9 17 11 21 70 10 7 5 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; 1HNMR: 84 83 dd 1H J 24 38 | 79 78 m 2H | 77 77 ddd 1H J 24 39 82 | 75 75 t 1H J 15 | 75 74 m 1H | 73 72 dd 1H J 81 102 | 68 68 dt 1H J 18 48 | 67 67 dd 1H J 12 48 | 34 33 hept 1H J 56 | 26 26 d 3H J 7 | 14 14 d 6H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1CN(C(=O)OC(C)(C)C)CCC1n1c(C)nc2cc(F)ccc21 | ir: 12 9 15 16 12 22 8 9 9 34 62 23 39 32 20 9 9 13 15 8 14 5 3 4 5 3 2 22 20 11 5 3 3 2 5 4 4 2 6 6 5 5 3 4 4 1 3 7 3 0 3 6 5 0 23 78 22 11 15 10 9 19 25 17 9 4 8 11 37 7 4 7 4 3 4 5 2 2 4 6 5 9 6 4 2 3 7 7 4 5 7 4 1 4 7 6 2 4 5 5 8 3 17 15 33 14 24 12 12 22 44 25 6 9 10 5 5 15 13 14 17 32 70 58 40 12 24 35 15 23 21 18 4 7 8 11 12 19 31 13 11 40 15 4 4 7 38 3 4 6 27 70 49 13 12 5 2 4 3 1 2 4 12 14 3 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 4 3 1 3 5 4 4 6 8 5 3 5 5 6 6 6 11 12 16 25 39 34 32 32 100 31 16 7 4 4 4 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 76 76 dd 1H J 46 83 | 75 74 dd 1H J 22 121 | 73 72 ddd 1H J 22 83 104 | 43 43 dt 1H J 37 46 | 40 39 tdt 1H J 15 30 49 | 39 38 dd 1H J 35 114 | 38 37 ddd 1H J 47 73 117 | 37 36 dd 1H J 35 114 | 34 34 ddd 1H J 47 74 117 | 34 33 d 3H J 14 | 24 24 s 3H | 23 22 dddd 1H J 37 47 73 119 | 21 20 dddd 1H J 37 46 73 119 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C[C@@H](C(=O)O)N(C(=O)c2ccc(-c3ccccc3)cc2)C1 | ir: 2 3 3 3 5 5 9 2 1 4 7 7 9 20 12 14 6 19 40 99 56 23 13 7 10 20 6 7 6 7 7 9 7 10 19 13 15 18 16 15 18 17 22 2 7 4 3 0 1 1 1 1 2 4 7 18 7 20 5 1 3 5 4 5 7 5 1 4 4 22 14 5 15 9 4 5 10 20 21 35 22 8 18 11 8 2 5 6 6 5 7 3 2 3 2 4 8 4 2 4 2 2 1 2 5 2 2 3 1 7 9 12 23 65 3 5 3 2 5 7 4 8 2 5 6 5 8 9 4 10 48 14 8 3 4 4 4 9 5 4 10 11 74 100 37 81 18 9 8 13 11 10 6 4 3 1 1 1 2 0 0 1 0 0 2 1 1 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 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 2 2 1 5 4 4 5 3 2 4 2 7 3 13 13 40 28 46 13 7 8 5 7 5 10 44 17 48 6 3 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 77 77 m 2H | 76 76 m 2H | 75 74 m 2H | 74 73 m 1H | 47 46 ddd 1H J 18 51 70 | 43 43 d 1H J 136 | 42 42 dd 1H J 19 138 | 31 30 dd 1H J 52 152 | 28 27 dd 1H J 70 152 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)CN(CCCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1 | ir: 9 9 6 7 10 16 8 23 20 10 9 5 4 6 6 11 8 5 5 5 4 4 6 5 8 11 5 7 4 6 8 10 15 10 5 4 5 7 9 37 93 8 6 6 6 5 9 6 5 3 6 6 5 4 5 7 15 6 6 6 6 4 8 7 6 10 6 9 18 21 18 6 4 3 5 8 6 8 8 6 4 7 22 11 8 6 12 15 9 27 14 7 7 5 8 6 9 10 15 11 12 9 9 10 10 5 6 5 9 6 8 4 4 4 4 5 5 15 11 9 13 12 9 12 14 7 4 5 5 7 13 9 18 9 20 71 14 6 7 7 8 10 19 35 9 9 6 8 6 0 6 53 2 8 6 2 3 5 4 2 3 5 4 2 4 5 4 3 4 4 4 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 4 6 5 7 7 4 6 5 8 8 6 11 25 29 28 100 23 33 13 5 6 5 6 6 5 4 4 4 4 4 4 4 3 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3; 1HNMR: 88 88 d 1H J 16 | 77 76 dt 1H J 9 18 | 73 72 m 11H | 54 54 d 2H J 7 | 44 43 m 2H | 35 35 d 2H J 8 | 32 32 t 2H J 66 | 26 26 t 2H J 56 | 25 25 s 2H | 18 17 tt 2H J 56 65 | 9 9 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cnn(CCN2CCCC2)c1 | ir: 67 50 41 54 23 23 6 21 10 9 9 8 3 7 3 3 3 4 3 2 4 5 4 4 4 2 2 2 4 3 6 3 4 3 3 4 3 2 2 3 2 2 3 2 2 3 2 2 1 2 3 2 3 2 4 7 3 2 3 3 11 4 6 4 12 18 11 12 8 7 5 3 2 1 2 3 3 3 12 18 7 36 26 59 6 5 18 7 14 11 33 22 3 2 3 4 2 3 2 4 3 2 1 4 7 9 18 8 7 9 3 3 6 3 2 4 4 3 1 4 8 5 3 3 10 7 2 2 3 4 3 7 5 2 3 4 12 5 3 2 1 1 1 1 1 1 1 2 3 8 7 7 23 100 25 6 4 3 2 3 9 59 53 24 4 2 2 2 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 4 4 3 3 3 4 5 7 9 8 3 3 3 4 13 29 3 1 1 1 1 0 1 1 0 0 2 3 7 67 60 10 3 2 1 0 2 2 3 3 22 69 55 11 4 4 1 1 1 1 1 1 3 2 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 71 71 s 1H | 71 71 s 1H | 41 40 td 2H J 8 37 | 29 29 m 4H | 27 26 m 4H | 19 18 p 4H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NN1CCOCC1)c1cc(OCc2conc2-c2ccc(F)cn2)n[nH]1 | ir: 6 5 3 8 9 8 3 3 7 14 14 11 6 4 3 4 4 6 17 23 6 8 5 3 3 4 9 6 7 7 18 9 3 4 5 13 21 5 15 20 2 6 9 5 21 81 83 16 6 0 3 28 12 18 67 65 8 5 9 5 3 2 4 5 3 4 3 2 10 17 14 14 9 14 21 5 1 2 2 6 3 2 2 2 3 2 5 9 8 3 1 2 5 7 4 12 48 16 30 31 4 6 5 5 11 2 4 2 2 4 4 5 3 5 21 4 12 76 1 4 5 12 22 12 6 5 2 12 38 40 9 3 2 2 3 3 3 2 20 64 14 4 6 13 8 14 100 25 25 83 71 20 8 5 4 2 2 2 2 2 5 10 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 2 1 1 2 2 2 2 4 6 7 5 2 2 2 2 4 10 10 10 12 37 41 33 8 2 3 8 2 2 2 2 1 1 1 2 1 3 1 2 5 4 8 13 55 14 27 29 65 21 33 12 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 94 s 1H | 89 88 d 1H J 9 | 86 85 dd 1H J 19 141 | 78 78 dd 1H J 46 86 | 76 75 ddd 1H J 19 86 103 | 64 63 s 1H | 54 54 d 2H J 10 | 37 37 m 4H | 31 31 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(S(=O)(=O)N(CC(=O)N(CC)CC)c2ccccc2)cc1 | ir: 3 2 1 3 3 2 0 4 26 14 1 3 4 5 15 10 22 30 19 2 3 2 2 1 2 5 5 6 8 20 13 8 6 4 4 1 6 2 2 5 5 23 31 10 4 2 7 17 9 20 7 6 5 8 9 79 12 1 2 5 10 3 2 5 9 8 3 17 20 10 8 6 2 1 2 4 1 2 7 3 0 18 6 23 21 6 19 13 36 19 8 3 5 100 13 5 1 0 4 4 2 2 3 1 0 1 2 1 3 6 9 3 1 4 5 3 3 4 8 10 5 3 12 6 7 17 3 2 1 3 2 2 2 2 5 6 3 6 7 2 3 6 8 6 5 23 33 57 15 1 2 3 11 3 1 2 2 0 1 2 13 18 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 2 2 2 2 1 1 2 4 1 2 3 3 3 5 7 10 17 28 96 53 16 10 10 4 2 1 2 1 1 2 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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: 78 77 m 2H | 74 74 dt 2H J 9 94 | 74 73 m 2H | 70 70 m 2H | 70 69 tt 1H J 14 77 | 43 42 s 2H | 34 33 q 4H J 73 | 27 26 qt 2H J 9 72 | 12 12 t 3H J 72 | 12 11 t 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC=C(c1nccc(Cl)c1C)C1CC1 | ir: 5 3 1 4 3 4 5 8 7 2 8 12 24 13 4 5 4 2 2 2 3 2 1 2 3 1 2 3 7 3 3 4 7 7 4 6 14 32 39 23 15 5 7 5 13 18 21 3 3 3 2 5 3 6 5 4 3 1 2 4 16 14 9 8 3 1 4 12 9 11 13 6 7 40 39 11 13 11 4 5 3 6 4 3 2 24 27 20 7 4 13 9 11 20 11 4 4 10 9 11 3 2 3 2 2 2 3 3 37 22 5 3 2 3 3 4 4 6 15 14 10 20 6 12 7 6 11 8 6 10 9 37 31 9 6 2 1 3 3 5 3 3 3 3 3 22 21 18 12 98 100 43 13 1 3 25 40 51 6 3 6 6 3 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 4 4 3 2 2 4 3 3 4 4 24 21 10 12 10 25 68 30 20 7 19 18 7 3 3 5 3 1 3 4 2 2 4 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 84 84 d 1H J 33 | 70 70 d 1H J 35 | 68 68 dq 1H J 9 20 | 37 37 d 3H J 9 | 29 28 pd 1H J 18 64 | 26 25 s 3H | 10 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2 | ir: 18 20 3 15 10 6 14 5 6 4 24 30 10 12 6 7 4 8 57 10 4 1 2 2 2 4 4 5 4 3 6 16 8 4 3 4 2 9 3 2 8 9 11 12 22 9 5 7 9 22 12 18 37 81 18 42 43 11 7 12 4 1 6 11 16 8 21 11 24 27 19 8 6 18 4 15 17 10 3 2 22 5 5 16 27 2 8 13 38 5 11 22 100 5 5 4 4 7 3 17 38 24 77 25 22 10 11 10 0 9 22 7 14 13 14 9 2 10 10 15 13 26 12 32 11 12 8 8 4 9 11 9 2 4 2 1 3 2 4 3 25 10 6 11 37 46 20 6 8 4 10 3 11 5 3 0 2 2 2 3 2 9 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 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 8 1 2 4 3 3 7 6 18 12 37 60 26 19 14 4 4 3 2 3 2 1 1 2 1 1 2 2 1 2 5 6 64 33 7 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 77 m 2H | 76 76 m 2H | 71 71 dq 1H J 9 16 | 71 70 d 2H J 11 | 54 53 d 1H J 95 | 40 39 dp 1H J 60 95 | 37 36 s 2H | 36 36 d 2H J 9 | 32 31 dd 1H J 60 139 | 31 31 m 1H | 29 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O | ir: 3 2 4 3 2 2 1 1 2 2 4 3 7 13 14 11 5 4 4 13 52 28 3 1 2 4 5 8 4 11 23 12 8 7 20 18 12 4 7 3 3 4 1 2 2 1 2 3 1 0 1 1 2 2 3 4 4 1 2 1 1 2 1 3 1 0 1 1 1 0 1 2 1 1 4 3 1 7 23 39 6 3 3 2 3 3 1 1 2 4 3 2 2 2 1 4 6 1 1 5 2 3 1 2 3 9 11 8 4 6 6 6 4 4 9 3 3 4 3 4 3 2 5 2 7 5 4 6 4 8 4 9 1 2 2 1 1 3 2 1 1 1 5 10 60 18 5 1 4 33 5 1 1 1 0 1 1 1 1 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 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 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 2 1 1 1 0 2 1 1 1 2 2 5 5 6 7 16 7 3 1 1 0 1 1 1 0 2 3 45 100 13 1 1 1 1 1 1 1 1 1 1 2 2 15 12 4 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 0 0 0 0 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: 53 52 d 1H J 77 | 45 44 m 1H | 43 43 ddt 1H J 19 39 57 | 37 36 m 1H | 36 35 dddd 1H J 13 28 59 117 | 22 21 m 1H | 21 20 ddddd 1H J 36 54 72 91 108 | 20 19 m 2H | 18 16 m 2H | 15 14 m 1H | 14 14 s 8H | 9 9 m 3H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCC(CC1CC1)N1C=CC(C(F)(F)F)=NC1)c1ccccc1Cl | ir: 1 4 4 9 5 5 3 2 4 2 3 2 3 2 2 3 3 4 9 8 5 23 10 5 6 4 2 4 8 26 15 10 9 6 7 10 6 9 14 10 100 72 45 23 12 7 7 1 6 4 3 2 4 8 4 2 2 4 2 1 4 5 3 3 4 5 3 2 2 5 3 3 3 2 3 1 1 4 6 11 9 6 2 1 4 9 5 16 7 3 3 1 2 4 3 5 4 18 18 7 35 15 5 5 7 4 1 3 16 21 11 4 3 4 5 6 4 2 4 3 6 3 4 2 2 2 3 3 11 7 5 4 27 25 20 12 16 28 5 4 4 2 12 8 19 11 54 31 17 6 14 37 28 6 4 7 5 1 3 23 19 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 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 2 1 0 1 2 1 1 1 2 2 2 3 2 2 1 3 3 4 5 12 8 50 22 18 3 9 7 4 2 2 2 2 2 1 1 1 2 1 1 2 2 2 5 7 6 12 12 16 16 16 5 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 m 1H | 75 74 m 3H | 70 70 m 2H | 61 60 dq 1H J 18 66 | 46 46 dd 1H J 9 93 | 45 45 dd 1H J 9 93 | 37 37 ddd 1H J 48 60 119 | 36 35 ttd 1H J 18 48 64 | 35 34 ddd 1H J 48 60 119 | 18 17 dt 1H J 67 131 | 15 15 dt 1H J 66 131 | 13 12 dt 1H J 64 126 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(OCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)O)c1ccccc1 | ir: 1 1 1 1 1 2 1 2 2 1 5 7 4 14 4 3 14 52 14 7 13 100 48 16 5 6 11 2 2 5 7 7 4 5 3 2 4 1 1 3 11 13 3 1 2 3 1 2 7 3 3 4 23 9 23 8 3 5 1 4 1 0 1 2 1 0 2 7 12 19 4 2 5 3 3 13 32 19 16 25 4 3 3 3 3 3 14 6 4 9 9 2 2 1 1 1 2 1 4 2 1 1 1 1 1 1 1 1 2 1 4 21 2 4 3 5 2 3 2 2 5 6 5 2 2 3 2 2 2 2 1 1 1 1 5 14 1 1 1 2 0 2 7 26 32 11 10 6 1 3 1 4 5 6 2 1 1 1 1 1 2 1 0 0 0 1 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 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 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 1 1 0 1 1 1 1 1 1 1 1 0 2 8 9 9 34 61 15 15 5 1 2 4 4 3 24 32 16 5 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 m 6H | 75 74 m 2H | 74 73 m 5H | 47 47 dt 1H J 9 123 | 46 46 dt 1H J 8 123 | 24 23 dq 1H J 82 147 | 21 20 dq 1H J 82 147 | 11 10 t 3H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(-c2cc(C(=O)Nc3ccc(C=O)cc3)[nH]n2)cc1Cl | ir: 8 6 6 6 3 5 5 5 3 5 15 19 46 18 9 4 4 4 4 7 6 5 5 4 4 3 3 2 2 2 2 2 2 3 3 3 3 6 9 14 20 40 23 80 24 16 8 11 5 25 21 28 34 37 59 89 12 2 4 3 3 2 3 3 2 3 6 16 15 15 3 4 3 5 15 18 10 10 11 6 6 4 5 16 4 5 4 7 4 2 4 5 13 7 3 3 2 6 12 14 18 14 2 10 21 7 7 4 2 2 4 7 6 7 4 2 7 6 4 5 7 8 8 7 10 12 9 14 8 15 7 4 2 3 3 3 4 6 31 23 24 55 33 15 53 52 54 29 19 55 18 38 30 15 21 16 7 3 3 3 4 4 3 64 9 0 3 3 2 0 1 3 1 0 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 2 2 3 2 2 2 2 2 2 3 3 2 3 5 4 14 16 37 95 97 55 25 29 5 8 2 3 4 2 3 2 3 2 2 2 2 3 2 2 5 10 10 32 27 73 100 98 20 14 8 3 3 3 3 2 2 1 4 2 3 2 2 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 s 1H | 78 77 m 3H | 76 76 dd 1H J 22 92 | 75 75 m 2H | 75 74 s 1H | 72 72 d 1H J 90 | 46 46 p 1H J 57 | 13 13 d 7H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2C#Cc1ccc2c(c1)OCO2 | ir: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 4 1 1 0 0 0 1 0 1 0 0 0 0 0 1 3 10 7 3 1 1 1 0 1 0 0 1 0 1 1 2 2 3 1 0 0 2 0 0 0 1 1 2 2 2 1 1 1 1 1 1 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 0 1 2 2 0 2 1 1 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 5 100 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 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 1 2 1 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 2 4 9 11 5 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 2H | 69 69 d 1H J 80 | 59 59 s 1H | 56 56 dd 2H J 41 89 | 47 46 dqd 1H J 7 18 37 | 46 45 dddd 1H J 7 17 27 45 | 42 41 m 1H | 41 40 dd 1H J 20 114 | 40 39 ddt 1H J 18 55 101 | 38 37 m 2H | 33 32 m 2H | 18 17 m 2H | 17 16 m 2H | 15 14 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC(CCN1CC2CCC(CC2)C1)(c1ccccc1)c1ccccc1 | ir: 2 3 2 1 1 1 0 2 1 0 0 3 1 2 0 1 1 1 3 5 1 0 1 1 1 0 0 2 3 0 12 3 7 6 2 1 2 8 2 3 16 22 6 4 4 1 1 1 1 1 1 1 1 0 0 1 1 3 1 5 1 0 1 1 1 0 3 5 6 3 4 4 1 3 3 2 1 3 2 3 2 0 1 3 23 3 1 6 1 1 1 1 2 1 1 1 1 0 1 1 1 1 2 1 2 1 1 2 2 3 3 2 3 3 4 1 2 2 2 2 2 1 1 1 2 2 2 3 1 1 1 1 2 2 5 19 6 2 2 4 3 3 2 8 9 29 4 2 1 1 1 1 2 8 1 1 1 1 1 0 1 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 2 2 1 0 1 2 2 1 5 20 12 1 9 100 26 7 4 1 3 3 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 4H | 74 73 m 4H | 73 73 m 2H | 28 27 t 2H J 70 | 26 25 m 6H | 17 16 m 7H | 14 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2c1ccc(Br)c2F | ir: 34 8 3 5 8 19 20 12 11 7 39 13 8 5 8 4 3 4 4 3 4 4 4 3 4 4 4 4 3 4 4 3 3 4 4 11 5 4 4 4 16 6 4 3 3 4 4 3 5 4 4 9 10 14 100 8 5 6 4 3 4 7 5 3 4 5 3 2 4 4 3 2 4 4 3 3 7 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 2 8 7 7 9 4 4 4 5 3 5 4 3 4 4 11 24 6 6 12 22 7 9 12 8 7 11 8 5 5 5 5 5 33 27 19 15 11 9 23 6 4 5 3 3 4 6 5 16 4 4 3 3 10 6 0 15 14 6 25 6 2 3 4 4 6 45 38 5 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 8 4 4 5 6 4 7 4 4 5 3 7 21 48 9 7 18 29 9 9 4 5 4 5 4 4 4 3 3 4 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 76 75 dd 1H J 49 101 | 72 72 d 1H J 101 | 42 41 t 2H J 41 | 34 32 m 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccccc1F)CCCC3 | ir: 1 1 0 1 2 1 1 4 9 3 1 2 3 5 7 5 3 7 6 10 22 27 55 28 10 5 1 3 2 1 1 2 2 1 2 2 2 1 2 10 9 6 14 30 7 9 3 4 2 1 2 2 1 1 5 3 1 1 1 2 1 1 1 2 1 1 1 7 9 3 5 4 1 2 4 6 6 7 19 20 9 7 6 10 3 3 3 2 2 2 2 4 2 3 3 2 4 2 2 2 1 1 1 2 6 3 3 4 4 7 11 7 1 4 4 7 2 5 10 3 4 4 2 4 3 2 4 2 2 2 1 2 3 3 2 4 4 30 5 8 21 4 10 8 11 11 5 21 3 1 1 2 3 23 1 1 1 1 4 8 3 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 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 4 5 2 2 2 3 6 3 4 6 8 5 6 27 28 3 2 2 2 2 2 3 100 92 6 4 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 m 1H | 75 73 m 3H | 40 39 t 1H J 75 | 31 30 dd 2H J 61 67 | 28 28 m 2H | 26 25 s 2H | 22 21 ddt 1H J 64 74 130 | 20 18 ddt 1H J 64 75 131 | 18 16 m 4H | 16 14 m 2H | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](NC(C)CC(=O)OC)c1ccc(Cl)c(Oc2ccccc2)c1F | ir: 2 3 4 4 6 2 5 4 2 2 1 1 1 1 2 2 2 2 2 1 2 3 2 1 2 2 6 4 6 4 8 6 4 4 6 2 3 5 18 9 55 16 8 5 10 15 9 6 7 23 10 4 2 4 11 4 4 10 2 2 2 4 2 3 10 6 5 10 3 6 5 2 3 10 2 1 3 3 2 3 2 2 1 5 2 1 1 1 1 1 0 1 2 1 1 1 4 5 7 5 3 6 8 5 4 3 2 3 6 5 5 6 10 36 6 5 8 6 3 5 22 10 8 5 7 4 6 8 16 7 6 6 16 20 66 54 7 4 4 3 5 3 30 11 21 19 2 3 3 1 1 12 26 2 2 2 1 1 1 14 2 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 2 1 2 2 2 1 2 5 2 1 2 5 4 2 18 19 13 100 33 9 9 4 4 3 2 1 2 7 3 2 2 2 6 10 23 41 37 24 28 6 4 4 4 3 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 2H | 72 72 d 1H J 81 | 71 71 m 2H | 70 70 m 2H | 40 40 ddddd 1H J 16 27 49 56 64 | 36 36 s 2H | 34 33 m 2H | 26 25 m 1H | 24 22 m 1H | 20 19 dqd 1H J 44 69 129 | 18 17 dqd 1H J 44 69 130 | 12 11 m 3H | 10 9 td 3H J 15 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CSC(Nc2c(F)cccc2F)=N1 | ir: 4 3 2 5 4 3 3 8 8 5 5 6 5 4 6 11 14 37 47 21 7 8 11 6 6 3 2 5 4 2 6 6 4 2 3 5 6 2 3 5 3 3 4 6 3 3 4 41 44 4 13 12 4 1 3 16 3 0 2 5 2 1 3 4 3 1 3 4 2 1 3 4 2 1 4 5 2 1 3 3 2 2 5 3 2 2 3 3 2 2 3 3 6 5 4 5 11 3 4 3 1 2 3 3 4 3 4 3 1 2 4 2 1 3 5 12 29 14 8 12 54 10 6 10 7 4 5 2 1 3 4 2 2 3 5 3 2 4 10 4 3 4 3 2 4 7 4 20 27 5 17 23 100 18 5 2 2 4 6 14 3 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 5 4 4 3 2 4 3 2 3 4 9 5 7 11 7 14 3 4 2 2 4 4 3 2 3 3 2 2 3 3 2 2 3 4 3 7 11 59 35 28 20 6 3 3 4 5 4 3 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 4 2 2 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1; 1HNMR: 93 93 t 1H J 44 | 72 71 tt 1H J 52 78 | 70 69 m 2H | 40 40 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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