Output
stringlengths 5
127
| Input
stringlengths 850
1.64k
| Instruction
stringclasses 1
value |
|---|---|---|
NCC1(c2nc(-c3cccs3)cs2)CCOCC1 | ir: 3 2 3 3 3 4 7 6 17 5 3 4 3 2 2 5 3 2 3 17 3 1 1 2 2 2 1 3 3 11 2 2 3 3 2 9 3 2 5 8 8 6 16 2 3 5 10 7 2 3 29 6 42 34 6 7 3 0 3 3 3 1 3 4 5 3 3 3 2 3 2 3 3 23 18 30 30 4 3 10 7 3 3 4 3 4 7 4 6 4 5 4 2 4 3 3 2 3 3 4 6 3 8 9 7 5 3 4 4 3 4 6 14 5 5 6 9 4 6 14 5 31 14 6 10 12 7 6 16 29 23 8 4 6 12 74 29 7 6 2 1 4 3 2 2 3 3 1 3 8 31 4 1 3 2 1 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 6 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 3 3 2 4 3 4 7 11 17 14 15 10 7 5 3 11 17 36 71 100 49 9 10 18 8 5 1 2 4 2 2 4 4 7 4 9 8 4 4 4 5 1 38 21 2 2 2 2 2 2 1 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 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 76 76 s 1H | 76 75 dd 1H J 16 49 | 75 75 dd 1H J 17 50 | 72 71 t 1H J 49 | 38 38 ddd 2H J 35 61 112 | 37 36 ddd 2H J 35 62 114 | 32 32 t 2H J 64 | 31 30 m 2H | 24 23 ddd 2H J 35 62 157 | 21 20 ddd 2H J 36 62 157 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1Cl)C(=O)N(c1cnccc1C1CC1)CC2 | ir: 18 18 19 18 18 18 19 19 20 18 21 19 20 20 34 21 19 20 19 23 21 24 22 20 27 20 19 17 17 18 19 18 19 19 20 23 23 20 24 24 21 29 22 68 24 25 20 18 18 19 18 19 19 19 21 19 20 19 18 18 21 21 18 18 20 19 18 21 22 42 22 19 21 27 28 20 18 19 18 18 20 21 21 21 19 19 18 20 23 19 18 19 21 25 20 19 20 33 20 25 29 20 28 22 20 18 17 18 25 25 15 100 0 19 26 20 17 19 20 19 18 18 21 21 19 40 23 20 19 19 19 18 18 25 18 20 20 24 19 22 20 19 19 21 19 18 19 21 22 19 21 19 20 52 60 32 19 16 20 35 20 17 57 22 18 19 18 17 18 18 18 17 18 18 18 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 18 18 18 18 20 20 22 26 24 23 64 25 23 19 22 19 18 18 19 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18; 1HNMR: 86 86 d 1H J 14 | 84 84 dd 1H J 14 48 | 78 78 s 1H | 72 71 m 1H | 68 68 t 1H J 9 | 41 40 m 2H | 39 38 s 2H | 31 30 tdd 2H J 9 18 47 | 30 29 m 1H | 14 13 m 2H | 11 10 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)C(=O)c1ccc(Oc2ccc(C(=O)C(C)(C)O)cc2)cc1 | ir: 8 4 7 7 25 17 5 4 4 7 5 2 2 2 2 3 1 2 2 1 3 2 2 1 1 1 1 1 5 7 4 2 3 7 4 3 5 7 27 19 8 6 5 3 2 3 2 2 2 2 2 2 2 4 5 17 37 27 7 2 2 5 3 1 4 2 11 3 3 4 3 1 1 1 2 2 4 9 9 45 9 14 41 5 8 4 5 4 8 8 10 14 8 5 7 6 6 7 6 11 19 30 31 11 5 2 1 1 1 1 1 2 1 1 1 2 1 5 6 7 5 16 4 2 2 6 3 2 3 3 4 3 3 1 1 1 1 1 1 2 6 22 15 3 3 0 1 2 3 26 8 15 6 4 1 1 1 1 1 1 1 1 1 7 0 0 0 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 2 2 2 1 1 1 0 1 2 1 0 2 3 3 6 14 16 13 100 34 9 6 7 7 18 91 98 32 6 2 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 5H | 71 70 m 5H | 36 36 s 2H | 17 17 s 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc(CN(Cc2cccn2-c2nccs2)CC2C[C@H]3CC[C@@H]2C3)n(-c2nccs2)c1 | ir: 4 4 2 2 2 1 1 2 1 1 2 3 3 5 1 1 0 1 1 1 1 1 1 1 0 3 3 3 8 3 3 3 10 4 3 2 4 2 3 3 8 3 4 3 2 8 7 2 15 14 31 18 35 41 45 6 5 2 5 7 5 7 4 6 2 1 2 6 2 2 6 8 13 8 29 11 3 1 3 2 12 4 8 6 13 11 32 11 12 13 16 6 14 6 5 10 18 25 9 27 4 6 4 7 5 21 27 10 21 33 12 10 24 16 2 5 4 4 4 3 3 9 6 6 4 3 8 14 24 15 32 8 1 2 3 6 4 2 2 1 2 0 1 2 1 1 2 5 3 6 15 9 4 2 1 1 1 2 20 11 2 1 0 0 1 2 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 1 2 2 1 3 4 7 30 12 9 7 5 8 10 17 27 51 48 61 63 100 21 11 3 2 1 1 1 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 d 2H J 31 | 74 74 dd 2H J 17 56 | 70 70 d 2H J 31 | 66 65 ddt 2H J 9 19 69 | 64 63 dd 2H J 55 68 | 39 39 dd 2H J 9 132 | 39 38 dd 2H J 9 132 | 28 27 dd 1H J 34 115 | 25 25 dd 1H J 34 114 | 21 20 dddt 1H J 28 40 55 77 | 20 19 ddt 1H J 24 38 47 | 17 15 m 5H | 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)c1ccc(-c2cnc(-c3cccc(C(=O)O)c3)s2)cc1 | ir: 2 3 10 19 3 4 1 4 1 3 3 3 1 4 8 11 16 18 4 5 5 10 53 100 14 5 4 3 3 7 5 88 17 4 5 3 3 3 2 3 4 3 10 11 30 4 5 17 16 9 4 20 10 5 43 4 2 7 5 0 4 4 5 2 3 4 3 1 4 29 7 4 5 3 7 6 27 97 8 2 6 19 9 9 3 12 11 2 5 6 3 3 8 7 15 4 4 3 2 2 4 2 2 3 4 2 2 3 2 2 4 4 3 9 47 4 5 4 4 3 12 10 3 6 6 5 2 4 21 5 7 3 4 2 1 3 3 2 4 25 4 2 4 5 4 24 46 7 12 17 4 4 8 3 2 3 2 2 2 3 2 1 2 3 3 1 2 3 2 1 2 3 2 1 2 7 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 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 5 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 3 1 2 3 2 2 2 3 3 4 4 5 5 8 12 6 35 44 36 39 7 2 4 5 6 7 34 34 4 7 3 2 2 1 2 2 2 2 2 2 2 2 2 3 2 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3; 1HNMR: 85 84 t 1H J 22 | 83 83 s 1H | 82 81 ddd 1H J 12 21 79 | 80 79 ddd 1H J 13 22 86 | 78 77 m 2H | 77 76 t 1H J 82 | 73 72 m 2H | 29 29 tt 1H J 63 73 | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCNC(=O)C(F)(F)F)cc1OC | ir: 16 5 8 3 4 2 2 4 2 2 1 1 2 1 1 1 2 2 5 3 2 4 13 10 12 15 6 5 2 3 2 2 4 24 39 47 37 48 15 16 9 7 6 5 2 4 3 1 0 1 1 2 4 10 13 10 8 7 3 3 9 7 5 16 13 15 17 20 21 13 8 6 4 3 4 2 1 4 4 14 41 5 4 4 1 1 2 8 9 5 16 3 7 1 1 1 3 5 14 27 7 4 1 1 1 2 0 3 3 5 10 13 32 6 7 2 1 2 6 2 10 6 4 6 6 4 9 7 6 3 10 7 7 5 0 2 1 2 3 1 4 4 11 17 19 34 31 81 15 32 28 9 4 16 18 8 4 2 2 1 1 1 4 1 1 1 1 1 0 1 0 0 0 0 0 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 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 2 2 1 0 1 1 2 1 5 4 17 5 42 28 33 15 5 5 1 2 1 1 2 3 1 2 2 0 5 2 1 3 4 5 10 20 70 100 59 27 13 3 4 3 2 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 69 tq 1H J 19 38 | 68 67 d 1H J 83 | 66 66 dt 1H J 9 18 | 66 65 ddt 1H J 9 17 84 | 39 38 d 6H J 22 | 35 34 m 2H | 28 27 tt 2H J 8 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OC(C)(C)C(Br)C1=O | ir: 15 10 8 14 37 19 15 34 24 11 7 14 20 16 12 9 10 6 8 10 9 73 61 13 11 3 2 11 10 5 6 37 12 4 5 11 9 4 7 14 48 2 5 12 8 1 7 27 18 6 6 11 6 0 5 11 7 0 10 13 6 1 8 18 28 5 17 12 4 1 7 10 4 1 8 11 6 17 20 11 6 3 10 9 3 3 11 9 4 6 17 11 7 4 18 19 26 11 13 13 5 8 18 29 18 8 13 9 2 8 15 36 9 76 64 29 12 27 30 26 13 12 14 12 1 10 28 27 42 63 34 15 9 9 9 4 2 9 12 3 3 100 35 77 23 20 10 4 6 10 9 2 4 10 7 2 5 10 6 1 4 10 6 1 5 10 5 1 5 10 5 0 5 10 5 1 6 10 5 1 6 9 4 1 6 9 4 2 6 8 3 2 7 8 3 2 7 8 3 3 7 7 3 3 8 7 2 3 8 7 2 4 8 6 2 4 8 6 1 4 9 6 1 5 9 6 1 5 10 5 1 5 9 5 1 6 9 5 2 6 8 4 2 6 8 4 2 7 8 4 3 7 8 3 3 7 8 3 3 8 7 4 4 8 8 3 4 9 9 4 14 17 12 4 6 11 9 7 9 28 28 21 33 100 80 42 10 10 5 2 7 9 5 2 6 8 4 2 6 8 4 3 6 8 4 3 6 8 4 3 7 7 3 3 7 7 3 3 7 7 3 4 7 6 2 4 8 6 2 4 8 6 2 4 8 5 2 5 8 5 1 5 9 5 1 5 8 5 2 5 8 4 2 6 8 4 2 6 7 4 3 6 7 4 3 6 7 3 3 7 7 3 3 7 6 3 4 7 6 3 4 7 6 3 4 7 6 2 4 8 5 2 5 8 5 2 5 8 5 2; 1HNMR: 46 46 hept 1H J 15 | 14 14 m 6H | 14 14 d 3H J 15 | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc2c(N)nc3cc(OCc4ccccc4)ccc3c2s1 | ir: 2 1 1 1 2 2 1 1 1 1 2 3 1 1 1 1 1 1 1 3 2 2 1 3 4 3 2 2 2 2 2 1 1 1 1 1 1 2 1 3 3 2 1 1 1 1 1 0 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 3 2 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 1 2 1 0 0 0 1 1 2 3 2 2 0 1 1 1 1 1 2 1 1 1 1 1 0 2 1 1 0 1 1 1 2 3 1 1 1 1 3 1 2 2 1 8 2 3 3 13 4 1 2 2 2 3 15 1 1 1 0 0 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 1 0 1 1 1 1 1 1 1 1 1 2 1 2 4 4 6 3 1 1 1 1 0 1 0 1 0 1 0 0 0 1 1 3 5 1 0 0 1 1 0 0 1 1 0 1 100 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 83 | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 73 72 d 1H J 22 | 70 69 dd 1H J 21 83 | 58 58 s 2H | 51 50 t 2H J 9 | 30 29 t 2H J 58 | 18 17 qt 2H J 58 72 | 10 10 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)cc1 | ir: 4 9 4 13 6 13 10 8 9 8 5 7 9 4 9 5 4 3 1 1 1 2 2 2 1 1 1 3 3 2 2 7 8 12 2 1 1 1 2 2 12 3 3 2 1 2 1 0 0 2 1 1 3 7 17 43 7 3 6 2 3 4 2 8 8 2 3 3 6 8 6 1 1 1 2 1 2 4 7 15 11 5 3 3 1 8 6 10 17 13 2 1 2 3 5 2 2 5 1 2 1 1 1 1 1 1 2 2 1 1 3 9 2 9 21 15 9 5 4 7 3 13 11 5 5 2 9 3 5 3 7 15 3 3 8 13 5 5 1 2 3 3 13 9 3 3 6 2 6 18 100 10 4 1 2 3 2 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 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 5 3 1 2 2 1 1 3 6 15 9 20 56 22 25 4 2 2 2 1 26 2 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 72 m 7H | 69 68 m 2H | 52 51 s 2H | 38 37 m 5H | 35 34 ddd 2H J 38 66 125 | 33 32 s 1H | 24 24 ddd 2H J 38 66 137 | 21 20 ddd 2H J 38 66 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 | ir: 3 3 4 9 8 12 6 20 23 4 43 23 13 20 9 6 2 3 1 3 4 3 4 9 0 2 1 0 2 3 5 0 59 13 2 2 1 1 0 2 4 3 2 1 2 10 7 18 21 6 2 1 1 2 2 1 1 3 2 2 3 5 8 2 8 15 8 6 6 9 3 3 3 3 2 2 2 1 3 10 4 4 1 1 6 63 9 100 6 0 2 2 0 1 2 2 2 2 30 60 18 8 26 5 2 4 15 9 2 3 7 4 3 69 19 6 7 11 7 12 10 11 17 14 4 5 7 45 9 11 9 12 5 2 4 3 8 14 8 0 6 11 3 1 1 1 1 0 1 4 11 42 4 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 1 1 1 0 1 1 1 0 1 1 1 1 4 2 3 2 2 4 2 5 4 2 4 11 7 8 27 11 9 27 17 4 1 1 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 81 81 t 1H J 22 | 78 78 ddd 1H J 13 22 82 | 78 77 ddd 1H J 12 21 105 | 76 75 dd 1H J 83 104 | 37 36 ddd 2H J 60 87 121 | 34 33 ddd 2H J 60 88 122 | 33 31 dq 1H J 88 104 | 22 21 m 1H | 20 19 dddd 2H J 60 70 88 117 | 17 16 dddd 2H J 59 70 88 117 | 15 14 s 7H | 14 13 dd 3H J 15 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1[nH]c2ccccc2c1C(=O)C(Cl)c1ccccc1 | ir: 2 2 3 2 2 2 2 3 32 2 0 2 2 1 1 5 3 3 4 2 2 1 0 1 2 1 1 34 2 4 2 3 3 10 4 4 5 7 11 7 4 4 10 35 7 7 3 2 1 0 1 2 1 0 1 2 1 2 2 4 5 2 2 2 1 0 1 1 5 8 5 6 2 1 3 3 1 1 3 2 1 1 2 2 1 1 1 2 4 3 2 2 2 1 2 2 6 6 2 2 1 2 2 2 1 4 21 14 29 21 3 2 1 2 2 1 1 3 5 3 2 4 7 5 3 1 3 2 3 3 3 1 1 4 8 20 9 2 2 1 1 3 14 6 1 3 5 1 1 14 6 4 2 2 9 1 51 4 2 1 2 5 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 2 1 2 1 0 1 2 1 0 1 3 3 4 6 15 14 6 15 100 11 11 7 8 3 3 2 1 3 1 1 1 1 1 1 1 1 1 2 3 3 2 1 2 8 43 21 12 5 4 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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: 95 94 s 1H | 82 81 m 1H | 75 73 m 6H | 73 72 m 3H | 63 62 t 1H J 7 | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O | ir: 2 3 3 2 3 4 8 6 4 5 13 8 7 5 5 4 4 5 4 3 9 12 14 7 8 8 6 3 4 4 8 7 19 11 2 5 3 7 9 14 18 7 14 13 5 14 6 6 17 16 10 7 4 4 5 5 5 3 3 4 3 8 6 6 4 5 3 5 4 6 8 4 6 14 6 18 16 12 17 18 13 6 10 10 8 2 2 3 2 2 2 1 2 2 2 2 9 4 2 2 2 2 1 2 2 3 4 3 3 7 4 4 6 3 2 3 2 3 4 9 9 5 5 7 7 4 5 5 6 5 3 5 16 23 4 5 3 2 3 3 3 6 7 20 11 20 29 22 23 14 27 8 15 15 5 3 2 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 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 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 2 1 1 2 2 1 3 2 2 0 7 2 2 1 2 3 1 1 2 4 3 0 36 100 53 20 7 11 14 6 15 24 9 4 6 12 17 11 17 18 13 4 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 s 1H | 80 79 d 1H J 90 | 68 67 s 1H | 63 63 t 1H J 38 | 51 51 d 2H J 55 | 41 40 dt 1H J 61 89 | 40 39 h 1H J 53 | 33 32 m 2H | 19 18 m 1H | 17 15 m 3H | 13 13 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C(=O)OCC)c1cccc(OC)c1F | ir: 2 5 4 1 2 2 6 6 5 3 3 5 5 5 4 8 2 4 2 2 1 2 3 2 3 4 3 2 5 7 2 1 1 3 3 1 1 2 4 6 2 2 3 3 5 5 10 26 29 10 3 1 1 4 2 2 1 2 1 1 2 4 2 3 2 2 2 2 2 3 4 4 20 32 21 5 7 4 1 1 2 3 3 1 2 1 0 1 2 2 1 3 8 4 3 20 8 5 0 2 3 6 22 6 3 1 0 1 2 1 0 2 3 3 5 2 3 2 1 4 3 7 10 3 3 2 1 4 4 4 8 2 2 1 2 9 11 2 2 4 100 5 8 14 30 31 23 26 13 3 2 2 2 1 1 3 11 5 2 3 3 2 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 2 6 6 4 7 12 6 7 69 62 5 5 13 4 7 3 2 2 2 1 0 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 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; 1HNMR: 72 71 m 2H | 69 68 m 1H | 60 60 d 1H J 24 | 59 58 d 1H J 24 | 43 42 q 2H J 71 | 39 39 s 2H | 13 13 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1cnc(C=O)c(Cl)n1)C1CCC1 | ir: 21 13 16 15 22 14 4 13 25 20 21 100 62 23 9 40 25 15 18 46 35 9 15 18 19 8 7 19 29 10 6 17 16 4 15 21 16 3 14 26 20 7 25 25 14 1 8 20 13 9 20 49 15 0 11 23 16 5 16 32 17 2 25 22 12 1 13 20 9 3 18 19 12 2 14 18 7 3 15 19 11 5 16 19 9 15 36 45 11 10 19 24 24 19 35 27 25 9 21 16 2 10 30 28 28 25 26 14 7 26 42 20 15 14 26 19 5 22 36 32 42 44 34 25 9 23 57 19 9 16 25 16 8 15 34 16 8 18 19 14 14 20 14 24 18 70 30 10 9 18 15 3 9 19 38 8 9 16 22 14 9 19 11 1 8 19 10 1 9 19 10 0 10 19 9 1 11 19 8 2 11 18 8 2 12 17 7 3 12 16 7 4 13 15 6 4 14 15 5 5 14 14 5 6 15 13 4 6 16 13 4 7 16 12 3 8 17 12 2 8 17 11 2 9 18 10 1 10 19 10 1 10 18 9 2 11 17 8 3 11 17 8 3 12 16 7 4 13 15 7 5 13 15 6 5 14 14 5 6 14 14 5 7 15 13 5 7 16 12 4 9 17 12 3 8 17 16 9 15 18 13 5 13 22 18 62 28 21 10 3 11 17 9 3 11 16 8 4 11 15 8 4 12 15 7 5 12 14 7 5 13 14 6 6 14 13 6 6 14 13 5 7 15 12 5 7 15 12 4 8 16 11 4 9 16 11 3 9 16 10 3 10 17 10 3 10 16 9 3 11 16 9 4 11 15 8 4 12 15 8 5 12 14 7 5 12 14 7 6 13 13 6 7 13 13 6 7 14 12 5 7 14 12 5 8 15 11 5 8 15 11 4 9 15 10 4 9 16 10 3; 1HNMR: 79 79 s 1H | 37 36 pq 1H J 15 60 | 32 32 d 3H J 15 | 20 19 m 2H | 19 17 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(C2CN(C)CCC2=O)ccc1OC | ir: 7 6 7 15 7 6 15 7 5 8 10 6 8 8 7 4 3 5 9 13 9 8 7 8 23 7 5 6 14 9 3 2 3 3 3 3 3 4 5 5 12 6 11 7 5 5 3 7 5 2 3 4 5 44 31 0 6 7 5 10 16 7 16 35 9 37 28 16 29 6 7 6 7 8 14 32 17 11 10 36 51 5 4 4 5 12 1 3 38 60 27 9 5 6 6 4 11 26 25 34 7 5 3 4 10 20 20 3 4 4 6 9 24 33 6 5 11 9 16 7 14 9 7 10 19 14 9 12 10 7 12 15 5 6 4 4 3 2 2 4 3 5 13 52 44 14 5 9 9 88 36 9 5 7 9 10 4 1 2 3 2 3 9 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 3 6 5 4 2 3 6 10 8 6 4 2 9 11 12 10 23 28 63 100 18 21 6 6 3 4 2 2 3 3 2 2 2 3 2 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2; 1HNMR: 69 69 m 1H | 69 68 m 2H | 42 41 q 2H J 62 | 39 38 m 1H | 39 38 s 3H | 33 32 dd 1H J 46 117 | 30 29 m 3H | 28 27 ddd 1H J 37 60 141 | 27 26 ddd 1H J 37 60 141 | 23 23 s 2H | 15 14 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1C[C@@H](O)[C@H](COCc2ccccc2)O1 | ir: 7 6 4 4 1 3 1 3 8 7 3 3 4 3 5 1 2 1 2 1 1 3 2 1 2 2 2 2 1 4 1 2 2 1 1 1 1 4 3 7 7 3 3 1 1 1 1 2 1 0 0 1 0 0 2 1 2 1 3 1 1 3 2 3 4 1 2 3 5 3 1 1 3 4 2 2 2 4 10 5 2 6 11 37 34 9 11 21 12 8 4 4 3 4 3 1 2 2 1 1 1 1 1 2 2 1 1 0 1 2 1 2 1 2 2 2 1 1 0 1 1 1 2 2 2 2 0 1 1 1 0 1 1 1 1 4 2 1 0 0 1 0 2 3 1 1 3 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 2 4 3 3 8 13 7 9 2 4 7 26 100 77 36 13 7 3 2 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5H | 56 56 d 1H J 29 | 54 54 td 1H J 31 49 | 49 48 d 1H J 51 | 46 45 m 2H | 43 42 dqt 1H J 17 52 71 | 40 39 dtd 1H J 18 38 57 | 38 37 ddd 1H J 18 38 117 | 36 35 ddd 1H J 18 38 117 | 23 22 dt 1H J 52 145 | 21 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(-c2ccccc2)sc1NC(C)C | ir: 25 20 18 36 20 29 21 20 43 26 30 21 38 30 23 20 20 18 23 19 14 15 17 14 16 20 15 14 26 36 53 19 20 23 28 20 28 33 78 52 60 32 24 29 16 14 13 16 27 14 15 14 13 14 14 14 13 14 17 16 15 17 15 14 17 17 15 13 30 16 14 15 14 20 21 16 16 34 16 15 13 13 48 59 21 15 12 12 14 17 21 14 14 13 25 14 13 13 14 16 20 19 15 13 12 13 13 13 12 14 15 14 36 24 21 20 0 22 14 16 17 13 12 14 16 22 13 16 17 20 14 16 17 15 33 64 17 13 24 15 14 14 20 15 14 14 14 15 21 63 21 21 19 21 85 54 15 15 14 16 14 13 12 12 13 13 12 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 12 13 13 12 13 12 12 13 13 12 13 13 12 12 13 13 12 13 13 14 13 13 14 13 13 13 14 13 13 13 17 19 17 47 22 20 39 25 15 20 17 16 13 14 15 13 14 13 16 13 13 13 14 15 13 14 30 18 21 73 100 41 27 19 22 16 16 15 14 13 16 14 14 14 12 12 12 13 12 12 12 12 13 12 12 12 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12; 1HNMR: 78 78 m 2H | 76 76 s 1H | 75 74 m 3H | 74 74 d 1H J 66 | 43 43 q 2H J 64 | 38 37 dhept 1H J 49 68 | 14 14 t 3H J 64 | 12 12 d 6H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccc(-n4cccc4C(N)=O)c3Cl)c2n1 | ir: 4 8 4 3 5 11 4 4 6 28 4 11 5 12 7 36 5 4 6 11 8 5 6 12 12 15 4 4 4 3 3 4 4 3 4 7 4 7 5 66 15 48 7 6 4 0 12 6 5 4 4 11 23 6 14 2 5 7 3 2 5 4 3 3 6 5 11 8 11 7 13 12 8 5 5 4 5 7 6 10 5 18 7 3 4 4 3 4 3 5 5 5 8 5 12 3 5 4 4 10 4 4 4 4 4 4 5 7 4 3 3 3 8 4 3 3 4 10 3 5 4 3 3 3 3 3 3 5 4 15 6 7 5 20 7 8 8 4 6 5 18 100 21 11 4 37 39 7 5 15 12 14 4 5 4 6 6 5 18 6 5 21 28 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 3 4 3 3 4 5 5 3 4 4 5 9 17 9 8 68 20 19 29 15 8 6 4 4 3 4 3 3 3 3 4 4 7 13 4 3 3 4 3 3 3 3 3 2 4 7 78 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; 1HNMR: 81 80 m 1H | 79 79 m 2H | 78 78 d 1H J 8 | 77 76 d 1H J 19 | 74 74 dd 1H J 16 64 | 74 73 m 3H | 71 70 dd 1H J 13 88 | 67 66 dd 1H J 49 64 | 65 65 s 2H | 65 64 t 1H J 21 | 53 53 s 2H | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccn(CC(C#N)(C#N)CCC(F)(F)F)n1 | ir: 4 17 16 5 3 5 33 34 13 13 0 24 5 2 4 4 2 2 8 12 8 3 9 29 5 4 1 3 3 2 7 12 8 5 7 2 3 5 3 10 11 7 3 9 3 4 3 6 5 9 12 73 100 50 20 14 2 4 4 3 3 2 3 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 3 1 3 7 7 4 14 13 10 32 27 14 19 9 43 21 14 41 68 13 7 18 8 26 12 6 12 6 4 2 6 5 7 2 10 34 55 68 21 31 16 10 7 11 4 6 5 4 8 9 5 10 4 15 25 11 14 5 9 5 10 22 76 23 12 7 8 9 6 29 15 6 3 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 27 2 0 2 0 0 1 1 1 0 1 1 1 0 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 4 7 7 34 21 9 4 4 5 7 16 13 24 10 12 12 19 27 29 24 22 9 12 3 3 4 2 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 0 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 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: 74 74 dt 1H J 9 26 | 66 65 d 1H J 26 | 45 45 d 2H J 10 | 25 24 qt 2H J 73 143 | 21 20 tq 2H J 25 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(C2=CC=CN3CCS(=O)(=O)N=C23)cc1 | ir: 22 5 6 4 2 16 19 5 4 37 17 6 5 10 6 9 6 8 14 12 3 5 11 4 7 5 6 20 10 11 8 1 1 5 6 16 2 6 4 2 11 9 4 1 2 8 11 32 41 5 5 7 10 9 97 28 30 11 8 3 9 9 7 0 4 7 4 1 20 83 24 4 9 11 5 28 13 5 5 4 12 12 4 10 70 5 5 12 58 10 30 13 5 7 2 2 5 5 0 2 8 13 5 4 10 37 16 6 6 5 10 3 5 3 1 6 9 4 22 7 5 5 1 5 10 8 3 5 11 5 13 5 4 2 2 3 3 3 17 40 6 10 16 51 100 8 5 5 5 28 6 8 11 2 2 5 6 8 15 6 3 1 2 5 3 0 2 4 2 0 2 5 2 0 2 5 2 0 3 4 2 0 3 4 2 1 3 4 1 1 3 4 1 1 3 4 1 1 3 4 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 3 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 4 1 2 5 5 7 5 6 4 0 4 8 4 9 73 5 14 58 69 60 33 19 9 6 4 3 4 5 2 1 3 3 2 2 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4; 1HNMR: 80 79 dd 1H J 25 59 | 76 75 m 2H | 73 72 m 2H | 71 70 m 2H | 42 41 m 2H | 35 35 m 2H | 30 29 tt 1H J 63 74 | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCNC(=S)NCCCCC | ir: 3 2 0 2 3 2 1 2 4 2 1 2 3 2 2 3 3 1 1 4 5 12 13 5 6 2 1 4 5 4 12 16 30 24 29 15 5 3 3 5 4 3 2 4 3 1 2 4 2 1 2 3 2 1 2 3 2 0 2 3 2 1 3 5 2 1 2 3 2 1 2 4 2 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 3 1 5 6 4 1 4 5 6 10 7 4 2 1 2 4 3 2 3 7 5 2 4 4 5 2 3 3 2 2 5 6 2 1 3 4 3 3 2 3 2 2 4 6 6 10 8 7 10 100 7 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 3 3 3 3 1 2 2 2 2 5 5 11 4 3 3 2 1 2 3 1 1 2 2 1 1 2 2 2 1 3 3 2 1 3 2 2 4 7 19 20 7 7 6 2 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1; 1HNMR: 65 64 t 2H J 45 | 33 33 td 4H J 45 55 | 16 16 tt 4H J 54 70 | 14 13 m 8H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cccc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)c1 | ir: 13 16 9 7 5 6 10 6 7 5 4 4 3 2 2 2 3 3 2 3 3 9 3 3 2 4 3 5 8 7 4 8 3 3 3 3 10 25 19 3 3 4 2 3 5 4 22 29 1 5 2 0 3 4 4 3 3 3 3 1 3 3 2 1 2 3 5 9 8 5 3 2 2 4 4 5 5 4 2 2 7 19 9 8 15 2 1 1 1 1 2 2 2 3 11 2 2 4 4 11 2 2 4 9 5 2 4 5 4 4 2 3 2 7 9 4 2 6 7 4 3 2 3 3 4 3 45 7 3 3 2 3 5 3 1 1 1 2 2 1 4 5 78 78 4 1 1 2 3 3 4 7 12 17 26 39 9 2 7 28 16 3 5 11 63 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 2 2 3 4 4 6 9 4 8 31 12 6 3 1 2 2 1 1 1 2 1 1 1 2 1 1 5 18 17 4 2 1 1 1 2 2 1 3 6 100 79 7 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 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; 1HNMR: 87 87 s 2H | 73 72 m 2H | 71 70 t 1H J 21 | 68 67 ddd 1H J 14 21 75 | 51 50 ddd 1H J 16 44 73 | 38 38 s 2H | 32 32 dd 1H J 16 145 | 30 29 m 3H | 29 28 ddd 2H J 47 73 118 | 22 21 dp 1H J 46 71 | 20 19 ddt 2H J 46 73 143 | 17 16 ddt 2H J 47 73 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(N2CCN(CCCCl)CC2)cc1 | ir: 5 3 2 1 4 2 3 1 2 1 1 2 3 3 6 3 3 1 1 1 2 8 4 1 1 1 0 1 2 2 5 7 4 3 5 3 3 3 1 2 2 2 4 6 9 6 5 4 3 2 4 7 11 8 100 27 19 17 15 27 36 18 9 5 6 5 9 7 6 14 5 7 2 1 2 2 2 5 5 14 16 19 41 46 15 13 8 7 9 9 8 1 2 2 8 4 11 6 11 13 14 29 20 11 3 7 0 2 2 2 0 4 2 4 5 5 5 1 5 2 1 2 2 1 1 2 1 2 2 3 3 2 4 2 3 3 1 1 1 1 1 3 3 2 1 1 3 4 55 44 20 7 17 9 6 1 1 2 1 0 1 0 9 6 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 2 7 3 5 4 2 2 1 2 2 5 8 14 24 54 76 42 6 6 5 3 1 2 5 3 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 69 m 2H | 69 69 m 2H | 37 36 t 2H J 39 | 33 32 m 4H | 28 27 m 4H | 26 26 t 2H J 51 | 19 19 tt 2H J 39 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1[C@H](C)CN(C(=O)OCC)C[C@@H]1C | ir: 7 4 4 6 8 11 0 17 7 13 8 5 4 3 3 4 4 4 7 9 26 5 3 4 4 3 3 4 4 3 4 5 4 3 3 4 4 3 4 5 7 3 4 4 4 5 6 5 6 7 4 5 5 4 4 5 4 4 4 5 4 3 6 6 4 4 4 4 3 3 4 6 6 6 5 6 5 4 4 6 4 4 4 11 10 5 4 4 3 3 4 5 14 7 7 21 17 4 5 5 7 8 6 5 3 5 8 7 5 11 7 7 12 8 8 6 4 12 7 15 15 13 9 7 6 4 4 5 6 10 19 5 5 7 6 10 6 7 9 7 10 7 5 3 3 4 4 3 3 5 5 100 4 4 3 4 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 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 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 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 6 5 5 4 4 5 5 4 5 6 6 5 5 7 19 30 6 5 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 3 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 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 41 40 q 2H J 66 | 38 37 dd 2H J 26 106 | 34 33 dd 2H J 55 106 | 30 29 dtdq 2H J 26 51 77 103 | 26 25 dt 1H J 62 121 | 25 24 dt 1H J 61 121 | 16 14 m 2H | 12 12 t 3H J 66 | 11 11 d 6H J 79 | 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. |
COc1cccc2cc(CO)c(-c3cccc(F)c3)nc12 | ir: 1 2 2 2 1 3 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 5 3 30 9 2 2 4 3 2 2 1 1 3 6 100 21 13 28 4 2 1 8 3 3 0 1 2 1 1 1 5 7 2 2 4 4 2 3 4 8 9 5 3 3 5 5 4 4 6 4 5 5 7 4 87 35 23 12 4 8 1 9 4 6 1 3 1 0 1 2 3 1 2 7 1 0 1 6 11 0 2 2 1 2 1 2 1 0 2 2 1 5 4 2 2 2 2 3 2 21 12 3 2 2 2 2 1 7 19 6 1 2 15 5 5 14 3 3 1 6 28 3 1 1 5 1 0 3 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 1 2 2 2 0 2 3 2 1 4 6 10 90 38 16 5 2 2 5 3 13 17 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 dq 1H J 6 21 | 77 76 dddd 2H J 11 22 29 86 | 76 75 m 1H | 75 74 m 2H | 72 71 m 2H | 50 49 dd 2H J 8 61 | 47 46 t 1H J 61 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2nc3cc(N4CCNC(=O)C4)ccc3cc2N)C1 | ir: 4 7 3 2 2 5 7 3 5 5 3 3 8 5 3 7 13 16 13 18 43 9 19 23 7 29 18 19 55 12 9 4 4 2 3 7 15 13 8 5 6 1 6 5 4 18 20 32 9 21 9 14 3 7 4 7 6 2 3 13 7 12 22 40 75 100 13 26 40 10 4 12 11 6 26 19 5 5 3 1 6 8 23 18 14 22 9 9 6 3 5 7 11 7 5 6 4 10 6 5 6 2 3 7 6 8 12 6 6 3 6 20 9 8 7 6 4 3 2 10 6 2 3 9 13 10 5 6 7 9 22 53 21 19 13 15 11 12 26 18 2 3 4 10 6 4 9 6 2 4 6 8 20 42 29 11 10 13 9 38 58 20 10 4 2 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 0 2 3 2 2 2 3 3 3 3 4 5 4 12 16 12 8 3 2 2 0 1 1 1 2 2 2 3 7 5 10 9 11 15 5 7 41 50 40 31 18 15 7 5 17 69 12 3 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 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; 1HNMR: 93 93 s 1H | 87 87 d 1H J 13 | 82 82 dd 1H J 14 48 | 79 78 m 2H | 77 77 d 1H J 24 | 71 71 dd 1H J 22 81 | 69 69 d 1H J 48 | 65 65 t 1H J 32 | 65 65 s 2H | 41 40 s 2H | 36 34 m 7H | 34 33 dd 1H J 40 125 | 33 32 m 1H | 32 31 dtddd 1H J 14 30 42 68 109 | 19 18 m 2H | 16 16 d 2H J 69 | 16 15 m 1H | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC(C)(C)C(=O)CC1C(Cl)c1ccccc1 | ir: 10 10 10 10 10 10 11 11 10 11 12 12 11 10 11 11 11 13 11 15 10 11 11 10 11 11 11 10 10 11 15 14 20 14 12 10 10 13 13 3 100 0 11 15 11 8 10 12 12 9 10 12 11 10 12 14 11 10 12 11 11 10 12 13 11 10 11 12 12 12 11 12 11 10 11 11 11 10 15 13 28 12 11 10 11 11 11 13 18 11 12 13 12 11 11 12 11 12 13 13 10 13 12 13 12 12 12 12 12 11 12 11 11 12 14 13 15 12 14 14 13 14 27 13 12 11 12 12 13 13 11 12 11 12 23 39 12 11 10 11 12 9 14 26 19 15 15 11 10 11 11 11 15 11 11 10 10 11 11 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 11 10 10 11 11 11 11 12 11 11 12 12 13 12 13 14 12 15 14 15 28 26 17 59 17 15 12 13 11 11 11 11 11 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 74 74 m 2H | 74 72 m 4H | 47 47 dd 1H J 9 53 | 28 27 m 2H | 25 24 m 1H | 20 19 m 2H | 17 16 m 1H | 12 11 s 2H | 11 10 s 2H | 10 9 dd 3H J 13 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCOc1c(OC)ccc(C(=O)NCCc2ccncc2)c1CCO | ir: 5 4 4 4 3 4 5 4 4 6 2 10 16 8 6 8 14 4 8 19 24 25 19 24 19 14 8 8 28 5 5 7 9 8 6 13 31 10 11 6 19 10 13 24 21 7 4 5 3 3 4 5 4 7 9 7 3 4 4 6 5 0 4 25 2 2 3 6 6 3 9 5 9 9 30 4 4 4 4 2 2 3 3 3 5 3 4 3 4 14 5 4 13 21 20 23 28 24 46 23 10 6 5 4 5 4 3 5 6 9 9 7 4 6 6 3 2 3 7 11 9 7 10 6 11 7 8 9 9 7 27 24 8 8 6 6 2 3 4 8 12 73 9 17 23 19 23 25 57 9 4 4 4 10 17 2 2 3 3 17 16 8 4 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 3 3 4 2 6 3 4 4 4 4 4 5 7 11 24 2 17 43 11 16 27 100 52 14 9 6 3 3 3 3 3 3 2 2 5 4 3 4 4 9 29 37 25 6 9 4 3 4 4 3 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 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 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 85 85 m 2H | 74 73 t 1H J 49 | 73 72 d 1H J 88 | 71 71 dq 2H J 9 37 | 68 67 d 1H J 86 | 41 40 t 2H J 58 | 39 38 q 2H J 59 | 39 38 s 3H | 36 35 q 2H J 52 | 31 31 t 2H J 60 | 29 29 tt 2H J 9 52 | 20 20 t 1H J 59 | 18 17 tt 2H J 57 73 | 15 14 m 4H | 9 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC(=O)Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2 | ir: 5 2 2 5 6 6 9 6 7 5 6 4 5 2 1 3 4 5 9 2 2 4 3 11 12 7 5 15 6 17 10 7 5 17 23 15 13 25 48 10 6 8 4 4 2 5 7 10 5 6 3 11 40 25 26 3 4 4 2 2 4 2 8 8 15 19 20 22 10 2 4 4 4 5 8 6 4 4 9 42 10 5 1 5 6 4 4 2 2 5 11 8 20 11 19 5 5 10 4 11 4 8 15 2 3 1 2 5 3 2 3 4 12 17 19 10 6 10 22 23 11 7 2 8 6 4 13 9 9 3 6 4 2 5 8 4 2 2 3 6 5 5 4 17 46 100 56 38 35 8 10 5 8 7 5 3 1 0 1 1 1 0 2 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 7 1 6 5 4 4 8 21 36 10 29 35 36 34 7 2 3 4 1 1 1 1 1 1 1 2 3 2 3 4 4 9 5 13 31 19 50 8 9 4 4 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 0 0 0; 1HNMR: 73 72 dd 1H J 24 82 | 71 71 m 2H | 70 70 d 1H J 71 | 46 45 s 2H | 39 38 dp 1H J 58 70 | 30 29 t 2H J 63 | 29 28 m 4H | 27 27 t 2H J 64 | 24 23 s 2H | 12 12 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=NCCSCc1ncccc1OCCO)NC#N | ir: 9 13 24 5 10 14 22 10 12 14 4 14 15 13 13 12 4 8 7 18 8 3 9 8 8 9 7 11 4 6 8 9 10 12 12 21 13 16 8 6 18 9 6 7 4 2 12 4 6 3 5 5 3 3 4 2 2 1 2 2 2 4 19 3 3 1 3 5 5 8 9 3 3 3 10 7 6 6 3 3 3 2 3 11 18 6 10 80 25 10 8 8 17 16 5 2 4 2 2 1 1 2 1 2 1 4 3 8 12 3 5 3 3 1 2 1 5 4 3 2 8 7 9 4 10 13 6 4 7 5 8 4 22 8 6 7 17 12 12 19 6 52 50 17 6 20 8 8 2 3 10 18 51 13 47 10 4 2 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 1 2 1 16 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 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 2 3 4 3 2 2 1 1 2 9 10 3 5 30 15 3 3 2 1 2 7 19 16 1 2 2 1 3 1 4 2 2 6 6 8 5 14 46 100 50 20 18 6 4 3 2 2 1 2 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 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 21 43 | 71 70 dd 1H J 42 79 | 69 68 dd 1H J 21 80 | 66 65 s 1H | 61 60 q 1H J 36 | 42 41 t 2H J 47 | 39 39 s 2H | 38 37 dt 2H J 46 62 | 36 35 t 1H J 62 | 35 34 t 2H J 65 | 31 30 t 2H J 65 | 29 28 d 3H J 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)NC=O | ir: 4 3 4 3 2 7 21 7 2 6 28 13 4 5 4 4 2 3 5 4 3 4 4 3 7 19 7 81 42 6 5 4 5 7 8 11 4 4 4 2 3 4 3 2 3 4 3 2 4 6 3 2 3 6 5 2 3 4 3 2 3 4 7 3 3 4 3 2 4 12 14 14 15 7 16 10 6 4 3 3 4 4 2 3 12 9 3 2 3 3 2 2 4 4 4 6 8 5 3 4 4 4 1 4 29 59 3 4 6 27 21 7 4 5 6 8 12 10 7 16 25 74 47 19 10 7 9 11 9 6 3 4 3 3 3 3 3 5 5 6 19 34 50 19 80 13 9 5 5 2 3 3 3 3 7 33 10 0 2 5 3 1 2 5 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 3 4 3 1 3 4 2 2 3 4 3 2 3 4 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 2 4 7 3 3 4 5 3 3 4 4 7 12 8 5 7 12 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 4 4 5 10 17 11 10 43 100 70 15 4 2 4 4 3 3 3 3 2 2 3 3 2 3 4 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3; 1HNMR: 82 81 dd 1H J 18 71 | 75 75 dd 1H J 71 88 | 43 43 dqd 1H J 18 64 91 | 37 37 s 2H | 13 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(Nc2nc(Cl)c(Br)c(NC(=O)c3ccccc3)n2)cc1 | ir: 0 3 4 4 3 4 6 12 4 6 7 12 6 9 9 12 7 7 13 6 6 7 9 5 3 4 4 3 5 5 8 5 10 41 11 36 23 18 9 10 4 5 7 2 4 3 4 6 5 7 6 10 11 37 14 15 28 26 21 8 5 3 4 2 4 4 3 2 5 7 3 2 2 3 2 2 5 4 4 3 3 3 4 3 3 4 3 2 4 3 2 2 3 2 1 2 4 3 2 8 11 3 2 4 7 6 0 3 21 3 1 2 3 3 1 2 3 13 3 2 4 2 3 4 3 2 3 3 4 2 2 3 4 2 9 4 4 7 1 3 17 29 17 12 12 16 18 43 22 14 57 100 32 10 8 11 4 3 2 3 3 6 16 6 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 5 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 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 2 1 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 2 5 11 13 37 16 12 6 2 3 4 5 3 3 3 2 1 2 3 2 2 3 3 3 5 5 7 10 56 51 72 10 8 5 4 2 3 3 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 90 90 s 1H | 85 85 s 1H | 80 80 m 2H | 76 76 d 4H J 11 | 75 75 m 1H | 75 74 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1 | ir: 1 1 1 2 2 2 1 3 2 5 6 6 10 11 6 4 13 9 8 35 100 50 22 3 4 5 5 1 2 2 2 0 2 2 3 3 1 3 2 3 3 2 9 33 52 14 15 2 3 8 2 2 1 3 4 3 10 16 7 5 2 1 1 0 1 1 1 0 1 3 2 3 4 9 7 5 10 8 9 5 3 4 2 5 10 7 7 6 3 3 2 2 8 2 9 2 3 3 3 3 3 6 12 5 4 8 0 1 1 1 0 1 1 0 0 1 1 1 2 4 2 2 1 2 3 2 5 2 2 2 1 1 1 1 2 4 10 4 9 3 2 1 8 12 12 3 5 7 6 9 9 7 23 34 13 17 2 1 1 3 3 2 9 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 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 1 0 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 5 16 23 14 8 3 2 3 1 2 3 13 46 11 7 2 3 1 0 1 1 1 2 2 8 10 19 17 6 7 5 2 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 90 90 d 1H J 31 | 81 81 s 1H | 77 76 ddd 1H J 14 35 87 | 75 75 m 2H | 73 72 dq 2H J 9 75 | 71 70 m 2H | 70 69 m 1H | 34 34 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cc2c(F)cccn2c1-c1ccccn1 | ir: 7 28 17 11 21 19 19 29 33 17 15 28 34 25 13 9 6 16 20 10 8 9 10 6 14 9 14 14 7 8 6 6 10 7 9 2 3 17 23 27 22 1 3 6 7 8 16 78 42 6 5 7 7 16 23 13 6 7 4 5 4 2 13 8 5 23 18 9 5 4 10 8 23 26 20 11 15 5 6 10 10 5 18 7 6 14 8 17 48 44 15 35 92 42 49 42 18 7 9 6 5 5 8 8 2 2 5 14 13 8 5 3 2 2 4 2 1 3 4 3 3 5 9 7 13 9 7 3 3 4 8 18 11 6 5 19 18 9 10 12 15 8 5 11 45 19 24 10 7 5 4 5 6 5 53 32 8 5 6 100 11 17 4 0 3 5 3 0 2 4 3 1 3 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 2 3 2 2 3 2 2 2 3 2 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 3 2 3 4 3 3 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 1 2 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 3 3 2 3 3 2 2 2 3 2 2 3 5 4 3 3 4 3 2 6 9 11 5 29 84 90 76 50 8 23 22 34 28 20 18 5 5 4 4 3 3 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 90 89 dd 1H J 16 65 | 87 86 dd 1H J 16 40 | 79 79 dd 1H J 14 67 | 77 76 td 1H J 16 68 | 74 73 m 1H | 73 73 m 2H | 67 67 dt 1H J 10 39 | 49 48 dd 2H J 8 53 | 46 46 t 1H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(Cl)c2ncn(C3CSC(CO)CO3)c2n1 | ir: 7 8 2 12 4 6 6 6 8 2 2 3 2 5 2 3 5 4 2 7 11 9 46 6 9 11 7 30 11 9 3 5 5 2 5 2 3 4 6 6 7 32 51 19 8 3 6 4 6 8 1 2 3 2 1 0 2 3 5 4 3 3 2 1 2 3 2 0 1 3 2 4 11 5 2 2 2 3 4 2 5 3 5 4 4 5 14 10 21 38 11 7 15 10 4 2 3 6 1 3 6 9 15 6 3 9 3 8 1 6 5 2 4 4 3 2 1 6 2 3 1 2 3 3 43 11 0 2 2 2 1 3 3 3 6 2 3 3 3 3 3 3 4 6 26 68 80 34 7 7 4 96 6 22 9 100 5 2 2 1 1 1 1 0 1 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 2 2 2 3 1 3 2 7 5 5 4 3 1 0 1 1 1 1 1 2 2 15 13 0 2 1 2 2 1 1 6 12 12 4 2 2 1 1 1 1 2 2 3 9 25 5 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 s 1H | 61 61 m 1H | 57 57 s 2H | 41 40 dd 1H J 30 98 | 39 38 m 2H | 36 36 ddd 1H J 39 54 108 | 34 34 dd 1H J 25 129 | 32 31 dd 1H J 24 130 | 31 30 tt 1H J 30 40 | 24 24 t 1H J 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc2c(c1)CCNCC2 | ir: 2 1 0 1 0 5 16 1 3 1 1 3 12 12 1 1 0 2 3 17 37 3 2 1 1 2 2 3 7 1 2 3 7 6 61 69 5 8 44 59 14 7 2 1 2 23 70 9 6 2 3 6 24 18 20 14 2 3 2 3 9 4 4 28 5 11 12 11 25 8 8 2 1 1 4 2 1 1 1 1 1 5 1 1 1 1 13 1 2 1 3 10 3 11 7 3 5 2 3 2 1 1 1 0 1 1 1 3 5 5 8 6 19 30 27 56 40 37 43 20 25 9 5 11 6 6 15 59 30 19 10 10 15 8 8 3 4 1 1 1 1 3 25 2 2 1 2 2 9 39 3 0 8 12 2 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 1 1 3 2 4 1 2 3 3 1 3 5 9 10 12 43 42 51 11 3 4 2 3 2 2 1 1 2 2 5 2 3 7 8 19 84 100 96 9 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; 1HNMR: 73 72 dd 1H J 23 85 | 72 71 dt 1H J 9 20 | 70 70 dt 1H J 8 85 | 30 29 dddd 4H J 7 46 57 102 | 29 28 m 4H | 23 22 p 1H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCC(O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | ir: 1 1 2 2 1 1 2 1 3 2 1 4 5 3 2 2 1 1 2 1 3 2 1 6 2 2 1 2 1 3 2 2 2 1 2 1 0 1 0 0 2 14 1 12 4 0 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 2 1 1 2 1 0 1 1 3 9 9 2 4 2 4 2 3 3 8 2 3 2 1 2 3 2 1 3 3 1 1 1 0 0 1 1 1 1 0 0 0 1 1 1 2 1 3 2 1 1 0 0 0 0 0 0 0 0 0 0 6 2 4 1 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 2 28 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 0 0 1 1 1 3 6 4 2 100 8 2 0 1 0 0 0 0 0 1 0 1 0 0 1 1 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 s 1H | 83 83 s 1H | 76 75 t 1H J 71 | 62 62 ddt 1H J 8 15 39 | 55 54 d 1H J 62 | 54 53 t 1H J 45 | 52 52 d 1H J 46 | 45 44 m 2H | 43 43 t 1H J 55 | 42 41 dtdd 1H J 8 18 39 85 | 40 39 tdd 1H J 16 27 33 | 39 38 dddd 1H J 18 36 46 123 | 38 37 m 2H | 36 35 m 2H | 35 35 ddd 1H J 47 55 124 | 34 33 ddd 1H J 56 70 147 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(NC(=O)CN)CC3)c2n1 | ir: 2 4 5 2 2 1 1 2 3 2 1 3 4 3 4 4 2 2 1 2 3 3 3 2 2 3 2 5 3 5 9 12 7 5 7 7 7 4 3 5 4 1 3 5 4 16 4 3 3 0 8 14 6 8 9 14 15 2 3 3 3 3 6 12 6 6 9 5 7 4 6 6 14 8 35 5 4 5 4 2 2 3 4 8 12 14 9 6 2 2 1 2 4 4 8 7 5 7 3 26 12 1 1 2 4 4 4 3 8 5 3 1 3 2 4 2 3 2 2 5 3 2 4 9 6 15 8 6 3 3 5 4 5 6 8 20 17 4 8 7 2 2 4 2 8 15 34 63 11 15 4 6 6 7 6 4 9 10 2 1 7 2 1 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 2 1 2 2 4 2 2 3 5 11 9 37 22 9 3 2 1 1 2 4 1 1 3 3 5 9 12 13 15 4 9 14 19 100 27 46 10 5 3 2 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 85 85 s 1H | 83 83 d 1H J 65 | 80 79 d 1H J 67 | 79 78 d 1H J 86 | 78 77 m 1H | 74 74 t 1H J 85 | 71 71 d 1H J 20 | 71 70 dd 1H J 11 82 | 70 69 dd 1H J 22 86 | 60 59 d 1H J 79 | 45 45 t 2H J 61 | 42 41 t 2H J 49 | 37 35 m 8H | 34 33 m 5H | 20 19 dddd 2H J 45 58 86 129 | 16 15 dddd 2H J 45 58 86 129 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C1CC(=O)N(CCCCCCCCC)C1=O | ir: 12 3 2 1 1 1 0 0 1 0 0 0 2 1 1 1 2 1 0 1 1 0 0 2 2 0 0 1 1 2 1 2 2 1 0 1 2 0 1 9 16 14 11 3 7 2 2 0 1 1 1 1 3 3 3 1 2 0 1 1 1 1 1 4 1 1 1 2 1 2 1 2 4 6 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 1 3 2 0 2 3 4 0 2 2 2 2 2 3 3 1 3 3 8 19 7 2 1 2 6 5 0 0 1 2 7 3 5 5 1 2 2 2 1 1 1 1 0 0 1 1 3 15 3 2 1 4 100 15 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 2 2 2 3 1 1 2 4 1 1 3 10 5 2 1 1 1 1 4 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 57 57 dt 1H J 11 22 | 55 55 dt 1H J 10 22 | 39 38 t 2H J 64 | 35 34 d 2H J 11 | 17 16 p 2H J 66 | 13 12 m 12H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1C2CCC1CC(N1CCC(Nc3ccc(F)cc3)CC1)C2 | ir: 11 13 16 11 8 6 3 9 18 38 11 2 2 6 12 10 19 14 6 4 3 9 5 3 2 3 2 3 2 2 1 1 1 2 1 1 5 2 2 1 1 1 1 1 1 1 1 1 1 2 3 8 6 1 8 36 32 14 5 0 3 1 9 1 2 2 2 0 2 5 8 4 5 3 5 14 4 4 2 2 1 2 2 2 3 16 10 41 6 9 6 2 2 2 1 2 2 3 2 1 3 3 3 19 15 35 14 17 12 15 7 3 2 5 3 5 4 6 2 3 3 3 6 5 11 5 3 4 4 3 12 5 4 36 10 3 8 7 17 17 70 17 3 3 2 2 3 6 41 100 19 21 8 5 4 2 5 1 1 2 1 1 5 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 3 3 4 8 5 7 5 2 6 4 7 9 26 14 13 12 26 19 9 6 2 2 3 1 2 1 1 0 1 1 1 1 1 3 1 7 18 22 22 73 10 9 8 3 3 2 4 2 2 2 2 3 9 2 3 2 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 70 69 m 2H | 69 69 m 2H | 42 41 q 2H J 66 | 41 40 m 2H | 38 38 dp 1H J 46 75 | 35 35 d 1H J 77 | 31 30 p 1H J 68 | 28 27 ddd 2H J 59 85 126 | 27 26 ddd 2H J 57 84 126 | 21 19 m 6H | 19 18 m 2H | 18 17 m 4H | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(C)C | ir: 0 5 6 2 0 1 2 1 0 1 2 1 0 1 2 1 5 6 3 4 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 12 36 7 22 53 0 3 43 1 2 3 4 7 6 12 3 2 2 2 3 4 1 2 4 2 1 2 3 2 0 2 2 2 2 4 7 8 4 7 16 2 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 2 2 1 1 3 4 6 13 14 6 3 8 19 12 6 5 3 14 18 21 16 10 9 4 4 3 4 3 5 8 2 4 5 11 6 5 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 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 1 1 1 4 2 2 1 2 2 1 1 2 2 2 2 4 4 9 5 4 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 3 1 0 13 73 20 21 100 7 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 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 0 1 2; 1HNMR: 31 30 dhept 1H J 51 68 | 27 26 qd 2H J 45 55 | 12 11 t 3H J 56 | 11 11 d 6H J 51 | 11 10 dt 1H J 45 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(NC(=O)CCn2cnc3ccccc32)cc1 | ir: 0 12 16 10 2 2 1 3 8 6 3 3 4 4 9 32 26 5 5 4 1 6 5 5 3 7 10 9 7 6 5 5 7 12 13 13 6 13 52 16 55 45 86 64 16 9 5 2 11 9 10 33 9 39 57 54 50 16 17 9 4 11 25 10 3 4 2 3 6 3 16 2 4 29 4 6 2 0 2 1 1 1 2 1 1 1 2 4 2 2 6 4 3 2 3 9 18 6 4 38 19 15 23 17 55 12 4 2 1 2 2 4 14 22 10 11 8 6 7 4 8 15 9 8 17 8 6 6 12 9 5 13 9 9 4 3 3 1 17 7 4 2 10 42 60 43 65 9 19 7 44 25 100 89 39 23 11 3 5 3 1 7 4 17 6 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 0 1 1 1 1 1 1 1 1 2 1 2 2 3 2 4 5 6 1 3 2 2 3 12 8 59 28 31 99 39 26 14 5 7 2 5 2 2 3 2 2 2 2 1 1 2 2 5 4 10 25 55 51 22 15 5 5 1 3 3 1 1 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 s 1H | 81 80 t 1H J 9 | 78 78 m 1H | 75 75 m 2H | 75 74 m 1H | 74 73 m 2H | 73 72 m 2H | 45 44 td 2H J 8 65 | 28 28 t 2H J 65 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=C(c2ccnn2C(C)C)CCOC1 | ir: 12 15 13 24 10 17 17 23 39 31 22 8 4 7 14 5 11 17 9 5 11 2 2 5 5 7 14 11 4 3 3 4 2 8 20 8 27 18 3 0 1 42 2 4 3 1 2 5 6 21 2 13 7 13 4 9 4 8 11 4 2 3 9 4 2 2 2 10 6 2 10 28 17 14 74 9 21 10 3 2 4 4 7 12 13 24 17 3 3 8 14 30 19 11 2 3 21 45 7 3 3 3 4 3 2 6 9 21 21 4 7 26 25 14 25 20 36 24 8 16 39 10 21 7 8 21 11 14 10 14 29 82 1 6 16 17 9 32 86 76 18 8 6 3 1 5 6 8 5 6 6 13 49 18 2 3 3 2 1 1 14 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 2 1 2 2 3 8 5 6 3 4 7 7 10 4 6 6 10 6 16 21 78 11 13 4 9 100 28 24 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 d 1H J 42 | 64 64 d 1H J 42 | 49 48 hept 1H J 48 | 42 42 t 2H J 10 | 42 41 q 2H J 71 | 38 37 m 2H | 30 29 ddt 2H J 11 45 54 | 15 14 d 6H J 46 | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CN(C)CN(c2nc3ccc(Br)cc3s2)C1=O | ir: 3 5 9 18 16 27 27 6 4 7 10 10 32 25 11 6 3 9 15 9 5 6 5 4 3 9 7 3 4 6 5 3 6 7 7 8 48 19 15 6 8 10 21 100 56 10 15 11 13 28 7 5 5 16 53 20 12 32 6 6 6 4 5 5 4 3 17 21 6 8 4 5 5 6 4 8 19 7 4 10 27 8 11 21 38 46 9 15 36 6 28 9 5 6 22 9 4 6 7 10 14 5 7 11 8 11 5 5 6 5 6 5 11 12 7 8 11 8 13 7 13 6 9 10 7 11 7 7 26 8 9 5 7 6 7 5 5 7 7 5 4 15 74 9 36 50 4 9 31 14 29 24 7 0 87 6 6 4 5 6 22 5 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 4 4 5 4 4 5 4 4 4 5 4 3 5 5 5 4 4 6 5 7 6 5 5 6 6 6 6 12 36 17 94 8 11 20 24 5 5 5 4 3 4 5 5 6 5 4 4 3 4 5 4 3 4 5 4 4 4 4 4 4 4 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 5 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 3 4 4 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5; 1HNMR: 79 78 d 1H J 23 | 75 74 d 1H J 78 | 74 73 dd 1H J 21 78 | 49 49 s 2H | 42 42 s 2H | 35 34 q 2H J 76 | 25 25 s 3H | 12 12 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1cccc2c1CCS2 | ir: 4 3 2 3 2 2 2 2 11 5 5 3 7 5 2 3 3 7 5 4 3 5 3 6 14 7 2 3 3 2 3 3 3 3 3 5 5 8 16 9 9 6 3 5 3 5 100 22 16 2 4 3 3 7 4 2 3 3 2 3 4 6 5 7 5 5 3 6 6 6 10 8 28 22 19 8 6 5 5 4 4 4 4 5 4 4 5 7 11 9 10 17 9 3 4 8 9 2 4 3 2 2 3 9 42 13 5 4 3 2 4 3 1 8 0 10 5 6 9 11 2 4 3 8 2 4 4 4 2 4 4 3 2 24 10 6 39 47 9 28 7 6 3 3 3 2 2 2 2 2 2 2 3 2 5 13 5 4 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 8 14 6 11 6 5 23 9 10 26 25 13 31 45 29 11 11 13 14 9 11 8 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 73 73 m 1H | 71 70 m 2H | 59 58 ddt 1H J 77 103 169 | 51 50 m 1H | 50 49 m 1H | 33 32 m 4H | 30 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCNc1ccc(C(C)C(=O)O)cn1 | ir: 4 2 5 7 11 6 5 5 5 6 9 4 12 6 14 23 8 11 16 37 32 22 73 15 18 20 5 3 3 10 10 7 6 6 10 1 69 2 17 10 5 6 4 4 4 4 3 5 3 4 6 9 6 61 4 1 4 2 2 2 2 1 1 3 2 3 4 5 1 9 14 5 7 4 4 13 12 8 41 29 8 10 5 2 2 3 2 3 6 3 8 14 4 7 5 8 33 14 9 4 1 1 3 2 1 2 3 2 2 6 8 19 6 7 7 4 3 5 8 13 22 12 21 8 4 5 4 5 7 6 5 6 4 2 2 2 2 3 3 3 3 7 11 26 38 68 50 16 8 5 11 13 4 2 3 1 2 3 2 1 7 46 2 3 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 2 2 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 2 2 2 3 2 1 1 2 1 2 2 2 3 4 1 2 6 9 7 8 7 17 5 3 1 2 3 6 0 91 93 6 11 3 2 2 3 2 2 2 5 4 7 7 6 24 25 100 30 3 2 5 3 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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: 81 81 m 1H | 76 75 m 1H | 69 68 t 1H J 49 | 67 66 d 1H J 79 | 40 39 m 1H | 36 36 qd 2H J 8 51 | 36 35 td 2H J 9 54 | 34 33 s 2H | 16 15 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1C2CC3CC(C2)CC1C3)N1CCCC2(Cc3ccccc3C2=O)C1 | ir: 5 3 9 4 3 2 1 2 2 1 1 2 1 1 1 2 5 3 2 2 4 12 7 7 4 11 4 2 3 2 4 4 5 5 18 33 20 14 7 31 34 57 41 25 5 2 4 3 10 7 15 5 10 4 2 6 5 3 6 6 4 1 5 2 1 4 0 1 1 1 1 1 1 3 5 2 1 0 1 1 3 1 4 2 3 9 12 7 6 4 3 2 1 1 2 1 3 6 14 3 2 3 5 5 4 7 10 11 12 18 5 27 12 7 1 4 6 4 5 4 4 7 12 7 3 4 7 5 11 10 14 2 4 3 7 29 4 8 31 3 1 3 2 2 2 4 14 63 59 11 38 39 100 5 12 5 2 2 8 2 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 1 0 1 1 0 1 1 1 4 3 3 6 2 2 2 7 4 5 7 22 6 10 32 17 7 3 2 1 2 1 1 1 1 1 1 0 1 2 2 0 2 4 8 6 2 10 17 15 40 11 10 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 1H | 74 73 m 2H | 72 72 ddt 1H J 8 30 57 | 56 56 d 1H J 59 | 39 38 m 2H | 37 35 m 2H | 35 34 ddd 1H J 39 67 129 | 29 28 dd 1H J 8 144 | 27 26 dd 1H J 8 144 | 21 20 m 1H | 20 19 m 1H | 19 18 m 10H | 18 18 m 1H | 17 16 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2[nH]ccc2c1OC | ir: 10 15 4 3 4 2 0 4 8 3 3 6 8 5 6 12 19 8 5 12 10 28 69 100 48 18 7 6 4 3 2 3 3 1 3 5 4 2 1 4 3 1 3 3 3 0 2 4 3 0 2 9 22 25 17 8 7 2 4 5 4 9 8 5 2 1 3 5 5 4 4 4 5 3 4 5 2 4 13 15 1 1 4 3 1 1 3 5 5 5 5 6 11 4 4 4 1 1 4 6 17 13 16 18 3 3 12 17 23 6 4 3 9 10 5 2 0 3 4 2 0 3 6 2 4 6 7 11 4 3 4 1 0 3 3 2 1 9 10 12 9 5 14 29 11 7 17 60 2 4 3 5 6 17 6 34 13 12 6 2 3 8 19 3 2 3 2 1 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 3 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 3 2 2 3 2 1 2 4 2 0 2 5 3 2 6 12 8 11 29 21 46 19 21 20 46 15 10 5 4 3 4 3 2 1 3 3 2 1 3 4 4 3 4 6 11 68 26 96 7 4 3 3 1 1 3 2 1 2 3 3 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0; 1HNMR: 89 89 d 1H J 66 | 72 71 dd 1H J 37 66 | 70 69 d 1H J 76 | 69 69 d 1H J 75 | 67 67 d 1H J 38 | 39 39 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(C2=CC3CCC(C2)N3)cc1 | ir: 1 3 1 1 1 8 2 1 1 1 1 4 1 3 7 2 7 1 1 0 4 1 1 1 1 1 1 3 2 1 1 1 1 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 2 4 2 2 8 8 27 27 14 86 9 0 2 11 6 100 30 4 8 0 6 1 5 1 15 1 1 1 3 3 1 3 1 1 1 1 1 2 10 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 5 50 41 17 9 11 4 11 5 3 5 2 2 27 94 22 18 13 6 8 5 3 1 12 6 4 5 2 1 2 11 4 1 1 1 1 1 1 1 3 3 1 0 11 92 15 4 20 2 3 5 4 2 1 1 2 1 1 1 0 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 5 1 2 6 3 5 3 10 15 9 45 98 16 2 2 2 4 2 1 6 1 1 1 1 1 0 1 1 1 0 50 2 1 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 1 0 1 1 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: 74 73 m 2H | 70 70 ddt 2H J 16 86 99 | 58 57 dt 1H J 9 43 | 38 37 dqd 1H J 15 28 55 | 34 34 dp 1H J 33 64 | 30 29 ddt 1H J 9 35 153 | 28 27 m 1H | 27 27 m 1H | 20 19 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nccc2ccc(CBr)cc12 | ir: 2 3 2 2 1 2 1 2 2 1 2 2 5 4 2 5 5 8 8 3 5 4 2 3 1 4 6 7 9 5 4 4 3 6 5 7 4 3 3 4 2 2 3 3 3 0 1 2 3 7 3 1 2 8 6 4 8 2 2 3 2 1 2 1 1 1 2 1 2 3 5 2 3 4 2 1 1 1 3 4 1 2 1 1 1 1 1 1 1 1 1 1 2 4 20 9 4 13 4 1 0 0 1 1 1 2 2 2 2 1 1 5 6 1 0 1 1 1 1 1 1 1 2 2 5 4 1 1 1 1 1 1 1 1 0 1 2 1 1 5 2 2 3 3 8 3 17 9 6 6 10 44 81 8 6 1 2 14 4 1 1 2 1 0 1 2 1 4 2 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 2 1 1 1 1 1 1 1 2 2 0 9 13 10 3 4 2 1 1 1 1 1 1 1 1 1 1 1 2 1 10 14 3 2 1 2 2 1 1 1 2 2 27 100 9 3 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 0 1 0 1 1 1 1 0 1 0 0 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 dd 1H J 12 22 | 79 79 m 1H | 77 77 d 1H J 45 | 75 74 dtd 1H J 7 15 79 | 73 73 s 2H | 73 72 m 1H | 48 47 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(CCCN1CC[C@@H](CCC2(C)OCCO2)C1=O)c1ccc(OC)nc1 | ir: 6 2 2 6 5 7 0 2 5 12 1 1 2 1 1 1 3 6 5 6 4 2 4 3 2 1 2 6 35 6 2 2 6 5 3 13 36 12 4 5 4 3 3 4 2 2 1 3 1 4 2 3 6 30 6 4 5 2 2 7 4 1 4 11 3 4 5 4 3 3 5 3 4 2 1 4 1 2 2 1 0 1 2 10 1 1 1 2 3 6 2 2 5 3 23 7 3 2 10 15 11 5 9 4 8 13 6 4 6 9 9 19 4 11 18 7 5 8 5 12 7 6 6 4 5 6 8 7 4 3 9 7 5 6 6 5 7 56 12 1 3 1 4 11 42 2 5 6 8 100 8 2 2 4 2 0 1 1 1 2 15 4 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 1 2 2 3 3 5 6 5 1 4 8 6 5 8 9 8 9 40 12 2 3 3 3 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 80 80 dd 1H J 7 20 | 74 74 m 1H | 67 66 d 1H J 82 | 40 39 m 4H | 39 38 m 2H | 36 35 s 2H | 35 34 dddd 1H J 17 54 73 121 | 34 33 m 3H | 32 31 dt 1H J 66 124 | 30 29 dd 1H J 86 168 | 27 26 dd 1H J 85 168 | 25 25 m 1H | 22 21 dddd 1H J 31 55 73 124 | 20 19 m 1H | 18 14 m 9H | 14 14 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)C(F)(F)CN(C2CCC2)c2nc(Nc3ccc(C(=O)O)cc3)ncc21 | ir: 3 2 2 3 3 3 4 3 2 2 3 2 6 14 3 3 9 3 6 3 16 20 30 16 18 6 4 28 15 7 16 4 6 13 5 7 9 40 20 5 4 16 25 9 2 3 3 3 5 3 4 3 2 5 4 3 23 6 4 3 2 3 3 4 3 2 2 2 2 1 3 2 1 2 11 10 5 7 5 8 4 3 2 2 3 2 6 7 3 5 5 4 2 3 4 4 2 8 12 3 4 7 10 24 22 16 4 3 1 1 2 2 2 2 4 23 5 4 2 2 2 2 6 5 4 8 5 2 1 6 1 4 3 2 4 9 6 3 4 20 11 4 6 11 7 3 100 19 9 1 28 62 16 27 15 7 3 2 2 8 4 2 1 0 42 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 1 1 1 1 1 1 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 5 3 2 3 2 3 4 8 16 11 4 6 3 2 1 3 2 5 33 23 7 2 1 1 1 1 1 1 1 1 1 2 3 4 47 90 26 7 0 0 2 2 0 0 2 2 1 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 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; 1HNMR: 90 89 s 1H | 81 81 s 1H | 79 78 m 2H | 72 71 m 2H | 45 44 t 2H J 128 | 39 38 p 1H J 52 | 37 37 s 2H | 21 20 m 2H | 20 17 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](C)[C@H]3C[C@]132 | ir: 5 2 1 4 1 2 7 4 5 2 3 3 2 2 2 4 3 2 3 2 2 4 2 2 3 3 1 0 3 6 17 6 5 1 11 16 5 4 5 3 2 2 1 2 3 4 6 1 1 3 3 4 7 35 26 3 7 2 4 4 2 6 8 6 13 12 39 19 10 5 2 2 3 2 3 3 6 17 6 3 1 1 1 1 4 4 5 4 6 13 4 2 7 3 4 28 5 3 4 3 5 3 4 3 3 3 4 5 11 9 10 21 8 6 10 20 22 9 12 11 14 6 4 4 3 1 1 2 4 2 6 7 2 2 1 1 2 1 2 5 3 1 4 100 68 20 4 0 2 12 15 14 7 17 8 3 2 1 1 1 2 2 21 4 2 1 1 0 1 1 0 0 0 0 0 1 0 1 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 3 4 2 2 3 4 4 8 8 10 14 10 18 21 26 11 20 68 75 29 8 6 5 2 2 1 1 1 1 0 1 1 0 0 0 1 0 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; 1HNMR: 70 70 dd 1H J 7 86 | 68 67 dd 1H J 22 84 | 67 66 dt 1H J 9 19 | 38 38 s 2H | 29 29 ddd 1H J 9 44 141 | 27 26 m 2H | 24 23 dq 1H J 48 75 | 22 21 m 1H | 20 19 m 3H | 18 16 m 3H | 16 15 dd 1H J 57 74 | 13 13 dd 1H J 37 77 | 11 11 m 5H | 10 9 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Cl)Cc1ccccc1OCc1ccccc1 | ir: 4 6 14 2 2 3 7 4 10 13 5 2 2 2 3 2 2 4 9 3 2 1 1 1 2 4 1 1 1 11 5 3 1 1 6 4 2 2 1 27 63 66 20 4 47 8 3 1 2 1 9 3 1 0 1 1 1 0 1 1 1 0 1 1 2 3 12 38 29 10 7 4 1 1 4 3 1 1 2 2 0 0 2 7 2 45 75 4 7 24 5 3 2 1 1 1 3 2 3 4 2 6 8 7 2 2 4 21 4 1 1 1 0 1 2 3 4 2 1 2 2 3 3 2 2 3 5 5 3 2 2 1 1 2 6 11 4 11 3 1 4 9 34 27 8 7 2 2 4 22 1 5 2 1 1 2 1 1 1 4 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 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 1 1 2 1 0 3 8 6 4 2 1 1 3 5 4 26 28 26 100 40 14 7 4 2 1 1 2 2 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 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 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 73 m 5H | 73 73 m 1H | 72 72 td 1H J 18 78 | 71 71 td 1H J 13 77 | 69 69 dd 1H J 12 79 | 51 50 d 1H J 19 | 51 50 s 1H | 49 48 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc(-c2cccc(Br)c2)n[nH]1 | ir: 4 4 3 6 10 3 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 6 10 9 5 3 3 4 5 4 4 5 7 8 5 5 4 0 24 59 4 6 4 3 3 4 4 5 8 5 6 2 3 5 10 4 6 8 47 10 6 10 9 5 4 4 5 4 3 3 29 7 7 16 18 15 6 6 5 13 8 4 4 3 3 3 5 9 11 7 10 7 6 4 3 5 18 21 6 7 7 7 8 11 5 7 16 7 7 19 23 18 13 17 8 13 7 8 10 18 10 11 24 5 6 3 3 5 9 10 6 8 7 18 9 4 4 4 4 3 3 3 3 3 14 3 5 13 3 3 3 3 3 3 3 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 7 7 6 7 6 7 7 9 7 18 10 15 9 100 31 12 6 5 5 8 7 15 16 27 23 37 18 7 6 8 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 80 79 m 2H | 76 75 ddd 1H J 13 22 79 | 75 74 dd 1H J 80 94 | 27 27 t 2H J 57 | 19 18 qt 2H J 57 79 | 11 10 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc(C)c(C=O)n1Cc1ccc(C(=O)OC)cc1 | ir: 5 3 4 3 4 3 0 2 3 2 2 2 5 4 6 32 30 6 5 2 3 1 2 2 2 1 2 2 1 1 2 2 3 2 4 5 3 3 3 4 3 4 4 7 3 2 3 9 5 4 3 2 11 4 5 5 42 22 6 11 5 4 4 4 2 3 4 4 1 9 15 6 4 3 8 14 3 4 4 5 6 0 2 1 1 0 2 2 2 2 5 3 63 6 1 4 5 4 2 4 3 6 19 13 6 8 1 3 4 8 10 4 3 5 7 12 30 23 8 18 14 10 9 19 7 6 8 20 2 2 3 11 100 12 4 2 3 8 2 1 3 3 23 22 6 3 2 1 1 2 4 5 8 19 3 2 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 9 3 3 3 4 5 6 9 10 9 12 15 13 6 48 33 39 54 25 19 11 8 4 1 3 2 1 1 2 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 99 99 s 1H | 79 79 m 2H | 74 73 dq 2H J 9 71 | 54 54 t 2H J 9 | 39 39 s 3H | 28 27 q 2H J 71 | 24 24 s 3H | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1nc(C)c(-c2csc(C(=O)N3CCC(O)C3)n2)s1 | ir: 39 47 26 27 11 22 8 7 9 8 10 17 13 3 19 7 9 12 5 6 5 13 10 13 6 4 7 10 23 4 6 10 7 11 5 9 3 3 12 30 9 7 18 5 11 55 23 23 5 8 9 15 12 15 14 19 12 14 9 23 9 11 21 21 13 16 5 16 13 3 8 8 3 17 18 17 11 15 15 7 4 10 11 8 8 9 40 17 11 9 5 7 9 8 16 15 31 22 17 22 30 8 17 26 21 30 31 24 21 25 9 9 3 24 27 25 6 16 15 13 24 22 53 79 26 51 11 11 22 6 11 32 50 37 9 6 6 8 10 3 7 100 17 17 40 33 15 22 10 5 11 4 3 1 2 1 2 0 1 2 1 4 19 3 1 1 1 2 1 1 0 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 1 1 0 0 0 1 0 1 0 1 1 0 0 0 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 2 1 1 2 3 3 3 8 11 7 7 8 20 21 14 10 30 26 25 47 23 42 94 73 32 20 39 46 23 10 17 5 10 15 8 5 4 6 3 3 2 2 3 3 5 8 8 15 13 86 38 17 10 6 7 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 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; 1HNMR: 74 74 s 1H | 42 42 dtd 1H J 30 42 74 | 39 39 m 1H | 38 37 ddd 1H J 56 75 119 | 37 36 m 2H | 31 31 d 1H J 46 | 25 25 s 3H | 23 22 m 1H | 22 22 s 3H | 21 20 dddd 1H J 40 56 75 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)ccc1-c1nc(C)c(N)s1 | ir: 1 3 2 2 2 2 4 3 1 2 2 6 9 4 3 3 4 2 3 3 7 5 6 4 4 4 2 2 3 9 7 15 3 4 11 8 5 6 3 2 3 1 2 4 4 3 6 4 4 3 6 16 68 36 53 35 36 23 12 2 15 16 23 25 13 22 49 38 29 13 10 15 11 9 9 5 5 5 3 1 3 5 2 1 3 3 4 23 7 4 3 3 12 21 9 10 3 1 1 2 2 2 0 2 4 9 3 2 2 1 2 4 2 3 2 8 15 25 16 12 6 6 2 4 4 11 8 16 10 11 11 19 26 7 6 16 25 46 2 4 4 2 1 2 2 3 4 7 6 16 4 6 11 3 8 5 2 1 1 1 1 1 1 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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 2 5 5 5 2 1 2 2 2 3 5 4 5 5 11 31 44 18 41 63 100 29 24 3 11 6 3 2 4 5 5 4 18 38 23 7 14 9 4 13 12 33 50 8 4 7 1 1 3 3 1 2 3 2 2 1 2 1 1 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 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; 1HNMR: 76 76 d 1H J 83 | 72 72 dd 1H J 22 82 | 69 69 d 1H J 21 | 51 51 s 2H | 39 39 s 3H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Nc2cc3c(cc2Nc2ccccc2)C(=O)NC3=O)cc(OC)c1OC | ir: 2 1 1 3 2 5 12 4 1 1 1 1 3 2 2 3 1 5 4 3 5 1 3 4 2 3 9 4 3 2 2 2 4 9 2 1 4 13 2 2 3 5 25 8 12 60 13 1 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 3 20 8 11 6 4 3 1 1 1 2 1 4 2 1 0 1 1 0 0 1 1 0 0 0 1 1 2 1 1 3 5 3 1 1 3 6 4 5 4 28 3 1 0 0 1 1 1 0 6 7 6 41 1 3 3 1 1 0 1 1 1 0 3 1 1 0 1 1 6 1 4 3 2 9 3 2 1 3 1 31 11 0 1 1 6 3 1 4 10 2 6 3 3 49 64 3 14 13 4 3 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 0 0 0 1 1 0 1 1 1 1 1 3 2 2 9 45 8 3 1 2 2 1 1 1 1 0 1 1 1 0 2 2 1 2 2 4 2 2 18 100 56 34 9 12 4 3 1 0 1 1 1 1 1 1 1 2 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; 1HNMR: 89 88 s 1H | 86 86 s 1H | 79 79 s 2H | 76 76 s 1H | 72 72 m 2H | 69 68 m 4H | 68 68 s 3H | 39 38 s 3H | 38 38 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CNC(=NC#N)Oc1ccccc1 | ir: 3 6 10 13 18 10 20 18 8 24 13 23 11 14 9 18 7 6 6 11 6 8 4 3 14 6 2 5 13 10 14 14 10 8 6 7 4 2 5 9 23 20 23 13 9 9 5 2 2 3 2 3 2 2 1 3 3 2 1 2 1 1 4 2 3 2 1 2 7 3 2 6 2 5 2 3 2 2 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 2 3 1 4 5 2 2 1 2 1 1 6 11 3 4 1 3 3 5 4 5 4 2 1 11 10 18 8 15 8 9 2 3 5 2 5 7 9 2 3 6 33 17 34 21 91 30 19 5 4 5 6 7 6 2 1 1 2 2 2 8 1 1 0 1 0 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 0 5 1 1 1 0 0 0 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 1 1 0 1 2 0 1 1 1 1 1 1 0 1 1 1 1 1 3 1 2 1 2 1 0 1 5 5 4 11 12 5 45 14 3 5 3 2 1 1 0 2 1 1 1 3 2 1 0 1 1 1 0 2 4 5 32 100 76 42 12 3 4 3 2 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 92 92 t 1H J 52 | 75 74 m 2H | 74 73 ddt 1H J 14 72 87 | 72 71 m 2H | 42 42 d 1H J 66 | 42 41 m 3H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2C=CC(=O)[C@@H]2CCCO2)cc1 | ir: 2 3 4 6 7 4 2 7 6 4 3 3 6 4 5 2 3 4 2 2 4 4 3 3 5 5 7 4 4 17 8 19 18 11 11 9 3 6 11 10 23 17 8 2 6 8 10 15 17 7 12 2 20 10 7 100 31 18 8 7 5 4 4 6 5 2 3 4 7 16 3 4 5 9 3 20 6 7 5 2 1 1 3 2 1 1 3 8 3 11 6 3 3 3 6 3 3 5 4 3 8 13 5 3 10 2 3 2 3 3 2 4 5 2 4 2 2 3 2 2 1 3 8 8 9 9 3 10 10 8 17 50 12 8 8 10 6 5 1 6 6 0 12 33 25 12 7 58 36 23 42 30 9 58 5 3 2 11 4 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 2 2 4 6 20 4 5 15 10 37 52 21 11 9 3 2 4 2 2 1 2 1 1 2 1 1 1 2 2 3 3 6 9 44 27 11 5 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 m 5H | 73 72 m 1H | 72 71 ddt 2H J 9 17 73 | 70 69 m 2H | 68 68 ddd 1H J 18 66 159 | 62 61 dt 1H J 18 159 | 53 52 td 1H J 18 84 | 50 49 ddd 1H J 17 65 81 | 44 43 tt 1H J 18 46 | 39 38 m 1H | 38 38 s 2H | 38 37 m 1H | 35 34 m 2H | 22 21 m 1H | 21 18 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1O[C@@H](CN1C3CCC1CC(O)(c1ccccn1)C3)CO2 | ir: 2 1 1 2 2 2 2 1 1 1 1 1 1 2 3 1 1 2 3 7 2 4 3 2 6 6 2 8 4 4 2 2 1 1 1 1 3 2 7 25 1 1 2 1 1 1 1 4 8 1 1 1 1 3 11 3 2 1 1 2 10 1 4 2 2 1 1 3 2 2 6 2 6 8 3 3 6 3 4 3 14 12 7 4 8 2 2 1 2 6 4 3 6 13 5 4 3 3 2 2 2 2 1 5 4 3 3 5 5 4 2 2 3 1 3 1 2 1 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 7 8 11 4 5 5 4 2 1 1 1 1 1 1 2 1 1 1 1 1 4 2 2 30 13 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 2 2 3 4 10 1 6 68 12 1 2 4 2 0 100 21 3 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 84 dd 1H J 16 33 | 76 76 ddd 1H J 17 68 75 | 75 75 dd 1H J 14 75 | 73 73 ddd 1H J 15 33 68 | 69 69 t 1H J 81 | 67 66 ddd 2H J 9 81 159 | 47 46 tdd 1H J 22 49 59 | 45 45 s 1H | 44 43 dd 1H J 23 116 | 42 41 dd 1H J 50 116 | 39 38 s 2H | 32 32 ttt 2H J 15 26 62 | 31 30 dd 1H J 59 120 | 29 28 dd 1H J 59 121 | 22 22 dd 2H J 60 146 | 21 19 m 4H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccnn1)N1CCC(=Cc2cc(Br)cc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 | ir: 0 2 5 7 2 1 2 1 1 1 1 1 2 1 1 0 1 1 2 2 2 1 1 1 2 6 2 4 2 1 2 3 3 3 7 10 8 5 4 3 20 9 9 3 10 1 2 4 1 1 2 1 2 7 12 2 2 1 2 2 5 11 14 10 5 5 15 22 1 1 2 7 2 3 1 0 1 1 1 1 1 1 2 1 3 2 1 1 12 5 3 1 2 1 1 2 2 2 1 15 4 3 1 1 1 1 3 3 2 4 1 5 29 5 2 2 2 1 1 1 1 1 2 2 4 21 7 2 1 1 1 2 2 2 2 1 2 11 9 1 2 14 10 2 2 1 1 2 2 13 100 17 16 5 2 2 2 11 12 2 15 0 8 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 2 2 8 17 15 36 48 10 4 2 2 2 1 1 0 0 0 0 1 1 1 1 1 2 3 2 3 2 4 20 18 18 5 2 1 2 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 dd 1H J 21 38 | 88 88 s 1H | 86 86 dq 1H J 12 24 | 82 82 ddt 1H J 13 31 70 | 78 77 dd 1H J 20 77 | 76 75 dd 1H J 38 77 | 75 75 t 1H J 22 | 74 74 t 1H J 23 | 73 73 d 1H J 70 | 71 71 t 1H J 23 | 62 62 dt 1H J 9 16 | 36 35 t 4H J 50 | 26 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)c1ccc(C(=O)NCCC(=O)OC)cc1 | ir: 3 5 4 5 3 4 11 12 22 14 10 6 3 2 4 4 1 2 5 3 9 18 3 5 3 5 6 4 4 5 26 79 55 30 6 9 3 12 7 18 67 74 19 9 6 3 9 5 9 16 4 3 2 6 9 12 11 7 8 1 4 3 4 2 3 3 2 3 3 6 2 8 6 2 2 2 2 2 1 1 2 2 1 1 2 2 2 3 4 6 2 2 3 2 3 3 5 7 4 3 3 6 3 2 3 4 3 7 7 9 16 28 70 30 1 4 8 5 7 8 26 12 33 25 27 13 27 10 13 6 4 6 6 4 8 6 13 3 4 9 25 18 100 90 48 48 63 29 8 9 5 5 13 19 8 5 3 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 7 8 4 6 3 4 4 5 8 6 52 18 8 39 61 20 24 7 2 4 4 1 0 3 4 2 1 3 4 3 2 4 3 1 1 9 10 17 29 47 29 6 4 2 3 2 2 2 2 2 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 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 1 1 1 1 2; 1HNMR: 83 83 t 1H J 51 | 80 80 m 2H | 79 79 m 2H | 36 36 m 4H | 30 30 t 2H J 67 | 27 26 t 2H J 57 | 18 17 dtd 2H J 65 73 140 | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(Cl)c2[nH]c(=O)n(CCO)c2n1 | ir: 8 12 11 12 9 6 9 10 20 12 7 10 5 6 7 5 3 6 6 2 4 5 4 2 3 4 3 2 2 3 1 3 2 2 2 4 5 13 5 13 31 8 4 2 2 3 3 3 3 2 2 3 4 8 30 41 10 13 9 9 8 6 2 1 4 3 2 1 2 2 2 3 6 6 2 4 2 1 1 1 3 1 1 1 1 2 2 3 2 2 4 13 8 3 7 9 14 6 5 2 5 2 1 1 2 1 1 1 1 1 1 2 3 2 1 1 2 1 3 10 10 6 10 4 3 4 7 1 1 12 4 1 3 2 3 13 15 2 1 1 3 5 16 4 13 16 16 40 19 4 7 39 100 17 3 1 2 3 1 0 13 3 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 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 2 2 1 1 1 1 1 2 2 1 1 2 2 2 2 1 1 1 1 1 2 3 3 1 2 2 3 2 16 16 41 12 11 3 3 2 1 3 5 3 3 9 77 36 4 4 10 3 5 15 6 3 3 2 8 27 26 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 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 61 60 s 2H | 43 42 dt 3H J 62 202 | 40 39 q 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cccc2c1CCc1ccccc1C2=O | ir: 3 7 6 5 1 2 1 3 1 2 1 4 2 1 2 2 2 2 3 2 2 10 12 11 20 21 4 3 3 2 7 5 9 3 1 2 2 2 3 6 40 12 55 48 15 31 11 5 3 6 3 3 2 3 3 2 2 2 2 1 2 3 4 2 2 2 3 3 6 4 5 7 7 1 3 3 3 3 1 1 2 1 1 5 2 1 2 3 10 11 23 17 2 2 2 1 1 1 6 4 2 6 9 3 2 1 1 1 4 10 9 4 0 5 7 4 9 6 10 7 9 16 100 68 18 21 7 15 11 4 12 2 7 13 4 5 9 35 18 17 11 6 20 37 8 5 3 3 30 10 2 1 19 7 2 7 3 4 11 8 4 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 3 3 3 2 3 2 2 7 3 4 3 4 6 2 8 6 26 27 47 81 63 16 5 4 2 3 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 dd 1H J 11 80 | 79 79 dd 1H J 15 78 | 79 78 dd 1H J 12 81 | 75 74 m 2H | 74 73 ddd 1H J 15 65 73 | 73 73 ddt 1H J 8 18 64 | 32 31 td 2H J 8 87 | 30 29 tt 2H J 9 88 | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(C(=O)NC(CO)CO)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | ir: 5 11 8 15 7 13 9 22 15 5 11 7 6 4 4 2 3 2 4 1 3 3 4 2 3 5 5 3 5 8 6 16 5 4 9 2 2 3 4 1 8 16 75 23 34 67 22 26 20 1 2 6 3 2 3 6 2 2 2 2 1 1 2 2 1 1 4 6 7 1 3 3 1 3 3 3 4 5 4 3 3 4 3 5 6 3 7 5 8 27 87 30 17 33 28 3 5 5 2 3 2 3 1 1 3 2 1 3 3 2 2 6 6 6 2 9 2 4 7 6 7 11 4 2 3 3 3 2 2 2 2 2 2 2 3 2 34 10 8 4 2 2 2 2 3 19 65 55 23 0 1 2 2 0 1 13 27 8 3 3 2 82 4 10 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 2 2 2 1 1 2 3 3 2 2 3 2 1 4 7 10 8 13 19 15 13 7 10 18 38 23 10 7 4 3 2 2 2 2 1 1 1 1 1 2 3 2 100 16 13 14 7 4 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 s 1H | 77 77 dd 1H J 12 76 | 75 74 m 2H | 74 73 m 1H | 69 69 d 1H J 82 | 41 41 t 2H J 51 | 40 39 m 1H | 39 39 s 3H | 38 38 dt 2H J 49 119 | 36 35 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc(-c2ccccc2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O | ir: 7 9 3 29 0 3 3 6 6 15 5 4 2 3 5 3 6 5 3 3 5 3 2 1 2 2 4 0 2 5 12 6 3 5 4 5 3 8 3 34 5 9 15 5 3 3 2 4 5 3 3 1 6 20 37 18 4 4 6 14 11 38 9 1 2 11 6 2 25 39 24 16 7 1 2 5 3 5 2 3 2 3 10 4 3 40 13 7 6 2 3 6 2 15 4 4 3 6 2 20 6 10 6 6 3 1 3 2 5 2 8 38 21 4 6 5 8 13 6 13 10 16 6 20 16 8 13 10 14 24 24 7 4 5 3 9 3 2 2 2 1 7 16 57 11 6 3 3 4 4 25 3 8 2 12 2 1 1 1 2 1 0 3 1 1 1 1 2 2 1 1 0 1 0 1 1 1 0 1 1 0 0 1 1 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 1 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 2 4 4 4 9 10 8 7 10 8 7 5 7 10 10 5 13 26 76 39 44 35 25 30 12 14 4 1 11 100 90 55 10 1 3 2 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 76 m 2H | 75 74 m 4H | 73 73 dt 1H J 9 20 | 71 71 dd 1H J 22 84 | 69 68 d 1H J 84 | 57 57 s 1H | 42 42 m 2H | 29 28 m 2H | 24 24 s 3H | 20 19 m 2H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc2n(c(=O)c1O)CCOC2 | ir: 12 11 12 12 12 13 12 13 13 15 14 12 13 15 14 16 20 17 37 56 52 71 73 74 21 14 13 14 15 15 34 53 79 100 20 16 16 21 16 14 11 12 12 11 12 12 14 14 16 25 16 19 16 14 12 11 13 15 18 13 16 18 13 13 14 12 12 13 12 12 11 10 16 19 36 18 25 13 13 14 12 13 13 16 14 14 20 19 21 13 16 15 11 14 11 15 22 18 23 17 25 38 33 24 14 13 11 11 12 32 28 49 21 13 11 12 13 12 16 45 24 26 18 21 17 16 16 13 17 15 19 15 12 11 11 45 17 13 14 12 11 11 11 10 10 13 13 0 67 62 30 26 10 11 11 11 11 10 10 13 12 12 11 11 11 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 10 10 10 11 10 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 11 11 11 10 11 11 12 11 11 13 13 15 15 14 11 12 11 12 17 21 19 14 13 12 11 13 33 69 64 26 19 13 12 12 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 11 11 10 10 11 11 10 10 10 11 10 10 11 11 10 10 11 11 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11 10 10 10 11; 1HNMR: 92 92 s 1H | 49 48 s 2H | 44 43 q 2H J 71 | 42 41 m 2H | 39 38 m 2H | 11 10 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)N1CCn1cncn1 | ir: 0 2 3 4 1 4 7 8 41 12 8 5 5 4 8 17 9 4 3 2 1 2 2 1 1 2 2 1 1 6 4 4 34 13 3 6 4 1 2 3 4 1 3 42 11 6 5 1 2 3 2 1 2 3 2 2 5 3 3 1 2 3 6 3 11 3 2 5 4 3 7 6 2 3 5 2 3 2 1 1 2 2 1 9 3 2 2 2 3 2 7 3 3 3 8 9 3 3 11 2 46 2 1 2 3 2 0 2 3 2 1 6 24 10 5 13 15 7 3 8 39 21 10 3 3 2 1 2 3 3 5 7 2 17 3 5 42 3 2 3 3 26 3 2 2 2 1 2 2 1 4 16 2 2 2 2 2 1 1 2 2 1 3 2 2 1 16 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 2 3 4 8 8 4 4 4 4 3 3 3 7 13 14 7 100 67 15 15 2 3 4 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 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 82 81 dt 1H J 9 17 | 79 78 m 3H | 77 77 dd 2H J 31 51 | 46 45 td 2H J 9 41 | 44 43 t 2H J 41 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCN(CC#N)C4=O)nc3)ccn2)cn1 | ir: 3 2 1 7 16 7 4 4 1 6 11 10 11 6 6 10 4 3 3 1 1 1 2 2 2 7 8 14 9 4 4 4 4 24 22 7 2 3 2 2 5 6 17 52 52 11 14 3 2 2 10 14 7 8 35 46 16 5 6 11 2 3 3 5 24 7 13 10 10 10 11 2 3 9 21 4 15 9 3 2 1 2 2 5 6 9 3 3 3 6 42 17 5 4 2 2 1 2 3 1 2 1 4 6 1 1 5 5 0 2 3 4 8 3 2 2 4 5 6 3 9 4 6 4 8 15 1 21 9 3 4 4 7 4 1 1 1 5 5 5 20 8 3 4 3 1 2 75 36 19 45 73 15 34 5 12 100 74 11 0 20 43 10 35 5 0 2 2 1 0 1 1 1 0 0 1 1 1 1 4 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 2 2 2 2 1 3 2 3 4 12 12 6 21 95 59 17 11 4 5 5 3 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 10 32 51 10 3 2 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 d 1H J 47 | 82 81 s 1H | 80 80 d 1H J 20 | 76 76 s 1H | 73 73 d 1H J 83 | 72 72 dd 1H J 18 84 | 72 71 d 1H J 22 | 69 69 dd 1H J 22 48 | 43 43 s 2H | 39 39 m 6H | 37 36 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)c1c(CBr)c(-c2ccccc2)nc2ccc(F)cc12)C1CCCCC1 | ir: 10 9 7 5 1 3 2 2 2 6 10 22 15 5 3 2 1 2 3 2 2 2 5 11 11 11 24 22 15 12 22 39 21 17 17 26 58 94 23 31 35 90 22 6 11 6 10 4 7 19 11 8 11 9 14 6 74 61 5 9 3 0 3 6 4 0 5 13 72 48 6 7 5 9 10 10 10 7 6 6 3 4 2 8 8 3 2 2 2 2 6 9 2 4 6 4 3 10 6 4 4 3 6 3 9 16 8 27 54 21 14 24 27 16 9 5 11 13 19 16 13 23 12 21 20 16 40 38 14 30 11 9 7 3 22 18 20 11 10 6 12 43 90 85 26 100 86 36 18 37 58 15 7 3 60 8 3 2 1 8 4 0 1 2 2 0 3 3 1 0 1 2 1 1 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 1 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 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 2 1 1 2 1 2 3 4 3 6 5 8 18 6 6 6 16 12 18 13 55 23 66 61 60 57 22 8 7 3 4 3 2 5 2 2 2 1 3 3 2 3 6 13 19 23 40 44 51 30 5 6 7 6 2 1 2 1 1 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 dd 1H J 46 81 | 80 79 dd 1H J 26 122 | 77 77 m 2H | 75 74 m 2H | 74 73 m 2H | 71 71 d 1H J 80 | 49 49 s 2H | 37 36 dp 1H J 58 79 | 18 17 dqdd 1H J 15 44 59 74 | 17 13 m 11H | 12 11 dd 3H J 16 58 | 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](C(=O)N1CC[C@H](F)C1)[C@H]1CCc2cc(-c3ccc(F)cc3)ccc21 | ir: 4 5 8 7 1 8 3 3 4 12 8 5 2 2 3 4 4 2 3 6 1 3 1 3 5 2 4 18 7 22 22 15 60 33 59 8 26 13 6 2 3 4 2 2 4 5 5 2 1 3 2 3 5 32 65 6 8 7 2 2 4 4 7 4 4 2 2 4 8 8 6 3 7 2 2 2 1 3 2 1 2 2 1 1 1 8 5 5 6 2 7 12 11 3 2 2 3 5 6 3 4 11 9 8 11 10 4 4 3 3 4 3 3 5 4 4 3 7 9 8 14 11 6 6 5 8 6 7 17 15 9 8 5 26 12 2 3 3 2 2 12 5 0 4 4 100 73 26 11 32 15 7 9 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 1 3 2 3 5 4 4 5 8 13 21 22 13 10 63 25 8 4 5 3 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 3 6 26 67 18 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 m 5H | 72 71 m 3H | 58 58 d 1H J 82 | 50 50 m 1H | 49 49 m 1H | 47 47 ddd 1H J 18 84 99 | 39 38 ddd 1H J 23 130 174 | 37 36 m 2H | 36 35 m 2H | 30 29 dddd 1H J 8 59 78 136 | 29 28 m 1H | 25 23 m 1H | 22 21 m 2H | 20 19 ddtd 1H J 18 60 78 139 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClCCCN1CCc2cccc3c2C1CC3 | ir: 1 4 5 1 1 4 9 15 10 3 2 1 0 1 5 3 3 4 2 1 0 3 6 2 2 2 5 12 11 3 2 1 1 2 4 2 4 6 4 2 5 33 32 9 18 13 14 32 3 1 2 2 18 6 3 1 1 1 2 4 5 5 4 6 8 20 9 3 8 5 37 4 8 2 3 2 2 1 2 2 3 6 42 77 46 7 21 12 11 6 26 3 2 3 2 12 16 6 4 4 12 19 11 8 2 5 1 5 6 4 6 21 6 6 8 5 2 4 7 9 4 2 4 4 3 5 2 3 4 5 5 7 4 4 5 4 1 2 3 20 100 4 3 4 3 0 0 1 2 0 1 2 1 1 1 2 22 16 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 8 6 5 7 3 6 4 4 5 35 32 9 8 46 21 6 2 1 2 3 1 0 2 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 72 71 ddt 1H J 9 27 70 | 71 70 m 2H | 37 36 t 2H J 36 | 33 33 t 1H J 48 | 31 31 m 1H | 30 27 m 7H | 23 22 ddt 1H J 49 70 120 | 20 19 ddt 1H J 50 70 121 | 20 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)OCC(c1ccc(Cl)cc1Cl)C1CCCC1 | ir: 2 2 5 7 4 12 18 2 1 0 1 1 4 0 1 0 0 0 2 0 1 0 2 1 0 0 0 0 0 0 1 0 1 1 3 1 0 1 1 0 0 1 1 1 0 1 1 2 3 3 9 0 3 22 3 1 1 3 2 2 1 2 1 0 1 1 1 1 6 7 11 9 5 35 14 3 1 2 1 1 1 1 1 3 1 2 3 6 100 14 4 4 5 1 2 1 0 1 2 6 7 24 15 4 2 2 1 2 2 1 7 1 1 1 1 2 1 1 2 3 2 2 4 2 1 1 1 0 1 0 0 1 1 1 0 1 1 0 0 0 9 1 1 0 0 0 0 1 5 3 1 2 2 1 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 1 1 1 1 1 2 2 1 1 1 2 2 5 11 3 14 30 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 0 0 0 0 0 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 d 1H J 17 | 73 72 m 2H | 45 44 dd 1H J 65 120 | 42 42 dd 1H J 64 121 | 31 30 m 1H | 30 30 s 3H | 22 21 dt 1H J 47 87 | 17 15 m 4H | 15 14 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C)nc4)c3C2)c(C#N)c1 | ir: 4 3 3 4 4 3 2 4 3 4 4 7 5 6 6 4 3 6 4 3 2 2 3 3 2 3 2 16 2 3 2 3 6 7 45 20 20 7 6 15 21 14 43 6 20 42 24 22 5 4 6 36 23 40 15 7 5 4 5 3 2 3 3 6 11 6 7 17 8 3 22 0 4 4 2 2 3 6 3 3 11 3 2 3 3 5 12 19 14 26 11 11 9 24 8 29 11 6 6 6 4 3 2 2 4 3 5 9 7 5 2 3 4 4 3 4 8 7 7 5 10 4 5 6 4 7 6 4 2 5 12 5 4 2 2 3 16 8 14 20 11 3 1 4 5 2 2 7 9 53 17 19 10 4 3 3 100 4 2 3 48 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 11 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 2 4 3 4 3 3 3 1 4 3 3 3 7 6 17 29 16 7 4 5 3 3 9 6 4 3 3 2 3 3 2 1 2 2 1 1 3 3 2 6 13 59 17 5 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 84 83 m 2H | 75 75 ddd 1H J 7 20 77 | 73 73 m 1H | 72 72 m 1H | 71 71 dd 1H J 8 79 | 69 68 dd 2H J 9 80 | 50 50 m 1H | 48 48 s 1H | 48 47 s 1H | 37 36 m 3H | 36 35 dq 1H J 54 121 | 30 30 t 1H J 56 | 28 27 m 2H | 24 24 d 6H J 110 | 23 22 ddt 1H J 54 71 145 | 20 19 ddt 1H J 53 70 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)CNc1cnc2[nH]cc(C(=O)NCC(C)(C)CO)c2n1 | ir: 12 6 10 10 8 20 8 9 14 9 5 5 14 10 10 6 11 16 7 8 19 7 5 4 3 5 6 5 22 42 10 10 8 5 15 18 7 6 13 19 18 13 12 16 36 11 8 14 7 7 7 4 7 8 4 3 4 5 5 4 5 6 4 6 12 9 6 7 5 6 7 3 5 5 4 7 4 4 5 3 4 5 4 6 16 10 21 10 17 9 8 23 6 9 7 11 6 4 3 5 4 4 4 10 6 6 4 4 4 4 3 3 3 9 2 4 5 4 6 7 7 8 17 12 10 11 14 8 7 5 5 5 5 5 5 6 6 4 12 100 34 49 36 27 24 73 31 42 11 27 21 5 5 3 22 5 4 5 5 0 91 0 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 2 3 4 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 3 4 4 3 3 4 3 5 3 5 5 8 5 4 4 3 4 5 5 11 9 6 5 4 4 5 8 7 5 5 8 26 8 4 4 3 5 6 4 5 5 11 7 19 14 26 81 92 67 29 53 13 5 7 5 4 4 6 4 6 4 5 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 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; 1HNMR: 82 81 d 1H J 82 | 80 79 t 1H J 54 | 78 77 s 1H | 76 75 t 1H J 61 | 66 65 q 1H J 47 | 42 41 d 2H J 62 | 34 34 d 2H J 62 | 33 33 d 2H J 53 | 32 31 t 1H J 61 | 28 28 d 3H J 46 | 10 10 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCC(c2ccc(Cl)cc2)c2c1sc(N1CCOCC1)c2CO | ir: 3 2 3 3 4 4 2 2 6 2 3 11 9 2 2 8 3 7 1 2 19 3 1 4 20 10 2 2 3 1 3 6 2 1 4 4 4 2 2 2 3 43 15 3 11 2 1 1 1 2 2 2 2 21 32 16 5 3 2 3 1 0 3 3 4 1 2 3 1 5 3 5 3 12 2 2 1 0 2 2 0 1 7 5 2 4 10 19 28 14 4 5 15 3 6 4 1 3 10 2 2 1 2 1 2 2 3 3 1 3 5 6 2 2 2 1 3 3 4 2 1 3 3 3 3 4 3 2 2 13 4 2 1 5 13 3 1 1 2 0 0 1 2 1 2 12 6 10 7 3 12 2 3 2 1 2 3 87 3 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 0 2 2 3 1 1 2 2 1 2 3 8 5 15 30 6 1 2 5 4 1 30 100 7 3 2 1 1 1 1 1 1 1 2 2 4 3 10 29 13 8 4 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 73 d 4H J 14 | 62 62 t 1H J 46 | 50 48 m 3H | 47 47 t 1H J 37 | 41 41 ddd 1H J 38 46 130 | 39 38 m 1H | 38 38 m 4H | 33 32 qdd 4H J 34 48 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(N(Cc2cnn(-c3ccccc3)c2)C(=O)C2CCCc3c(O)cccc32)cc1 | ir: 1 2 4 5 3 4 8 9 3 7 5 9 3 7 4 4 5 3 4 3 2 3 7 15 11 4 4 2 4 3 3 9 8 8 4 3 5 4 3 9 10 22 18 7 10 20 4 17 5 8 4 2 6 5 17 43 12 7 3 2 2 4 5 2 4 7 4 11 7 9 4 4 3 3 4 15 5 6 4 10 9 6 12 6 7 22 17 4 6 3 6 9 7 11 17 3 22 9 2 5 3 7 4 1 3 4 5 2 7 3 8 14 13 6 2 5 5 5 5 7 5 2 2 3 6 3 12 26 8 6 5 9 21 5 7 24 13 7 5 17 14 8 13 6 6 13 12 7 10 14 78 8 11 9 2 3 7 18 2 2 2 0 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 1 1 2 1 0 1 2 1 1 1 1 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 0 0 2 2 1 1 2 2 0 1 2 2 0 2 3 3 1 1 2 2 1 4 4 5 0 4 8 5 4 12 27 40 100 60 15 21 11 11 2 20 41 10 6 2 2 1 2 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 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: 78 78 m 1H | 77 76 m 3H | 75 74 ddt 2H J 16 73 82 | 74 74 m 3H | 71 71 m 2H | 71 70 t 1H J 82 | 69 69 dt 1H J 10 79 | 67 67 dd 1H J 11 84 | 59 59 s 1H | 52 51 m 2H | 39 38 m 1H | 30 30 m 1H | 30 29 m 1H | 29 28 m 1H | 23 22 m 1H | 21 19 m 2H | 19 18 m 1H | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=CC(C)(C)N(C)c2cc3sc(C4=NC(C(=O)O)CS4)nc3cc21 | ir: 3 1 0 2 2 2 2 5 4 2 2 11 7 4 8 5 9 11 20 14 100 51 21 12 12 6 4 1 0 2 2 0 1 1 1 1 0 1 1 2 2 2 0 0 1 0 1 0 0 0 2 1 2 3 2 1 1 0 1 2 1 3 2 3 5 5 9 12 6 8 4 3 2 3 2 6 9 11 19 18 39 10 7 4 5 9 8 3 3 3 1 1 1 1 1 2 3 2 2 2 8 6 6 3 3 4 2 4 4 3 1 7 9 2 1 1 1 2 2 3 6 5 2 1 1 1 3 5 7 1 5 1 1 1 1 1 0 5 2 2 3 8 7 8 9 2 2 2 0 1 1 1 1 1 2 18 5 7 5 1 1 0 0 0 0 2 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 1 0 1 1 1 1 1 1 1 3 3 2 4 7 4 8 6 9 4 2 0 0 1 3 3 60 77 26 5 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 s 1H | 73 73 s 1H | 55 54 dp 1H J 10 20 | 54 54 t 1H J 49 | 40 39 dd 1H J 48 115 | 37 36 dd 1H J 48 115 | 30 29 s 3H | 20 20 d 3H J 11 | 16 16 d 7H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCCC1c1ccc(Nc2cc(Br)cn(C)c2=O)nc1 | ir: 1 1 2 6 1 1 0 0 0 0 0 1 0 1 1 1 0 1 1 1 2 0 0 0 0 0 0 1 1 1 2 2 7 2 1 4 17 100 7 4 2 1 2 1 1 0 1 2 2 25 2 2 2 9 35 4 1 1 2 1 1 0 2 4 1 0 1 2 1 0 5 0 1 1 8 2 2 1 2 1 0 14 1 1 1 2 0 1 1 3 3 1 9 4 1 1 1 3 5 1 1 0 1 1 2 1 2 4 2 1 1 1 1 1 1 1 2 3 4 3 2 1 4 7 2 1 2 5 19 9 5 1 6 4 7 2 1 1 2 18 1 0 0 1 2 8 1 0 1 3 1 2 13 7 2 1 1 2 0 1 1 26 2 1 5 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 3 2 2 11 8 5 3 3 2 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 2 8 19 3 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 s 1H | 82 81 p 1H J 11 | 81 81 dd 1H J 7 19 | 76 76 ddd 1H J 7 20 82 | 74 74 d 1H J 13 | 72 72 d 1H J 82 | 34 34 d 3H J 10 | 33 32 m 2H | 24 23 ddd 1H J 28 45 116 | 22 22 d 3H J 15 | 20 19 m 4H | 18 18 ddtd 1H J 28 47 60 122 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(N2CCc3ncnc(Nc4ccc5c(c4)OCCO5)c3C2)c1 | ir: 4 4 7 5 3 8 6 3 2 5 8 10 6 1 3 8 6 4 13 14 4 7 6 9 4 4 3 4 5 4 4 4 9 8 10 13 14 28 16 14 7 4 8 3 3 9 15 4 3 8 10 1 10 9 9 15 4 4 3 2 1 2 1 3 4 7 4 6 8 2 15 8 7 4 2 1 1 3 3 4 7 2 1 1 2 2 4 3 2 2 9 6 15 15 6 6 15 4 4 2 2 3 19 3 2 2 9 9 7 2 2 3 7 4 2 2 1 2 6 5 3 3 4 4 4 2 4 3 1 3 4 5 4 2 1 1 1 2 2 1 8 8 4 2 8 3 1 2 10 23 12 34 40 44 18 13 85 18 4 2 3 2 11 100 5 4 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 3 2 1 2 1 0 3 6 11 5 11 37 18 15 4 1 2 2 1 0 1 1 1 1 1 1 2 1 2 2 1 2 3 5 6 14 46 41 11 6 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 s 1H | 83 83 s 1H | 75 74 d 1H J 22 | 73 72 dd 1H J 71 79 | 72 72 dd 1H J 22 88 | 69 68 m 2H | 68 67 ddd 1H J 12 21 71 | 67 66 m 1H | 47 46 s 2H | 43 42 m 4H | 37 37 m 2H | 28 27 m 2H | 24 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(COc2ccc3c(c2)CCN(C2CCC2)CC3)cc1 | ir: 2 2 2 5 13 7 5 7 6 3 1 1 1 1 3 2 2 2 2 2 3 8 2 3 3 4 6 5 3 3 14 24 21 9 4 5 6 3 7 16 66 12 4 5 8 11 6 3 3 1 7 6 4 10 21 23 10 6 2 4 5 5 11 17 9 18 9 6 45 7 26 20 4 0 1 6 10 2 2 2 4 18 8 5 1 3 17 8 16 14 23 19 10 6 3 5 7 16 8 4 4 3 20 4 7 2 2 2 3 2 1 1 1 1 3 3 2 5 2 5 5 3 1 2 1 4 4 3 3 7 6 3 3 7 24 41 35 1 1 4 9 3 41 48 35 5 4 1 2 9 28 11 6 9 7 2 1 1 1 1 1 7 75 10 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 3 3 5 8 8 9 4 2 7 6 19 34 30 56 57 100 25 5 3 2 2 1 2 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4H | 73 73 m 1H | 70 70 dt 1H J 9 87 | 68 67 dd 1H J 21 87 | 66 65 m 1H | 51 50 d 1H J 21 | 51 50 s 1H | 30 29 m 1H | 29 28 m 8H | 19 17 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC1COC2c3cc(F)c(F)cc3CC2C1 | ir: 6 4 1 11 13 9 0 12 17 7 2 4 6 2 1 10 9 1 0 5 7 3 3 5 5 1 2 10 7 3 1 8 5 2 3 6 4 17 10 6 8 5 6 15 11 5 6 6 4 2 4 7 4 3 4 5 9 24 24 23 7 9 14 12 7 8 19 100 70 20 36 7 4 10 8 11 4 6 12 7 4 2 5 5 1 1 4 4 2 26 32 7 5 2 5 11 4 29 33 20 6 10 8 11 7 6 5 8 10 7 24 16 11 14 15 13 9 9 31 47 6 11 14 8 1 6 7 4 3 5 8 2 1 4 5 1 1 5 19 2 1 4 5 1 1 5 6 1 1 6 7 9 41 4 5 3 3 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 2 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 2 4 3 1 2 5 3 1 3 5 3 0 3 5 2 1 3 5 2 1 3 5 2 1 3 5 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 3 2 2 4 3 2 2 5 4 3 5 6 4 15 16 12 14 4 6 15 12 9 9 47 38 9 16 24 15 3 4 6 3 0 4 7 3 1 3 4 2 1 4 4 2 1 3 4 2 1 3 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 71 70 dd 1H J 43 121 | 70 70 ddt 1H J 10 44 123 | 47 46 d 1H J 53 | 38 37 dd 1H J 50 110 | 35 35 dd 1H J 49 110 | 30 29 ddd 1H J 8 60 141 | 28 27 ddd 1H J 7 60 141 | 26 25 pd 1H J 52 63 | 19 18 ddd 1H J 65 76 132 | 18 17 m 1H | 17 16 ddd 1H J 65 76 132 | 16 14 dtd 1H J 70 85 130 | 14 12 m 8H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(OCCc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccccc1 | ir: 3 5 5 5 7 5 0 3 5 6 15 60 24 8 1 2 2 1 1 2 5 3 1 1 1 1 1 2 2 7 4 19 4 3 2 3 3 3 6 6 40 8 6 5 2 1 2 2 3 8 2 2 2 1 5 9 18 7 2 2 2 1 7 7 5 34 9 6 8 16 5 5 2 0 2 6 4 9 2 2 1 0 4 8 100 89 94 11 4 2 1 1 1 1 1 1 1 4 15 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 12 4 2 2 1 4 3 1 0 1 2 1 1 2 10 16 0 2 2 1 0 3 10 7 3 5 5 18 13 5 2 4 9 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 3 6 6 5 35 40 19 7 4 2 2 1 4 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 79 79 m 2H | 78 77 m 4H | 77 76 m 4H | 71 70 dt 2H J 8 84 | 70 70 m 2H | 42 41 t 2H J 65 | 31 30 tt 2H J 8 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCSc1nc(N)c2ncn(Cc3ccccc3)c2n1 | ir: 5 4 2 5 7 7 2 5 7 8 5 7 5 4 3 3 4 5 5 4 6 4 6 5 11 5 4 7 10 7 7 8 8 16 10 6 19 16 10 12 32 16 14 19 6 5 6 4 3 5 5 7 3 3 3 2 3 2 2 2 2 3 3 2 15 5 4 6 6 4 2 2 3 2 4 3 2 8 5 4 2 2 2 3 6 7 3 4 5 10 10 8 9 7 5 8 4 5 15 4 6 4 5 3 12 16 20 5 5 3 2 8 8 5 7 3 4 5 10 34 22 6 8 5 3 3 2 6 6 3 4 4 5 4 12 16 4 4 3 4 4 7 49 21 5 4 4 3 4 19 7 6 4 3 2 2 2 2 2 3 3 14 6 2 2 2 4 24 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 4 3 7 4 4 3 3 4 4 5 5 15 31 12 15 50 25 62 20 0 3 4 4 5 5 4 6 3 5 5 15 24 3 4 3 3 5 6 100 8 2 3 3 3 3 2 2 2 2 3 2 3 5 4 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 80 d 1H J 9 | 73 72 m 3H | 72 71 ddq 2H J 8 15 58 | 67 66 s 2H | 55 55 q 2H J 9 | 34 33 t 2H J 85 | 28 28 t 2H J 85 | 23 23 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CSc1snnc1-c1cccc2ccccc12 | ir: 28 16 3 3 0 7 6 5 2 2 3 4 2 6 6 3 6 13 7 1 1 2 2 3 1 2 2 4 14 7 2 1 3 3 3 1 12 3 3 3 4 12 17 4 11 44 87 9 5 32 24 22 3 3 3 15 2 3 2 1 5 3 1 1 2 3 2 1 9 6 10 1 3 4 19 17 5 15 4 4 3 8 5 3 8 55 12 40 2 2 6 5 6 9 18 13 3 2 2 9 6 2 2 2 5 17 8 5 2 6 3 2 3 12 52 8 5 2 1 3 3 3 4 6 31 27 10 36 5 3 2 2 2 2 2 7 7 6 3 3 3 5 4 17 5 3 4 20 24 8 4 14 15 3 3 2 4 5 3 3 2 1 24 1 2 2 2 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 7 3 3 2 0 3 5 4 2 46 12 32 61 100 17 6 12 4 4 5 27 32 0 3 3 1 2 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 80 79 m 2H | 80 79 m 1H | 77 76 m 1H | 76 75 m 3H | 40 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C[C@@H](NC(=O)OC(C)(C)C)c1cccc(Cl)c1F | ir: 29 14 8 11 10 7 5 8 9 14 13 9 11 6 5 7 9 8 9 8 11 7 17 28 33 80 63 64 36 28 24 13 21 12 9 15 18 40 75 24 12 7 7 10 11 11 66 40 40 11 6 8 8 9 8 9 6 6 8 13 9 9 8 8 9 8 11 9 13 17 13 18 17 8 14 13 6 4 8 8 6 5 9 8 5 5 8 7 5 6 7 14 12 12 8 10 10 11 23 17 10 8 8 7 5 8 11 11 12 16 20 18 0 22 11 11 5 9 13 10 17 14 19 9 9 8 9 8 8 13 10 12 53 17 79 9 18 54 81 24 6 12 28 73 99 45 21 22 18 23 42 8 7 7 8 5 13 11 8 5 7 8 6 4 5 8 6 4 6 8 6 4 6 8 5 4 6 7 5 4 6 7 5 4 6 7 5 4 6 7 5 4 6 7 5 4 6 7 4 4 6 6 4 5 7 6 4 5 7 6 4 5 7 6 4 5 7 6 4 5 7 6 4 5 7 5 4 5 7 6 4 5 7 5 4 6 7 5 4 6 8 6 4 6 7 5 5 6 7 5 5 6 7 5 4 6 7 5 5 6 7 5 5 7 6 5 5 7 7 6 6 8 8 7 7 9 7 5 10 26 16 24 15 26 52 15 18 17 73 24 23 13 21 11 10 8 8 8 7 10 6 4 6 8 6 5 11 10 10 14 23 100 61 25 18 8 6 6 6 6 6 6 7 6 5 5 7 6 4 5 6 6 6 6 7 6 4 5 7 5 4 5 7 5 4 5 6 5 4 6 6 5 4 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 4 5 6 6 4 5 6 5 4 5 7 5 4; 1HNMR: 74 73 m 4H | 61 60 ddd 1H J 89 107 162 | 57 56 d 1H J 75 | 56 55 m 1H | 54 53 ddd 1H J 23 30 161 | 53 52 m 1H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)O)CC1 | ir: 1 1 0 0 0 0 0 0 1 3 3 3 1 2 1 1 1 1 2 4 6 3 23 9 3 3 2 0 1 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 2 1 3 1 1 0 1 0 1 0 0 0 0 0 0 1 4 0 2 2 2 2 1 3 6 11 5 14 3 1 2 3 2 1 1 2 2 0 0 0 1 1 1 2 1 1 1 0 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 3 1 1 3 0 0 2 3 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 1 4 2 0 1 12 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 2 2 8 4 1 2 2 1 1 1 3 2 14 100 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: 79 79 m 2H | 74 74 m 2H | 39 39 s 2H | 30 29 ddd 2H J 57 84 123 | 28 27 ddd 2H J 56 83 123 | 24 24 p 1H J 58 | 24 23 s 2H | 22 21 ddt 2H J 57 84 126 | 20 19 ddt 2H J 57 83 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCC(C)(CC)OC(=O)c1ccccc1 | ir: 4 3 4 3 1 3 4 1 1 2 2 1 20 24 4 2 1 1 2 1 1 1 1 1 0 1 1 0 2 12 16 2 1 8 5 1 3 2 4 10 8 62 2 2 3 3 1 1 1 1 1 0 0 1 1 0 1 2 1 0 1 2 1 1 2 2 1 1 11 6 5 3 2 1 2 2 4 2 3 3 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 1 1 1 1 0 1 3 3 6 4 2 3 1 3 4 2 3 4 9 33 25 14 18 2 5 11 2 3 1 2 2 3 4 4 3 5 11 2 2 1 2 2 4 3 14 20 37 22 45 36 4 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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 2 2 2 3 3 3 3 1 2 4 4 4 6 15 22 22 37 100 44 16 12 3 2 2 1 1 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 78 78 m 2H | 76 75 m 1H | 75 74 m 2H | 19 18 m 2H | 17 16 m 2H | 15 14 m 1H | 14 12 m 7H | 14 13 s 3H | 9 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(C(=O)OC)c(-c2cccc(OC)c2)c2cc3c(cc2c1O)OCO3 | ir: 10 11 11 13 13 12 14 23 12 11 10 9 12 13 11 10 9 10 10 10 10 10 11 10 12 14 11 17 23 18 17 22 19 31 52 40 14 38 12 11 15 11 11 10 10 29 16 16 13 11 12 14 13 11 9 8 9 10 9 9 9 10 13 11 9 35 13 14 32 44 12 9 16 11 11 10 11 10 11 20 13 10 9 10 10 12 17 26 11 9 14 44 13 14 10 10 9 18 26 9 10 9 11 9 10 11 35 12 15 17 11 10 10 9 9 9 10 10 12 15 11 10 10 11 19 11 9 11 11 10 13 11 52 10 10 9 9 9 9 14 19 12 11 24 69 12 10 10 11 27 10 17 9 9 9 17 25 9 17 10 9 0 18 7 8 9 9 8 8 9 8 8 8 9 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 9 8 8 9 9 8 9 8 8 8 9 8 9 8 8 8 8 8 8 9 9 8 8 9 8 8 8 9 8 8 8 9 9 9 9 9 10 8 8 9 9 8 9 10 11 9 13 15 31 100 32 14 20 42 46 12 14 11 9 9 9 9 8 8 9 9 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 77 76 s 1H | 75 74 ddd 1H J 13 21 79 | 74 73 t 1H J 78 | 73 73 t 1H J 22 | 72 72 s 1H | 70 69 ddd 1H J 13 22 79 | 61 60 s 2H | 39 39 s 3H | 39 38 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCNC(=O)c1ncc2c(ccc(=O)n2Cc2ccccc2)c1O | ir: 2 2 2 1 2 3 3 3 9 5 4 2 3 5 2 4 5 5 4 7 7 14 16 7 6 3 5 28 8 3 6 5 4 5 7 3 5 7 9 12 10 22 8 8 13 11 8 15 4 6 5 2 2 1 2 2 1 1 1 2 2 2 1 1 1 1 2 2 3 9 2 3 3 2 2 2 2 4 11 10 3 3 2 2 1 1 2 4 1 12 3 1 2 3 3 2 3 2 4 6 7 6 2 2 1 2 2 2 1 7 60 24 5 8 4 2 4 5 11 4 6 17 5 3 2 2 2 1 2 2 8 3 3 7 4 3 2 3 4 9 4 6 6 26 13 12 14 10 3 3 2 2 3 2 2 8 2 0 35 1 1 2 1 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 1 2 2 3 6 3 5 13 12 28 44 11 4 2 4 5 100 48 4 2 3 3 2 2 2 2 2 3 2 5 10 13 10 6 4 2 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; 1HNMR: 83 83 t 1H J 57 | 83 82 s 1H | 81 81 d 1H J 93 | 73 72 m 6H | 67 67 d 1H J 91 | 55 54 t 2H J 8 | 35 34 q 2H J 57 | 25 25 t 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CN(CCN2CC(C)(C)NC(C)(C)C2=O)C(=O)C(C)(C)N1 | ir: 5 2 5 3 3 6 7 2 2 1 1 1 2 2 5 1 1 1 3 1 1 2 1 2 2 1 3 1 4 6 4 11 4 28 22 33 8 6 5 4 13 2 10 10 21 5 7 1 2 3 3 3 1 0 2 4 2 0 1 0 1 1 1 3 2 5 1 1 1 5 1 0 1 1 0 0 0 0 0 0 0 0 0 0 2 1 3 7 2 4 4 5 4 1 3 4 8 7 3 2 2 8 5 1 2 1 5 2 1 1 1 1 1 1 1 1 1 3 14 11 26 9 14 9 27 6 16 18 6 4 11 21 10 18 22 3 6 3 4 1 1 1 1 1 0 1 1 1 17 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 0 0 1 3 16 8 6 2 1 0 1 0 0 1 1 1 0 1 1 1 1 2 3 4 5 5 6 14 100 6 14 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 0 0 0 0 0 0 0; 1HNMR: 36 36 s 4H | 35 35 s 4H | 32 31 s 2H | 15 14 s 12H | 13 13 s 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)(c1cccs1)N1CCSCC1 | ir: 9 8 3 8 8 5 8 5 2 6 13 4 17 5 6 9 13 4 4 12 18 4 2 4 15 6 2 1 2 11 3 3 2 2 2 12 12 5 3 19 45 24 21 5 4 6 2 2 2 2 2 6 10 2 2 1 1 4 2 4 2 0 2 5 9 5 1 1 2 6 5 5 6 12 19 8 7 17 8 2 2 1 7 8 10 31 5 4 2 11 11 2 6 26 4 3 1 3 4 19 19 23 11 3 1 2 2 4 10 24 36 12 16 18 34 5 5 7 7 6 2 7 3 5 2 3 1 1 4 16 27 89 6 6 7 4 2 1 1 1 1 1 1 3 18 92 13 2 2 1 1 2 2 9 2 2 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 0 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 3 1 3 3 3 7 4 2 4 0 2 3 14 28 37 8 3 2 12 29 100 37 2 0 1 2 1 0 1 1 1 0 1 1 1 1 1 2 1 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 73 dd 1H J 17 39 | 70 70 dd 1H J 39 65 | 69 69 dd 1H J 16 64 | 43 42 m 2H | 32 31 ddd 2H J 33 59 117 | 31 30 ddd 2H J 33 59 117 | 28 28 ddd 2H J 31 57 124 | 28 27 ddd 2H J 33 59 126 | 16 16 s 2H | 12 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(NCc1cccc(-c2nc(=O)c3ccccc3s2)n1)OCC | ir: 2 4 1 2 1 2 1 2 1 2 2 2 6 3 2 4 3 4 1 1 1 1 0 1 1 0 1 2 5 6 2 2 2 7 6 3 2 2 3 5 18 29 3 7 6 3 25 23 15 11 6 3 4 3 3 3 3 6 2 3 3 1 14 12 14 10 18 34 10 5 2 40 8 5 7 7 7 28 6 7 5 3 5 100 25 3 17 1 2 1 1 1 2 2 6 2 1 1 1 1 1 2 1 1 0 2 19 2 2 1 3 2 6 18 26 39 20 11 11 7 12 15 3 2 2 1 4 2 22 19 15 7 23 15 5 4 5 41 14 2 2 1 2 2 2 2 1 11 2 2 1 1 20 4 5 3 5 4 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 1 1 1 1 2 2 5 7 7 9 33 40 8 3 2 2 1 1 1 1 1 1 1 1 0 1 1 1 2 2 16 35 13 17 14 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 dd 1H J 16 68 | 79 79 dd 1H J 18 72 | 79 78 dd 1H J 68 79 | 77 77 dd 1H J 11 68 | 77 76 td 1H J 16 72 | 76 75 td 1H J 17 69 | 73 73 dq 1H J 10 79 | 46 45 dd 1H J 55 79 | 45 45 m 1H | 45 45 s 1H | 41 40 dq 4H J 68 85 | 13 13 td 6H J 7 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC1CCCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(F)cc21 | ir: 2 3 3 3 3 3 5 4 6 5 4 3 4 5 5 4 3 2 7 8 24 11 2 3 3 4 4 2 2 2 2 2 2 2 5 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 3 4 5 15 11 4 3 3 3 3 3 2 2 2 2 3 3 6 4 4 2 2 3 3 3 3 4 6 9 37 3 2 4 4 3 5 3 2 2 2 2 3 2 4 7 5 2 2 3 2 5 3 3 2 3 4 3 2 2 2 2 3 2 3 3 2 2 3 3 3 2 3 4 5 4 3 4 4 4 4 3 3 2 2 3 2 2 2 2 3 3 3 3 24 5 0 15 11 3 3 3 2 9 2 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 2 2 3 3 3 7 4 9 15 8 4 4 4 3 3 3 2 65 100 21 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 73 72 dt 2H J 10 77 | 73 72 ddd 1H J 7 46 79 | 71 71 m 2H | 71 70 m 2H | 55 55 dt 1H J 10 134 | 54 53 dt 1H J 9 134 | 36 35 tt 1H J 71 85 | 30 29 m 1H | 30 29 m 1H | 29 28 dd 1H J 87 157 | 27 26 m 1H | 20 19 m 1H | 18 15 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2cccc(OC)c2cn1 | ir: 14 19 10 14 24 14 0 100 53 25 18 17 11 13 33 16 10 10 10 14 27 11 14 17 12 12 19 12 12 31 40 15 10 10 9 9 27 9 10 10 9 9 9 16 19 10 10 18 12 21 12 15 18 17 28 29 10 9 10 20 15 37 47 31 15 33 45 8 10 16 21 60 13 12 9 14 11 10 9 9 10 13 19 11 10 27 14 11 9 9 9 9 10 27 48 9 11 13 41 13 10 10 41 58 28 12 13 13 13 12 12 17 12 9 8 16 10 11 14 12 15 18 16 10 9 10 11 12 10 13 37 64 26 13 11 10 11 9 9 51 22 10 10 10 9 10 10 10 16 10 22 20 9 9 9 10 10 11 16 39 10 9 9 10 10 7 11 70 10 12 9 7 9 10 9 8 9 10 9 8 9 9 9 8 9 9 9 8 9 9 8 8 9 9 8 8 9 9 9 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 9 9 9 9 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 9 9 9 9 10 9 11 10 9 11 10 12 14 17 14 34 54 100 23 12 11 9 8 9 10 9 8 9 9 9 8 9 9 9 8 9 9 9 9 9 9 9 8 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 9 9 9 8 9 9 9 8; 1HNMR: 95 95 s 1H | 84 84 d 1H J 19 | 77 76 m 1H | 75 74 t 1H J 78 | 69 69 m 1H | 40 40 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C1=C(c2nccnc2O[C@@H]2CC[C@@H](Nc3nc4ccccc4s3)CC2)CCOC1 | ir: 1 1 1 1 1 1 2 1 2 2 6 7 12 7 34 16 40 38 10 5 7 7 1 4 3 1 1 1 1 2 1 0 1 2 1 1 1 2 1 1 3 5 36 12 3 1 1 4 0 1 1 3 2 3 2 5 4 2 2 2 1 1 1 0 1 1 2 1 11 3 1 1 1 5 6 4 1 4 6 1 1 0 0 0 2 12 1 2 39 10 3 1 0 1 3 1 0 3 1 1 2 9 4 2 1 1 1 1 1 6 8 11 27 4 8 6 12 5 11 10 3 12 10 4 7 2 3 5 1 2 2 2 1 0 1 0 1 9 0 1 3 3 3 4 8 20 30 100 18 9 3 1 1 1 2 1 2 2 3 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 3 2 1 1 1 2 3 1 1 2 6 13 0 10 13 15 9 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 2 1 1 1 5 4 21 25 27 51 31 11 5 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 37 | 81 81 d 1H J 38 | 76 76 dd 1H J 16 71 | 74 73 dd 1H J 14 74 | 73 72 td 1H J 14 74 | 71 71 td 1H J 13 75 | 63 62 tt 1H J 9 36 | 52 52 d 1H J 73 | 48 47 tt 1H J 40 66 | 42 42 dt 2H J 9 37 | 38 37 t 2H J 54 | 37 36 dtt 1H J 30 59 71 | 29 29 m 2H | 21 19 m 4H | 19 18 m 2H | 17 16 dddt 2H J 58 86 134 176 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(CC(=O)O)c2cc(F)c(F)cc2C1=Cc1ccc(S(C)=O)cc1 | ir: 0 1 3 5 2 4 6 2 4 10 12 11 24 10 11 11 7 7 35 38 100 90 95 23 7 7 4 4 4 5 2 1 1 2 2 1 2 2 3 1 2 4 3 3 7 10 5 5 5 4 2 1 3 8 14 7 5 4 5 3 3 2 3 8 4 4 11 21 16 9 5 0 3 4 5 3 23 16 70 43 28 15 5 5 3 8 4 3 4 3 3 1 1 2 3 9 15 6 3 3 3 4 5 24 4 3 1 3 5 5 4 2 2 1 2 2 3 8 8 10 5 7 3 10 5 4 6 9 2 2 1 2 4 5 3 1 2 2 2 5 3 7 7 14 9 4 19 12 5 2 3 5 7 21 3 2 1 3 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 1 2 2 2 3 2 3 3 5 11 5 1 16 42 56 65 38 14 7 6 2 3 2 2 12 28 24 7 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 s 1H | 77 76 d 5H J 11 | 75 74 dd 1H J 47 122 | 74 73 dd 1H J 46 121 | 40 40 s 2H | 28 28 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. |
COc1ccc2[nH]cc(/C(C#N)=C/c3cccc(C(N)=O)c3)c2c1 | ir: 2 5 9 3 1 1 1 1 2 3 3 3 5 7 11 24 4 5 5 4 27 11 22 22 16 14 24 3 3 2 1 2 2 2 4 6 8 100 32 9 4 3 4 2 1 1 1 0 2 4 1 1 4 27 27 6 3 2 2 1 2 2 4 9 6 5 6 14 13 8 11 4 5 3 4 5 1 2 2 3 10 1 2 1 2 3 1 1 2 2 2 2 2 1 2 5 4 7 3 2 2 2 6 11 13 4 6 15 2 4 2 1 1 1 1 1 1 7 6 9 5 8 3 4 3 3 3 5 3 1 1 1 1 2 1 2 1 2 3 53 14 24 5 3 2 6 25 4 1 1 2 6 5 20 24 64 18 14 62 10 2 0 1 3 2 2 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 7 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 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 2 2 1 2 4 2 3 8 6 23 28 45 22 6 15 4 2 3 1 1 1 1 1 4 2 1 1 6 77 2 1 1 3 1 2 6 82 20 2 1 25 97 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 92 d 1H J 62 | 81 81 t 1H J 21 | 79 79 d 1H J 60 | 78 78 ddd 1H J 13 22 73 | 77 77 s 1H | 77 76 ddd 1H J 12 21 81 | 76 75 dd 1H J 74 81 | 74 74 s 2H | 73 73 d 1H J 75 | 73 72 d 1H J 27 | 68 68 dd 1H J 27 73 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.