Output
stringlengths 5
127
| Input
stringlengths 850
1.64k
| Instruction
stringclasses 1
value |
|---|---|---|
COC(=O)Nc1nc2ccccc2n1C(=N)Oc1ccccc1 | ir: 3 13 7 6 3 3 7 5 2 2 1 2 1 1 1 1 2 2 2 1 2 1 2 1 2 3 13 4 2 4 5 4 7 26 27 74 18 31 10 1 14 20 27 20 14 4 20 26 29 19 10 4 3 3 2 1 4 2 2 1 1 2 1 1 1 2 9 14 17 4 3 33 11 1 2 4 2 1 2 6 13 24 8 3 2 2 1 1 0 0 1 1 10 1 1 1 1 6 30 2 1 2 0 10 2 1 2 2 12 3 1 1 0 1 1 1 1 1 4 1 0 1 5 7 5 3 0 1 1 1 0 2 1 3 5 2 0 4 23 10 4 5 8 30 10 7 5 5 5 9 100 13 8 64 23 10 2 1 1 3 2 5 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 1 2 1 3 5 3 12 32 47 6 5 1 1 1 1 1 1 1 0 1 0 1 6 75 33 10 4 2 2 5 48 42 68 5 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 79 79 dd 1H J 15 65 | 78 78 dd 1H J 17 74 | 75 74 ttd 5H J 15 72 144 | 74 73 ddt 1H J 14 66 80 | 70 70 m 2H | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1(c2nc3ccccc3o2)CC1 | ir: 3 3 5 8 6 5 3 4 3 4 7 5 3 7 7 16 18 12 12 19 51 35 30 15 14 7 6 3 2 3 4 3 3 3 3 3 4 3 2 3 6 9 30 21 6 4 5 12 3 3 4 4 3 3 3 2 2 3 2 2 2 3 3 2 3 3 4 3 3 5 5 3 3 4 5 9 11 36 25 22 14 10 8 5 4 4 5 13 4 3 3 3 4 9 12 12 8 3 4 2 3 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 3 3 4 6 5 8 9 11 16 6 4 4 3 3 3 4 4 6 29 10 5 9 8 5 19 14 31 10 7 4 7 6 6 5 2 3 3 3 2 3 2 4 2 2 3 2 2 2 2 2 2 2 2 2 3 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 3 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 3 3 3 2 2 3 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 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 4 3 13 5 4 3 3 9 34 22 9 13 16 4 0 4 10 44 100 14 1 4 5 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 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; 1HNMR: 77 77 m 1H | 76 75 dd 1H J 17 75 | 75 74 m 2H | 19 18 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. |
c1cc2c(c(Cc3c[nH]cn3)c1)OCOC2 | ir: 1 5 6 8 14 16 9 8 7 6 7 4 1 5 5 5 2 5 4 2 1 4 4 2 3 6 6 3 10 12 19 3 3 6 5 4 5 14 33 94 71 58 60 52 18 13 24 23 7 24 12 12 12 7 4 3 5 6 4 3 6 6 12 3 11 16 39 7 6 9 6 4 5 13 15 7 11 8 6 11 16 34 3 6 7 8 9 48 62 83 51 20 14 10 6 7 40 18 67 24 28 10 5 6 14 9 14 15 10 6 0 38 5 6 15 5 10 18 18 31 24 19 12 31 33 15 11 8 6 5 2 4 5 4 8 17 44 15 5 19 28 20 3 5 5 3 3 6 5 3 2 5 4 1 2 7 11 3 13 3 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 4 4 3 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 1 3 4 3 1 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 3 4 2 2 4 3 2 3 4 4 3 2 4 4 3 3 4 4 4 5 12 12 18 14 9 5 4 7 7 8 51 24 56 49 58 100 49 75 9 11 8 4 5 5 9 10 14 8 6 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 78 78 dd 1H J 16 59 | 73 73 dq 1H J 9 79 | 72 72 dq 1H J 9 79 | 71 71 ddt 1H J 9 18 49 | 70 70 t 1H J 81 | 52 51 s 2H | 46 46 d 2H J 7 | 43 42 t 2H J 9 | 40 39 dd 1H J 49 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1[C@H](O)COCc1ccccc1 | ir: 14 12 5 3 3 2 1 2 3 2 0 2 7 7 1 2 5 10 9 14 36 54 14 6 4 9 9 2 1 2 8 3 3 3 5 3 2 2 2 1 13 2 2 3 4 2 1 1 2 0 2 2 2 7 43 6 4 6 2 1 1 0 3 1 3 1 4 2 10 11 3 3 2 3 4 3 3 5 20 15 4 2 5 4 9 9 4 7 12 22 27 5 2 1 1 3 2 9 1 1 1 1 0 1 0 1 1 1 1 2 0 1 0 1 1 1 0 1 3 10 7 8 8 8 7 2 2 2 2 1 1 1 1 0 1 8 1 1 0 2 2 54 12 14 13 18 6 4 9 2 2 7 5 3 1 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 1 1 1 1 1 2 5 3 1 6 5 19 56 26 19 5 4 5 6 6 100 42 58 5 1 1 2 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 76 76 m 2H | 76 75 m 2H | 74 73 m 8H | 55 55 dt 1H J 51 62 | 46 45 m 2H | 39 39 dd 1H J 52 114 | 39 38 d 1H J 62 | 37 36 dd 1H J 51 115 | 24 23 s 2H | 17 16 m 2H | 14 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)NC1CCN(c2ccc(Br)cc2)CC1 | ir: 6 7 4 7 1 4 7 3 4 3 3 3 4 4 2 3 2 1 2 2 2 2 1 2 3 2 6 19 20 57 31 18 6 4 2 0 0 2 2 0 1 2 2 0 1 2 1 0 1 3 2 1 10 47 25 10 8 8 5 3 2 6 11 6 5 5 7 5 5 9 2 2 4 6 5 4 6 3 6 6 3 2 0 39 7 10 1 1 2 2 4 3 4 7 3 1 4 13 9 5 6 3 1 3 4 8 9 12 8 21 7 3 7 4 3 4 6 4 2 4 2 2 5 5 3 2 2 4 4 3 1 2 2 2 1 1 2 1 2 1 2 2 2 4 11 77 8 100 64 42 12 5 17 23 3 2 1 2 2 2 2 0 23 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 2 3 1 2 2 5 4 3 2 3 3 3 5 6 7 24 31 76 57 19 6 4 5 3 3 2 0 2 2 1 1 1 1 1 1 1 1 1 1 2 3 30 23 55 5 3 4 3 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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: 74 73 m 2H | 69 68 m 2H | 42 42 d 1H J 81 | 42 41 q 2H J 63 | 37 36 m 1H | 35 34 ddd 2H J 59 86 132 | 33 32 ddd 2H J 59 86 132 | 19 18 dddd 2H J 44 59 86 130 | 16 15 dddd 2H J 44 59 86 130 | 12 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nc(Nc3ccc(C(=O)N4CCC(=O)CC4)cc3)c3n[nH]cc3c2c1 | ir: 2 2 2 5 13 3 3 5 1 3 3 4 3 5 4 6 9 6 9 13 3 8 11 42 59 6 7 2 3 5 2 1 5 7 4 7 6 10 28 16 3 6 4 1 2 7 4 2 21 4 3 2 5 1 4 10 43 3 9 7 7 1 5 1 3 3 7 17 14 3 4 2 1 2 1 2 2 2 1 1 2 1 4 1 2 2 1 2 11 4 2 1 4 8 1 6 5 3 2 4 16 3 0 3 9 7 1 3 4 3 2 14 5 3 5 10 5 14 13 5 9 8 7 8 11 21 5 9 5 6 1 2 4 10 18 2 2 2 26 47 7 2 1 11 21 11 9 9 14 30 12 13 9 55 9 6 51 3 1 41 2 1 1 3 16 4 2 11 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 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 2 2 1 2 5 3 2 2 3 2 1 2 3 4 5 8 12 14 24 30 12 19 2 3 1 2 1 2 2 2 1 1 2 1 1 1 3 4 5 10 2 10 14 100 63 8 2 1 1 1 1 2 2 1 1 4 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 s 1H | 83 82 d 1H J 36 | 80 80 d 1H J 83 | 78 77 m 5H | 74 74 d 1H J 29 | 71 70 dd 1H J 27 84 | 39 38 s 3H | 38 37 m 4H | 27 26 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C1=C(c2cc3c(OCCN4CCOCC4)cccc3[nH]2)CCC1 | ir: 1 5 3 3 2 4 1 3 0 8 2 5 18 12 20 5 3 4 4 1 3 1 2 4 2 1 3 2 3 6 11 31 1 3 2 0 0 2 1 1 2 3 8 2 4 12 14 100 3 16 21 7 4 6 2 2 4 4 2 0 1 1 8 3 14 4 3 1 2 2 5 3 6 7 5 6 5 15 2 2 5 24 35 5 8 3 2 1 1 1 1 1 3 7 2 1 3 11 13 4 2 8 8 6 3 2 4 6 4 31 9 4 12 19 9 4 2 2 1 1 2 2 0 1 2 4 1 1 3 24 5 2 2 1 2 4 2 1 3 3 2 4 1 2 6 24 2 1 0 0 2 2 6 1 0 1 1 7 10 10 22 1 6 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 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 2 2 4 3 3 1 1 1 2 3 2 15 9 12 40 38 7 5 3 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 0 2 2 3 5 33 18 77 12 3 1 4 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 73 72 dd 1H J 8 80 | 72 72 s 1H | 72 71 m 1H | 69 68 m 1H | 63 62 tp 1H J 8 35 | 42 41 t 2H J 59 | 37 37 t 4H J 47 | 29 27 m 5H | 26 25 m 4H | 23 22 dtd 1H J 33 59 118 | 19 18 pd 2H J 9 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc2nc(C(F)(F)c3ccc(F)cc3)[nH]c(=O)c2s1 | ir: 7 7 7 7 7 7 7 7 7 7 7 8 9 8 7 7 7 7 10 13 17 11 12 12 7 7 7 8 10 10 7 9 8 10 12 8 7 7 7 7 7 7 7 7 8 8 15 95 45 33 11 9 9 7 15 18 10 8 9 11 7 7 7 8 7 7 7 7 7 8 8 7 11 8 7 7 7 7 7 7 7 7 7 7 9 8 9 8 7 10 7 7 7 7 7 7 7 7 7 8 7 8 9 7 7 7 7 7 9 8 15 8 8 9 13 9 8 11 14 8 7 7 9 9 8 10 10 8 7 7 7 7 7 7 11 25 6 7 8 6 6 8 8 6 6 10 12 0 27 7 8 10 11 10 7 9 8 6 8 16 100 15 9 6 7 8 7 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 8 14 10 15 26 9 11 10 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 14 12 20 13 8 8 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 75 75 ddt 3H J 17 33 78 | 72 72 m 3H | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nn(-c2ccccc2CBr)c(=O)n(Cc2ccc(Cl)cc2)c1=O | ir: 3 3 5 1 2 5 3 2 2 14 4 3 3 7 4 1 1 9 2 5 7 2 18 6 0 2 1 0 5 4 2 1 0 2 7 3 3 4 1 1 4 3 7 16 12 5 1 2 1 2 1 2 2 8 64 27 2 4 2 6 1 1 1 0 1 1 1 1 2 4 3 1 1 1 2 1 5 3 2 1 1 1 1 1 1 1 6 4 5 2 1 2 2 5 19 2 1 1 3 3 1 2 3 3 8 5 21 19 3 3 0 7 1 3 0 1 2 2 2 2 3 1 1 6 6 2 3 3 1 4 4 8 2 0 0 11 24 40 39 2 1 1 2 11 3 2 17 10 17 5 2 0 12 47 0 3 2 1 10 7 24 1 1 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 0 1 1 0 0 1 1 0 1 1 2 2 2 1 1 1 1 2 2 3 7 6 18 100 21 9 4 7 1 1 2 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 1H | 75 74 m 2H | 74 73 m 6H | 52 52 m 2H | 46 45 d 2H J 9 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CO)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 | ir: 1 5 6 7 6 4 3 2 3 3 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 1 2 1 2 3 2 8 16 5 5 7 1 2 2 1 1 1 1 3 4 2 2 2 1 6 10 35 22 4 3 2 1 0 1 1 1 0 13 0 2 2 1 4 1 1 1 5 1 2 3 7 1 2 1 1 2 2 8 13 39 9 6 4 1 3 4 4 2 2 6 26 26 1 1 3 3 2 1 1 1 1 0 2 24 7 2 2 0 2 1 1 2 1 2 1 4 32 9 3 1 1 1 1 0 0 1 2 8 11 6 2 2 0 0 1 1 1 2 4 33 37 29 6 13 6 1 2 1 0 1 3 73 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 1 0 0 0 1 1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 2 2 3 9 5 37 46 26 3 2 1 2 4 10 100 6 2 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; 1HNMR: 86 86 dq 1H J 12 24 | 82 82 ddt 1H J 13 31 70 | 73 73 d 1H J 70 | 70 70 m 2H | 69 68 m 2H | 45 45 m 1H | 38 37 m 2H | 36 35 ddd 1H J 40 70 109 | 14 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)/C(=N/OC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1 | ir: 28 23 23 35 43 56 25 42 22 11 5 15 21 18 8 11 17 9 17 17 23 12 5 10 12 5 4 14 19 11 5 11 20 19 11 18 12 42 25 21 11 1 6 15 8 1 8 16 11 6 12 19 9 5 76 98 18 12 12 22 9 4 9 13 11 78 40 43 28 10 25 30 10 5 14 16 6 4 11 15 18 13 20 32 57 38 70 37 28 9 13 15 7 13 28 31 8 11 17 16 22 89 33 15 18 63 50 26 9 15 27 10 11 15 18 9 7 9 12 13 16 12 52 11 4 15 19 8 4 16 16 13 23 100 81 13 3 14 17 8 4 8 9 3 3 8 8 2 7 16 24 15 13 19 11 12 6 10 7 1 4 11 10 3 6 10 6 0 5 10 6 0 6 11 5 0 6 10 5 1 7 10 5 1 7 10 4 2 7 9 4 2 8 9 3 2 8 9 3 3 8 8 3 3 9 8 2 4 9 7 2 4 9 7 2 4 10 6 1 5 10 6 1 5 10 6 1 5 11 5 1 6 10 5 1 6 10 5 2 7 9 5 2 7 9 4 2 7 9 4 3 8 8 4 3 8 8 3 3 8 8 3 4 9 7 3 4 9 7 4 9 11 8 6 8 12 12 4 10 11 12 4 13 41 36 29 75 73 68 9 8 15 7 3 8 11 6 2 7 9 4 3 8 10 4 3 7 9 4 3 8 8 3 3 8 8 3 4 8 7 3 4 9 7 3 4 9 7 2 5 9 6 2 5 9 6 2 5 10 6 1 5 10 5 1 6 10 5 2 6 9 5 2 6 9 5 2 7 9 4 3 7 8 4 3 7 8 4 3 8 8 4 4 8 7 3 4 8 7 3 4 8 7 3 5 9 7 3 5 9 6 2 5 9 6 2 5 9 6 2; 1HNMR: 81 80 m 1H | 79 78 m 2H | 40 39 m 1H | 38 38 s 3H | 33 32 s 3H | 21 20 m 1H | 19 17 m 5H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1CCCc2c1cncc2N1Cc2cc(Cl)ccc2C1=O | ir: 2 2 6 1 2 1 0 2 1 2 1 2 2 5 8 3 3 2 0 1 2 1 1 2 2 1 7 10 2 2 2 2 1 1 1 2 2 2 2 9 13 9 2 2 5 3 1 2 3 1 1 2 2 2 4 7 2 1 3 2 2 2 3 5 3 1 6 11 6 4 10 16 4 5 15 5 3 1 2 3 2 5 7 3 1 1 2 4 1 3 3 1 1 1 1 1 1 3 5 1 1 5 2 1 1 1 2 1 1 1 2 2 6 5 4 1 1 2 2 1 2 2 2 1 2 4 6 3 3 6 10 4 8 12 6 3 2 10 4 1 1 2 1 0 0 1 1 0 0 1 1 3 1 4 5 0 3 2 8 9 6 3 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 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 0 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 3 3 1 1 1 1 1 2 7 4 3 7 16 9 1 2 2 2 1 1 1 1 2 1 1 2 4 15 12 4 2 1 1 4 100 55 5 1 1 1 2 0 1 2 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 3 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 1 1 1 0 1 1 1 0; 1HNMR: 85 85 d 1H J 16 | 84 83 dd 1H J 7 16 | 80 80 d 1H J 89 | 74 74 dd 1H J 25 89 | 73 73 dt 1H J 9 25 | 50 49 d 2H J 10 | 40 39 ttd 1H J 7 48 58 | 31 30 m 2H | 21 20 m 1H | 20 17 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1ccc(-c2noc3c2CCc2cc(C=O)ccc2-3)cc1 | ir: 1 2 11 7 2 3 2 2 2 1 3 4 6 5 2 1 2 3 3 1 1 1 1 1 1 10 5 3 2 2 1 1 2 3 3 1 2 1 1 4 1 2 13 1 1 3 6 5 4 2 11 12 3 5 13 46 37 6 9 15 5 3 1 1 7 8 3 6 2 10 8 3 2 6 4 1 2 2 1 1 1 1 1 1 4 5 2 3 2 14 16 9 4 4 3 1 2 7 7 3 5 3 1 1 1 1 1 12 5 23 5 11 11 8 10 7 14 6 18 38 15 17 9 4 9 7 3 8 4 6 3 1 5 21 4 2 1 1 4 1 1 1 1 11 8 1 2 5 2 3 17 29 8 30 4 2 2 0 1 2 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 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 1 1 1 1 1 2 5 3 2 2 5 7 8 7 6 7 5 6 4 8 55 65 19 100 76 30 9 6 6 4 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 99 99 s 1H | 79 78 m 2H | 78 77 dd 1H J 19 81 | 75 75 m 2H | 73 72 dt 2H J 9 86 | 32 31 dd 2H J 68 77 | 29 28 td 2H J 8 71 | 26 26 tt 2H J 9 64 | 17 16 qt 2H J 64 76 | 10 9 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C=P(C)(C)C | ir: 11 11 12 20 29 17 13 7 8 5 3 5 6 4 3 5 6 4 3 5 5 3 3 5 5 3 6 5 5 3 3 5 5 4 5 8 10 10 5 7 7 10 6 12 5 3 4 6 8 5 5 8 7 7 8 8 5 4 4 5 5 3 5 6 5 6 9 12 8 23 25 38 24 16 20 72 67 10 10 8 5 4 6 5 4 4 5 5 4 4 5 5 3 4 5 5 4 4 5 5 4 4 8 14 89 30 9 6 5 5 6 5 6 5 8 6 9 19 33 74 28 90 68 66 28 9 12 8 7 5 6 6 5 7 10 12 25 44 37 14 37 9 3 13 30 100 90 10 4 12 9 0 2 8 6 1 3 7 5 1 3 7 5 1 4 7 4 2 4 7 4 1 4 7 4 2 4 6 4 2 4 6 4 2 4 6 4 2 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 2 3 5 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 3 5 6 4 3 4 6 4 3 4 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 4 5 11 14 18 21 8 6 3 4 6 5 3 7 8 10 45 93 54 59 33 38 29 13 17 6 5 5 4 5 6 4 4 4 5 4 4 5 5 4 3 4 5 4 3 4 5 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 3 4 5 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 45 44 dh 1H J 16 29 | 38 37 s 2H | 13 12 ddp 10H J 13 101 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cl)cc(C(C)C)c2oc(S)nc12 | ir: 7 39 20 12 34 25 47 28 12 8 7 5 5 4 3 7 10 4 3 4 8 9 3 6 5 3 2 4 4 2 3 5 5 2 3 6 7 7 5 7 4 2 3 5 5 2 3 6 5 2 5 6 6 4 3 6 4 1 4 7 4 4 14 16 8 10 8 19 19 34 18 23 46 11 9 9 10 11 11 7 6 6 6 5 3 3 4 7 5 3 5 4 2 3 5 4 3 4 7 5 2 3 6 6 12 8 8 6 3 4 5 4 1 4 5 4 3 7 6 7 4 6 7 6 4 5 5 3 4 5 6 3 2 4 5 3 3 4 9 9 5 5 4 2 2 4 4 3 10 7 4 2 3 5 5 2 3 5 4 3 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 5 5 3 2 4 5 3 2 4 4 2 3 5 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 6 3 1 3 6 3 1 4 6 3 0 4 8 4 31 100 31 5 6 4 3 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 7 5 5 4 3 3 5 4 3 5 6 5 3 7 12 8 7 24 53 15 5 5 5 4 3 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 73 73 d 1H J 9 | 58 58 s 1H | 33 32 pd 1H J 9 64 | 27 27 s 3H | 12 12 d 7H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC1CCN(Cc2cc(-c3ccccc3)no2)CC1 | ir: 28 8 5 4 9 4 2 4 7 4 1 7 11 16 6 28 30 11 8 7 5 4 2 8 8 3 3 7 11 12 31 20 7 11 4 9 5 2 5 13 21 28 40 18 8 14 14 12 16 10 12 9 11 15 10 31 13 10 9 39 22 38 44 53 11 48 100 39 38 45 37 62 26 26 18 60 24 24 20 13 34 41 79 21 12 6 12 9 9 6 6 5 6 9 10 5 4 5 9 16 28 16 7 6 5 7 6 10 10 10 6 5 3 5 6 7 5 6 9 7 15 17 36 22 10 14 16 17 24 36 23 22 47 30 76 56 27 21 23 50 35 10 14 12 34 43 18 11 6 3 4 3 7 9 58 14 4 7 4 2 3 5 14 7 3 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 3 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 3 3 1 2 4 3 1 2 4 4 4 7 7 6 4 3 6 5 5 10 23 24 15 37 88 46 27 62 24 5 4 8 9 7 11 15 16 16 41 50 21 22 15 14 16 15 28 52 11 10 4 5 6 2 2 3 3 3 3 3 3 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 77 77 m 2H | 75 75 m 2H | 74 73 m 1H | 66 66 t 1H J 9 | 42 42 d 2H J 10 | 27 26 m 4H | 23 23 ddd 2H J 53 80 115 | 19 18 ddt 2H J 53 81 132 | 16 15 ddt 2H J 52 79 131 | 15 14 qt 1H J 42 52 | 14 13 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]cc4NC(=O)/C=C/c4ccccc4)nc3cc21 | ir: 5 4 5 3 2 3 2 8 4 2 5 5 7 3 2 4 6 1 5 7 4 4 4 1 9 8 16 9 24 37 23 10 11 7 7 9 10 3 6 15 10 17 100 61 55 14 6 4 2 5 8 2 2 4 2 2 5 2 1 1 1 3 2 1 6 4 21 14 23 87 13 4 2 5 12 5 4 4 4 4 19 12 9 15 14 43 16 7 2 5 5 4 3 5 3 1 1 2 5 6 6 2 2 2 3 61 2 1 2 2 8 17 5 4 9 1 9 1 5 9 11 33 51 19 33 30 12 20 29 36 22 6 5 5 9 16 1 2 5 10 4 9 26 20 14 7 54 21 37 48 48 15 19 4 8 71 5 5 2 1 1 0 1 1 2 0 1 7 1 0 0 1 0 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 3 1 0 0 1 2 2 1 2 1 1 3 5 11 30 36 16 29 39 18 16 7 8 45 31 22 28 16 11 19 27 58 32 14 5 1 2 2 2 3 11 56 34 41 21 10 4 7 3 2 2 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: 80 80 d 1H J 33 | 78 78 s 1H | 76 75 ddt 3H J 17 46 66 | 74 73 m 4H | 73 73 m 1H | 72 72 s 1H | 67 67 d 1H J 161 | 40 39 q 3H J 73 | 16 15 s 6H | 13 13 t 4H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@@H](NC(N)=S)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 | ir: 1 2 1 1 2 4 2 1 2 2 2 2 1 1 1 1 1 1 2 1 1 2 4 3 3 2 4 4 11 8 41 17 23 4 8 4 5 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 3 3 6 3 9 0 2 4 1 2 1 2 1 1 1 1 1 5 1 2 2 2 3 3 2 5 8 2 3 1 2 1 1 5 2 2 3 3 4 3 1 1 3 2 2 1 1 1 1 1 1 2 1 2 1 4 3 3 1 4 1 1 1 3 2 6 3 12 6 5 4 2 1 3 1 3 1 3 8 2 3 3 2 1 2 3 2 1 1 1 2 1 4 9 9 8 5 2 1 1 2 2 3 1 2 19 47 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 4 5 4 6 7 3 1 1 1 1 2 4 51 4 2 1 0 1 1 0 1 6 2 1 1 1 11 13 4 4 5 2 3 13 100 6 1 5 2 2 2 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 86 | 77 76 s 2H | 73 73 m 2H | 73 72 m 2H | 45 44 dddd 1H J 15 30 59 118 | 39 38 m 2H | 36 36 t 2H J 61 | 35 34 ddd 1H J 38 65 123 | 22 21 ddd 1H J 38 64 137 | 21 19 m 2H | 10 10 s 2H | 10 10 s 2H | 10 9 ddd 6H J 15 70 187 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc([C@@H]2CCCN(C(=O)OCc3ccc(C(F)(F)F)cc3)C2)cc1OCC(=O)O | ir: 4 13 6 9 17 9 0 21 14 26 44 17 4 9 26 6 4 8 10 28 14 100 60 14 8 9 10 5 5 1 1 1 1 2 2 0 1 2 2 1 1 3 1 0 2 9 10 9 3 7 3 2 6 22 67 23 4 7 8 1 2 3 3 3 6 6 17 13 12 10 1 5 2 2 1 0 9 12 23 42 10 4 4 3 5 4 10 5 5 9 2 2 2 3 2 5 42 11 49 41 54 5 9 4 3 5 5 2 2 4 6 18 61 7 0 2 5 4 8 14 11 20 13 7 9 14 7 11 5 5 2 4 4 7 7 4 2 2 1 2 1 4 4 25 10 4 4 6 11 12 51 14 2 2 10 2 1 1 1 1 0 0 20 1 1 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 2 1 2 1 2 4 3 2 3 3 3 2 6 11 16 15 32 39 27 10 4 2 7 3 2 10 24 78 12 6 1 1 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 77 76 dq 2H J 14 72 | 76 75 dt 2H J 9 71 | 72 71 dq 1H J 10 83 | 70 69 m 1H | 68 67 dd 1H J 7 19 | 52 52 t 2H J 9 | 46 46 s 2H | 39 38 dd 1H J 30 120 | 37 36 m 2H | 34 34 ddd 1H J 33 62 121 | 28 27 m 1H | 22 22 d 3H J 10 | 20 19 m 1H | 18 17 m 2H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1nc(-c2cccc(C#Cc3ccccc3)c2)c2cc(OC)c(OC)cc2n1 | ir: 13 26 20 16 13 26 10 10 4 6 6 3 2 4 3 3 2 5 2 3 2 4 3 2 3 7 4 5 4 9 9 6 4 10 4 4 3 11 7 8 5 4 3 7 3 22 18 9 5 12 11 7 5 7 11 18 56 56 40 0 4 9 5 3 16 11 4 10 33 40 14 7 9 4 10 6 4 3 13 4 3 3 3 3 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 5 23 5 7 2 2 3 2 3 5 22 4 2 5 11 5 2 7 4 7 10 4 7 7 17 15 13 7 3 2 2 3 2 5 6 6 24 3 9 23 4 11 40 53 85 12 100 8 4 6 12 19 45 17 59 10 10 66 4 3 24 2 3 2 2 4 10 3 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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 3 3 3 2 3 3 2 2 3 2 2 3 2 3 3 4 3 5 9 5 16 42 77 18 4 4 3 5 4 4 6 4 2 2 2 3 3 2 3 4 9 3 4 3 3 4 39 41 28 9 4 3 3 4 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 81 80 t 1H J 22 | 78 78 ddd 1H J 14 22 75 | 76 75 m 5H | 74 73 m 3H | 72 72 s 1H | 56 55 q 1H J 46 | 39 39 s 2H | 39 38 s 2H | 31 30 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncn(C(C)C)n1 | ir: 5 15 15 16 13 10 4 3 2 3 4 2 1 4 6 3 1 3 3 3 0 2 3 1 1 2 2 1 1 3 6 6 5 14 23 31 13 12 8 2 2 3 2 2 2 8 11 26 17 25 5 4 4 4 7 8 18 7 12 9 5 4 5 15 10 14 9 13 9 6 6 8 6 36 24 29 21 19 13 5 19 16 29 2 6 4 2 2 4 10 7 20 11 18 27 45 20 23 8 28 16 10 5 6 7 10 13 13 12 21 11 14 7 13 7 10 15 19 29 24 32 33 32 24 18 24 22 19 21 7 11 7 9 3 1 3 5 5 3 4 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 2 2 0 1 2 2 0 1 3 2 0 2 3 2 0 1 3 2 0 2 2 2 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 2 2 3 1 2 2 3 2 12 15 8 15 6 7 3 4 3 5 10 10 28 24 77 75 100 58 23 33 54 53 28 6 6 5 2 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 82 81 d 1H J 7 | 47 46 m 1H | 24 24 s 2H | 16 16 d 6H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1Oc2cc(OC)ccc2CCC1=O | ir: 6 31 60 25 14 22 11 7 5 3 4 1 6 6 7 7 9 11 10 4 8 3 3 3 1 2 10 11 16 6 10 11 4 2 3 1 3 2 2 4 4 4 5 2 1 2 1 2 1 4 3 2 12 19 6 10 3 2 7 9 2 5 5 7 7 18 29 46 15 10 2 2 4 18 12 15 7 5 1 2 0 0 1 1 1 1 4 7 2 1 5 2 7 12 8 12 5 6 3 3 1 2 1 1 1 1 1 1 4 2 2 2 4 6 6 7 9 7 4 7 6 11 21 11 17 12 10 14 8 7 5 3 1 2 1 2 1 1 0 3 5 9 16 100 66 22 21 5 5 13 12 5 4 12 12 1 1 1 0 1 1 15 35 2 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 2 2 2 2 3 5 6 3 5 5 8 5 8 12 19 15 15 43 72 8 5 0 1 2 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dt 1H J 9 84 | 66 65 dd 1H J 23 83 | 65 65 d 1H J 23 | 53 53 s 1H | 38 38 s 3H | 37 37 s 3H | 30 28 m 3H | 28 27 dt 1H J 86 156 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(N(CCO)CCO)c(C(F)(F)F)c1 | ir: 2 2 2 3 5 4 5 2 1 5 7 8 7 2 3 6 6 3 6 8 4 5 3 6 4 4 6 6 2 2 1 1 6 3 1 1 6 2 2 2 3 1 0 1 1 2 1 1 1 4 2 1 2 0 2 6 8 2 2 1 2 2 1 2 1 2 1 3 3 2 3 2 1 2 3 1 1 1 1 2 2 1 2 2 16 11 5 4 7 11 37 33 20 17 17 25 12 13 11 24 9 2 3 1 1 1 2 4 0 1 1 2 1 1 2 1 0 1 1 1 1 5 2 3 1 1 2 3 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 1 9 1 1 6 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 0 0 0 1 1 0 1 0 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 0 2 2 4 1 5 21 14 12 4 43 60 100 20 33 39 17 5 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dq 1H J 9 20 | 75 75 dd 1H J 22 70 | 70 69 d 1H J 69 | 44 44 t 2H J 61 | 37 36 q 4H J 58 | 35 34 t 4H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cl)cc1CC1CNC(=O)CN(C(=O)Nc2ccc(C(=O)O)cc2)C1=O | ir: 3 4 5 4 5 3 2 2 2 3 5 5 6 13 15 10 18 6 13 9 32 26 84 40 14 6 8 16 11 12 27 56 15 17 22 11 7 8 8 29 31 13 5 6 15 20 31 3 5 8 6 6 9 3 12 10 24 19 6 4 2 4 1 1 5 4 4 4 5 9 2 2 3 3 5 2 6 13 30 23 5 3 1 2 11 4 6 3 13 4 4 2 2 2 1 5 5 2 3 4 4 3 5 2 10 6 9 5 3 2 0 3 5 5 4 15 15 6 1 7 5 3 4 3 3 6 9 7 8 10 4 5 4 5 4 3 6 6 5 3 6 1 22 33 11 13 4 14 13 3 24 42 90 63 60 32 8 4 2 1 2 2 1 11 3 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 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 2 2 4 3 2 2 2 3 2 3 3 9 10 12 79 10 8 2 2 3 3 2 2 22 100 8 2 2 1 2 2 2 3 2 3 9 9 13 45 57 23 6 8 5 2 2 1 2 1 0 1 1 1 0 1 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 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: 80 79 m 2H | 76 75 m 2H | 72 71 m 3H | 68 68 m 1H | 44 43 m 2H | 38 37 m 1H | 38 38 s 3H | 36 35 dt 1H J 61 128 | 35 34 tt 1H J 59 81 | 32 31 ddd 1H J 9 82 155 | 29 28 ddd 1H J 8 81 154 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccccc1)c1nc2cc(C(c3ccccc3)n3ccnc3)ccc2[nH]1 | ir: 19 8 11 21 12 5 6 9 11 6 4 9 9 5 3 8 12 4 2 7 8 8 7 8 7 4 4 8 12 11 14 43 9 10 17 53 19 24 14 49 40 32 64 62 17 4 12 13 17 8 5 14 12 28 9 16 8 1 5 9 4 0 7 13 8 11 17 17 36 6 9 8 4 2 7 11 8 11 10 20 10 6 40 18 11 4 28 8 26 8 15 11 14 9 9 9 8 22 8 16 10 7 8 7 4 27 13 7 79 7 8 12 6 9 10 6 2 7 11 7 4 14 20 8 5 18 47 12 7 8 9 7 10 21 10 82 13 8 15 15 4 13 20 22 19 28 17 4 5 8 8 7 25 25 8 5 5 7 5 3 4 6 5 2 5 12 6 2 4 7 5 2 4 7 4 2 5 7 4 2 5 6 4 2 5 6 3 2 5 6 3 2 5 6 3 3 6 6 3 3 5 5 3 3 6 5 2 3 6 5 2 4 6 5 2 4 6 5 2 4 6 4 2 4 7 4 2 4 7 4 2 4 6 4 2 4 7 4 3 5 6 4 2 5 6 3 2 5 6 3 3 5 5 3 3 5 5 3 3 5 5 3 3 6 5 3 4 7 5 3 4 6 6 2 4 6 5 4 5 7 5 6 10 13 22 22 30 100 79 72 22 23 10 6 9 9 6 3 5 7 4 2 5 7 4 3 6 7 5 4 7 10 10 28 14 10 11 9 8 5 3 4 7 6 3 4 6 5 3 4 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 3 5 6 4 2 5 6 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2; 1HNMR: 79 79 dq 2H J 17 79 | 77 77 dd 1H J 7 16 | 77 76 dt 1H J 10 21 | 76 76 m 1H | 75 75 m 2H | 75 75 d 1H J 67 | 75 74 m 1H | 73 72 m 5H | 72 71 m 2H | 62 61 q 1H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)nc2)c2c3cc(Br)ccc3ncc21 | ir: 5 7 6 6 31 14 39 5 2 4 5 6 3 6 6 7 2 18 4 3 7 15 5 4 3 7 13 6 8 5 10 7 4 3 8 3 21 15 15 10 60 48 6 4 5 5 17 23 9 5 5 4 12 6 42 37 79 17 6 3 6 4 4 2 5 14 5 12 15 23 19 11 5 4 4 8 5 4 4 7 5 4 4 3 9 17 5 11 13 10 5 5 8 28 26 11 14 14 3 4 10 13 7 4 6 11 15 4 5 3 8 12 9 5 3 5 6 4 5 9 25 6 7 16 5 5 3 5 9 9 13 6 12 3 3 5 5 16 98 6 5 2 2 6 6 8 5 5 21 66 99 8 7 8 100 13 16 3 5 48 4 7 5 3 3 2 14 0 2 4 3 3 3 3 3 3 3 3 4 6 4 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 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 3 3 3 2 3 4 6 7 3 4 3 2 3 4 3 3 4 7 6 5 22 22 12 79 24 16 17 17 6 5 6 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 93 93 d 1H J 19 | 88 88 s 1H | 82 82 d 1H J 27 | 78 78 d 1H J 84 | 76 76 m 2H | 75 75 d 1H J 60 | 36 36 s 3H | 18 18 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1C[C@H](N(C)C(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O | ir: 5 3 3 3 1 2 2 3 2 2 3 1 1 5 12 5 5 2 4 3 2 3 3 3 5 7 4 12 4 6 4 8 2 3 3 3 3 4 6 7 18 12 7 6 2 1 3 2 8 3 2 2 1 1 1 2 1 2 1 1 1 4 2 2 2 2 2 4 4 2 2 4 2 1 1 1 2 1 3 7 6 4 4 3 1 1 1 1 1 1 1 1 2 1 1 1 4 5 5 11 5 5 4 3 2 2 2 6 12 3 3 23 2 12 12 6 2 5 4 3 2 6 8 8 5 5 11 22 16 8 4 5 2 21 8 2 3 1 4 6 14 4 4 9 15 26 10 100 10 35 4 1 0 2 2 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 3 2 3 3 4 3 3 8 7 8 21 6 4 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 3 30 12 1 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 t 1H J 22 | 78 77 ddd 1H J 12 22 77 | 77 77 ddd 1H J 11 22 107 | 75 75 dd 1H J 76 107 | 74 74 d 1H J 82 | 44 43 dddd 1H J 18 26 44 84 | 41 41 ddd 1H J 49 62 77 | 37 36 s 2H | 36 35 ddd 1H J 56 75 130 | 35 34 dddd 1H J 17 56 75 128 | 30 28 m 2H | 24 23 m 4H | 21 20 m 2H | 19 17 m 4H | 15 14 m 2H | 11 11 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1n(-c2ccc(Cl)c(Cl)c2)c(=O)n(SC(Cl)(Cl)Cl)n1SC(Cl)(Cl)Cl | ir: 3 2 7 18 16 24 6 9 5 4 5 7 3 4 3 3 5 6 15 47 7 10 10 4 2 3 2 4 1 2 2 1 2 10 6 1 0 2 2 1 1 2 2 9 7 4 2 2 3 23 6 3 3 2 11 63 15 34 19 12 2 1 1 1 4 3 15 19 11 20 8 1 2 3 16 46 11 6 2 1 2 8 6 11 2 1 14 2 2 2 2 12 30 4 11 1 1 1 1 1 1 1 1 2 1 2 4 2 56 8 2 4 3 1 1 3 11 9 1 2 2 2 3 5 17 3 2 3 7 7 3 3 3 3 9 13 3 46 6 1 1 1 1 1 54 13 0 4 12 19 7 4 4 15 3 2 2 1 1 1 1 1 16 3 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 0 2 7 5 100 20 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 76 76 d 1H J 22 | 75 74 d 1H J 87 | 74 73 dd 1H J 22 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(S(=O)(=O)Nc2ccc(N3CCC(NCC(O)c4ccccc4)CC3)cc2)cc1 | ir: 4 4 4 5 8 9 14 10 12 8 22 15 12 10 8 5 11 3 1 5 6 3 3 3 3 3 2 5 3 5 3 22 8 9 3 9 3 3 4 8 42 8 18 5 7 5 4 5 7 5 5 3 4 13 28 29 20 2 6 3 5 5 4 3 20 3 3 2 2 8 4 2 4 7 7 3 2 6 3 2 3 4 10 21 46 16 46 5 16 10 3 4 1 1 1 2 4 19 9 12 21 12 9 3 7 4 2 1 1 2 3 2 4 3 5 6 8 10 6 14 4 4 4 4 6 5 4 3 9 4 5 3 5 2 2 18 21 3 1 1 1 1 1 6 14 6 9 14 5 6 11 34 8 3 1 2 1 0 0 1 1 10 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 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 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 10 32 100 39 7 6 2 5 8 39 10 5 2 1 0 1 1 0 1 1 3 14 26 4 1 1 3 3 10 68 2 3 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 2H | 73 73 m 7H | 71 70 m 3H | 69 68 m 2H | 48 47 qd 1H J 9 48 | 45 44 d 1H J 49 | 38 38 s 2H | 35 34 m 3H | 34 33 ddd 2H J 59 85 132 | 31 30 dt 1H J 38 72 | 30 29 ddd 1H J 45 62 134 | 27 26 ddd 1H J 46 63 135 | 20 19 dddd 2H J 39 59 86 125 | 16 15 dddd 2H J 38 57 84 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 | ir: 2 3 2 5 10 6 4 2 3 4 16 4 3 2 1 10 3 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 3 3 2 1 2 2 2 4 3 2 3 4 2 2 2 7 12 2 2 6 13 12 39 17 15 18 8 8 3 1 2 12 4 4 2 3 2 1 2 2 2 2 2 2 2 1 2 9 2 1 2 20 4 1 3 22 2 1 2 2 5 1 2 2 1 1 2 3 8 4 2 2 2 4 18 2 1 2 4 5 3 3 12 34 40 5 4 2 1 4 10 10 4 2 2 2 2 2 6 2 1 2 2 1 3 2 2 2 1 2 2 1 1 10 8 1 4 3 2 1 2 2 2 8 54 2 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 3 2 1 1 2 1 1 2 3 5 2 6 18 5 1 3 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 3 0 11 100 26 11 4 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; 1HNMR: 96 96 s 1H | 78 77 m 2H | 75 74 m 2H | 39 38 s 2H | 29 28 m 2H | 28 27 m 2H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCC(=O)Nc1ccc2[nH]ncc2c1 | ir: 3 3 1 2 4 2 3 3 4 3 7 8 10 14 8 4 3 6 2 9 4 2 2 4 4 4 3 5 8 45 10 38 13 6 11 24 13 19 13 12 11 11 13 6 5 7 4 5 5 1 6 5 11 17 12 24 11 6 4 4 2 3 3 4 4 2 13 6 21 5 2 2 2 2 2 3 3 3 3 3 2 2 3 3 5 31 6 5 4 5 6 5 4 3 5 3 3 3 3 3 5 13 96 13 9 17 9 4 4 4 5 10 9 14 13 8 3 9 4 6 4 5 4 5 4 5 3 4 2 3 3 3 2 3 3 3 2 3 3 3 5 6 6 6 22 15 15 31 7 13 100 11 6 4 7 20 25 78 24 0 2 4 2 1 5 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 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 3 2 2 2 2 2 2 2 4 3 4 3 4 6 3 2 4 4 2 5 7 9 16 12 37 18 19 7 6 4 3 3 3 3 3 3 3 2 2 3 3 3 6 4 4 8 15 54 15 51 24 25 16 14 10 4 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 91 91 s 1H | 83 82 d 1H J 17 | 78 78 td 1H J 7 18 | 76 75 m 2H | 24 23 m 2H | 17 15 m 3H | 9 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C=C2C(=O)Nc3ccc(F)cc32)cc1C1CCCC1 | ir: 1 2 3 1 5 3 2 1 4 4 5 1 9 18 5 2 1 1 2 1 1 4 2 1 1 1 14 1 1 1 0 1 0 0 0 3 2 8 2 3 1 1 5 2 1 1 6 21 9 4 1 0 2 10 29 16 11 5 1 2 2 3 2 3 6 4 1 4 7 4 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 1 2 1 1 2 3 2 0 1 1 1 0 7 2 1 2 8 25 5 1 6 9 2 5 2 2 5 1 1 1 1 0 1 1 1 0 1 3 10 4 1 1 2 2 0 0 0 0 1 0 2 7 4 4 0 1 3 3 2 2 8 1 0 0 6 4 2 4 3 6 2 28 16 6 100 12 1 21 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 1 1 1 1 1 2 2 1 2 3 5 3 9 40 31 4 3 3 1 1 1 1 0 0 0 0 1 2 1 2 2 1 2 1 1 9 7 27 24 9 2 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 s 1H | 78 77 ddd 1H J 12 19 121 | 74 74 dd 1H J 14 90 | 73 72 dd 1H J 7 14 | 70 69 m 3H | 38 38 s 3H | 31 30 m 1H | 20 19 m 2H | 18 16 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3cc(CNS(C)(=O)=O)no3)cc2)OC1(C)C | ir: 2 10 19 30 6 5 3 5 3 4 9 4 4 9 18 6 15 28 11 14 18 4 4 3 4 1 4 3 2 2 2 2 2 7 4 2 3 2 1 2 2 3 4 4 8 8 6 10 5 6 3 6 8 7 12 23 16 8 5 5 10 22 19 12 4 1 8 11 10 22 46 35 34 16 9 3 6 3 3 2 2 2 1 1 3 4 10 41 80 18 10 13 4 2 2 3 6 4 8 13 19 41 42 76 26 71 41 67 7 6 4 2 8 4 3 4 3 8 10 12 10 15 22 11 9 6 10 5 6 19 8 24 25 5 4 3 3 4 7 5 7 4 2 3 2 2 2 7 27 29 8 100 11 6 3 4 16 3 2 0 1 1 1 0 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 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 4 3 10 7 3 2 1 2 2 2 3 4 6 7 18 28 63 8 34 76 17 27 13 2 5 4 2 1 2 2 1 1 2 3 2 1 1 3 3 6 61 74 17 3 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 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 1 0 0 1 0 0 0 1; 1HNMR: 77 77 m 2H | 73 73 m 2H | 70 69 d 1H J 9 | 61 60 t 1H J 87 | 52 51 m 1H | 48 48 ddd 1H J 18 38 92 | 47 47 ddd 1H J 18 40 92 | 46 45 ddd 1H J 18 38 92 | 45 44 ddd 1H J 18 38 92 | 44 43 ddt 1H J 38 62 168 | 42 42 dd 2H J 9 88 | 30 30 s 3H | 16 16 s 3H | 15 15 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCOc1cc(C)c2nc(OCC)n(Cc3ccc(Cl)cc3Cl)c2c1 | ir: 12 20 8 13 4 10 5 4 7 46 30 37 16 9 9 11 3 1 1 2 1 2 2 10 1 8 8 9 3 3 2 2 2 2 2 3 2 3 4 20 5 6 3 16 4 2 2 1 2 3 3 2 8 12 26 9 5 6 7 3 2 2 7 9 20 11 55 45 37 30 22 18 33 18 10 27 16 4 3 2 3 3 3 5 4 3 1 1 2 3 2 6 47 14 5 6 14 9 15 4 14 11 5 4 9 8 4 4 9 10 9 17 48 17 26 14 12 10 44 14 13 18 15 14 8 9 16 14 8 21 11 4 4 8 18 16 9 10 35 37 13 11 12 20 51 6 30 52 44 22 5 12 15 2 1 2 3 11 1 3 1 0 13 5 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 5 4 2 9 17 5 9 7 7 6 4 9 9 23 36 11 22 100 44 24 9 3 3 4 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 73 dd 1H J 7 14 | 72 71 m 2H | 70 69 d 1H J 20 | 69 68 d 1H J 26 | 56 55 s 2H | 43 42 q 2H J 62 | 42 41 q 2H J 66 | 41 40 t 2H J 64 | 25 24 m 5H | 21 20 tt 2H J 63 88 | 14 14 t 3H J 63 | 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. |
CC1(C)NC(=O)c2ccccc2O1 | ir: 5 10 3 5 4 3 2 3 4 3 3 3 4 3 3 4 6 11 9 8 17 5 0 5 5 3 2 6 7 9 31 10 27 4 3 5 9 6 4 7 48 30 11 7 6 1 4 6 5 6 3 6 3 0 3 6 3 0 3 8 4 1 7 10 5 1 3 5 5 3 4 5 2 2 4 5 4 1 4 5 3 2 6 5 3 2 4 4 2 2 5 6 3 3 6 4 2 3 5 3 1 3 6 5 10 10 6 4 1 3 5 6 1 3 5 3 1 5 11 7 5 6 10 4 13 11 9 9 9 8 53 20 2 5 6 3 1 8 17 5 7 18 7 1 0 9 9 19 86 1 2 3 4 12 11 1 12 32 64 13 8 3 3 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 2 3 4 2 2 3 4 2 2 3 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 5 5 3 2 3 4 3 2 3 5 4 2 5 7 18 0 16 48 78 12 7 3 3 2 4 5 3 3 3 4 2 2 3 4 4 3 6 5 3 9 25 100 76 17 12 8 5 4 4 4 2 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 90 89 s 1H | 80 80 dd 1H J 16 81 | 75 74 td 1H J 15 74 | 73 73 td 1H J 13 79 | 71 71 dd 1H J 12 73 | 16 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(Br)ccc1-c1ccnn1C1CCCC1 | ir: 2 2 2 5 17 13 4 2 3 2 2 4 4 4 3 3 9 5 6 3 3 4 2 1 1 1 1 1 2 1 1 0 1 1 1 1 1 1 2 1 1 2 1 3 1 1 1 1 1 1 1 0 4 7 15 4 0 1 1 1 1 2 1 1 11 15 8 9 1 0 1 1 1 1 1 1 5 3 1 0 1 0 1 4 1 4 5 2 1 2 1 2 2 1 1 1 4 2 1 1 1 8 1 0 0 1 1 3 3 4 6 1 1 1 1 1 4 1 0 1 1 2 1 2 3 3 2 1 1 1 0 1 4 1 1 1 0 0 1 0 1 0 1 2 1 0 0 5 37 20 1 2 3 32 31 1 9 88 49 5 3 2 8 16 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 2 1 2 2 2 1 2 2 2 6 7 3 2 11 14 2 6 1 1 0 1 1 0 0 0 1 0 0 0 2 1 15 6 1 1 1 1 1 1 1 1 1 2 33 100 11 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 d 1H J 35 | 73 72 dd 1H J 21 83 | 72 71 d 1H J 83 | 69 69 d 1H J 21 | 68 67 d 1H J 37 | 55 54 s 2H | 53 53 p 1H J 26 | 22 21 m 2H | 20 19 m 3H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cn(-c2ccc(O)cc2C)c(C2CCNCC2)cc1=O | ir: 7 4 1 2 1 3 2 2 4 6 3 2 2 1 2 5 8 8 1 3 2 1 1 1 1 1 1 0 4 4 6 3 2 1 1 2 2 5 13 6 1 2 1 4 13 3 1 1 2 3 1 0 2 5 4 13 10 2 2 1 1 1 2 2 1 2 4 3 7 12 6 3 1 1 1 4 1 2 1 1 0 5 22 17 4 1 4 2 0 2 2 1 1 2 2 1 1 1 1 1 0 1 1 1 1 3 1 1 1 1 1 2 2 3 5 14 5 6 3 2 3 6 3 2 7 5 3 7 10 8 5 3 6 1 1 0 1 2 1 0 1 1 1 2 1 3 1 0 1 6 5 36 3 10 2 4 1 0 0 0 0 8 4 1 1 19 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 3 2 2 20 12 10 5 2 2 3 11 100 13 0 1 2 0 0 1 2 1 1 26 10 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 2 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 s 1H | 73 72 d 1H J 85 | 67 66 dd 1H J 21 85 | 66 65 m 1H | 64 63 d 1H J 16 | 57 57 s 1H | 38 38 s 3H | 34 33 p 1H J 40 | 31 30 pd 1H J 18 60 | 30 29 dddd 2H J 27 40 55 136 | 28 27 dddd 2H J 27 39 53 136 | 23 23 s 3H | 21 20 dtd 2H J 27 58 126 | 18 18 dtd 2H J 27 58 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(C2=NNC(=O)C2)C1(C)C | ir: 4 2 2 4 32 13 19 7 5 4 2 5 7 2 2 2 2 4 18 2 2 9 100 34 5 1 0 4 3 1 1 3 3 1 1 10 18 2 1 2 2 0 1 3 2 1 2 6 3 1 2 7 4 2 2 3 2 0 2 3 2 1 2 4 3 21 9 3 2 2 3 3 2 1 2 4 1 1 2 2 1 1 4 4 1 2 3 2 1 1 2 2 1 2 5 3 7 15 16 12 2 2 3 2 1 2 9 11 2 3 9 3 0 1 4 5 3 9 7 3 2 3 3 2 2 2 4 11 7 2 4 8 10 11 9 4 2 3 3 2 9 18 3 1 1 2 2 1 1 2 2 2 3 2 3 8 35 80 21 2 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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 4 4 2 1 1 7 6 2 3 3 2 1 3 8 20 11 10 7 2 1 2 2 2 1 2 2 1 1 2 3 2 1 2 2 2 1 2 3 5 20 24 11 71 44 4 4 3 4 5 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 30 30 s 2H | 21 20 tt 1H J 15 29 | 11 10 d 7H J 14 | 10 10 d 6H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1 | ir: 7 5 12 3 3 4 3 3 9 9 9 37 6 35 28 22 13 17 17 45 24 33 28 8 14 9 9 3 4 2 2 4 17 3 2 3 6 3 12 5 4 2 3 3 3 5 2 5 4 3 6 4 7 57 7 5 7 3 8 5 3 3 12 32 12 7 6 7 5 33 9 5 4 3 4 7 12 26 45 66 47 36 6 32 38 29 15 12 52 54 11 12 3 29 21 7 4 4 4 4 7 4 4 5 13 32 10 8 3 4 2 3 2 3 7 3 2 2 6 4 8 6 3 6 14 27 7 2 2 2 2 2 2 2 2 2 1 2 1 2 3 2 4 74 2 3 36 22 7 6 4 1 3 3 2 0 1 2 1 0 3 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 2 5 2 3 3 8 3 1 10 17 100 71 14 2 5 7 2 0 2 3 4 35 3 3 1 0 2 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 91 90 s 1H | 76 76 m 2H | 75 74 dt 2H J 11 81 | 43 43 ddt 1H J 18 51 67 | 35 34 m 1H | 34 33 m 1H | 24 24 d 3H J 9 | 23 22 m 1H | 20 18 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cnc(N)c(C#CCO)n1 | ir: 3 4 3 2 1 2 6 2 2 2 2 1 4 5 19 10 8 5 21 5 1 2 2 1 1 1 1 1 1 1 1 2 2 2 6 2 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 4 2 1 1 1 1 2 2 2 1 2 2 1 1 4 2 1 0 1 1 1 1 4 4 1 1 2 1 1 0 2 6 8 15 14 12 4 4 1 1 1 1 2 21 11 1 0 1 1 2 3 1 1 1 1 1 1 1 1 3 3 1 3 3 1 2 4 2 1 4 2 5 6 1 0 1 9 0 0 0 0 0 0 0 0 0 1 1 0 2 9 1 0 0 1 1 6 0 0 1 2 11 6 2 9 9 2 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 3 2 1 1 7 2 1 1 1 0 0 1 1 2 5 21 4 1 1 0 0 1 0 0 1 9 5 0 0 0 0 0 1 1 0 0 1 4 100 2 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 s 1H | 63 63 s 2H | 46 45 d 2H J 62 | 28 27 t 1H J 62 | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCCc1ccccc1 | ir: 2 5 1 2 3 9 14 7 8 10 14 27 10 8 3 2 2 4 4 2 3 2 2 1 1 1 1 1 1 1 17 17 5 3 1 2 4 6 14 62 18 9 7 3 6 4 3 4 2 3 2 1 2 2 2 6 3 2 1 2 2 4 4 2 3 2 5 5 12 10 3 1 2 1 1 2 3 2 11 0 1 1 1 1 1 1 0 0 16 12 4 7 2 4 2 1 1 4 5 2 3 5 1 2 6 15 11 6 9 44 41 18 15 6 16 7 1 9 10 16 22 8 10 11 11 4 7 8 10 12 32 47 36 5 10 23 8 5 12 14 7 4 5 27 7 7 9 5 6 6 29 100 33 3 3 1 2 5 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 1 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 4 3 4 2 8 5 6 5 4 2 6 6 15 12 75 10 62 39 25 28 5 5 2 3 4 1 1 1 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 72 71 ddt 2H J 9 17 78 | 57 56 m 1H | 56 55 m 1H | 45 44 dddtt 1H J 10 18 37 48 76 | 36 35 m 1H | 35 35 ddd 1H J 29 46 120 | 26 25 tt 2H J 9 75 | 21 20 m 3H | 20 19 ddddd 1H J 18 30 68 98 117 | 19 18 m 1H | 18 17 m 1H | 16 15 pd 2H J 9 75 | 15 14 m 1H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1nc2c(OCc3ccccc3)cccc2o1 | ir: 0 0 0 0 0 1 2 4 0 0 0 0 0 1 1 0 0 0 0 2 1 1 0 0 0 0 0 0 0 3 1 1 1 1 1 1 0 0 1 2 3 2 1 0 0 1 1 4 9 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 2 1 0 1 1 0 1 1 1 1 1 3 3 1 0 0 0 1 1 0 0 0 0 0 3 1 1 1 1 1 1 0 1 1 6 1 1 1 0 0 0 0 1 2 0 1 0 0 1 2 0 0 0 0 1 0 1 1 0 0 0 1 0 0 0 100 0 1 0 2 6 2 1 1 3 3 10 15 6 1 2 1 0 0 0 1 5 3 1 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 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 3 4 16 70 15 6 1 0 1 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; 1HNMR: 75 74 dd 1H J 12 78 | 74 74 dq 2H J 12 67 | 74 73 m 2H | 73 73 m 2H | 70 69 dd 1H J 11 86 | 52 51 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cn1c(Cl)cnc(N[C@@H]2COC[C@H]2OCC2CC2)c1=O)NCc1cnc2[nH]cc(Cl)c2c1 | ir: 3 3 4 6 6 3 2 4 5 7 6 9 5 6 8 7 18 56 31 53 41 35 38 23 7 10 19 25 22 16 10 4 3 6 3 7 11 10 14 37 11 15 10 22 5 1 5 2 45 2 7 3 8 13 4 3 3 5 4 7 2 2 3 3 2 6 6 14 9 13 4 5 3 5 5 6 5 2 2 2 3 2 1 2 2 3 3 3 4 6 4 4 4 7 4 8 17 9 3 3 43 3 3 4 2 4 4 36 11 9 7 2 2 4 3 2 4 16 6 11 6 9 18 13 16 10 6 8 34 9 4 5 4 2 7 67 5 2 4 2 7 9 29 29 28 22 28 18 19 16 26 27 25 2 14 86 8 11 2 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 2 2 2 2 1 2 3 4 6 4 7 8 5 6 19 15 13 29 13 6 2 2 2 2 2 1 2 2 3 4 3 3 2 7 5 10 17 22 100 87 44 23 11 6 5 4 3 1 3 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 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: 98 98 d 1H J 57 | 84 84 dt 1H J 8 17 | 83 83 dt 1H J 9 15 | 80 79 t 1H J 65 | 76 76 s 1H | 75 75 d 1H J 57 | 70 69 d 1H J 88 | 48 48 s 2H | 46 46 dt 2H J 9 66 | 44 43 dddt 1H J 17 34 51 86 | 42 41 dddd 1H J 7 17 26 50 | 40 39 dd 1H J 15 115 | 39 38 dd 1H J 7 121 | 37 36 m 2H | 35 34 d 2H J 49 | 13 11 pt 1H J 50 62 | 5 5 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(=NOC(F)F)c1ccccc1C | ir: 7 10 11 9 6 15 22 3 2 3 3 4 2 4 5 2 1 2 3 2 0 2 1 1 1 2 2 2 1 3 6 1 1 2 2 1 4 10 8 1 3 4 29 35 3 2 2 1 1 1 1 1 1 1 1 1 1 1 2 3 12 15 3 1 2 4 4 1 4 2 3 3 10 16 10 10 25 17 2 1 1 1 2 2 2 3 1 2 2 2 14 1 1 1 3 7 12 24 15 2 18 17 3 1 2 2 0 1 2 3 10 7 3 1 3 4 3 3 5 15 3 2 1 1 1 1 1 2 3 1 1 1 2 1 1 1 6 5 3 8 12 5 4 6 4 2 1 3 12 22 13 2 1 0 1 2 1 0 0 3 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 0 1 1 1 1 1 2 1 1 1 5 7 10 8 7 28 100 27 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 dd 1H J 15 73 | 74 73 m 2H | 73 72 td 1H J 16 77 | 69 69 s 0H | 38 38 s 3H | 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. |
O=C(O)C/C=C/c1ccc(F)cc1 | ir: 3 2 3 4 3 4 2 2 5 8 3 10 7 5 0 10 5 11 19 25 80 35 100 32 18 6 6 3 1 3 2 1 1 2 1 1 2 1 2 5 4 2 3 5 2 4 3 2 1 4 5 10 26 14 32 9 4 2 2 1 2 2 2 2 2 1 2 2 10 17 3 2 4 11 16 21 30 81 83 77 48 13 6 6 4 5 12 7 3 3 2 3 2 2 3 3 4 6 4 3 6 17 9 1 2 1 2 2 2 1 1 1 1 2 2 2 6 6 13 6 22 12 8 22 18 8 4 6 7 4 3 2 3 2 1 2 1 2 4 5 7 20 17 31 27 24 16 11 6 4 6 4 4 3 1 1 1 2 2 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 2 2 3 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 2 3 3 6 5 8 15 17 42 53 33 27 11 2 3 1 4 15 32 23 26 21 6 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 71 71 m 2H | 67 66 m 1H | 64 63 dt 1H J 71 154 | 33 33 dd 2H J 13 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)ccc1-c1nncc2cc(S(=O)(=O)Nc3nccs3)ccc12 | ir: 1 2 4 5 4 7 7 3 14 19 21 3 3 2 1 2 3 3 4 3 8 5 3 2 2 1 4 11 13 5 3 1 1 1 9 4 3 2 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 0 3 6 3 2 1 1 1 1 1 1 1 1 2 5 20 7 16 6 4 4 3 1 1 1 0 0 1 1 11 16 2 2 12 6 23 100 11 2 5 4 4 3 2 3 23 4 0 1 2 1 3 3 3 3 5 2 3 2 1 1 1 0 2 1 1 2 3 1 1 6 8 2 3 6 12 4 1 1 1 2 6 5 6 2 0 0 0 0 0 1 2 0 0 1 2 5 1 1 3 2 1 0 0 1 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 7 38 12 5 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 29 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 d 1H J 17 | 85 85 t 1H J 19 | 85 85 d 1H J 96 | 81 81 dd 1H J 21 94 | 78 77 d 1H J 88 | 72 72 m 2H | 70 70 d 1H J 21 | 68 68 d 1H J 46 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC=C(C)C(O)C(C)CC | ir: 13 7 6 4 3 4 2 4 1 2 4 2 2 2 2 3 3 2 4 3 1 1 2 1 2 2 7 4 3 3 2 2 1 1 2 1 1 1 2 3 3 3 2 1 3 2 2 2 3 2 1 1 1 1 2 1 2 3 2 4 2 3 7 7 6 1 6 4 9 8 4 4 10 2 11 7 24 8 8 7 7 13 18 11 23 8 21 100 24 17 20 14 2 6 4 5 2 5 4 13 2 5 3 5 3 3 2 3 7 5 6 5 10 5 4 5 5 10 2 5 7 5 5 4 3 4 7 4 5 3 4 2 5 3 3 4 6 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 1 2 1 0 0 0 1 0 0 0 1 0 0 0 1 1 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 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 5 4 3 4 3 3 5 2 4 4 6 12 8 33 26 18 19 8 5 4 3 2 2 5 9 13 15 8 2 1 2 2 1 2 1 2 1 1 1 2 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 53 52 ddp 1H J 12 35 47 | 37 36 m 1H | 28 28 d 1H J 59 | 21 20 m 2H | 17 16 p 3H J 11 | 17 16 ddddt 1H J 16 30 42 72 145 | 15 14 dqd 1H J 57 74 130 | 12 11 m 1H | 10 9 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Br)cccc1NC(=O)Cc1ncccc1Cl | ir: 4 2 1 1 1 5 8 9 4 2 3 3 5 6 7 10 4 1 2 1 4 6 7 3 3 1 2 5 5 2 4 6 15 10 10 8 18 17 7 5 18 8 20 39 11 4 13 32 22 12 5 7 5 2 2 2 7 15 5 4 2 0 9 5 1 1 2 3 4 0 2 2 1 1 2 3 2 1 2 3 7 31 5 3 2 1 3 2 3 5 6 18 8 1 2 2 1 4 4 2 4 4 2 2 1 1 2 2 1 2 3 13 11 2 4 2 2 2 3 2 3 6 7 3 2 2 3 2 1 3 8 22 11 5 6 1 2 23 19 11 6 16 100 10 38 6 17 17 6 8 17 22 16 15 31 24 23 8 4 27 3 3 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 2 3 4 2 2 2 3 2 3 5 7 15 24 66 36 22 6 3 3 2 2 2 2 1 1 2 1 1 1 2 2 1 2 2 3 6 32 46 20 5 9 3 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 94 93 s 1H | 85 84 dd 1H J 22 44 | 76 75 dd 1H J 20 79 | 75 75 dd 1H J 12 81 | 73 73 ddd 2H J 16 27 79 | 72 71 t 1H J 80 | 38 37 s 2H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCC1CC(NCC(C)C)CN(C(=O)OC(C)(C)C)C1 | ir: 0 8 13 13 10 13 15 10 14 19 32 17 20 7 4 7 15 13 9 5 8 1 1 3 3 1 1 2 2 1 0 3 3 1 2 3 3 2 8 8 19 16 53 53 20 8 5 3 11 16 7 7 1 2 2 4 6 12 5 7 14 9 6 8 7 6 8 7 8 16 27 8 10 6 10 3 6 3 6 5 4 4 2 1 1 1 1 2 2 2 2 2 3 3 2 3 3 9 7 9 15 16 5 23 42 39 30 22 9 13 20 20 4 15 6 24 21 13 11 23 19 43 77 26 31 30 38 100 31 43 24 22 13 11 18 9 15 21 14 11 6 5 4 2 26 8 3 1 4 3 13 37 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 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 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 10 9 4 10 5 9 8 6 6 9 12 6 12 9 63 26 12 6 4 4 4 4 3 3 2 2 2 3 2 2 3 4 5 7 10 24 79 78 16 10 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0; 1HNMR: 43 42 dd 1H J 57 112 | 40 40 dd 1H J 56 113 | 37 36 dd 1H J 53 115 | 36 36 dd 1H J 36 118 | 35 34 dd 1H J 54 116 | 34 33 dd 1H J 35 117 | 32 31 m 1H | 30 29 dt 1H J 55 79 | 27 27 ddd 1H J 46 54 123 | 26 25 ddd 1H J 46 54 123 | 24 23 tp 1H J 54 81 | 20 19 s 2H | 19 18 m 1H | 17 16 m 2H | 15 14 s 7H | 9 9 dd 6H J 64 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(F)C1 | ir: 4 5 6 16 18 11 8 7 17 17 22 15 6 7 3 4 4 3 1 3 3 2 2 2 3 2 2 2 2 2 2 3 3 2 2 2 2 2 5 5 3 2 3 4 2 1 3 3 3 1 2 3 2 1 2 3 2 1 3 4 2 3 7 3 2 3 3 2 2 4 4 4 5 2 3 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 4 4 3 3 3 3 2 2 4 2 3 3 4 3 5 4 5 6 3 3 8 6 0 6 37 37 18 10 4 6 6 7 17 8 5 6 7 6 4 7 10 11 28 41 6 2 2 2 3 1 1 3 3 1 1 3 3 0 1 10 50 100 8 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 5 4 3 3 4 5 5 3 3 5 7 7 25 37 8 4 3 4 3 2 3 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 50 50 tt 1H J 28 37 | 49 49 tt 1H J 28 37 | 38 37 m 2H | 36 35 m 2H | 24 23 m 1H | 21 20 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 | ir: 9 15 15 13 18 13 12 14 11 12 24 33 10 16 50 13 13 13 16 16 15 33 28 56 23 14 15 20 28 14 20 16 14 17 26 14 14 15 11 17 34 30 15 17 26 19 13 10 13 12 11 11 11 11 19 12 14 16 11 11 11 12 11 11 11 12 17 28 14 11 11 13 14 11 15 10 16 13 17 15 15 22 13 11 13 12 14 13 22 12 10 11 11 11 10 10 13 21 17 13 12 12 12 18 14 13 12 14 16 14 15 14 14 18 18 16 20 15 13 23 19 16 21 23 14 14 11 12 15 14 12 14 13 11 10 11 12 8 100 18 15 26 55 45 18 19 50 17 14 0 17 46 50 13 12 10 10 11 11 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 11 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 11 11 12 11 12 12 12 10 12 13 13 16 20 13 13 13 18 17 16 11 11 10 11 11 13 17 11 10 12 12 11 12 13 12 11 16 13 13 16 37 35 91 15 11 15 14 11 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 10 10 10 10 10 9 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: 97 97 s 1H | 80 80 d 1H J 95 | 76 76 t 1H J 21 | 74 74 d 1H J 73 | 73 72 d 1H J 82 | 72 72 dd 1H J 22 73 | 71 71 d 1H J 22 | 43 42 ddq 1H J 38 71 95 | 41 40 m 1H | 37 36 s 2H | 32 31 m 2H | 28 28 m 2H | 24 23 m 1H | 24 24 s 3H | 23 22 ddd 1H J 42 90 147 | 21 19 m 3H | 19 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cnc(S(=O)(=O)N2C[C@@H](O)[C@H](c3ccc(F)cc3)C2)c1 | ir: 4 10 10 7 9 6 4 8 3 8 4 5 23 10 7 7 20 5 19 15 6 2 3 0 0 2 2 1 3 5 64 15 4 6 3 1 2 5 5 4 2 9 36 3 2 3 9 7 2 3 3 5 5 9 26 29 63 100 3 3 11 15 3 1 2 4 6 1 3 24 2 6 22 10 9 14 30 56 6 0 10 49 67 24 16 41 27 32 35 16 55 37 7 6 23 8 3 10 4 8 11 12 28 14 8 5 4 3 3 8 3 2 1 2 3 4 1 1 2 3 5 3 4 8 13 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 13 11 3 2 3 16 4 1 0 2 2 2 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 2 3 3 5 3 2 2 3 7 7 3 4 6 9 11 10 19 10 4 3 4 2 3 5 2 4 10 9 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 76 m 1H | 73 73 d 1H J 16 | 73 72 m 2H | 70 70 m 2H | 43 43 dddd 1H J 21 42 57 78 | 37 37 s 3H | 36 35 dd 1H J 30 124 | 35 35 dd 1H J 24 123 | 34 32 dddd 2H J 18 44 122 219 | 32 32 m 1H | 32 32 d 1H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)ccc1C(=O)O | ir: 2 2 3 3 5 3 3 3 2 2 2 2 2 2 3 2 2 3 3 4 7 6 7 5 8 3 3 3 2 2 2 3 4 4 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 7 3 2 3 2 2 2 2 2 2 3 10 2 2 2 3 6 4 4 3 3 4 25 4 8 3 4 2 2 2 4 22 4 3 2 5 3 5 3 4 4 2 7 2 2 7 4 2 2 6 11 2 3 7 8 2 2 2 2 2 2 2 2 3 2 3 3 2 3 3 2 2 2 4 3 2 6 4 2 2 2 9 2 2 2 3 2 2 2 2 2 2 2 2 2 17 3 2 3 2 2 2 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 2 4 4 3 4 9 24 5 4 3 5 2 0 5 100 66 45 7 0 3 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 79 79 d 1H J 80 | 78 78 dd 1H J 22 79 | 74 74 d 1H J 20 | 74 74 d 2H J 22 | 73 73 t 1H J 22 | 47 46 m 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(=O)Nc1nc(CCc2ccc(N)cc2)cs1 | ir: 6 12 16 13 9 3 5 5 9 3 5 4 8 3 4 2 1 3 2 2 1 4 4 4 4 5 4 6 2 5 7 3 1 6 4 3 3 2 2 2 1 1 11 4 5 3 3 2 3 1 1 1 2 6 13 30 27 9 4 4 3 4 2 2 1 1 2 1 2 12 1 1 2 4 5 4 19 8 5 6 5 1 1 1 1 1 2 6 8 5 2 4 1 1 2 6 9 15 9 10 11 5 24 14 10 23 38 6 5 2 2 3 12 5 6 2 3 3 9 16 12 20 5 8 7 5 9 17 16 12 7 5 2 3 6 3 3 3 4 8 6 2 2 3 2 4 9 13 8 9 3 2 15 10 3 2 18 4 1 2 1 1 1 20 2 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 3 4 3 2 7 7 6 3 5 6 4 6 8 13 31 36 27 70 100 43 24 5 7 2 4 2 1 1 1 2 1 1 1 1 1 1 2 15 2 2 4 14 50 17 6 4 2 20 77 14 8 5 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 70 dt 2H J 8 79 | 67 66 t 1H J 9 | 66 66 m 2H | 37 37 s 2H | 30 29 ddt 2H J 10 72 80 | 29 29 ddq 2H J 8 70 77 | 27 26 hept 1H J 64 | 11 11 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)O[C@@H]1C=C[C@H](OCc2ccccc2)C1 | ir: 1 3 3 7 4 2 2 2 2 4 2 2 1 1 1 1 5 4 7 4 10 7 4 10 3 3 2 4 15 16 29 6 3 1 1 3 3 3 12 10 24 3 2 2 2 1 1 1 1 1 1 1 0 0 1 1 1 1 1 3 1 3 2 3 5 7 16 7 14 0 6 9 14 3 4 3 21 7 3 1 1 1 1 1 1 1 1 1 9 5 1 0 1 1 4 2 2 9 2 8 43 8 2 3 2 1 2 1 3 7 17 3 1 2 2 1 2 3 3 5 6 15 12 19 22 10 10 6 4 3 2 2 3 5 16 23 14 5 28 8 6 5 29 73 100 23 3 5 3 1 5 8 19 4 1 1 1 0 1 1 1 1 0 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 1 3 2 3 4 6 5 6 3 4 4 8 13 56 54 46 74 40 7 4 8 2 0 2 1 1 0 1 1 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3H | 73 73 s 2H | 60 59 m 2H | 56 55 dddd 1H J 14 31 62 76 | 46 46 m 1H | 46 45 m 2H | 25 24 dtt 1H J 9 41 128 | 23 22 dtt 1H J 8 59 129 | 20 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NN(C=O)Cc1ccc(F)cc1 | ir: 2 1 1 1 2 3 3 8 20 5 1 1 3 2 1 4 2 2 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 2 0 1 3 1 1 5 4 3 8 12 15 8 9 6 7 17 34 43 48 24 7 21 16 16 19 13 8 10 5 6 5 9 7 6 3 1 1 1 1 1 1 1 1 1 1 0 1 3 6 15 10 3 1 2 2 3 1 2 6 9 6 12 4 2 9 14 3 3 5 5 10 21 7 5 2 1 1 1 0 0 1 1 1 1 2 5 5 5 3 2 1 2 2 3 3 3 2 3 11 34 34 37 22 16 10 8 4 4 7 13 54 11 9 1 5 6 2 1 2 5 21 6 3 2 4 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 2 1 1 2 3 3 10 1 3 4 7 36 31 11 11 2 5 7 2 1 1 0 0 1 3 8 26 97 26 14 5 2 2 6 15 100 14 12 2 1 1 1 1 0 1 1 1 1 1 3 1 1 0 1 0 0 1 1 1 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; 1HNMR: 81 80 t 1H J 9 | 74 73 ddt 2H J 9 35 81 | 71 70 m 2H | 54 54 s 2H | 47 47 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F | ir: 5 10 6 7 12 6 12 11 10 8 50 20 12 6 9 11 11 5 7 9 6 25 5 8 8 7 5 6 6 4 6 11 6 6 6 6 8 13 5 5 4 5 4 7 4 6 5 42 14 12 7 7 100 22 5 8 7 5 7 9 6 5 6 6 5 6 5 9 12 22 14 11 5 4 7 8 6 9 5 6 4 4 24 24 13 6 5 8 8 7 3 3 4 12 5 7 7 15 3 7 28 19 24 6 8 5 6 6 5 5 12 15 20 11 8 7 6 5 16 15 12 24 10 18 18 17 6 15 8 7 21 12 8 8 24 12 25 21 13 27 24 39 25 22 8 4 5 11 11 9 23 85 11 7 4 10 17 47 74 0 3 6 4 3 10 34 4 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 4 5 3 6 5 9 5 5 6 7 6 8 17 41 24 27 46 23 9 9 7 4 5 7 4 4 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 85 85 s 1H | 78 78 s 1H | 73 73 td 1H J 51 78 | 73 72 ddd 1H J 13 79 100 | 69 68 dd 1H J 13 77 | 39 39 s 3H | 39 38 m 5H | 37 36 m 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(=O)(=O)c2cccnc2)CC1 | ir: 7 2 12 10 3 25 62 6 4 3 8 6 5 13 28 5 6 2 1 2 4 2 6 32 13 3 12 22 100 24 11 5 7 12 46 2 1 7 12 6 8 6 9 20 11 3 1 1 1 2 1 1 1 2 2 0 12 3 5 4 2 2 8 19 13 9 15 9 3 1 7 4 1 1 2 3 8 8 52 10 16 17 7 9 20 10 58 22 6 6 7 20 14 11 6 5 6 7 11 5 9 8 2 3 3 2 1 1 2 2 1 4 4 41 3 4 3 4 2 4 6 22 6 13 9 2 1 2 4 3 2 2 3 3 5 5 3 1 15 19 3 3 12 9 26 4 2 7 5 1 2 4 6 25 73 15 43 55 14 1 1 2 4 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 2 3 2 2 1 1 3 3 4 4 8 9 12 20 18 2 7 11 8 3 1 2 1 1 1 2 1 1 1 1 1 1 1 1 3 6 14 17 18 13 20 7 5 4 2 1 2 2 3 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 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 92 92 s 1H | 88 88 m 1H | 87 87 ddd 1H J 14 21 38 | 81 81 dt 1H J 20 86 | 75 74 dd 1H J 40 86 | 74 74 dd 1H J 46 64 | 70 69 d 1H J 46 | 36 35 ddd 2H J 44 71 124 | 35 34 ddd 2H J 44 71 124 | 25 25 ddd 2H J 45 71 128 | 23 22 ddd 2H J 45 71 128 | 15 15 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Br)C(=O)Nc1ccc(Cl)nc1Cl | ir: 5 4 8 3 4 4 8 4 3 2 1 3 4 3 4 3 3 2 1 3 2 1 1 3 3 1 3 5 7 4 9 5 7 19 29 37 13 18 7 8 23 26 21 6 17 14 10 5 7 8 6 14 16 48 82 13 15 3 2 2 2 2 2 2 2 2 3 3 3 2 7 5 6 2 3 3 2 1 2 2 1 1 4 7 3 3 4 4 13 3 2 3 3 5 3 4 3 3 9 9 7 3 2 5 7 2 2 2 1 3 6 4 5 2 2 2 3 5 5 4 5 7 26 9 2 4 5 10 7 3 4 5 40 17 6 5 4 13 100 2 0 4 5 5 7 31 21 18 12 90 24 3 9 6 3 1 2 3 3 8 4 4 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 3 4 2 2 2 2 3 2 3 6 15 5 5 11 8 4 9 62 34 9 6 3 7 1 2 3 2 2 2 3 2 2 2 3 3 3 3 5 8 5 28 46 14 10 12 6 3 2 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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; 1HNMR: 97 97 s 1H | 77 76 d 1H J 81 | 74 73 d 1H J 81 | 46 45 q 1H J 67 | 18 18 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c3c(ccc2n1)OC[C@H](CNCC1CCc2oc4ccc(F)cc4c2C1)O3 | ir: 4 4 4 2 2 4 4 2 3 4 3 2 2 2 4 5 5 5 6 4 4 3 3 2 3 2 2 2 2 2 2 3 4 4 5 4 4 3 3 3 4 4 10 12 11 14 8 22 31 17 10 4 9 19 86 69 27 13 8 6 4 6 3 10 8 8 12 24 16 18 7 10 11 10 10 4 3 3 5 3 2 2 2 2 3 16 16 5 2 4 3 3 2 2 2 2 2 3 3 5 5 3 4 10 26 5 9 23 8 8 6 15 6 9 10 7 10 7 4 3 4 14 13 6 9 5 6 3 5 24 6 2 1 2 3 26 36 7 10 18 9 3 4 3 3 5 23 59 16 44 9 9 5 8 5 18 13 4 3 1 2 4 3 0 4 56 9 4 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 3 4 3 3 4 3 3 4 5 4 6 5 13 12 9 64 100 44 5 9 6 5 3 3 3 3 2 2 3 3 3 4 3 5 14 76 78 7 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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 1 2 2 2 1; 1HNMR: 84 83 d 1H J 81 | 77 76 d 1H J 84 | 75 74 dd 1H J 46 83 | 72 71 m 2H | 71 71 dq 1H J 8 81 | 71 70 dd 1H J 25 121 | 45 45 qd 1H J 21 52 | 44 44 dd 1H J 20 125 | 43 42 p 1H J 61 | 42 41 dd 1H J 48 125 | 33 32 ddd 1H J 52 62 132 | 30 29 m 3H | 28 28 m 2H | 28 27 m 4H | 26 25 ddd 1H J 49 60 126 | 20 19 m 2H | 18 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSC(=C(C#N)C#N)N1CCC(N2CCCCC2)CC1 | ir: 11 25 21 7 6 4 8 4 0 5 7 3 2 6 9 5 3 5 10 4 6 12 7 2 4 9 15 9 2 8 6 5 4 7 9 2 4 11 6 7 14 37 10 6 5 5 7 5 9 11 6 5 6 12 9 4 6 9 7 7 7 6 4 2 4 7 5 11 10 27 13 5 5 6 3 2 6 11 3 2 5 7 6 10 9 7 4 8 24 58 22 17 22 14 12 14 19 18 24 16 9 7 4 5 5 5 2 8 9 12 16 15 17 17 8 18 22 21 8 7 10 5 2 7 7 5 1 16 12 9 7 6 5 4 3 8 26 17 5 4 5 2 3 4 4 3 51 15 6 2 4 5 4 2 3 5 4 2 3 5 4 2 3 6 4 1 3 5 4 1 3 6 3 1 4 6 3 1 4 6 13 1 7 100 16 6 3 3 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 2 3 4 4 3 3 5 5 3 4 5 5 3 4 6 8 6 8 7 9 6 9 8 8 15 32 11 5 4 4 6 4 2 4 5 3 2 4 4 3 3 4 4 3 2 4 4 3 3 4 4 3 2 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 5 3 2 3 5; 1HNMR: 36 36 ddd 2H J 55 81 116 | 36 35 ddd 2H J 55 81 115 | 26 25 m 5H | 25 25 s 2H | 18 17 ddt 2H J 55 81 119 | 16 15 tdd 4H J 36 49 62 | 15 14 m 3H | 14 14 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c2c(cc3c1N(Cc1ccccc1)C=CC3)CC=C(C(=O)OCC)O2 | ir: 3 4 2 4 19 10 14 2 3 2 1 3 2 2 9 2 2 9 4 2 1 1 3 3 4 4 1 5 6 3 7 5 6 10 4 10 30 13 3 3 13 7 9 6 3 1 2 1 2 1 1 1 1 1 2 5 1 1 1 1 1 1 1 1 3 3 8 5 5 3 1 2 5 2 5 4 2 2 3 2 1 1 1 2 1 1 1 2 3 12 5 8 2 2 2 1 2 6 11 3 2 5 15 10 9 4 2 2 3 2 2 4 8 9 9 6 7 6 5 8 3 3 9 6 2 2 2 2 2 3 2 3 2 3 10 19 4 3 3 8 3 12 13 10 3 1 2 4 100 17 2 3 3 2 1 0 2 3 2 10 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 2 1 1 2 4 3 1 2 2 2 3 3 11 16 19 56 46 19 6 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 m 5H | 72 71 dp 1H J 9 86 | 69 68 p 1H J 9 | 65 64 t 1H J 61 | 54 53 dt 1H J 57 86 | 53 53 q 2H J 9 | 42 41 q 2H J 71 | 38 37 dd 2H J 8 61 | 35 34 dt 2H J 9 56 | 28 27 m 2H | 17 16 dtd 2H J 65 74 141 | 13 12 t 3H J 71 | 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. |
COC(=O)c1cccc2cc(Oc3ccnc(C)c3)ccc12 | ir: 11 4 3 5 9 15 11 8 6 8 4 6 13 7 2 2 2 5 11 1 3 2 2 1 1 1 2 1 5 2 2 5 11 5 2 2 1 4 4 1 1 1 2 7 14 10 8 4 6 38 11 2 2 2 3 3 17 49 16 1 3 5 4 11 24 7 3 21 9 3 18 25 5 6 14 3 5 4 2 1 3 4 2 2 1 2 1 1 2 1 2 2 3 3 5 2 2 5 4 7 26 8 2 2 4 5 6 8 2 5 3 5 6 5 2 2 3 19 18 15 6 3 3 2 3 1 1 3 18 3 0 4 2 1 3 6 43 13 10 13 2 4 3 5 20 65 24 25 19 6 6 5 21 45 17 4 2 9 31 16 31 11 2 3 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 3 1 3 6 6 9 9 16 25 100 67 19 14 2 3 3 1 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 83 d 1H J 87 | 81 80 m 2H | 79 78 m 1H | 76 75 t 1H J 75 | 73 73 t 1H J 23 | 71 70 dd 1H J 24 84 | 69 68 dd 1H J 21 49 | 67 66 m 1H | 39 39 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. |
CC1(c2ccccc2)CCN(c2ccnc(Cl)n2)C(=O)O1 | ir: 2 4 7 38 6 3 2 2 1 1 2 2 3 7 7 2 1 2 18 2 1 12 1 4 2 1 1 2 3 4 3 11 5 4 5 37 79 6 4 1 4 7 6 4 2 6 3 0 1 3 2 0 1 2 1 0 3 2 2 1 1 2 1 1 2 13 3 2 6 10 2 3 12 9 2 2 2 3 2 2 3 3 1 7 2 2 1 1 2 3 1 1 2 1 0 1 2 2 1 1 2 1 2 2 2 1 2 12 4 2 1 3 5 3 18 6 4 7 2 2 3 2 3 2 7 10 13 6 5 4 4 21 4 1 4 29 12 4 2 3 4 100 4 9 5 8 10 16 4 7 28 40 8 5 3 4 6 64 4 3 4 4 2 3 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 3 3 2 2 2 2 1 1 5 3 1 8 24 10 45 18 4 6 3 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 d 1H J 48 | 74 73 m 2H | 72 72 m 2H | 71 70 tt 1H J 15 66 | 69 69 d 1H J 49 | 42 41 ddd 1H J 53 81 143 | 40 39 ddd 1H J 53 81 143 | 27 26 ddd 1H J 55 82 137 | 25 24 ddd 1H J 53 81 136 | 18 17 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(S(=O)(=O)c2cccc(F)c2)ccc1C1CCNC1 | ir: 4 4 3 1 1 2 3 5 3 3 5 9 7 7 4 5 7 5 2 3 2 4 4 1 0 1 1 1 4 7 20 6 8 2 1 1 1 2 2 3 1 1 1 1 2 2 6 29 9 3 1 0 2 5 5 5 4 3 3 4 10 6 9 8 46 11 10 2 11 9 3 1 2 1 2 2 5 3 4 2 5 3 4 9 20 100 32 4 2 2 2 4 3 3 1 2 3 12 15 7 3 3 4 3 3 4 16 21 5 6 3 8 8 7 6 3 2 2 4 7 5 3 3 6 14 11 5 1 1 4 1 1 1 1 0 1 1 1 3 7 5 2 2 3 11 2 11 19 6 3 10 7 2 1 4 3 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 3 4 6 4 19 91 30 10 5 1 2 2 2 1 1 2 1 1 1 2 1 0 2 5 98 13 3 2 1 2 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 84 83 d 1H J 22 | 79 79 dd 1H J 22 95 | 79 78 ddd 1H J 12 23 80 | 76 75 dt 1H J 22 122 | 75 74 m 2H | 72 71 dddd 1H J 12 22 77 101 | 43 43 q 2H J 63 | 33 31 m 2H | 31 29 m 3H | 23 23 tt 1H J 27 37 | 22 21 m 1H | 20 19 m 1H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C=C(C(=O)NCC2COC(C)(C)O2)C(C)(C)N1 | ir: 3 3 3 3 5 4 6 4 7 1 2 3 2 5 3 3 3 3 5 3 1 4 5 6 8 10 13 5 7 4 8 4 3 4 3 4 13 10 14 41 38 31 21 10 19 10 9 9 9 19 5 2 3 4 3 1 3 3 3 2 2 3 3 7 8 1 4 5 6 3 2 0 1 2 5 3 2 2 1 1 1 2 1 1 1 1 5 5 5 4 2 2 5 3 5 7 9 6 9 6 9 7 10 9 20 15 2 2 5 2 2 10 18 13 2 5 8 13 17 5 5 12 19 20 11 5 11 11 53 21 15 24 16 7 2 5 2 1 1 3 4 4 5 21 58 100 26 7 20 31 7 2 2 2 1 2 3 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 1 3 5 2 3 2 2 2 2 2 1 3 3 10 13 50 23 11 14 3 4 1 1 2 1 1 2 1 1 2 2 4 3 7 3 5 6 33 73 26 5 10 19 54 75 11 6 12 7 1 1 1 1 0 1 1 2 0 0 1 1 0 0 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 71 71 t 1H J 49 | 67 66 hept 1H J 10 | 46 46 s 1H | 42 42 p 1H J 30 | 40 39 dd 1H J 30 122 | 37 37 dd 1H J 30 122 | 35 35 ddd 1H J 27 48 134 | 33 32 ddd 1H J 28 49 134 | 15 15 s 7H | 15 15 d 6H J 10 | 14 14 s 3H | 13 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CCCO)cc1 | ir: 2 2 1 2 8 2 1 2 3 3 12 19 3 2 6 5 5 1 2 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 3 4 19 15 16 9 15 31 14 2 2 3 1 0 1 2 3 4 4 5 6 4 7 20 8 4 2 2 3 1 3 3 2 1 2 3 2 4 3 10 53 62 32 28 12 9 11 12 38 30 7 7 4 2 1 1 2 1 0 1 2 2 2 3 3 3 1 2 2 3 1 2 2 1 2 1 3 1 4 4 2 1 1 1 2 1 2 3 2 0 0 1 1 1 0 1 1 1 1 2 5 17 20 7 2 2 7 6 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 3 2 3 2 3 7 5 3 4 2 4 4 4 6 7 6 4 32 32 21 5 5 11 7 7 78 100 29 12 2 1 3 2 2 1 2 2 1 1 2 3 3 1 2 2 1 1 2 3 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 dq 2H J 9 82 | 70 70 dt 2H J 9 79 | 38 37 q 2H J 58 | 27 26 m 3H | 23 23 d 3H J 10 | 19 18 tt 2H J 60 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@@H]1CSC(c2cc3cccc(NC4CCCC4)c3[nH]2)=N1 | ir: 7 13 6 3 4 4 5 4 3 5 34 16 16 5 7 5 12 19 23 8 6 5 4 7 6 6 4 3 2 3 6 7 1 2 3 2 4 4 15 4 6 1 3 1 2 2 15 11 7 3 26 23 3 1 1 2 1 1 1 2 2 2 2 2 2 1 1 5 4 2 3 6 11 2 2 2 3 3 2 2 2 11 6 2 6 6 10 1 25 21 53 41 7 4 10 4 3 3 0 18 6 4 3 3 3 7 41 15 23 9 10 7 5 8 2 3 2 1 2 1 3 4 3 5 14 4 2 4 7 8 8 4 3 1 1 2 8 6 50 31 8 34 9 9 4 30 3 1 0 1 3 14 2 1 1 0 1 0 2 1 4 14 4 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 2 2 2 5 2 6 2 4 5 13 4 6 5 4 10 6 6 11 14 10 8 44 16 14 9 11 10 6 53 100 11 11 4 6 6 1 4 4 3 4 6 7 6 10 19 19 29 53 36 12 6 6 4 7 4 3 3 3 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 ddd 1H J 13 22 75 | 72 72 m 2H | 69 68 dd 1H J 12 80 | 45 44 qd 1H J 37 55 | 44 43 d 1H J 68 | 42 41 dp 1H J 36 71 | 40 39 dt 1H J 56 111 | 37 37 dt 1H J 56 110 | 37 35 m 2H | 34 33 dd 1H J 56 115 | 21 20 ddtd 2H J 19 36 73 151 | 18 16 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCC=CCC(=O)Cl | ir: 4 13 25 7 9 4 8 6 8 9 9 12 8 6 5 9 6 4 2 1 1 2 2 1 2 3 4 7 7 16 5 4 10 27 18 7 2 9 10 10 72 33 28 13 8 5 6 17 5 7 5 4 6 5 3 3 4 4 5 5 4 3 3 2 2 3 2 1 2 3 1 1 2 3 4 6 4 3 2 2 4 7 5 11 10 11 15 4 3 3 2 3 4 4 2 2 4 2 3 4 3 2 1 3 4 7 4 10 14 40 23 18 8 8 9 16 16 21 41 48 29 18 24 9 23 26 5 7 9 5 7 11 8 11 21 42 90 30 28 14 25 22 6 7 6 2 2 3 3 1 1 3 2 1 1 4 7 4 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 2 1 3 2 1 2 3 2 1 3 5 3 4 8 9 13 8 10 15 6 11 8 3 9 26 82 100 75 15 4 5 3 1 2 3 2 2 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 57 56 m 2H | 35 34 m 2H | 21 20 m 2H | 14 13 dddt 2H J 9 67 77 147 | 13 12 m 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2ccsc2C1 | ir: 5 7 6 3 8 9 28 19 22 15 50 27 15 6 3 4 5 19 2 7 2 2 1 2 6 1 2 2 1 5 1 1 1 0 3 1 3 3 6 3 6 6 17 27 85 1 7 2 3 1 2 3 3 3 1 1 2 1 1 2 1 10 14 0 6 2 1 1 2 3 1 5 0 1 1 2 1 0 1 1 1 1 1 1 3 5 42 11 3 40 4 4 5 3 3 3 5 2 3 4 4 9 3 4 2 4 2 1 2 2 1 2 15 22 27 13 14 12 60 15 23 29 21 11 29 4 10 20 4 18 22 48 19 100 9 9 35 4 3 1 1 2 2 3 2 2 1 1 2 5 7 49 84 2 0 2 2 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 3 2 2 2 3 4 2 2 4 5 6 4 1 4 3 5 8 13 51 20 7 3 7 46 44 6 6 1 2 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 d 1H J 57 | 68 67 dt 1H J 9 57 | 45 45 s 2H | 37 37 t 2H J 44 | 30 29 tdd 2H J 8 32 42 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(C(=O)CN=[N+]=[N-])CC1 | ir: 5 3 3 13 34 42 16 5 4 21 22 42 21 10 14 6 5 6 4 7 7 9 4 4 3 3 2 2 3 2 4 6 4 5 5 10 10 9 4 3 2 5 3 3 2 1 1 2 1 1 2 5 3 4 3 4 1 3 1 3 2 3 8 4 2 3 4 7 6 3 5 3 3 1 2 3 1 1 1 1 0 0 1 1 1 1 1 6 5 4 4 2 3 1 1 2 2 2 2 3 2 3 4 5 7 4 5 5 6 21 11 6 6 16 18 8 6 13 21 45 12 32 12 6 4 4 11 5 8 12 14 9 7 25 18 4 2 3 3 2 1 3 1 2 3 3 8 33 33 18 45 100 2 4 3 0 1 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 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 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 3 2 2 3 3 3 6 4 3 3 2 4 2 4 12 32 11 6 3 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 39 39 m 5H | 37 36 s 2H | 34 34 m 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C(=C\c1c(F)cc(F)cc1Oc1cccc(N(C)C)c1)C(=O)O | ir: 2 2 1 1 1 2 2 3 5 2 2 3 2 2 1 2 2 4 3 5 8 11 65 23 4 5 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 0 2 23 2 2 1 1 1 2 1 0 1 1 1 1 2 2 3 2 2 2 5 7 8 4 2 3 2 2 3 2 3 12 16 2 3 3 1 4 3 3 2 3 2 3 2 4 1 2 1 1 2 2 6 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 2 5 4 11 2 2 2 1 1 1 1 3 2 1 4 2 1 1 1 1 2 5 1 1 1 1 2 10 10 0 1 2 3 3 4 3 14 9 1 1 1 0 10 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 14 20 10 3 2 2 1 2 2 5 30 100 18 4 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; 1HNMR: 78 78 dq 1H J 14 46 | 72 71 m 1H | 68 67 m 4H | 66 65 ddd 1H J 11 20 79 | 64 63 t 1H J 22 | 29 29 s 5H | 21 21 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(C2C=CN(C(=O)OCC(Cl)(Cl)Cl)C=C2Cl)SCC(=O)N1 | ir: 5 21 7 16 2 5 8 13 85 5 6 16 50 9 3 11 22 12 11 12 2 4 7 11 7 5 2 5 6 11 12 19 95 25 8 87 23 8 23 7 4 10 93 5 40 3 3 14 45 20 7 1 3 4 3 0 2 3 2 2 13 4 4 4 12 10 5 4 28 9 6 5 8 18 4 10 14 31 8 4 2 3 2 5 4 6 8 6 14 4 3 4 5 10 4 3 4 3 4 2 4 4 1 2 2 2 1 3 7 8 8 6 6 18 8 3 11 6 5 22 35 21 44 28 10 15 8 23 30 8 13 10 6 7 8 14 57 5 3 3 5 9 14 17 30 3 1 6 8 17 22 1 15 39 43 33 85 14 11 5 2 2 2 2 2 3 2 2 2 1 1 2 2 2 2 2 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 2 1 2 2 2 2 2 3 3 2 3 3 8 18 5 6 9 6 5 8 7 13 100 24 72 34 20 9 4 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 4 5 14 13 13 46 32 8 23 4 6 3 2 3 3 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 79 t 1H J 15 | 77 77 s 1H | 71 70 dt 1H J 15 101 | 62 61 dd 1H J 72 102 | 48 48 s 2H | 40 39 dtt 1H J 10 20 73 | 37 36 m 2H | 21 21 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cccc(NC(=S)Nc2cc(NC(=O)OC(C)(C)C)n[nH]2)c1 | ir: 6 4 2 3 2 2 2 1 2 3 7 6 2 4 7 3 1 2 2 11 5 2 2 1 2 3 19 4 5 19 45 4 29 8 3 2 1 4 3 2 2 4 13 16 25 10 5 12 9 11 17 40 23 5 3 1 2 2 2 1 1 2 1 1 1 2 3 3 15 4 2 2 29 7 11 4 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 43 3 2 1 7 10 12 16 3 2 14 12 23 14 18 1 3 3 2 4 8 1 2 2 2 3 2 3 2 1 6 6 3 5 9 5 3 2 6 2 2 1 1 1 2 5 12 6 4 5 20 18 28 16 88 15 4 22 10 6 7 28 1 3 4 3 0 2 8 9 24 4 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 1 1 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 2 2 3 2 6 10 11 9 24 28 16 19 4 3 2 2 1 3 6 3 2 2 2 3 3 11 5 4 2 3 7 25 26 100 64 18 6 4 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 d 1H J 43 | 80 80 s 2H | 78 77 dddd 3H J 13 22 77 207 | 74 74 t 1H J 79 | 62 62 s 1H | 26 25 s 3H | 15 14 s 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@]12CC[C@@H]3c4ccc(C(N)=O)cc4CC[C@H]3[C@@H]1CCC2=O | ir: 1 0 0 0 1 1 0 0 1 1 1 3 2 3 8 8 9 3 2 1 17 10 4 1 0 1 2 2 1 1 2 3 3 2 1 1 1 3 44 4 1 1 1 3 1 0 1 0 1 0 1 4 8 1 1 0 0 0 0 0 0 0 1 0 1 1 1 0 5 1 1 0 1 1 1 1 1 1 1 2 1 1 2 1 1 0 1 1 1 0 2 1 1 1 2 1 1 1 1 1 1 3 2 1 1 1 1 1 1 2 1 5 6 1 1 1 2 2 1 1 2 2 2 0 1 5 1 1 1 0 1 2 2 1 0 0 1 0 2 1 1 1 2 16 15 3 0 1 1 0 1 1 1 6 3 12 1 1 100 4 0 1 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 2 3 1 0 2 1 1 1 8 7 2 2 5 6 1 1 1 0 0 0 1 0 0 0 0 1 0 0 0 1 5 0 0 0 0 0 0 1 2 0 0 0 4 37 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; 1HNMR: 78 77 m 2H | 73 72 m 3H | 30 29 dddd 1H J 8 52 77 141 | 29 28 m 1H | 26 25 ddd 1H J 67 86 152 | 25 24 m 1H | 23 22 m 1H | 22 22 m 1H | 20 17 m 4H | 16 14 m 3H | 13 12 dddd 1H J 38 68 86 132 | 11 10 dddd 1H J 57 68 86 130 | 10 9 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 | ir: 6 3 2 5 4 5 7 5 2 4 5 3 12 8 5 5 5 4 2 3 3 4 3 2 4 5 6 4 3 3 3 3 1 2 20 8 2 3 5 10 10 20 3 3 3 4 4 2 5 5 28 12 2 15 24 8 7 5 3 3 4 5 2 3 2 2 3 2 2 2 2 2 5 7 17 11 1 1 2 2 3 3 7 13 3 2 1 1 1 1 2 2 4 1 1 2 2 1 1 2 1 2 6 3 2 2 6 4 4 2 6 3 2 4 4 2 1 5 11 12 17 8 4 5 3 6 8 7 5 4 2 3 12 4 7 14 4 5 8 2 1 2 2 1 1 4 3 3 19 61 100 33 11 32 85 9 9 0 1 7 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 1 1 2 4 3 4 5 15 10 28 27 7 5 4 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 dd 2H J 31 50 | 77 77 dd 2H J 31 51 | 74 73 m 2H | 72 72 m 2H | 51 51 tdd 1H J 15 33 46 | 46 45 dd 1H J 44 156 | 43 42 m 4H | 40 39 dd 1H J 34 117 | 39 39 m 1H | 39 39 m 1H | 39 38 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)C1CC=C(F)CC1 | ir: 8 5 1 3 2 4 5 9 11 9 3 3 3 4 1 2 1 2 2 4 4 5 7 2 1 1 1 1 2 8 11 12 6 7 2 2 2 2 12 55 61 9 9 6 4 2 2 2 1 1 1 2 4 2 3 4 7 5 1 1 2 5 11 24 5 8 21 8 9 18 3 4 9 3 4 3 1 4 4 7 1 1 1 1 1 1 1 1 8 10 4 2 1 2 3 3 6 23 7 6 1 3 4 3 4 4 3 5 2 6 16 14 11 41 10 21 3 7 4 5 2 5 5 5 7 6 2 2 3 4 1 2 3 2 42 24 7 4 6 1 3 6 36 56 13 11 5 3 2 2 1 5 5 1 2 11 13 2 1 0 0 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 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 1 1 1 1 1 1 1 2 3 4 7 5 3 2 5 7 6 12 17 16 12 20 100 93 11 3 6 3 1 1 2 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 73 d 4H J 42 | 73 73 m 1H | 57 56 tdq 1H J 10 20 64 | 52 51 m 2H | 26 25 m 2H | 23 20 m 4H | 18 17 ddddd 1H J 25 66 81 92 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc(F)c1NC1=CC(=O)N(C2CC2)C1 | ir: 0 12 26 26 31 29 12 7 1 18 14 9 3 9 13 16 8 23 26 8 6 18 16 10 4 12 13 4 4 11 10 3 5 14 16 7 13 17 10 5 15 42 31 9 6 14 11 7 15 24 8 2 6 13 7 3 8 13 7 0 7 12 6 1 8 12 6 1 8 11 5 2 11 14 18 23 21 41 32 36 16 12 6 4 10 10 4 7 13 12 3 6 13 11 3 6 17 17 9 11 17 25 12 9 13 8 1 7 15 9 3 8 16 8 1 6 12 6 0 7 13 15 14 28 20 12 4 11 13 11 11 17 17 12 4 12 15 3 20 39 38 30 23 9 9 17 12 14 11 6 25 43 35 4 7 11 12 41 37 14 17 75 33 33 9 2 7 12 6 1 6 11 6 0 6 11 5 1 6 11 5 2 9 12 5 2 7 10 4 2 8 9 4 3 8 9 4 3 8 9 3 4 9 8 3 4 9 8 3 4 9 7 2 4 10 7 2 5 10 7 1 5 10 6 1 6 11 6 1 6 11 6 1 6 10 5 2 7 10 5 2 7 10 5 3 8 9 4 3 8 9 4 3 8 9 4 3 9 9 3 4 9 8 3 4 9 7 3 5 10 7 2 5 10 7 5 7 13 8 3 10 16 11 4 14 28 29 92 43 32 18 6 13 13 6 3 9 10 7 3 8 10 6 4 10 13 7 8 18 33 41 100 71 62 22 12 11 10 7 7 8 7 5 6 8 8 4 5 9 7 3 5 9 7 3 6 9 6 3 6 10 6 2 6 9 6 3 6 9 5 3 6 9 5 3 7 9 5 4 7 9 5 4 7 8 5 4 8 8 4 4 8 8 4 4 8 7 4 5 8 7 4 5 8 7 3 5 9 7 3 5 9 6 3 6 9 6 3 6 9; 1HNMR: 90 89 d 1H J 35 | 75 75 dd 1H J 14 63 | 73 72 m 2H | 61 61 t 1H J 9 | 41 41 d 2H J 7 | 39 39 p 1H J 57 | 12 12 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1 | ir: 6 3 7 2 9 9 9 2 1 2 4 4 4 1 1 2 0 1 2 2 13 9 2 6 7 3 1 2 2 5 1 1 1 2 21 9 5 5 3 4 5 26 6 11 15 8 6 1 2 2 1 2 4 4 11 33 11 6 8 7 3 8 2 2 5 6 16 26 16 8 10 5 2 9 3 1 3 7 4 3 21 3 1 0 2 3 10 9 8 3 2 4 2 1 2 13 4 5 5 3 1 3 6 4 4 6 24 12 24 4 2 2 5 7 28 15 11 4 7 8 5 37 6 3 11 3 3 7 6 6 5 7 5 4 10 18 7 3 5 13 6 2 5 2 1 2 1 8 2 1 1 2 7 4 4 6 2 1 1 6 10 6 2 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 2 2 2 3 3 1 1 2 2 3 2 6 14 4 9 6 26 13 4 2 2 1 1 1 1 0 2 2 1 1 1 2 4 4 22 100 22 5 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 81 s 1H | 80 80 s 1H | 75 75 dd 1H J 46 82 | 74 73 dd 1H J 25 121 | 72 72 ddd 1H J 25 82 105 | 69 69 t 1H J 9 | 44 43 m 2H | 43 43 m 2H | 42 41 t 2H J 60 | 40 40 dd 2H J 9 51 | 30 30 dp 1H J 40 81 | 30 28 m 5H | 28 27 ddd 2H J 58 84 128 | 19 19 dddd 2H J 40 57 82 124 | 17 16 dddd 2H J 40 57 84 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N[C@H](c2cccc(Br)n2)[C@@H](c2ccc(F)cc2)O1 | ir: 0 1 1 1 1 7 3 8 15 3 3 3 0 8 1 1 0 1 4 1 0 1 1 1 1 1 2 0 2 1 1 1 2 4 4 1 1 2 3 7 45 20 9 1 1 9 34 18 7 1 7 1 4 19 8 1 7 5 1 1 1 1 1 1 13 2 1 0 1 7 1 0 1 2 10 3 5 2 10 1 1 2 1 1 1 5 0 1 1 1 1 0 1 1 2 1 2 8 1 1 2 2 2 2 1 1 0 1 1 1 1 1 1 1 0 2 4 50 2 1 2 1 1 3 7 5 4 4 2 1 20 4 2 1 1 3 4 4 21 2 2 1 2 4 1 2 1 7 3 4 2 3 5 5 9 26 40 13 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 3 3 2 1 1 4 7 100 10 3 4 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 45 7 2 1 0 2 2 3 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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; 1HNMR: 77 76 t 1H J 79 | 75 75 dt 1H J 9 81 | 75 74 m 2H | 73 73 dd 1H J 11 77 | 71 71 m 2H | 71 70 d 1H J 70 | 58 58 m 1H | 55 54 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCCC(=O)c1ccc(C(F)(F)F)cc1 | ir: 4 12 5 6 7 7 2 1 2 3 2 2 2 2 3 2 1 2 4 1 2 4 16 29 33 4 2 2 2 1 1 1 4 2 2 3 3 4 4 5 3 3 9 11 16 7 3 1 3 3 3 3 7 37 20 13 15 20 7 3 3 5 4 2 6 37 15 15 7 8 14 3 3 3 2 1 2 3 2 2 2 2 1 1 1 2 9 10 3 2 0 1 3 3 1 2 5 3 70 71 5 2 2 2 2 2 2 2 10 7 4 9 100 21 12 12 9 10 8 10 3 5 28 9 9 16 25 15 5 17 10 3 2 6 18 6 3 3 4 12 14 63 57 12 4 3 2 2 3 3 36 10 7 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 5 6 6 3 2 3 4 5 17 15 9 25 26 13 11 7 3 4 5 3 2 2 2 1 0 1 1 0 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 m 2H | 77 77 dq 2H J 14 112 | 34 34 m 2H | 33 33 s 2H | 30 30 m 2H | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cnc(C2CCOCC2)c2sc(NC(=O)c3ccccc3)nc12 | ir: 5 5 5 3 4 3 5 3 3 3 5 5 2 2 6 4 2 2 3 2 2 3 5 2 2 6 7 3 2 3 5 3 15 13 8 1 3 10 12 3 17 100 6 37 13 3 10 24 32 29 6 9 3 0 4 4 5 1 2 3 3 2 2 4 3 15 3 9 7 4 2 2 2 5 7 17 5 10 14 6 4 2 2 2 2 2 2 2 2 2 3 4 2 2 2 2 2 2 3 5 2 2 2 5 6 7 4 3 2 2 2 3 3 7 5 3 3 7 12 10 3 4 5 3 4 5 2 5 2 3 3 3 36 9 11 3 4 22 3 3 3 13 51 10 4 6 9 4 10 19 26 7 4 3 8 4 2 0 44 4 2 10 3 2 2 2 2 1 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 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 3 3 2 3 4 4 6 9 9 17 5 12 33 8 4 4 3 2 3 3 2 2 2 2 2 2 2 2 2 3 3 7 3 6 3 9 82 16 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; 1HNMR: 81 81 s 1H | 81 80 dt 2H J 11 82 | 75 75 m 1H | 75 74 m 2H | 40 39 s 3H | 38 37 ddd 2H J 38 64 110 | 36 36 ddd 2H J 38 66 112 | 30 29 p 1H J 55 | 25 24 dddd 2H J 38 56 66 152 | 22 21 dddd 2H J 38 55 64 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(NC(=O)n2ccnc2)sc1-c1ccnc(C2CC2C)n1 | ir: 3 3 6 4 6 4 5 3 2 4 5 3 3 1 3 2 2 1 2 2 2 1 2 5 2 5 1 2 2 1 2 2 5 8 7 29 9 9 4 4 6 6 5 16 6 4 5 3 2 4 3 4 4 5 2 7 7 1 6 1 2 4 3 3 2 16 3 7 5 0 6 4 1 4 3 4 1 1 3 4 3 27 6 3 6 3 1 3 3 4 3 11 32 9 2 7 7 6 2 7 4 4 6 3 5 10 10 9 6 2 3 3 3 5 4 7 4 8 2 3 5 4 2 5 10 5 3 6 6 3 2 2 4 11 2 5 4 4 3 3 5 7 7 14 4 10 7 6 6 10 10 2 1 0 1 1 2 2 2 7 3 4 2 1 8 1 0 0 0 1 1 0 12 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 2 2 3 2 2 2 1 1 0 3 3 2 3 8 5 49 16 12 26 100 39 66 14 12 7 3 3 1 1 1 1 1 1 1 0 0 1 1 1 1 1 2 3 18 12 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 99 s 1H | 86 86 d 1H J 42 | 83 83 t 1H J 17 | 78 77 dd 1H J 16 42 | 76 75 d 1H J 42 | 72 72 dd 1H J 16 42 | 27 26 qq 1H J 15 68 | 25 25 s 2H | 18 16 tp 1H J 68 92 | 15 14 ddd 1H J 68 90 106 | 11 10 dd 3H J 15 66 | 10 9 ddd 1H J 68 90 106 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1[C@H](N)CCCN1C(=O)OCc1ccccc1 | ir: 6 9 4 6 1 2 4 3 3 3 3 5 7 2 3 1 1 1 3 2 9 2 4 0 0 1 1 2 2 3 6 2 1 1 1 3 2 4 8 8 8 5 1 0 1 1 1 1 3 4 3 6 10 10 6 2 3 25 35 4 9 3 7 14 11 2 4 5 5 5 3 5 4 3 9 25 40 9 2 2 3 5 7 2 1 1 1 1 3 7 3 2 1 2 1 1 2 5 7 2 1 1 1 1 2 3 3 5 3 3 2 4 3 8 5 2 2 3 1 4 5 6 5 4 3 1 4 5 8 8 8 6 23 27 41 100 31 23 2 2 4 4 8 6 5 3 2 3 2 3 31 45 10 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 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 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 1 1 1 1 1 1 1 1 2 1 2 3 2 3 3 2 12 18 18 40 18 16 3 1 1 2 2 0 3 2 2 1 3 14 19 9 4 2 3 2 2 16 8 11 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 73 m 5H | 51 51 s 2H | 38 37 dddd 1H J 13 26 65 120 | 37 36 qd 1H J 30 71 | 33 32 m 1H | 31 31 dtt 1H J 31 62 80 | 30 30 m 2H | 19 18 m 1H | 18 17 m 2H | 16 15 m 1H | 13 12 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(CC(=O)N2CCc3cccnc32)CCN1C(=O)OC(C)(C)C | ir: 3 5 12 13 4 3 4 4 0 6 9 4 6 3 3 2 2 4 3 7 2 12 6 3 2 3 3 2 1 3 3 1 9 59 22 7 5 2 9 16 65 15 12 1 4 5 4 6 5 6 3 1 2 3 4 6 4 4 2 2 5 9 5 1 3 7 17 5 3 3 2 1 2 3 2 1 4 3 4 3 4 6 3 7 7 4 10 3 4 10 2 2 4 3 1 3 3 4 6 5 4 3 4 7 4 3 2 4 17 7 4 3 6 8 1 3 5 3 4 16 7 7 9 10 5 3 3 11 13 20 7 21 6 3 2 4 7 3 3 9 4 2 2 4 4 2 3 34 23 4 5 100 0 7 12 15 7 6 3 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 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 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 2 2 2 2 1 2 2 2 1 2 2 2 2 2 4 4 2 4 2 3 5 3 4 3 2 3 5 4 6 15 9 4 3 7 4 3 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 83 83 dd 1H J 21 47 | 73 73 ddt 1H J 9 20 82 | 72 72 dd 1H J 47 81 | 42 41 m 2H | 40 39 ddp 1H J 27 54 110 | 36 34 m 4H | 31 29 m 6H | 27 26 dd 1H J 57 108 | 15 14 s 7H | 13 13 d 3H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(SC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O | ir: 2 4 1 1 2 2 0 2 3 3 2 14 16 6 9 5 5 4 5 8 6 15 28 40 9 7 2 3 6 20 9 7 6 2 3 4 3 2 2 4 10 14 4 1 3 2 2 1 1 1 1 1 1 1 2 3 3 4 2 2 2 2 1 2 1 1 8 2 2 4 5 3 2 1 3 4 4 1 30 14 3 1 2 1 1 1 2 1 2 3 2 2 2 7 3 3 5 2 4 2 2 5 3 3 2 4 7 6 8 6 2 5 6 3 3 3 4 3 2 4 4 5 5 4 1 4 5 5 5 4 4 1 9 14 10 3 6 7 22 36 12 6 5 25 12 14 29 13 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 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 1 1 1 1 1 1 1 1 1 2 3 1 1 1 3 3 4 3 8 10 4 11 42 10 3 4 4 4 0 4 5 7 100 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 79 79 m 2H | 77 76 m 1H | 76 75 m 2H | 43 43 m 1H | 40 39 q 1H J 63 | 37 36 m 1H | 36 35 m 1H | 22 21 dddd 1H J 28 58 74 114 | 21 20 ddtd 1H J 37 55 71 143 | 20 19 m 2H | 16 16 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cnnn1Cc1ccccc1 | ir: 9 6 6 6 9 8 16 28 8 5 2 5 9 4 6 12 37 8 3 5 7 3 1 5 6 3 2 8 8 8 5 11 16 56 7 8 7 6 24 20 31 65 8 8 6 2 3 8 4 0 4 9 5 0 3 7 4 0 4 7 4 4 11 6 4 1 6 15 17 7 5 11 12 6 5 7 3 7 7 7 2 2 6 6 4 21 8 9 26 25 7 8 4 3 6 7 3 4 19 6 1 3 7 5 1 3 7 4 0 4 7 6 1 4 7 4 0 4 11 9 9 14 16 6 5 6 10 9 3 10 15 14 3 5 12 32 2 28 9 6 3 7 15 97 25 28 8 6 3 6 5 4 11 7 4 3 12 6 4 3 3 6 4 1 4 6 5 1 4 6 4 1 4 6 3 1 5 6 3 1 4 6 3 1 4 6 3 2 4 6 3 2 5 5 2 2 5 5 2 2 5 5 2 3 7 5 2 2 6 5 1 3 5 4 2 3 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 4 6 3 1 4 6 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 3 5 5 2 3 6 4 3 3 10 7 1 4 9 8 3 4 7 5 3 10 17 40 38 12 100 74 42 9 9 5 3 6 8 4 3 5 6 3 2 4 6 3 2 5 5 3 2 5 5 2 2 5 5 2 3 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2; 1HNMR: 76 75 s 1H | 73 72 m 1H | 73 73 s 5H | 55 54 s 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(C)c1ccc(OCCOC)cc1O | ir: 2 1 2 1 1 1 2 1 2 1 2 1 2 1 2 2 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 8 2 2 1 2 2 1 1 4 2 1 8 6 3 3 2 3 1 1 2 2 2 1 1 2 2 4 10 5 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 3 1 1 1 1 2 1 1 2 2 3 4 4 3 1 2 3 1 2 1 2 1 2 1 3 2 1 1 1 1 1 1 1 1 2 11 35 4 3 1 1 1 21 1 2 3 2 1 1 1 1 1 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 6 2 3 3 10 5 1 1 2 2 0 8 100 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 71 70 dd 1H J 7 81 | 69 68 s 1H | 66 65 dd 1H J 23 81 | 64 64 d 1H J 22 | 42 41 m 4H | 37 36 t 2H J 50 | 35 33 m 1H | 34 34 s 3H | 29 28 dd 1H J 77 165 | 26 26 dd 1H J 76 164 | 14 13 d 3H J 72 | 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. |
CC(=O)Nc1nc(CCc2ccc(N)cc2)c(Cc2cccc(S(C)(=O)=O)c2)s1 | ir: 21 16 6 9 11 6 8 4 6 4 20 14 2 3 3 4 2 1 1 1 2 1 1 2 3 1 1 2 3 6 5 26 12 5 4 3 11 2 6 3 2 1 1 3 4 1 3 10 3 2 1 2 3 6 6 29 8 4 3 2 1 0 1 2 2 8 15 2 3 6 3 1 1 2 1 1 2 4 4 5 2 2 1 2 5 84 37 3 5 1 1 3 1 4 6 3 3 4 4 4 4 2 1 1 1 5 8 2 2 1 1 1 1 1 0 1 2 1 1 7 8 5 2 2 4 24 8 2 0 1 2 2 1 1 1 1 0 1 1 4 4 2 4 5 5 9 16 11 25 2 3 3 5 4 4 17 100 9 2 1 1 0 2 22 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5 1 1 1 1 1 2 1 3 3 1 2 5 10 9 18 11 48 7 5 3 3 1 0 1 1 0 0 1 1 0 0 0 2 1 12 21 13 2 4 14 5 15 6 3 4 3 30 57 9 3 4 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 78 77 ddd 1H J 12 22 86 | 77 76 tt 1H J 9 22 | 75 74 dd 1H J 75 86 | 73 73 ddq 1H J 10 20 75 | 71 70 dp 2H J 9 75 | 66 66 m 2H | 40 40 t 2H J 9 | 37 37 s 2H | 32 32 s 3H | 30 30 td 2H J 9 74 | 29 29 tq 2H J 9 74 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCn1c(-c2ccccc2)nc2c(C(F)(F)F)nc3ccccc3c21 | ir: 1 3 3 1 1 1 2 2 2 3 4 5 5 3 3 2 3 1 1 1 2 6 10 18 2 3 2 3 2 5 7 4 3 2 3 3 2 9 7 5 2 5 11 41 62 25 11 10 5 5 9 8 8 10 6 37 6 5 10 4 2 3 11 2 2 3 2 6 13 16 2 6 10 51 39 19 6 11 3 3 3 1 15 5 5 21 6 2 2 2 7 3 1 6 13 6 2 23 32 6 3 2 3 4 1 2 0 1 1 1 2 2 4 2 3 3 3 2 0 4 7 12 3 10 3 2 5 6 6 5 7 26 5 22 23 10 13 17 8 3 10 6 2 2 3 3 4 5 3 33 8 4 3 1 1 7 2 2 13 1 2 2 1 1 1 3 5 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 3 3 4 6 10 100 33 6 4 5 4 6 5 3 2 1 2 4 4 6 26 10 4 3 2 3 5 72 9 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 dd 1H J 15 78 | 82 81 dd 1H J 14 75 | 81 80 td 1H J 11 70 | 78 78 m 2H | 76 76 ddd 1H J 13 69 79 | 76 75 m 2H | 75 75 m 1H | 44 43 t 2H J 34 | 32 31 tt 2H J 34 62 | 18 18 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(C)c(O)cc(OC)c1Br | ir: 7 4 1 1 1 2 1 10 12 2 2 3 2 1 1 0 1 1 1 1 1 2 1 1 0 1 1 0 1 1 6 6 3 2 1 0 1 0 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 1 1 6 10 3 3 3 12 4 2 2 2 6 2 2 1 1 1 2 5 13 15 2 0 1 0 0 0 1 8 8 1 1 1 5 1 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 2 6 8 4 2 8 18 2 1 3 2 1 1 1 0 1 0 0 1 2 5 2 1 8 6 2 3 1 3 1 0 0 0 0 1 1 1 0 0 1 1 18 14 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 0 1 2 2 5 2 3 7 11 9 0 3 2 0 0 3 100 60 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 s 1H | 64 64 s 1H | 39 39 d 7H J 79 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CO)c(O)c(CO)c1 | ir: 7 3 4 5 5 5 7 1 5 4 4 4 3 4 6 6 6 5 5 5 2 8 8 8 9 6 3 6 3 4 3 3 3 3 2 3 3 3 9 6 2 3 2 0 1 2 2 1 1 2 1 1 2 3 2 2 2 2 2 1 2 2 2 6 3 5 4 9 4 4 1 2 2 2 1 1 1 2 2 2 2 2 3 6 6 5 27 23 33 66 5 10 28 21 7 3 5 7 2 5 10 4 1 2 5 4 3 4 5 2 1 2 2 1 0 1 2 1 0 1 2 1 0 2 2 2 1 3 2 1 0 1 2 1 0 2 2 2 10 4 2 1 1 1 1 0 1 3 11 3 1 2 1 0 1 1 2 1 1 2 1 3 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 2 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 2 2 1 1 2 2 2 1 2 2 1 3 5 11 6 7 8 5 15 100 97 44 55 52 37 5 4 3 3 3 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 72 s 1H | 67 67 d 2H J 8 | 46 46 d 4H J 55 | 45 45 m 2H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1O)CCN(C(=O)c1cc3ncc(Cl)cn3n1)C2 | ir: 4 10 10 17 33 100 97 67 6 31 9 12 8 15 8 4 4 10 36 24 83 20 0 9 9 6 6 7 7 5 22 7 5 5 5 5 5 4 10 8 5 6 4 5 5 5 17 7 6 9 4 6 10 14 7 5 9 6 7 7 8 7 10 11 18 6 7 49 20 8 7 9 11 54 50 12 21 28 14 5 6 5 5 8 13 31 15 9 8 7 20 5 6 25 10 10 18 12 5 8 14 32 9 12 7 4 4 4 6 5 4 4 4 4 6 11 6 5 6 8 11 23 65 33 11 5 5 8 11 16 8 13 5 5 5 4 4 6 5 4 7 22 9 16 5 4 4 4 9 6 5 6 23 6 7 11 6 5 4 4 4 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 7 4 4 4 4 5 5 9 7 9 6 22 11 28 19 19 12 6 9 75 34 7 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 91 91 d 1H J 13 | 84 84 d 1H J 14 | 69 68 s 1H | 66 66 dt 2H J 9 46 | 63 63 s 1H | 46 46 d 2H J 7 | 39 38 s 3H | 38 38 m 2H | 30 29 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(=O)OCc2ccccc2)c(Cl)cc1N | ir: 3 8 8 11 4 3 19 16 9 24 15 28 12 11 13 9 7 9 9 3 13 2 1 3 2 1 2 2 7 8 6 2 3 2 2 2 5 7 17 17 15 6 3 4 2 2 4 1 1 1 1 2 2 1 1 2 1 4 1 2 2 2 2 2 11 27 6 19 9 1 3 2 3 3 9 4 2 4 6 11 3 1 1 1 0 0 1 2 7 17 3 0 1 1 1 1 0 1 7 5 0 1 4 21 15 2 0 3 2 0 0 0 1 0 1 1 2 4 8 2 2 2 1 1 1 2 6 14 14 11 2 1 1 3 9 10 7 2 1 1 1 3 6 6 6 17 6 2 1 2 3 22 15 12 23 20 76 27 6 5 2 2 1 15 3 1 1 1 0 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 2 2 2 2 1 2 1 2 2 4 5 15 27 21 5 3 3 2 0 1 1 1 0 0 1 0 1 1 1 1 8 100 13 2 2 0 1 0 0 1 3 2 25 97 21 2 1 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 3H | 74 73 m 3H | 73 73 m 1H | 71 71 s 1H | 53 53 t 2H J 8 | 41 41 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1 | ir: 4 6 17 11 13 44 17 7 12 8 42 19 8 6 8 3 4 4 13 3 3 6 6 4 2 3 9 5 7 26 13 3 2 3 4 2 1 10 2 10 1 8 1 2 2 6 3 6 2 2 2 0 2 7 9 23 5 2 1 3 3 6 10 3 4 17 8 5 27 14 6 3 2 0 2 1 2 4 2 2 1 1 1 5 4 4 3 10 7 8 6 5 4 8 4 8 23 12 4 3 6 3 2 7 10 6 11 6 5 6 4 7 24 7 7 10 4 8 20 30 35 24 21 16 15 6 38 24 14 14 7 30 40 5 5 5 10 14 11 10 6 30 25 5 5 2 2 13 2 2 4 33 10 6 2 1 5 0 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 8 3 2 3 5 4 4 3 5 5 12 10 54 100 44 8 46 23 5 5 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1; 1HNMR: 78 77 dd 1H J 21 87 | 73 73 d 1H J 22 | 72 72 dd 1H J 8 88 | 36 36 m 5H | 34 33 m 5H | 33 32 m 1H | 26 25 s 3H | 19 18 dd 2H J 59 130 | 17 16 dd 2H J 59 130 | 15 14 s 8H | 14 14 s 2H | 10 10 s 5H | 9 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c(=O)n(C2CSC(CO)CO2)cc1Cl | ir: 0 1 1 1 0 1 1 0 1 0 1 1 2 1 0 1 1 1 0 0 0 4 1 0 0 1 4 1 0 1 3 1 1 1 0 0 1 1 1 0 0 2 0 0 0 0 0 1 0 0 1 2 3 4 5 100 15 3 2 0 1 3 1 1 1 1 1 1 1 1 0 0 1 1 3 1 1 1 1 1 2 1 1 1 2 2 39 9 4 2 1 2 5 1 1 0 1 1 0 0 1 1 1 2 7 2 1 1 1 1 0 4 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 0 1 1 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 1 3 9 3 0 20 3 1 1 0 1 0 1 0 1 37 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 3 1 1 1 1 17 2 1 0 0 0 0 0 0 0 0 0 0 1 1 5 9 19 2 3 6 3 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; 1HNMR: 82 82 d 1H J 18 | 59 58 td 1H J 18 43 | 41 40 dd 1H J 42 103 | 39 38 m 2H | 36 36 ddd 1H J 39 54 108 | 33 33 p 1H J 39 | 31 31 dd 1H J 42 128 | 29 28 dd 1H J 43 129 | 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. |
CN(C)c1ccc(NC(=NC#N)Oc2ccccc2)cn1 | ir: 4 3 4 5 3 4 4 5 3 4 6 3 2 6 6 6 1 5 6 4 9 10 7 17 15 19 32 9 13 13 16 9 3 5 6 11 15 9 7 5 19 21 8 7 5 5 3 2 3 4 4 5 10 27 12 2 6 13 8 1 3 4 2 2 4 4 4 7 6 7 9 4 4 6 2 2 3 5 3 5 4 3 3 2 3 3 2 4 3 3 2 2 3 5 3 3 10 5 3 4 8 7 4 8 20 5 4 4 6 3 1 2 3 2 1 2 4 3 2 3 4 6 3 6 5 12 3 3 3 3 4 4 9 15 11 21 11 5 6 17 49 100 7 27 18 7 4 4 12 21 14 6 17 6 13 41 84 2 2 8 3 2 4 7 9 0 2 4 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 14 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 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 2 2 1 1 2 2 1 2 3 2 1 1 2 2 1 2 2 3 2 5 4 20 61 29 10 5 2 3 3 2 1 2 3 2 1 3 3 1 2 3 3 3 2 5 14 12 27 25 20 18 12 4 3 1 1 2 3 2 1 3 2 1 2 3 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 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 2 2; 1HNMR: 85 85 d 1H J 19 | 75 74 m 2H | 74 74 dd 1H J 19 80 | 74 73 m 1H | 72 72 m 2H | 68 68 d 1H J 79 | 32 31 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(C=O)c2c1 | ir: 1 1 8 12 5 2 3 2 3 2 1 1 3 3 1 1 2 1 1 1 1 2 4 7 4 4 1 1 2 2 2 4 6 1 3 4 10 4 4 19 78 31 9 3 4 11 18 5 5 4 7 1 1 5 6 6 7 4 4 0 1 1 2 5 8 5 12 6 3 4 4 1 2 3 6 1 2 4 2 1 1 1 1 1 1 3 3 4 2 4 7 6 6 2 2 1 3 1 1 3 2 1 2 2 9 3 0 28 5 1 0 2 4 3 12 3 3 2 3 4 2 1 2 3 16 9 6 2 2 3 3 3 6 19 9 6 4 57 7 5 8 3 5 2 4 4 100 13 25 11 5 10 4 10 10 5 9 8 1 1 2 6 7 15 3 4 3 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 13 9 3 4 6 8 22 28 13 21 4 6 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 5 21 13 14 6 3 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 d 1H J 88 | 82 82 d 1H J 15 | 81 80 q 1H J 10 | 79 78 d 1H J 22 | 78 77 dd 1H J 15 81 | 77 76 dd 1H J 22 88 | 74 74 m 2H | 39 38 dd 2H J 9 47 | 31 30 dp 1H J 47 71 | 25 24 d 3H J 10 | 13 12 pt 1H J 47 59 | 10 9 m 2H | 7 6 m 2H | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
S=C(NCc1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2 | ir: 1 1 2 1 1 1 0 1 2 2 1 9 2 1 4 6 63 3 2 1 1 2 3 9 12 32 7 6 5 5 8 2 4 6 14 61 9 2 5 5 34 35 5 28 6 14 1 2 1 2 4 2 2 1 2 2 3 0 1 1 1 0 1 2 1 0 1 5 2 1 1 1 1 0 1 2 1 6 4 2 15 4 2 3 32 3 0 0 3 34 1 2 5 2 3 2 9 8 3 3 9 4 9 14 6 4 8 3 1 2 2 3 3 3 6 2 1 3 18 5 5 7 8 4 14 5 1 1 2 2 2 11 1 3 12 20 5 11 3 2 2 4 89 21 14 14 21 6 2 4 4 10 4 22 21 100 5 4 43 6 1 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 2 2 3 4 1 0 5 6 3 7 13 6 8 15 12 16 8 14 7 2 2 2 1 0 1 1 0 1 1 1 1 1 3 2 10 3 15 7 10 8 21 10 4 2 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 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; 1HNMR: 82 82 s 1H | 74 72 m 7H | 71 71 dd 1H J 57 64 | 67 66 d 1H J 57 | 48 47 dt 2H J 9 53 | 44 43 ddtt 2H J 14 30 46 61 | 43 42 dd 2H J 48 123 | 39 38 dd 2H J 47 124 | 21 20 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2[nH]cc(/C(C#N)=C/c3cccc(C#N)c3)c2c1 | ir: 4 5 1 2 4 1 0 2 3 2 1 2 4 3 2 2 2 1 3 3 2 6 8 9 7 7 16 6 3 3 2 3 10 2 15 30 1 1 7 8 2 1 1 4 3 1 1 5 9 16 2 2 3 2 21 4 3 2 5 3 1 1 3 3 8 2 3 9 6 11 3 5 1 1 2 3 1 2 2 4 2 1 3 2 1 1 2 2 2 2 3 4 1 2 2 2 1 3 4 2 5 1 3 22 23 7 3 10 2 3 3 2 1 1 2 2 1 3 4 5 9 23 6 4 2 3 5 9 1 2 3 1 0 2 3 1 1 3 4 10 3 9 7 3 7 2 2 1 1 2 4 2 6 26 26 20 3 3 2 1 2 2 2 3 3 10 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 4 25 3 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 1 2 3 4 6 18 27 37 3 19 13 4 2 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 100 16 3 2 1 2 2 1 1 2 2 0 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 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 0 1 2 1 0; 1HNMR: 93 92 d 1H J 62 | 79 79 d 1H J 60 | 77 77 m 4H | 75 75 m 1H | 73 73 d 1H J 74 | 73 73 d 1H J 27 | 68 68 dd 1H J 27 73 | 38 38 s 2H | 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.