Output
stringlengths 5
127
| Input
stringlengths 850
1.64k
| Instruction
stringclasses 1
value |
|---|---|---|
CC1(C)OC(=O)C(=C/C=N/Nc2ccccn2)C(=O)O1 | ir: 5 16 3 6 3 3 3 7 7 3 4 5 8 3 11 5 5 4 3 2 3 2 3 2 2 3 4 7 18 11 5 4 3 4 13 5 26 32 20 59 46 28 3 5 3 1 3 3 2 0 1 5 3 7 37 0 4 3 2 1 2 2 1 3 12 7 2 1 8 2 9 2 3 2 2 1 2 3 0 26 3 2 3 3 1 1 1 1 3 10 2 2 9 3 3 6 3 3 10 3 4 5 100 9 8 7 3 2 1 1 4 3 3 9 4 2 5 4 8 5 2 2 2 1 2 2 3 4 6 7 17 18 22 6 7 3 27 4 4 2 2 2 4 4 6 44 15 3 7 17 72 15 8 8 5 10 6 3 35 9 3 3 2 2 2 2 1 3 4 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 2 2 2 2 2 2 2 1 2 3 4 5 8 10 22 45 11 3 10 4 2 2 2 2 1 1 1 2 2 2 2 2 2 3 2 3 3 4 9 10 41 63 10 10 6 5 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; 1HNMR: 87 87 s 1H | 84 83 dd 1H J 17 44 | 82 81 d 1H J 84 | 77 77 m 2H | 74 73 dd 1H J 13 70 | 69 69 ddd 1H J 15 44 71 | 17 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCCC(O)CNCCNCCN | ir: 10 8 3 6 4 7 7 12 5 8 7 8 2 4 5 5 3 1 3 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 2 4 3 3 8 11 10 5 3 2 6 10 60 34 21 9 6 6 7 5 5 13 23 13 7 9 59 43 81 22 6 5 8 5 3 19 7 11 11 6 7 20 7 5 4 9 6 4 6 4 11 53 73 6 7 5 3 1 5 9 3 12 5 3 2 1 2 4 4 5 8 2 12 41 32 24 22 3 6 8 11 8 11 8 9 12 7 17 8 7 8 4 5 7 6 31 22 20 11 23 21 10 6 3 1 2 0 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 2 5 5 4 3 3 1 1 1 0 3 12 14 4 2 1 1 2 1 2 1 0 3 14 6 5 3 4 10 16 33 33 11 13 36 54 68 100 21 4 4 1 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 39 38 m 1H | 37 36 tt 1H J 49 62 | 33 32 d 1H J 55 | 29 27 m 7H | 27 26 ddd 1H J 46 62 130 | 26 26 dt 2H J 38 51 | 18 17 p 1H J 48 | 16 15 dtd 1H J 62 93 139 | 15 12 m 27H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1 | ir: 4 5 3 3 3 2 2 3 3 2 4 2 2 2 3 2 2 2 2 2 2 3 3 2 3 4 8 9 23 9 7 3 3 3 7 18 56 5 3 4 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 4 3 2 3 3 3 12 14 6 5 3 2 2 2 2 2 3 2 2 2 2 2 3 2 2 2 3 4 2 2 2 2 2 2 2 2 2 2 2 3 3 4 2 2 2 3 2 2 2 4 2 3 4 4 5 4 5 5 3 3 3 3 2 5 3 4 2 3 3 4 6 3 4 3 2 2 2 2 2 2 3 2 2 3 4 2 65 71 21 11 8 15 6 10 3 0 4 24 100 16 4 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 3 4 5 10 5 5 7 3 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 6 10 9 5 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; 1HNMR: 63 63 s 1H | 43 43 d 1H J 71 | 40 39 s 3H | 37 34 m 6H | 20 19 dddd 3H J 44 68 93 128 | 16 15 dddd 2H J 44 68 93 128 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1C(=O)C(=O)O | ir: 1 1 0 2 6 3 3 6 11 3 2 1 1 6 2 13 10 8 7 20 50 100 56 15 9 9 5 5 24 6 4 2 2 1 4 1 4 19 39 8 17 10 19 23 2 3 2 0 0 1 1 0 1 1 1 0 1 1 1 2 2 2 4 1 1 0 1 4 2 1 5 2 2 0 4 6 3 4 19 34 6 3 7 6 3 6 3 2 4 3 6 6 8 30 2 2 1 1 1 1 3 2 1 1 1 1 1 1 2 5 1 2 1 1 3 2 1 6 7 7 2 1 1 1 1 1 1 1 0 1 3 3 1 6 6 7 4 15 12 11 3 5 14 17 8 8 12 9 4 11 13 5 2 1 1 4 1 0 1 7 12 1 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2 1 2 2 5 2 4 14 75 19 6 7 0 2 4 1 1 32 58 5 1 2 2 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 16 79 | 75 74 td 1H J 13 78 | 74 74 td 1H J 15 76 | 73 73 dt 1H J 9 77 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[C-]#[N+]CCc1ccc(OC)c(OC)c1 | ir: 8 5 2 12 6 9 18 42 29 23 37 48 41 19 17 29 16 21 18 23 41 52 63 43 69 16 17 8 6 3 3 4 3 4 2 5 5 4 5 4 12 4 2 3 3 1 3 4 2 1 3 5 27 100 33 7 15 23 29 14 22 14 30 37 6 19 18 22 39 37 21 10 11 9 7 2 3 3 3 2 2 1 1 3 1 3 9 15 14 12 28 11 4 5 2 2 2 3 5 11 12 20 4 4 2 2 1 2 2 2 2 3 2 2 6 3 2 6 8 5 11 6 7 9 8 6 9 6 3 3 4 2 4 3 3 1 2 2 2 2 2 2 6 10 9 2 2 2 10 27 28 7 5 10 14 3 3 3 2 1 1 4 10 1 2 2 2 1 2 3 2 0 2 7 4 81 4 1 2 3 2 2 2 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 2 1 1 2 2 2 2 3 3 2 2 3 3 2 3 5 4 5 6 5 16 12 27 28 55 30 9 7 2 3 2 2 2 3 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 68 68 d 1H J 84 | 68 67 ddt 1H J 9 17 84 | 66 65 dt 1H J 9 17 | 39 38 d 6H J 22 | 35 35 t 2H J 53 | 31 30 tt 2H J 9 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CN(c2cc(C#N)cc(NC(=O)OC(C)(C)C)c2Cl)CCN1C1COC1 | ir: 4 26 14 9 8 8 9 8 9 11 9 19 17 9 8 8 9 8 10 10 11 15 17 8 10 24 10 8 10 16 12 14 26 14 19 38 73 31 12 10 7 10 9 10 9 8 8 6 11 9 8 10 36 19 24 15 17 13 8 8 9 11 10 7 11 13 9 16 21 42 11 8 9 8 8 10 9 22 10 8 7 8 8 15 11 32 13 13 49 18 9 11 12 18 12 21 19 19 28 18 23 16 12 9 8 8 10 8 16 18 14 12 28 19 9 8 8 10 12 10 15 11 10 9 12 9 8 22 13 20 17 18 7 11 51 25 9 9 9 6 6 11 33 17 85 8 9 4 19 29 13 73 12 6 8 8 7 21 30 1 100 0 8 13 7 3 7 10 7 4 7 9 7 4 7 9 7 5 7 9 6 5 8 8 6 5 7 8 6 5 7 8 6 5 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 8 7 6 6 8 7 6 6 8 7 6 6 8 7 5 7 8 7 5 7 8 7 5 7 8 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 8 7 6 7 7 7 6 7 9 8 9 8 9 9 7 10 16 8 8 12 15 13 23 37 13 15 13 32 12 9 8 8 8 8 7 8 8 7 7 8 8 10 8 8 10 9 7 7 11 14 32 79 24 11 10 8 7 6 6 8 7 6 6 7 7 6 7 7 7 6 6 7 7 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 6 7 7 6 7 7; 1HNMR: 78 78 d 1H J 22 | 70 70 d 1H J 20 | 66 65 s 1H | 41 40 dd 1H J 50 109 | 39 38 m 3H | 37 37 t 1H J 50 | 37 36 m 6H | 34 33 m 2H | 32 31 ddd 1H J 38 62 115 | 31 30 ddd 1H J 40 61 115 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CS(=O)(=O)NCc1ccc(C#N)cc1 | ir: 4 6 3 2 1 2 2 2 3 3 2 2 2 2 2 2 1 2 2 2 1 2 2 3 4 6 7 5 3 2 4 5 5 3 3 4 3 5 8 3 3 2 3 3 4 6 6 9 5 3 3 6 11 10 5 4 8 17 7 6 5 7 3 2 2 3 6 34 28 18 12 10 6 7 4 2 3 3 3 3 2 3 4 14 27 11 20 42 20 5 4 4 3 4 4 8 9 4 5 6 9 7 7 22 21 27 5 6 3 3 4 3 2 2 2 2 2 1 2 2 2 2 3 3 9 4 3 4 27 15 22 2 2 3 3 2 2 2 2 2 2 2 2 2 1 2 10 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 6 0 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 2 2 3 4 3 7 10 6 14 17 8 4 3 4 4 2 2 2 2 2 2 2 2 2 2 3 3 2 4 24 100 53 13 7 4 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 m 2H | 74 74 dq 2H J 9 83 | 68 67 m 1H | 62 62 dd 1H J 38 179 | 60 60 dd 1H J 38 125 | 56 55 t 1H J 79 | 42 41 dt 2H J 9 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1Cc2cc(Nc3ncc(F)c(Nc4ccc(F)c(F)c4)n3)ccc2O1 | ir: 4 4 11 6 3 5 8 4 3 3 2 2 2 4 5 4 9 4 3 3 1 3 6 5 11 8 9 6 6 5 5 8 4 5 3 2 3 2 2 2 2 2 3 2 2 3 2 2 2 3 2 2 9 37 25 41 13 4 4 3 2 2 4 3 2 5 41 23 6 9 4 2 2 3 2 2 2 2 2 2 1 1 2 2 2 2 6 3 2 3 4 5 11 6 3 3 3 12 4 2 2 2 6 3 0 9 22 4 12 4 4 2 2 3 2 3 7 3 3 2 3 2 2 3 5 4 3 3 3 21 4 2 2 2 2 2 2 2 4 4 13 6 23 68 18 3 3 26 4 4 3 41 8 81 32 12 5 60 4 1 2 2 2 13 10 2 3 2 1 1 2 2 1 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 2 2 2 2 2 3 2 2 2 2 3 2 3 5 7 2 13 22 18 7 5 9 3 4 3 2 2 2 2 2 2 2 3 3 4 4 3 2 8 10 48 17 74 100 22 23 5 3 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 s 1H | 85 85 d 1H J 24 | 80 80 d 1H J 139 | 74 73 ddd 1H J 21 37 89 | 73 72 ddd 1H J 46 88 101 | 72 71 m 3H | 68 68 d 1H J 86 | 52 51 t 1H J 52 | 38 37 s 2H | 36 35 ddd 1H J 8 52 148 | 33 32 ddd 1H J 9 53 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(O)c1cnc(C2OCCO2)s1 | ir: 4 5 6 5 7 5 6 4 6 9 11 3 9 5 3 3 4 8 7 6 5 5 6 2 3 6 5 16 4 5 4 3 2 2 3 2 2 3 3 3 2 5 3 1 2 3 3 1 3 3 2 3 2 4 2 1 3 4 6 6 3 5 3 2 13 7 3 3 4 3 3 3 7 7 19 14 11 10 13 3 6 8 11 16 13 39 48 32 7 12 6 4 5 4 1 2 3 2 2 2 6 13 18 10 5 3 2 3 4 4 5 5 7 4 8 10 10 8 5 4 5 2 1 2 4 3 0 2 4 3 1 2 2 1 1 5 3 1 1 2 2 1 1 2 3 8 13 4 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 1 2 2 1 1 3 3 1 4 4 3 3 3 4 3 3 12 8 3 3 2 2 3 2 4 6 21 100 58 16 4 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 79 s 1H | 60 59 s 1H | 54 54 dd 1H J 7 60 | 43 41 m 3H | 41 40 m 2H | 39 39 m 2H | 13 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1CCNC(=O)c1sccc1Nc1ccnc2[nH]ccc12 | ir: 1 2 1 1 1 2 6 3 1 1 2 1 1 3 5 1 1 1 0 4 2 4 3 13 20 26 7 4 1 1 1 1 1 2 2 1 1 2 2 1 1 3 5 7 6 6 6 7 6 100 4 16 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 5 3 4 1 1 1 1 5 4 4 1 1 1 2 1 2 1 4 3 2 1 2 3 2 1 2 2 1 1 1 1 1 1 1 2 3 5 2 9 8 3 2 1 2 5 3 3 2 1 2 2 1 1 2 1 2 1 2 4 2 1 2 8 13 2 1 7 12 2 3 2 3 2 16 19 8 4 1 22 28 6 5 2 5 7 3 2 3 8 38 5 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 2 4 10 12 11 15 5 7 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 3 4 9 27 43 16 7 8 2 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 98 d 1H J 63 | 85 85 s 1H | 84 84 d 1H J 40 | 77 76 m 2H | 72 71 m 3H | 71 70 m 2H | 70 70 d 1H J 49 | 70 69 m 2H | 36 36 td 2H J 44 52 | 28 27 td 2H J 9 52 | 23 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(=O)[nH]cnc2cc1OCCCO | ir: 5 5 7 6 9 5 4 9 17 10 9 6 5 3 3 21 5 4 2 1 2 2 1 1 5 7 5 2 2 3 2 8 5 8 10 20 16 4 2 1 2 8 9 3 12 55 13 6 3 47 100 64 14 8 4 6 1 0 1 5 5 11 7 7 4 8 14 32 48 67 18 4 3 3 4 4 3 3 4 3 3 4 5 6 8 9 10 37 42 59 34 11 12 24 22 12 8 4 30 28 4 4 2 5 9 2 4 3 3 2 3 2 6 1 3 4 2 7 3 14 1 5 2 2 3 4 3 37 12 4 4 3 5 7 7 11 4 2 2 2 1 3 5 3 1 3 9 32 19 3 5 2 3 9 18 12 5 1 3 8 42 15 3 0 8 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 1 1 2 4 3 3 8 6 4 38 51 17 4 3 3 2 10 7 3 4 5 4 1 1 1 1 1 5 4 2 4 5 41 47 37 38 48 3 3 2 5 9 2 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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; 1HNMR: 77 76 d 1H J 70 | 74 74 s 1H | 70 69 s 1H | 42 41 t 2H J 63 | 39 39 s 3H | 38 37 q 2H J 61 | 28 27 t 1H J 58 | 21 20 p 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1 | ir: 4 2 2 2 0 1 1 3 3 5 11 3 6 3 2 1 2 2 1 3 13 28 5 1 1 2 5 4 3 2 5 2 3 5 9 4 2 4 18 38 20 1 3 8 9 0 5 4 5 5 11 15 14 13 17 44 58 15 4 4 2 3 2 0 1 1 1 0 3 16 2 2 1 1 1 1 1 2 1 1 1 1 1 1 3 4 5 7 2 2 1 3 4 23 13 4 2 10 6 16 3 2 3 3 4 1 2 3 3 4 5 6 7 4 4 4 7 12 4 9 8 10 7 8 7 12 11 5 12 8 2 5 3 2 2 2 3 3 5 5 18 54 24 17 4 11 15 30 20 9 23 6 11 3 2 2 2 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 7 3 3 4 2 2 3 6 18 35 100 68 48 17 12 8 12 4 4 1 6 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 m 2H | 74 73 m 6H | 43 42 d 2H J 9 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)OCC | ir: 1 3 1 2 2 2 4 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 2 1 4 3 3 1 2 1 32 4 3 6 10 2 3 2 1 1 1 1 1 2 2 1 1 2 3 5 13 5 3 2 1 1 1 1 1 1 1 2 6 2 4 1 1 1 3 2 1 1 8 2 1 1 2 1 1 1 1 1 1 2 2 3 1 1 1 1 1 1 2 4 8 11 3 2 2 1 1 1 1 1 1 1 1 2 32 4 5 1 4 12 3 2 2 1 2 1 2 8 19 2 3 2 1 1 1 1 1 1 1 2 3 4 5 24 2 1 1 35 16 3 29 6 3 9 2 5 1 1 1 2 2 7 1 4 100 4 2 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 1 1 1 1 1 1 2 2 1 1 1 1 2 2 7 11 2 3 6 13 4 5 8 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 dq 1H J 13 24 | 83 82 d 1H J 110 | 79 79 s 1H | 79 78 ddt 1H J 13 33 110 | 44 43 q 2H J 64 | 31 30 t 2H J 61 | 18 17 qt 2H J 61 80 | 14 14 t 3H J 64 | 10 10 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)/C(=C/c1cc(Cl)cc(Cl)c1)C(C)=O | ir: 6 5 3 9 8 6 3 5 5 3 2 3 4 3 2 4 7 16 7 4 4 2 2 3 4 2 3 4 14 17 3 3 4 3 5 13 7 4 8 6 5 9 18 4 4 5 6 2 21 38 4 12 4 0 3 9 3 0 3 5 3 4 11 5 9 40 27 36 9 10 23 15 10 6 5 6 3 2 3 4 2 1 3 3 2 2 4 4 4 6 7 23 4 5 17 4 2 2 4 3 2 2 4 3 1 5 4 4 2 11 7 5 3 3 5 4 4 7 11 5 5 10 18 15 11 17 8 3 6 9 27 5 6 21 14 5 3 5 5 4 2 16 48 23 100 10 8 4 11 9 5 4 5 5 11 39 20 13 5 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 3 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 3 11 5 4 2 6 6 4 3 3 8 5 2 17 41 33 18 99 27 42 40 11 9 4 5 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 79 79 s 1H | 75 75 d 2H J 22 | 74 74 t 1H J 22 | 27 26 q 2H J 76 | 24 24 s 3H | 12 11 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CCCC3)c2)c(C#N)c1 | ir: 2 5 4 3 4 3 4 4 4 4 4 14 0 6 7 19 2 10 10 7 1 100 99 9 10 7 2 8 11 6 3 4 3 14 5 3 11 10 49 9 5 5 4 4 3 3 3 3 3 2 3 4 4 17 61 2 3 5 4 5 3 4 3 3 4 3 3 12 10 5 5 5 6 7 5 9 10 11 98 8 4 3 4 4 6 5 4 13 6 41 4 3 5 4 2 2 4 3 3 3 5 3 2 3 4 3 2 10 7 6 5 24 9 8 17 5 16 5 7 5 4 4 3 6 11 14 13 6 5 3 2 4 4 30 4 3 3 3 3 4 27 6 3 4 5 5 14 22 5 5 3 3 6 6 3 3 3 2 3 7 3 2 2 3 3 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 2 1 11 2 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 3 3 4 3 3 5 4 3 3 4 4 6 6 8 9 21 22 12 5 2 4 5 2 0 8 93 11 4 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 85 85 t 1H J 21 | 84 84 t 1H J 22 | 83 83 t 1H J 21 | 76 76 d 1H J 71 | 75 75 d 1H J 20 | 75 74 ddd 1H J 9 22 73 | 36 35 m 4H | 24 24 s 3H | 20 19 p 4H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(C)nc2ccccc2c1Cl | ir: 3 5 29 22 6 5 14 19 7 11 7 3 3 3 4 3 3 3 3 3 3 3 3 2 2 3 4 2 3 4 10 10 4 5 4 3 3 6 4 0 1 7 12 32 36 1 5 7 8 5 6 11 10 2 4 3 3 3 3 3 4 5 12 11 5 4 4 14 27 13 14 5 5 4 7 23 5 4 9 6 7 3 3 4 3 11 10 6 2 2 2 2 2 2 3 6 5 4 2 4 6 6 2 3 3 3 2 3 5 5 5 5 3 5 6 6 6 6 8 5 6 6 4 3 3 3 3 3 7 7 7 10 4 4 8 10 9 4 3 6 11 15 7 6 9 9 10 75 100 40 24 9 19 33 42 3 9 13 5 2 2 3 3 4 7 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 3 4 3 3 3 3 3 3 4 6 5 7 12 29 7 19 63 26 10 8 2 3 4 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 dd 1H J 13 84 | 80 79 dd 1H J 15 74 | 76 76 td 1H J 13 71 | 76 75 ddd 1H J 13 69 83 | 44 43 q 2H J 64 | 27 27 s 2H | 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. |
C[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1CC#N | ir: 3 3 4 3 2 4 6 5 14 5 5 4 10 14 6 7 6 5 5 4 3 4 11 4 3 4 3 3 3 4 4 6 10 11 6 4 3 4 4 3 3 4 4 6 6 5 4 3 3 5 6 0 27 15 23 58 22 11 6 3 4 6 3 2 9 6 4 4 10 34 6 7 4 4 3 3 6 4 3 2 3 4 3 10 4 4 6 6 5 4 3 3 4 3 3 3 5 7 3 4 5 4 4 5 6 6 3 4 5 4 3 3 5 3 2 4 6 20 10 4 9 4 4 5 6 4 4 7 19 10 6 5 5 7 2 3 4 3 3 4 6 6 100 7 6 4 4 8 27 42 25 7 5 29 3 4 4 2 3 4 3 2 26 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 12 3 3 3 3 3 2 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 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 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 4 3 2 3 4 3 3 3 4 4 4 4 4 4 7 7 9 7 4 15 14 24 76 21 16 11 12 4 6 5 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 79 78 m 2H | 75 75 m 2H | 73 73 d 1H J 13 | 73 72 m 3H | 39 38 dt 1H J 59 90 | 36 35 dqt 1H J 18 55 90 | 30 29 ddd 1H J 18 59 95 | 27 27 ddd 1H J 18 59 97 | 13 12 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)c(C#N)c2n1-c1ccccc1 | ir: 5 5 17 4 5 5 5 5 3 5 5 4 4 5 7 3 2 4 4 4 3 5 4 4 4 5 9 7 10 23 17 9 25 15 7 9 33 11 5 3 7 8 6 4 5 3 3 7 4 3 3 2 4 8 43 16 4 4 3 3 4 4 4 2 5 4 4 2 6 5 3 7 26 7 4 4 8 5 7 3 3 3 2 2 4 3 2 2 7 3 2 2 3 3 2 2 2 4 5 6 4 4 2 2 3 3 3 7 5 4 3 6 8 6 15 14 8 7 15 4 8 4 5 3 5 4 7 5 4 12 16 6 7 5 9 21 8 7 15 5 5 9 29 24 30 40 41 16 12 41 13 12 5 5 2 3 3 2 2 3 3 8 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 26 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 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 3 2 2 4 4 2 3 2 2 3 3 2 3 4 5 7 6 14 22 10 30 60 49 15 5 6 3 4 4 5 3 5 3 2 4 2 2 2 2 2 2 3 3 4 9 33 100 20 4 2 3 3 2 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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 1 2 2 2 1 2 2; 1HNMR: 80 80 dd 1H J 47 78 | 74 73 m 4H | 73 73 m 2H | 61 60 d 1H J 71 | 51 50 dq 1H J 55 71 | 18 17 d 3H J 55 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1 | ir: 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 4 17 3 1 1 1 11 1 1 1 1 5 4 1 1 0 0 1 1 1 1 4 1 1 4 1 1 1 3 4 1 1 3 1 2 1 18 3 2 1 8 1 1 3 1 5 3 4 29 15 2 2 2 10 3 1 8 2 2 2 1 2 1 1 3 1 4 2 1 1 1 1 6 9 0 12 7 45 4 2 5 19 3 2 7 22 6 12 43 9 5 3 1 2 1 2 3 10 16 8 12 7 2 3 6 1 4 4 2 2 1 1 1 1 1 3 4 6 15 13 11 1 2 2 2 2 1 1 1 0 0 1 1 0 1 4 1 1 1 1 1 0 1 1 0 0 0 1 1 1 10 1 0 1 1 1 0 0 1 1 0 0 1 1 3 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 2 4 3 9 5 21 20 6 6 5 5 8 52 100 19 14 7 10 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 89 88 d 1H J 19 | 83 83 dd 1H J 19 65 | 77 76 d 1H J 66 | 30 29 m 7H | 28 27 t 2H J 60 | 19 17 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCC(C)(C)c2cc(COc3cccc(C=O)c3O)ccc21 | ir: 6 5 24 12 19 9 17 16 6 10 4 5 13 9 8 4 4 1 1 3 1 0 1 1 1 1 1 0 0 1 1 0 1 4 0 5 5 4 8 1 2 2 1 0 2 2 7 11 3 4 2 0 4 6 24 14 7 1 2 2 2 10 6 7 3 3 2 2 9 7 5 8 2 1 2 1 1 1 1 1 1 1 5 2 13 22 28 3 2 2 1 2 3 3 6 2 5 2 1 1 10 2 2 1 1 4 21 3 2 6 3 7 6 1 1 0 0 1 1 3 1 1 2 3 1 3 3 1 1 2 3 3 5 2 5 8 1 2 2 7 7 1 0 1 3 5 1 0 0 2 3 7 1 2 7 5 1 0 1 2 6 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 1 1 1 1 1 0 1 1 1 3 6 16 4 3 100 9 1 1 4 2 1 1 2 22 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 dd 1H J 16 81 | 72 71 m 3H | 71 70 t 1H J 80 | 70 69 dd 1H J 15 80 | 51 51 d 2H J 9 | 19 19 m 5H | 13 13 d 13H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1c(COCC)nc2c(N)nc3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3c21 | ir: 6 3 2 1 1 2 3 3 7 4 2 1 0 1 4 3 2 2 2 3 2 3 3 3 3 3 1 2 2 1 1 2 2 2 1 2 2 1 1 1 2 2 3 1 2 1 2 1 2 4 2 2 2 1 6 7 4 2 5 1 4 4 10 7 2 2 3 18 8 11 3 2 3 3 7 8 2 2 3 1 1 1 2 2 3 2 2 1 1 1 3 1 2 4 2 2 1 3 1 2 2 2 2 2 3 4 7 7 15 9 16 7 17 15 3 25 12 9 4 26 24 7 12 8 8 2 3 9 13 14 16 3 4 2 3 2 1 1 2 3 6 6 1 2 3 4 5 1 1 1 1 1 1 1 2 1 7 6 1 2 0 0 0 0 11 0 1 2 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 1 1 3 3 3 5 4 6 7 5 7 5 6 6 4 10 7 100 17 7 22 16 9 4 2 1 1 1 2 1 1 1 1 1 1 4 2 1 1 0 1 1 4 36 3 2 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 d 1H J 85 | 73 73 d 1H J 27 | 71 70 dd 1H J 27 86 | 64 63 s 2H | 46 46 s 2H | 45 44 p 1H J 45 | 43 42 t 2H J 49 | 37 36 m 4H | 34 33 ddd 2H J 59 86 124 | 23 22 dddd 2H J 45 59 86 131 | 21 20 dddd 2H J 46 60 86 131 | 18 17 qt 2H J 49 72 | 15 14 s 7H | 12 12 t 3H J 60 | 10 9 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Nc1nc(S(C)=O)ncc1C(N)=O | ir: 3 5 1 2 3 3 3 2 2 5 10 8 3 9 13 6 4 3 3 9 13 9 7 5 4 3 4 8 4 2 3 5 5 4 4 3 4 2 2 8 11 9 27 46 13 8 4 3 2 2 2 2 2 3 12 12 9 12 3 4 4 2 3 2 3 4 3 8 4 3 2 2 2 3 5 4 3 3 3 5 13 4 2 3 3 4 2 2 2 4 2 3 2 2 2 2 2 2 6 3 2 2 2 2 2 2 2 3 4 7 10 4 3 4 4 8 5 5 5 5 3 3 2 3 3 2 5 4 8 10 4 2 2 2 2 2 3 4 4 7 5 5 17 5 6 18 3 2 2 3 3 3 7 10 34 26 4 51 31 0 100 0 2 4 3 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 3 4 4 4 7 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 11 3 2 4 43 40 13 12 9 8 6 5 6 73 8 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 95 94 s 1H | 83 83 s 2H | 80 79 d 1H J 75 | 44 44 dp 1H J 60 75 | 30 30 s 3H | 13 12 d 7H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(Cc1cc(-c2ccccc2)on1)OCC | ir: 7 2 2 1 1 2 1 1 4 5 3 8 11 5 14 6 3 1 1 1 1 1 1 1 1 1 1 2 3 7 9 2 4 5 4 1 1 1 5 4 17 7 3 2 3 4 3 5 27 4 1 0 1 1 1 0 4 1 2 4 1 1 1 1 1 12 12 17 3 15 16 6 16 27 94 6 25 20 6 4 69 7 4 2 1 0 1 2 8 1 1 1 1 1 4 18 2 1 1 1 1 1 1 1 1 4 6 1 1 2 2 7 11 13 9 8 4 11 10 7 5 3 2 3 4 5 1 2 1 7 5 1 1 1 1 1 5 4 6 24 3 3 3 27 11 2 1 2 2 2 1 1 3 11 31 11 1 1 1 1 1 0 2 4 1 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 2 2 3 4 2 3 2 2 2 2 6 4 3 3 3 3 6 25 15 13 100 35 27 33 5 2 3 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 78 77 m 2H | 75 74 m 2H | 75 74 m 1H | 71 70 t 1H J 9 | 43 42 dq 4H J 72 85 | 39 39 dd 2H J 7 119 | 14 13 td 6H J 7 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc(Cl)cc1OC(F)(F)F | ir: 14 17 24 11 10 8 9 4 2 3 2 2 1 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 3 2 2 2 3 2 2 2 2 2 2 1 2 4 6 42 63 10 4 3 4 2 2 2 2 2 2 2 3 4 8 4 2 2 2 2 2 2 2 20 28 5 3 4 3 2 11 5 3 3 1 4 46 100 9 5 0 2 11 55 19 62 26 34 29 28 8 7 5 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 6 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 10 24 4 2 2 1 2 11 2 4 5 5 3 2 2 1 1 2 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 2 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 2 3 4 7 12 12 19 7 2 2 2 13 51 19 5 2 2 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 71 d 1H J 21 | 70 69 dd 1H J 22 77 | 68 68 d 1H J 77 | 62 62 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 | ir: 5 3 3 3 4 3 2 5 12 4 1 4 5 3 2 4 4 3 2 3 4 3 2 4 7 6 26 5 4 3 3 3 4 3 3 3 3 3 3 3 4 2 6 4 3 2 3 4 3 2 3 4 3 4 3 4 3 3 3 4 3 2 3 5 4 12 100 28 7 2 3 5 5 7 11 8 4 2 3 4 2 2 3 3 2 2 3 3 5 10 8 5 1 2 5 4 0 2 9 31 4 8 5 16 6 4 4 3 2 5 4 3 5 9 6 6 7 16 4 5 5 4 4 3 2 3 7 9 8 6 4 3 3 7 5 3 2 3 4 3 6 13 4 2 5 18 25 3 2 3 3 4 3 5 5 2 3 4 4 2 3 3 3 2 4 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 6 4 3 4 6 5 3 32 65 26 5 3 3 3 3 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 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 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; 1HNMR: 95 95 t 1H J 10 | 83 83 s 1H | 79 78 p 1H J 10 | 43 43 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CC1CC(=O)OC1=O | ir: 7 6 1 3 3 3 5 1 0 2 3 2 3 3 3 3 8 3 1 1 0 1 1 1 0 1 1 0 2 2 2 0 1 1 1 1 1 1 1 0 1 1 1 5 14 8 3 3 2 2 2 4 4 9 2 1 1 3 3 2 2 2 1 1 1 1 1 2 3 3 1 4 2 3 2 2 6 2 0 0 1 3 1 1 1 1 0 0 1 2 3 1 5 2 2 2 3 5 5 1 3 4 3 2 3 3 2 4 18 35 8 43 14 4 3 4 5 5 4 7 9 4 1 3 3 12 5 5 4 3 1 3 2 0 1 3 4 0 0 3 2 1 0 6 51 100 37 2 2 3 3 2 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 3 2 2 2 4 10 6 5 6 6 7 7 12 9 30 20 5 0 1 2 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 32 31 tt 1H J 64 77 | 30 30 dd 1H J 63 160 | 28 27 dd 1H J 62 161 | 19 18 dt 1H J 76 134 | 18 16 m 2H | 10 9 d 3H J 70 | 9 8 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCCN(Cc2ccccc2)C1c1c[nH]c2ccccc12 | ir: 4 7 3 5 5 3 10 5 3 3 4 7 2 4 4 5 3 5 6 14 22 6 5 9 10 67 36 15 20 60 18 7 9 6 8 9 5 8 7 14 64 21 100 34 7 0 6 5 4 1 3 5 8 1 2 4 2 1 6 3 3 3 5 8 3 7 7 12 16 7 12 4 3 2 4 8 7 3 4 3 5 4 18 54 5 10 16 14 4 19 5 5 2 4 5 3 5 4 8 6 5 5 5 5 2 5 10 11 33 6 3 3 2 4 4 3 4 3 3 4 16 10 6 5 7 9 20 7 12 27 6 8 6 8 19 34 6 34 6 5 4 6 26 12 7 7 5 5 4 3 7 67 46 43 45 15 5 4 4 2 4 6 4 2 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 3 4 3 3 5 8 10 14 68 58 31 27 11 4 4 4 4 4 4 3 3 2 2 4 3 3 3 4 5 9 18 46 27 88 40 36 18 5 4 5 4 3 3 3 5 2 3 3 3 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 dd 1H J 15 75 | 75 74 d 1H J 73 | 74 73 m 1H | 73 72 m 2H | 73 73 s 3H | 72 71 m 2H | 65 65 m 1H | 49 49 d 1H J 7 | 40 39 d 1H J 127 | 38 37 d 1H J 127 | 34 33 m 3H | 33 32 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 | ir: 1 1 1 1 1 1 1 3 3 4 14 5 2 5 2 2 1 9 10 1 1 1 1 1 1 1 1 1 1 1 1 6 9 18 15 2 3 7 1 1 1 1 1 1 1 1 1 1 2 2 1 0 1 11 21 89 39 38 7 3 1 1 2 12 40 14 25 12 8 23 13 10 4 3 1 1 3 4 1 1 1 1 1 1 1 1 6 2 2 2 1 2 4 7 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 0 18 0 1 3 1 5 7 3 2 2 3 3 5 4 3 3 3 4 2 1 4 2 1 1 1 1 1 1 1 2 2 33 12 3 1 14 31 100 8 15 13 14 16 4 8 1 7 100 20 1 3 2 12 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 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 1 1 1 1 0 1 2 2 0 3 5 5 2 4 7 12 2 29 88 72 9 11 3 5 4 1 1 2 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 2H | 75 74 d 1H J 22 | 72 72 tt 2H J 15 88 | 71 70 m 4H | 68 68 d 1H J 20 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1OC(=O)c2ccccc21 | ir: 10 6 5 10 11 5 0 6 13 13 19 62 31 6 2 6 8 4 1 6 7 14 25 7 8 2 4 6 7 4 3 8 6 1 2 9 7 4 3 9 9 5 91 100 7 4 5 8 5 2 4 6 4 1 6 9 5 1 4 7 4 0 11 11 5 2 25 16 6 1 6 9 8 7 11 10 5 1 6 9 3 2 7 8 2 2 7 16 18 4 7 6 2 3 7 8 2 4 14 22 10 6 9 6 2 4 10 9 11 18 9 6 1 4 11 21 22 24 23 25 32 18 15 6 2 7 8 8 4 10 20 8 6 9 11 34 40 18 19 9 4 8 11 98 33 17 15 3 25 9 14 6 5 8 16 13 3 7 12 9 4 7 4 1 3 7 4 0 4 7 4 0 4 7 3 0 4 7 3 1 4 7 3 1 5 6 3 1 5 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 6 5 2 2 6 5 1 3 6 5 1 3 6 4 1 3 7 4 1 3 7 4 0 4 7 3 0 4 7 3 1 4 6 3 1 4 6 3 1 5 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 6 5 2 5 8 6 3 4 8 8 4 6 13 7 6 5 13 18 7 26 93 74 23 9 10 4 3 5 6 4 2 5 6 3 2 5 6 3 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 5 5 2 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 4 6 4 1 4 6 3 1 4 6 3 1 4 6 3 2 4 5 3 2 4 5 3 2 5 5 2 2 5 5 2 2 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 4 1; 1HNMR: 79 78 dd 1H J 16 81 | 78 77 td 1H J 15 81 | 75 75 ddd 1H J 6 14 79 | 74 73 td 1H J 15 79 | 61 60 m 1H | 37 36 s 2H | 33 32 dd 1H J 61 171 | 30 29 dd 1H J 61 171 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCOC1CCCC1 | ir: 0 8 9 16 14 19 30 19 12 10 9 7 6 6 5 6 7 15 9 8 14 7 4 3 4 3 3 2 2 1 1 1 3 2 1 3 2 2 3 5 4 6 8 5 5 7 4 2 2 2 3 4 5 7 11 13 30 16 20 30 17 14 24 13 13 35 23 30 47 35 34 12 19 24 32 51 49 64 21 13 9 4 3 3 3 2 2 1 1 2 3 1 2 4 2 2 3 4 4 2 2 2 3 2 6 5 2 15 19 25 30 9 26 29 12 7 6 11 17 10 17 14 6 14 11 10 9 6 12 6 4 6 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 0 1 1 1 1 1 1 2 5 7 8 10 4 1 2 2 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 3 5 2 5 10 10 11 9 15 11 6 13 6 12 15 16 21 11 9 4 4 2 2 2 1 1 1 1 2 2 2 3 8 47 80 100 29 47 8 3 1 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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; 1HNMR: 42 41 d 2H J 26 | 41 41 td 1H J 16 29 | 25 24 t 1H J 25 | 20 19 m 2H | 18 17 m 4H | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(C)ccc(Br)c1OC | ir: 5 8 3 17 6 42 50 11 5 3 5 3 4 4 3 2 1 11 2 4 3 5 15 4 1 1 1 1 2 2 8 1 1 1 4 10 2 2 1 1 8 4 1 0 1 2 1 0 1 3 2 0 2 100 20 13 4 3 15 17 2 1 8 5 2 2 3 4 5 8 5 13 10 14 7 9 12 2 1 1 2 2 25 4 3 2 1 2 9 1 1 1 1 1 3 2 2 3 39 3 2 2 5 33 21 5 11 5 4 3 27 17 3 14 10 7 10 12 21 7 2 4 1 2 1 4 18 17 6 12 23 2 2 1 2 1 3 8 42 17 6 3 18 10 32 13 11 6 18 8 3 4 66 54 5 2 1 2 14 4 2 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 1 1 1 1 2 3 5 4 2 2 1 1 2 2 3 3 2 3 4 6 18 86 22 13 84 43 7 2 5 2 2 2 2 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 d 1H J 77 | 70 70 dq 1H J 9 77 | 45 44 q 2H J 64 | 39 39 s 3H | 26 26 d 3H J 9 | 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. |
COc1cccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)c1OC | ir: 4 2 3 2 2 2 3 3 2 17 10 12 6 3 6 8 6 4 2 2 2 4 3 3 5 3 6 5 2 2 2 2 2 3 5 2 4 11 5 8 3 3 14 54 3 4 10 7 15 19 6 4 13 44 77 27 22 1 5 6 2 2 4 4 4 2 3 3 7 4 8 4 6 3 3 3 2 1 2 2 2 6 7 4 4 12 2 4 2 11 8 3 5 9 11 6 2 13 8 7 3 5 4 5 19 6 10 26 5 4 6 21 28 24 22 51 20 26 30 9 10 8 8 10 7 7 14 18 7 7 2 2 1 2 8 19 26 16 4 9 23 9 4 2 3 5 11 7 4 12 20 14 32 30 10 0 1 4 2 2 2 2 1 6 1 2 4 5 1 2 1 0 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 2 2 2 4 5 3 7 6 13 14 6 3 7 5 8 11 22 36 100 19 26 76 54 16 5 11 4 6 3 3 3 2 2 1 2 3 2 2 3 2 8 9 8 4 3 22 16 11 6 6 3 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 0 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; 1HNMR: 93 93 dd 1H J 13 77 | 87 87 s 1H | 80 80 dd 1H J 13 84 | 75 74 dd 1H J 77 84 | 74 73 dd 1H J 18 81 | 73 72 m 2H | 72 71 m 2H | 71 71 m 1H | 70 69 dd 1H J 17 80 | 40 39 s 2H | 39 39 s 2H | 31 31 dddd 2H J 27 38 55 134 | 28 27 m 3H | 24 23 p 1H J 38 | 22 21 dtd 2H J 27 57 139 | 17 16 dtd 2H J 27 57 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCN2CCN(CCCO)C2=O)CC1 | ir: 9 4 10 7 4 3 1 3 10 11 2 5 8 4 8 8 4 4 7 4 6 5 6 7 2 4 8 3 2 3 9 15 9 3 8 7 19 45 7 2 5 9 20 7 20 25 52 26 14 4 4 3 2 3 3 4 4 3 3 2 4 6 1 3 1 2 3 3 7 6 3 2 10 11 3 8 3 2 3 4 27 7 13 8 1 6 19 8 12 7 8 15 7 26 9 9 15 14 5 7 0 6 3 7 14 2 5 4 2 5 7 6 1 5 4 3 6 5 4 4 8 7 5 7 2 5 3 2 3 10 5 6 0 7 8 10 15 34 5 2 2 3 22 4 6 6 3 32 41 4 8 24 19 7 25 3 1 4 51 2 1 4 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 2 4 4 4 5 2 2 4 2 2 2 4 17 2 16 100 27 9 3 3 13 5 2 3 3 1 2 1 1 3 2 2 1 2 4 3 2 2 6 15 59 24 9 2 1 1 2 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 78 77 dd 1H J 14 77 | 75 73 m 9H | 73 73 s 1H | 49 48 p 1H J 44 | 39 39 t 1H J 59 | 37 36 q 2H J 62 | 35 34 s 3H | 34 33 td 4H J 57 69 | 29 28 ddd 2H J 59 86 121 | 27 26 ddd 2H J 59 86 121 | 26 25 t 2H J 66 | 21 20 dddd 2H J 44 58 84 130 | 19 18 m 4H | 18 17 p 2H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1c(N(C(=O)OC(C)(C)C)C(C)C(C)(C)C)c(=O)c1=O | ir: 4 9 12 4 13 7 9 6 6 6 26 29 18 9 7 4 6 6 6 3 4 5 7 7 4 4 5 3 5 5 4 2 3 4 4 2 3 4 4 3 6 4 4 2 3 4 3 2 4 5 5 3 3 6 6 13 6 5 4 1 7 10 14 6 6 6 5 4 14 19 5 24 10 13 8 3 5 4 3 3 4 4 9 3 4 5 3 3 4 4 3 6 17 11 7 4 5 4 5 8 9 7 7 3 5 4 2 4 5 4 1 4 5 6 3 6 8 8 16 26 60 21 33 10 20 7 11 18 13 10 14 15 11 5 4 6 6 5 4 5 5 4 6 4 5 3 3 5 15 0 89 8 4 6 100 5 4 7 5 5 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 3 2 3 4 3 3 3 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 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 3 3 3 4 4 3 3 4 4 3 4 4 5 6 3 5 4 3 5 7 5 3 4 6 12 24 48 9 8 3 4 4 4 3 3 4 3 2 4 4 3 2 3 4 3 2 3 4 3 3 4 4 3 3 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 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 3 3 3 3 3 3 3 3 3 3 3 3 3 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; 1HNMR: 44 44 ddq 1H J 15 29 89 | 43 42 q 2H J 68 | 15 14 d 12H J 86 | 13 12 d 3H J 88 | 10 10 d 9H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2c1c1c(O)cccc1n2Cc1cccc(Oc2ccccc2)c1 | ir: 4 1 1 2 1 1 1 3 2 2 5 1 1 1 0 1 3 1 2 1 3 2 12 5 5 5 3 5 18 8 14 12 9 13 14 24 8 6 8 5 16 21 15 4 3 3 8 18 10 3 3 3 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 4 10 5 1 4 1 1 1 2 3 2 3 2 4 9 3 2 1 0 1 2 1 15 1 3 8 4 14 26 11 7 5 8 3 22 4 11 6 1 1 1 1 1 2 3 1 5 13 1 1 3 3 1 1 3 2 14 6 3 2 1 1 1 1 8 1 3 2 47 4 2 3 19 12 9 10 24 4 5 3 14 2 1 2 5 4 2 2 9 1 9 6 9 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 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 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 1 0 1 2 1 0 2 5 3 7 22 89 45 15 100 23 6 7 7 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 93 s 1H | 79 78 m 2H | 75 75 dd 1H J 13 64 | 74 73 m 2H | 73 71 m 5H | 70 70 m 2H | 69 69 ddd 1H J 13 22 81 | 67 67 m 2H | 59 58 t 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(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N3C(=O)OC[C@H]3CO)c(F)c2)CC1 | ir: 0 13 20 16 15 18 5 5 7 16 46 9 4 10 8 4 5 3 5 5 5 3 4 6 2 6 3 2 2 4 3 2 2 4 9 15 17 12 16 21 3 4 3 2 2 4 6 1 2 4 3 2 6 18 22 3 14 13 7 2 2 5 5 2 2 3 3 3 15 15 3 2 3 4 2 1 2 2 1 2 3 6 3 5 15 20 40 100 41 18 10 5 4 8 23 6 4 6 4 12 19 8 5 12 4 2 3 2 2 3 3 4 8 22 13 13 11 22 31 55 33 11 8 9 13 15 1 13 22 20 13 12 58 28 8 3 4 4 5 3 3 2 2 5 10 7 33 4 6 8 77 35 16 2 5 3 3 0 1 3 2 1 10 4 2 0 1 3 1 0 1 3 1 0 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 1 0 1 2 1 0 1 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 2 2 2 1 1 2 2 1 1 3 4 2 2 3 4 2 3 5 5 2 4 7 7 14 23 4 20 29 25 15 3 4 3 3 7 30 5 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 77 76 m 2H | 75 75 m 1H | 45 45 m 1H | 43 42 m 2H | 40 40 t 1H J 58 | 40 39 m 1H | 37 37 m 5H | 35 35 m 4H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C=C1C[C@H]2CC(CC)=C[C@@H]12 | ir: 37 11 8 16 10 6 4 4 4 3 5 2 2 3 4 3 3 4 5 4 3 2 4 11 25 34 15 2 4 2 3 8 2 1 1 2 2 1 4 10 2 1 2 2 2 5 5 3 3 3 3 2 4 1 3 3 3 5 5 2 3 6 20 18 6 4 3 5 6 6 5 8 17 5 8 24 5 4 4 3 3 15 7 3 6 4 6 4 2 2 6 5 3 10 14 25 25 4 8 31 1 2 3 20 48 2 3 3 3 2 2 2 4 10 11 8 10 11 34 20 19 16 10 5 6 4 4 4 7 7 6 2 2 1 4 9 3 1 2 1 2 2 2 2 3 10 100 2 0 2 2 1 2 6 14 20 4 5 3 0 1 2 2 0 1 2 2 1 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 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 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 4 5 4 2 3 3 5 4 23 6 5 16 25 20 39 24 54 60 37 10 3 3 3 2 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 57 56 dt 1H J 9 18 | 56 56 ddp 1H J 11 22 52 | 42 41 q 2H J 61 | 34 33 ttd 1H J 10 19 70 | 27 26 ddd 1H J 9 68 139 | 24 23 m 2H | 22 20 m 4H | 13 12 t 3H J 61 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1ccc(C#N)cc1C(O)c1ccc(F)cc1F | ir: 3 2 13 12 3 1 1 2 3 3 3 5 4 3 2 2 2 5 4 5 2 1 0 1 2 1 0 4 3 2 3 4 7 5 5 3 7 1 1 1 3 4 2 2 1 6 4 2 6 8 6 4 2 3 11 9 9 13 17 34 14 13 2 3 3 3 16 17 8 10 25 19 9 3 3 1 1 2 3 1 1 1 2 4 9 33 5 11 40 19 65 14 2 2 6 16 17 3 4 4 4 18 5 10 6 3 2 2 1 2 8 6 7 8 1 2 6 8 5 24 30 16 5 6 3 4 1 2 1 1 1 1 1 0 1 1 1 1 2 4 1 1 5 3 2 17 17 3 3 4 6 2 6 4 7 2 1 1 1 0 4 13 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 3 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 2 2 2 1 1 1 1 1 1 3 2 2 1 6 32 7 14 18 39 35 2 4 2 1 1 2 1 5 5 1 2 1 1 1 1 1 1 1 1 1 2 1 3 3 4 4 9 100 15 7 10 3 1 2 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 dd 1H J 6 22 | 75 75 dd 1H J 21 87 | 74 74 dtd 1H J 7 47 77 | 74 73 s 1H | 73 72 d 1H J 87 | 70 69 m 2H | 61 61 m 1H | 36 36 d 1H J 51 | 30 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Cc1cc(-c2ccn3ccnc3c2)ccn1 | ir: 5 5 6 6 10 8 9 11 6 7 7 5 29 23 27 11 0 46 42 10 8 6 8 7 5 11 8 5 5 6 8 14 7 5 5 6 8 7 5 5 4 6 9 9 59 22 17 21 32 9 21 16 7 7 6 8 10 4 40 22 6 7 8 16 54 31 33 82 68 20 15 8 6 6 6 11 15 30 9 7 5 6 13 6 8 8 6 65 20 9 10 9 7 26 63 59 25 12 14 9 5 8 10 8 8 36 38 18 10 7 4 6 6 29 23 16 21 23 9 18 18 9 21 11 30 50 22 13 10 17 19 23 14 9 13 7 8 6 11 25 22 24 13 13 14 21 17 48 41 20 17 24 13 24 13 12 7 18 14 8 7 10 9 10 9 6 6 5 6 7 7 13 8 28 12 7 7 29 9 5 7 12 7 6 5 5 5 5 5 4 5 6 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 5 4 5 5 5 5 5 7 6 9 10 11 11 11 10 17 29 24 10 11 38 32 93 95 73 100 64 24 23 58 62 73 33 17 16 6 4 5 5 5 5 5 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 90 d 1H J 73 | 86 85 d 1H J 42 | 79 78 d 1H J 40 | 78 77 m 2H | 74 74 dt 1H J 10 21 | 73 73 dd 1H J 13 71 | 72 72 dd 1H J 22 42 | 40 39 d 2H J 10 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O | ir: 1 2 2 2 2 3 1 2 5 5 6 17 6 9 10 5 9 9 13 45 20 53 100 45 30 15 10 7 4 5 4 3 4 5 6 3 3 1 2 1 2 2 1 2 1 0 1 1 2 2 1 2 2 0 10 9 8 1 1 3 2 1 2 2 2 2 2 5 18 6 2 7 12 11 6 8 15 16 22 38 9 8 3 6 4 2 2 10 9 3 5 8 6 2 4 4 11 5 9 3 1 1 2 2 1 1 2 1 2 2 4 3 1 3 4 6 8 6 5 4 7 15 9 7 9 3 3 2 1 2 2 4 4 4 3 3 2 12 10 8 14 4 8 70 28 13 8 7 13 4 2 3 8 5 1 0 1 1 2 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 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 1 1 1 1 1 2 3 2 2 2 5 2 8 12 6 5 17 23 13 6 8 15 5 5 6 5 73 86 2 2 1 2 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 0 0 0 0 0 0 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 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; 1HNMR: 73 73 d 1H J 80 | 72 71 dt 1H J 9 19 | 70 70 ddd 1H J 10 20 80 | 58 57 m 1H | 51 51 ddt 1H J 13 24 170 | 49 49 dq 1H J 18 113 | 31 30 ddt 1H J 9 86 131 | 28 27 m 2H | 25 24 dtt 1H J 13 78 141 | 23 22 dtt 1H J 14 78 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1C(=O)C(C(=O)c2cccs2)c2ccccc21 | ir: 9 6 8 15 20 4 1 4 6 3 1 4 9 6 1 6 9 3 2 7 15 6 8 7 13 14 11 15 15 16 48 16 9 10 6 6 10 15 21 16 45 12 100 53 19 2 4 7 4 1 43 9 8 4 5 8 4 1 3 8 3 0 4 7 4 5 5 6 4 2 23 28 7 17 12 9 2 1 21 5 3 2 6 6 5 8 12 9 4 2 6 6 7 12 6 4 2 4 8 5 1 3 13 9 12 4 6 4 1 3 6 3 1 4 25 21 5 6 9 4 2 8 9 4 5 10 9 10 13 9 8 17 18 31 16 6 7 35 32 8 39 17 8 57 1 17 44 39 54 12 6 4 8 49 16 3 4 6 4 3 7 7 4 1 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 0 3 5 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 0 3 5 3 0 3 6 3 0 3 5 3 1 3 5 2 1 3 5 2 1 3 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 5 4 3 4 6 4 2 3 5 4 3 5 8 6 15 10 21 12 9 15 74 36 70 35 20 6 0 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1; 1HNMR: 79 78 dd 1H J 16 66 | 78 77 dd 1H J 17 54 | 77 77 ddd 1H J 6 14 84 | 76 76 dd 1H J 14 79 | 74 74 td 1H J 15 80 | 73 72 m 2H | 50 50 d 1H J 7 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc(OCCN2CCNCC2)nc1 | ir: 0 2 8 15 6 4 3 3 2 2 1 2 1 2 23 4 2 5 1 4 1 1 1 1 3 10 8 3 1 1 1 1 1 2 4 33 19 6 2 1 0 3 5 3 3 6 10 3 2 3 4 7 24 14 14 7 14 13 4 0 1 4 4 1 1 4 21 3 8 3 4 15 8 2 1 2 2 1 0 1 2 9 38 14 7 16 3 3 7 1 1 1 1 0 3 2 3 3 2 13 13 4 3 2 1 1 1 1 2 2 9 8 19 17 20 27 7 3 1 1 1 2 2 4 11 21 11 8 10 4 2 1 1 2 4 2 11 31 5 4 2 0 0 1 1 0 2 1 3 23 4 3 2 3 1 1 1 1 1 1 56 4 2 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 1 1 4 5 5 17 19 6 2 2 1 1 1 1 1 1 0 1 1 1 2 1 2 6 36 100 4 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; 1HNMR: 85 85 dq 1H J 13 26 | 80 80 ddt 1H J 13 30 69 | 69 68 d 1H J 70 | 43 42 t 2H J 68 | 30 30 p 1H J 33 | 30 29 t 2H J 68 | 29 28 m 4H | 26 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(O)c2ccccc2C(F)(F)F)cc1 | ir: 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 0 0 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 2 3 2 1 1 3 11 3 1 1 1 0 1 0 2 1 2 5 15 2 2 1 0 1 2 1 2 1 2 1 1 2 1 1 0 1 1 2 0 1 1 0 0 0 1 1 1 1 2 5 13 11 5 4 1 3 3 2 1 2 1 10 7 4 2 1 0 1 1 0 2 5 3 1 1 1 1 1 1 1 1 0 1 3 2 1 2 1 1 0 1 3 1 0 0 1 0 0 1 1 15 2 0 0 0 1 1 1 1 0 2 4 7 3 1 1 1 1 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 0 1 1 2 1 3 6 7 15 7 4 1 0 3 3 10 100 11 1 2 2 1 1 1 1 1 0 1 1 0 0 1 1 1 1 0 0 0 1 0 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 dp 1H J 13 115 | 75 74 dd 2H J 74 103 | 73 73 td 1H J 14 72 | 72 72 m 2H | 69 69 m 2H | 61 61 dt 1H J 9 46 | 38 38 s 2H | 26 25 d 1H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(N)c(C)c(F)c1 | ir: 4 5 4 1 3 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 1 2 1 3 0 1 1 0 0 1 1 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 0 0 0 0 0 1 1 2 3 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 0 0 0 0 0 3 3 0 0 0 1 3 0 0 0 0 2 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 4 1 1 0 0 0 1 1 9 11 3 1 11 6 1 0 0 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 11 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 0 0 0 0 0 0 1 1 14 100 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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; 1HNMR: 75 74 dd 1H J 22 121 | 72 72 d 1H J 21 | 44 44 s 2H | 44 44 q 2H J 64 | 22 22 d 3H J 37 | 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. |
C#CCNC(=O)c1ccc(C(F)(F)C(F)F)[nH]c1=O | ir: 3 4 3 12 11 8 3 2 2 2 1 3 7 2 1 2 2 2 7 7 6 3 15 16 6 6 6 32 6 3 2 6 5 3 5 42 57 15 7 4 5 2 1 3 3 1 1 3 2 0 3 12 19 100 30 64 68 11 6 5 3 0 3 10 2 5 12 5 7 0 3 13 24 13 21 6 8 8 6 5 4 1 1 2 1 2 2 4 1 2 3 2 0 1 2 1 1 1 2 2 0 3 4 3 1 1 2 1 1 2 3 13 30 21 12 6 5 8 10 4 4 8 17 4 2 3 4 3 2 3 3 1 0 2 4 1 1 3 2 0 1 3 5 3 1 13 15 21 30 37 33 6 4 5 3 6 23 38 14 5 3 4 1 22 7 1 1 1 1 1 1 0 1 2 1 1 4 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 2 1 0 1 2 1 0 1 2 2 0 1 2 2 2 1 3 2 1 1 3 3 1 2 8 6 30 20 5 3 3 3 2 1 0 1 2 1 0 2 3 2 2 3 6 17 11 12 27 77 52 32 7 4 4 3 5 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0; 1HNMR: 88 88 t 1H J 37 | 79 78 d 1H J 100 | 69 68 dt 1H J 26 101 | 61 60 t 1H J 70 | 41 41 dd 2H J 25 36 | 31 30 t 1H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1cncc(-c2ccc3[nH]nc(-c4cncc(N5CCC(N)CC5)n4)c3c2)n1 | ir: 2 2 2 2 1 3 4 3 3 6 8 26 100 82 17 10 12 6 2 6 20 4 1 4 3 2 4 3 7 6 4 5 3 3 3 2 52 18 1 4 4 1 1 3 2 1 2 4 4 2 3 5 22 29 13 13 37 0 7 18 14 31 32 12 20 33 9 12 3 2 3 10 26 5 9 28 20 5 5 7 1 5 31 33 16 5 3 3 4 20 3 4 8 2 4 4 5 11 22 6 9 5 10 12 3 8 47 16 3 9 23 18 37 21 9 7 5 6 5 11 3 3 4 5 7 8 9 31 16 22 6 9 14 19 35 44 19 6 6 9 5 2 2 28 32 3 3 2 1 3 2 1 1 2 2 2 4 3 10 5 4 2 2 1 1 2 2 2 2 2 1 1 2 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 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 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 3 3 2 3 3 3 2 2 3 3 3 3 4 7 16 1 10 21 22 6 4 6 2 2 2 2 2 2 3 5 8 21 24 12 8 8 7 4 5 71 34 5 9 15 38 10 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 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; 1HNMR: 90 90 d 1H J 16 | 88 87 d 1H J 16 | 84 84 d 1H J 26 | 82 82 d 1H J 16 | 81 80 dd 1H J 24 97 | 78 78 d 1H J 16 | 78 77 d 1H J 97 | 51 50 hept 1H J 61 | 39 38 m 2H | 37 36 ddd 2H J 60 88 145 | 31 30 tp 1H J 38 56 | 21 20 dddd 2H J 38 60 88 134 | 18 17 dddd 2H J 37 60 88 134 | 17 16 d 2H J 56 | 14 13 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CO[C@H](CN(C)C)CN1 | ir: 4 2 2 3 2 3 2 1 2 2 3 4 2 2 3 15 12 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 5 4 2 1 1 2 4 4 2 2 6 7 7 6 2 3 14 17 11 13 12 4 3 5 2 2 2 5 2 3 7 5 1 1 2 3 3 2 2 2 5 2 3 13 14 1 1 2 4 7 2 1 1 1 2 3 5 5 4 1 2 2 3 4 2 4 1 1 2 13 21 3 4 13 23 42 7 5 4 4 16 7 6 6 2 1 3 5 5 5 3 3 4 3 2 2 1 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 3 2 3 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 7 56 100 1 0 1 2 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 38 38 qd 1H J 13 46 | 37 36 dd 1H J 15 112 | 34 34 dd 1H J 43 113 | 30 28 m 4H | 27 25 m 3H | 24 23 s 5H | 11 10 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)/C(C)=C/CC/C(C)=C/CN | ir: 1 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 3 1 2 4 3 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 2 4 37 12 34 55 28 4 3 2 2 8 15 20 17 29 100 77 28 6 6 3 2 4 2 1 4 5 18 6 2 1 2 1 1 1 1 1 1 1 1 1 2 6 4 2 2 2 1 1 1 1 5 5 1 1 1 1 2 3 3 7 5 7 15 14 14 13 8 5 6 6 5 5 3 3 8 8 14 49 86 24 9 9 4 3 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 6 16 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 1 1 1 2 2 1 1 1 2 2 1 1 3 2 2 5 28 17 10 18 3 1 1 1 1 1 1 1 2 2 5 5 6 3 17 42 13 7 4 2 3 6 14 17 8 2 2 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 52 51 dtdd 2H J 13 26 52 156 | 33 33 td 2H J 38 62 | 30 29 t 2H J 62 | 22 21 ddddd 1H J 16 41 55 70 86 | 21 21 m 2H | 21 20 m 2H | 17 16 m 6H | 15 14 dp 2H J 68 117 | 12 11 dp 2H J 68 117 | 9 8 td 6H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1ccccc1Br)N1CC(F)(F)C1 | ir: 17 14 9 12 21 12 4 15 21 9 8 6 8 16 8 18 26 7 5 2 1 3 3 2 2 3 3 2 2 4 5 3 2 4 5 3 2 3 3 2 4 5 14 13 3 4 3 1 5 13 18 2 3 4 3 1 2 4 3 1 3 5 7 19 15 8 5 6 4 3 17 39 32 10 4 4 2 5 7 3 4 11 4 7 73 71 24 7 6 5 4 33 10 15 48 5 5 3 1 2 3 3 1 2 3 2 2 3 5 3 1 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 3 3 6 9 10 4 2 2 2 2 2 2 4 5 100 59 0 1 4 3 1 2 4 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 2 3 4 4 2 2 3 3 3 4 5 16 22 9 4 2 1 3 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 80 79 dd 1H J 14 85 | 77 77 dd 1H J 13 81 | 76 75 ddd 1H J 14 72 84 | 74 74 ddd 1H J 14 71 84 | 40 39 td 4H J 40 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Nc1ccc(N=O)cc1 | ir: 2 11 11 5 5 6 11 4 2 10 13 7 1 7 12 12 6 17 8 4 2 6 6 2 2 5 6 2 2 5 5 2 3 7 10 1 3 6 5 1 4 8 8 1 3 6 4 1 4 8 5 1 4 11 10 15 47 10 4 1 5 7 4 1 4 6 3 1 5 7 3 1 5 6 5 2 5 7 5 2 5 7 3 2 5 5 2 3 6 8 5 3 6 5 2 2 6 5 1 3 7 6 2 8 14 10 9 6 7 4 2 7 7 9 5 5 8 5 3 5 10 5 2 9 13 6 5 7 7 5 1 6 8 3 3 5 7 3 6 30 16 46 5 5 5 3 3 5 4 4 65 11 100 10 5 8 5 1 3 5 4 2 7 11 19 1 3 7 4 0 3 7 3 0 4 6 3 0 4 6 3 1 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 4 2 2 5 4 1 2 5 4 1 3 5 4 1 3 5 4 1 3 6 3 1 3 6 3 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 7 6 3 3 5 4 2 3 6 4 2 4 5 5 7 8 10 20 15 16 19 6 4 5 6 3 2 5 6 4 3 5 5 3 3 5 7 6 15 9 24 32 25 51 37 11 2 6 5 1 3 6 5 2 3 8 6 3 3 5 4 1 3 6 4 1 3 5 4 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 5 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5; 1HNMR: 79 79 m 2H | 68 68 m 2H | 37 37 dp 1H J 63 75 | 30 30 d 1H J 77 | 12 12 d 6H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)C1CC2(CN)CCC1(C(=O)O)CC2 | ir: 7 5 2 2 3 2 2 3 4 6 2 3 6 10 5 6 4 2 9 8 11 20 27 4 4 7 3 1 1 2 2 1 2 2 2 1 1 2 2 2 1 2 2 2 6 4 3 1 2 3 2 1 2 2 2 3 3 5 21 37 6 5 6 3 2 2 14 2 4 34 17 6 2 3 2 3 10 20 8 21 19 4 2 3 4 3 3 5 4 3 1 1 2 2 2 2 2 2 4 2 3 2 2 2 3 3 3 4 10 22 4 2 2 2 3 3 3 5 4 5 4 7 10 5 7 3 4 13 14 4 3 7 4 16 30 11 6 8 11 4 2 2 4 5 18 26 6 4 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 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 2 1 2 2 2 1 2 3 2 2 3 2 4 3 4 12 10 3 2 2 1 1 2 2 1 0 3 7 65 100 4 0 4 19 17 14 4 7 4 3 5 42 30 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 28 28 t 1H J 52 | 27 27 t 2H J 63 | 21 20 m 3H | 18 17 m 3H | 17 16 m 4H | 14 14 ddd 2H J 44 71 141 | 13 13 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NCOc1ccccc1 | ir: 1 1 1 3 2 2 2 1 4 5 7 7 2 1 1 1 1 1 0 1 1 0 1 3 1 1 0 1 2 5 2 2 1 1 2 3 4 6 16 44 31 40 20 4 4 5 4 16 27 2 1 1 1 1 1 1 3 10 1 0 1 1 3 3 4 21 9 14 11 22 31 10 4 3 2 6 14 6 15 7 2 1 4 7 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 4 3 9 37 64 22 10 3 3 2 17 22 7 17 29 18 5 4 2 2 2 3 9 21 6 41 23 16 24 7 2 2 2 3 1 9 100 4 2 3 1 0 2 6 11 6 2 2 1 0 1 1 5 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 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 1 1 0 0 1 1 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 2 2 1 0 2 2 3 1 1 3 3 0 2 5 8 2 23 100 22 16 3 0 1 2 2 1 2 2 1 1 2 3 2 2 6 18 84 35 23 19 6 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 70 70 tt 1H J 14 75 | 69 69 m 2H | 47 47 d 2H J 40 | 33 33 dt 1H J 41 70 | 32 31 dhept 1H J 53 71 | 12 11 d 6H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CC[C@H](O)CN1C(=O)OCc1ccccc1 | ir: 6 4 4 5 3 2 3 9 1 2 2 3 7 5 2 1 2 2 2 4 4 2 2 1 1 1 1 1 2 2 3 3 2 2 1 1 1 2 2 4 12 7 1 1 1 2 2 2 1 1 1 1 1 1 1 3 3 2 2 1 1 1 3 1 2 6 2 2 4 4 2 3 3 2 2 2 2 2 1 1 2 2 3 3 2 4 4 12 10 21 7 5 2 2 3 2 2 3 3 2 2 2 2 2 3 2 1 2 2 2 2 1 1 1 2 2 3 5 3 3 3 3 6 3 4 4 2 2 2 2 4 4 2 6 9 6 9 2 2 2 2 4 4 3 2 3 4 2 1 3 4 100 20 0 1 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 2 2 3 2 2 3 2 2 4 6 13 4 18 17 8 8 4 2 6 9 13 42 18 7 5 2 2 2 2 2 2 2 2 2 2 3 2 1 2 1 1 1 1 2 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 5H | 51 51 s 2H | 41 40 pd 1H J 44 74 | 40 39 m 1H | 38 37 dd 1H J 27 119 | 36 35 dd 1H J 56 118 | 34 33 d 1H J 62 | 19 18 m 2H | 17 15 m 2H | 13 12 d 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC(C(=O)OCc1ccccc1)c1cc(OC)c(OC)cc1S(=O)(=O)N1CCOCC1 | ir: 4 10 10 9 22 21 20 7 11 20 20 9 13 37 2 7 6 5 10 4 5 3 3 5 1 5 3 4 3 8 4 6 3 3 2 2 3 8 21 100 17 16 9 6 3 4 3 2 2 4 5 2 2 3 4 10 3 1 3 5 4 4 9 16 7 12 10 16 33 38 26 14 19 13 7 11 3 0 92 9 7 5 1 4 64 7 30 29 11 10 21 4 9 18 66 4 6 6 10 11 4 3 4 3 5 5 2 2 3 5 3 5 14 7 3 2 3 3 8 8 6 10 8 7 4 5 4 3 5 7 3 8 5 2 10 10 12 4 10 8 4 18 11 47 28 16 6 3 65 2 2 2 4 4 4 11 3 3 2 2 2 2 2 5 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 3 2 2 2 5 7 4 4 3 3 20 7 5 5 24 16 26 100 37 10 4 12 5 10 5 3 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; 1HNMR: 74 73 m 6H | 73 72 d 1H J 7 | 58 57 m 1H | 52 52 s 1H | 52 51 m 2H | 51 50 m 1H | 40 40 m 1H | 39 38 d 6H J 26 | 37 36 dd 4H J 54 61 | 31 31 m 4H | 28 27 dtt 1H J 14 80 145 | 26 25 dtt 1H J 14 80 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncnc2c1ncn2Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1Cl | ir: 8 1 3 2 4 5 7 15 11 13 7 4 3 4 3 3 2 6 2 5 12 5 4 3 4 3 2 2 3 6 4 3 6 4 1 1 2 2 4 5 12 19 13 19 13 4 18 8 4 3 3 6 2 2 4 8 2 1 1 1 1 2 2 1 1 1 2 4 3 2 3 1 2 1 1 1 1 1 1 1 2 4 2 1 1 4 2 1 1 8 1 1 1 1 1 1 1 5 4 2 5 11 9 4 4 1 1 5 2 3 3 3 5 10 10 6 1 1 1 2 2 1 1 2 2 6 2 1 2 2 1 2 1 4 2 4 13 5 1 3 2 2 1 4 14 9 34 37 8 25 3 16 11 4 7 64 8 53 3 0 1 2 1 7 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 15 24 12 6 3 0 2 2 1 1 1 1 1 1 1 2 1 1 4 21 52 4 1 1 1 1 1 1 1 1 7 10 100 14 3 1 2 2 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 s 1H | 83 83 d 1H J 22 | 83 82 t 1H J 8 | 77 76 m 3H | 74 73 m 2H | 72 71 ddd 1H J 14 76 87 | 70 70 s 2H | 50 49 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cccc(-c2ccc3c(-c4cccnc4)csc3c2)c1 | ir: 1 1 0 3 3 1 0 3 1 1 1 4 3 9 1 1 3 4 1 1 1 2 1 1 1 1 3 5 4 2 1 2 4 9 11 4 1 7 0 1 1 1 3 2 1 6 23 48 20 3 6 8 1 1 5 9 3 10 2 2 1 3 5 29 12 7 4 26 5 3 3 1 1 0 1 2 6 8 4 5 12 17 5 2 2 1 1 10 6 2 2 2 1 2 2 1 2 1 2 1 1 1 6 2 1 0 1 1 2 4 2 1 1 2 3 2 2 4 3 3 10 2 3 4 5 3 11 6 3 3 4 4 4 15 18 41 16 4 3 2 5 5 2 3 4 8 13 9 20 6 2 1 2 1 1 1 0 1 1 2 1 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 2 1 1 1 1 1 1 1 1 2 1 4 4 7 9 15 33 100 64 11 6 1 3 4 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 d 1H J 19 | 86 86 dd 1H J 18 49 | 82 82 m 2H | 81 81 t 1H J 22 | 80 80 s 1H | 80 79 dd 1H J 20 77 | 78 78 dt 1H J 18 82 | 77 77 ddd 1H J 12 21 82 | 76 76 t 1H J 80 | 75 74 ddd 1H J 12 21 79 | 74 73 dd 1H J 48 83 | 27 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1CCC1=CNN(Cc2ccccc2)C1 | ir: 2 2 3 4 11 4 1 3 4 3 1 1 1 2 3 2 1 3 1 1 2 4 5 6 1 1 1 3 3 2 2 9 4 2 3 4 6 16 33 45 25 5 4 1 1 2 3 1 2 7 3 2 2 1 1 0 2 1 1 0 3 19 4 3 2 1 1 5 7 4 3 4 4 3 2 5 1 1 2 9 5 4 11 5 10 5 6 2 5 16 2 2 2 3 5 2 2 2 3 1 1 2 2 6 4 2 2 1 1 1 2 1 3 3 3 2 2 2 3 7 5 5 3 4 7 6 6 10 7 9 3 4 3 5 12 6 16 7 12 8 1 2 4 14 4 2 2 7 3 1 1 2 1 3 7 5 8 2 1 1 1 0 0 0 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 3 2 10 8 17 100 37 8 2 2 2 1 1 1 1 1 1 1 1 0 1 1 1 2 2 1 2 2 5 8 6 3 2 2 8 4 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 dd 2H J 22 44 | 77 77 ddd 2H J 9 21 80 | 73 72 qd 5H J 23 51 | 72 72 dd 2H J 44 80 | 62 61 dp 1H J 11 22 | 61 60 d 1H J 27 | 42 41 ddt 2H J 10 39 51 | 39 39 s 2H | 33 32 m 3H | 30 29 dt 1H J 59 116 | 24 22 m 8H | 21 20 m 2H | 19 18 m 3H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)C(=N[C@@H](C)c1ccccc1)C(C)(C)C | ir: 1 3 9 9 1 1 1 4 6 3 1 2 3 11 9 6 3 3 3 1 1 3 2 3 1 4 10 7 16 8 7 57 25 4 1 2 9 10 24 8 10 100 25 9 5 3 3 1 1 2 2 1 1 1 2 0 1 1 2 6 3 6 4 7 2 2 3 3 7 3 2 4 3 4 2 19 10 3 8 1 3 7 4 1 1 2 1 1 1 2 5 2 1 1 2 3 4 4 1 2 3 2 0 1 1 1 1 2 4 1 0 1 1 1 1 2 7 4 17 22 15 7 4 5 9 5 2 3 8 4 6 5 5 4 5 47 51 8 1 3 2 3 6 24 21 69 38 15 5 2 1 4 7 1 5 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 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 2 2 2 1 1 1 0 1 1 2 1 2 2 4 9 15 13 8 61 7 9 3 1 2 3 2 1 1 2 0 1 1 1 1 1 1 4 16 17 12 13 18 14 28 17 21 6 5 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 74 73 m 5H | 73 72 ddt 1H J 27 64 77 | 64 63 q 1H J 46 | 52 51 m 1H | 29 28 d 3H J 44 | 15 14 d 3H J 75 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC12C=CC(CC1)C2(C)C | ir: 2 2 1 14 0 2 7 6 1 1 5 3 1 1 1 1 3 6 1 1 2 2 6 14 27 12 6 4 11 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 4 1 0 1 2 1 1 3 4 2 1 8 7 9 3 1 1 2 1 12 19 23 4 1 1 2 4 5 2 1 1 1 5 4 1 1 2 3 2 4 4 3 2 4 8 1 3 2 1 1 3 3 2 1 1 2 17 21 4 2 1 1 2 13 15 5 10 17 10 7 3 2 2 2 3 1 1 5 15 2 2 1 4 4 11 5 7 19 30 9 6 3 1 1 1 1 2 2 1 3 15 10 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 2 4 4 7 2 5 3 2 3 13 16 37 60 26 100 28 4 1 2 4 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 59 58 m 2H | 31 30 ddtq 1H J 15 33 49 65 | 17 16 m 2H | 15 14 m 2H | 10 10 d 3H J 10 | 10 9 d 3H J 15 | 9 9 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1 | ir: 2 2 2 2 1 2 2 3 2 2 2 2 1 3 8 10 4 4 2 10 1 5 25 100 25 10 3 3 3 3 3 1 1 2 3 3 3 3 3 3 2 2 2 2 2 2 2 2 5 5 5 9 8 16 5 3 6 8 21 23 20 6 6 3 3 3 2 1 2 3 3 2 2 2 2 2 3 14 15 2 2 2 2 1 1 2 1 1 4 3 9 4 3 2 2 1 2 1 1 2 2 8 2 2 2 2 1 2 2 3 2 3 6 2 1 3 5 5 9 8 3 2 2 4 6 3 4 4 1 3 3 2 1 2 3 4 2 2 3 2 4 5 10 66 8 14 3 10 3 5 4 8 4 20 6 0 28 51 1 6 2 0 2 4 2 0 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 3 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 2 6 3 6 37 10 2 2 2 2 2 1 1 4 68 13 3 2 3 3 3 2 2 2 5 4 5 24 20 28 29 38 5 8 5 2 2 2 2 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 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; 1HNMR: 80 80 m 3H | 70 70 m 3H | 47 46 s 2H | 38 38 s 3H | 30 29 s 2H | 13 12 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(C(=O)C(=C(N)C(F)(F)F)c2ccc(F)cc2)cc1 | ir: 2 1 1 2 1 1 2 5 2 6 9 8 7 3 8 15 28 21 10 25 3 16 4 9 10 7 2 4 2 2 1 2 2 1 2 2 1 1 5 4 2 1 2 1 4 1 2 10 11 6 6 2 3 6 4 26 19 10 3 3 3 1 1 2 0 1 1 2 8 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 4 10 3 7 35 9 8 2 1 1 1 4 3 8 6 3 0 1 1 1 1 1 1 0 0 1 2 1 2 3 4 7 2 2 2 1 2 13 6 3 100 6 2 1 1 1 1 1 0 1 1 0 0 1 1 1 2 3 1 1 3 75 5 7 7 9 9 4 1 5 5 28 82 26 7 4 4 4 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 2 2 8 8 18 27 11 7 3 2 2 2 2 2 1 2 1 1 1 0 1 0 1 1 16 10 1 1 1 1 0 0 1 1 1 5 29 24 38 8 2 2 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 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; 1HNMR: 79 78 m 2H | 75 74 m 2H | 74 74 m 2H | 72 71 m 2H | 70 70 q 2H J 21 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(Cc1cc(NC(=O)OC(C)(C)C)ccc1Br)C(=O)OC(C)(C)C | ir: 2 5 17 7 8 11 7 9 14 15 35 31 22 6 7 5 8 4 4 2 2 4 7 6 7 5 5 8 17 8 20 29 28 12 16 8 7 14 10 6 4 3 5 2 3 2 2 2 2 2 2 6 15 23 29 8 5 4 2 4 3 3 8 4 4 2 7 15 14 7 3 2 3 1 2 2 2 2 3 5 3 2 2 2 2 3 4 3 3 2 3 3 14 28 8 6 3 7 7 6 3 3 5 5 5 30 11 4 5 5 2 2 5 3 2 3 4 4 12 17 10 15 21 28 26 11 11 10 13 36 20 27 4 15 9 6 2 3 2 2 3 6 4 6 30 36 6 7 27 70 48 11 15 7 21 11 5 3 4 1 2 10 36 34 4 0 2 4 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 2 1 2 1 1 2 1 1 2 3 2 2 3 3 6 3 5 4 3 2 4 4 3 2 4 6 7 18 25 19 17 32 25 15 6 5 4 3 3 3 2 2 3 1 2 1 3 3 2 2 2 3 3 3 11 41 100 9 2 2 3 2 1 2 2 2 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 m 1H | 74 74 m 2H | 71 71 s 1H | 46 45 d 2H J 7 | 30 30 s 3H | 15 14 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1cccc(Oc2ccccc2)c1 | ir: 2 4 4 1 1 1 2 3 1 2 2 1 1 0 0 0 0 0 0 1 1 1 0 1 1 0 0 1 2 1 6 8 3 1 1 0 3 3 1 2 8 25 12 3 4 2 3 6 12 3 1 0 1 1 0 1 1 0 0 0 1 0 1 1 1 1 1 5 19 3 2 1 2 2 1 1 1 4 7 1 2 1 1 0 0 0 0 0 2 9 3 2 4 1 0 1 1 2 3 3 2 3 4 2 0 0 0 0 0 0 1 2 1 2 3 1 1 1 3 4 3 2 1 1 1 1 2 3 3 3 2 2 1 1 5 7 1 1 1 2 6 5 13 8 76 17 4 3 1 0 2 7 4 2 1 11 4 0 0 1 5 8 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 2 1 2 2 1 1 2 1 9 6 12 31 100 24 7 9 4 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 73 73 t 1H J 79 | 71 71 dddd 2H J 14 26 52 88 | 70 70 m 2H | 70 69 ddd 1H J 13 22 80 | 69 68 tt 1H J 9 21 | 42 41 q 2H J 66 | 36 36 t 2H J 9 | 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. |
COC(=O)C=Cc1ccccn1 | ir: 2 5 58 13 8 5 3 4 5 4 4 5 5 9 5 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 4 5 5 9 6 4 5 6 9 34 5 4 4 4 4 4 4 4 4 4 4 5 5 8 34 5 4 4 4 5 4 4 4 5 15 4 4 43 4 7 8 4 5 5 4 5 5 5 13 5 7 6 6 17 5 5 4 4 5 5 5 5 8 5 4 4 5 4 4 4 5 5 3 4 5 5 3 4 7 5 0 50 7 6 7 5 4 5 6 5 4 5 5 5 10 12 8 6 5 6 6 8 13 48 11 5 11 8 5 4 4 4 5 5 8 32 12 6 10 32 10 5 5 9 10 7 100 11 5 3 4 5 4 4 4 5 9 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 19 16 8 18 13 18 55 26 16 11 7 5 4 4 4 5 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 86 85 dd 1H J 17 43 | 77 76 ddd 1H J 16 68 76 | 75 74 m 2H | 71 71 ddd 1H J 14 43 69 | 65 65 d 1H J 163 | 38 37 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)NCCc1ccc(CN2CCCC2)cc1 | ir: 10 16 12 3 2 2 1 3 2 6 16 14 6 2 1 1 5 5 3 3 1 4 7 26 31 43 61 35 41 9 8 5 6 2 3 2 3 3 1 2 3 2 2 1 1 3 7 2 2 2 2 4 9 6 10 15 19 2 4 3 4 3 3 6 11 6 6 2 2 8 2 4 3 1 1 1 1 9 41 17 7 2 3 7 4 2 7 11 4 2 2 3 2 10 7 8 13 9 11 4 5 1 2 1 2 10 15 8 4 8 8 15 14 3 4 1 2 4 5 12 4 8 25 6 5 9 7 16 8 39 35 25 3 4 1 1 3 2 1 2 2 2 13 12 8 25 29 18 56 100 11 2 5 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 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 1 0 0 0 0 0 0 0 2 1 1 3 3 1 3 3 3 4 3 2 3 2 4 5 13 38 8 59 34 7 6 3 4 3 1 1 1 2 1 1 1 1 0 1 1 0 0 1 2 1 2 18 34 56 5 4 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 dt 2H J 9 84 | 71 70 dt 2H J 9 84 | 52 51 t 1H J 49 | 36 35 d 2H J 9 | 32 31 q 2H J 53 | 28 28 m 7H | 19 18 p 4H J 19 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccc(OC)cc1CNC(=O)OC(C)(C)C | ir: 3 5 3 3 2 6 8 3 6 4 8 6 7 7 11 6 3 4 5 5 21 10 16 28 26 43 29 26 98 65 25 28 19 14 14 10 24 16 21 6 12 3 5 7 4 1 1 2 1 1 3 3 15 13 23 11 8 5 1 3 2 6 3 2 3 4 8 27 6 1 6 3 3 1 1 1 1 0 1 0 0 1 1 0 1 1 3 2 1 1 1 2 4 6 4 2 8 4 4 5 12 37 21 2 3 2 1 1 2 4 8 2 2 1 0 1 3 7 9 16 8 13 9 20 20 17 6 8 11 10 11 10 9 5 8 25 4 4 2 4 3 4 14 26 93 54 7 6 10 98 84 62 41 9 44 5 2 2 1 1 1 1 1 2 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 1 1 2 1 4 2 1 1 2 1 1 1 1 2 5 3 5 66 4 7 21 14 6 3 1 1 1 2 2 1 2 3 4 1 2 1 3 5 10 9 7 13 8 100 30 67 41 30 28 5 5 2 4 3 4 3 1 1 1 1 1 1 1 2 2 0 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; 1HNMR: 69 68 dt 1H J 9 20 | 68 67 dd 1H J 21 85 | 66 66 d 1H J 85 | 60 59 m 1H | 59 58 q 1H J 49 | 46 46 dd 2H J 9 58 | 38 38 s 3H | 30 29 d 4H J 51 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OC(=O)C(Cc2cccc(C#N)c2)C(=O)O1 | ir: 5 3 4 3 6 5 12 14 3 6 2 6 4 9 5 7 1 2 3 4 2 2 1 2 2 3 2 2 5 2 2 1 3 5 8 32 1 1 1 3 5 2 2 2 1 1 2 3 12 7 1 1 1 3 1 1 1 1 2 2 2 3 4 3 5 2 1 2 5 6 2 1 2 1 4 2 2 1 3 2 1 2 1 1 1 1 1 1 13 5 1 1 2 3 3 1 2 2 3 8 7 4 9 11 12 3 1 2 2 2 2 2 5 3 5 18 3 4 16 10 6 5 1 3 4 2 23 42 3 10 6 2 2 4 3 4 2 1 3 4 16 10 29 11 43 11 5 9 3 0 1 2 10 3 13 2 2 0 1 9 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 7 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 3 3 1 2 1 2 5 4 2 2 3 2 5 4 9 4 5 100 18 3 3 1 2 1 1 1 2 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1; 1HNMR: 76 76 ddd 1H J 12 21 66 | 75 74 tt 1H J 9 20 | 74 74 m 1H | 73 73 ddd 1H J 11 21 72 | 38 38 t 1H J 77 | 34 33 dt 2H J 8 77 | 18 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCC(=O)c1ccccc1 | ir: 7 14 6 6 5 2 2 4 1 4 3 5 3 8 9 5 2 1 2 3 2 4 3 2 4 4 6 15 9 8 14 63 96 43 10 3 3 14 7 5 8 15 7 0 2 3 2 0 1 2 1 0 1 3 4 1 3 3 1 0 1 3 3 1 2 3 2 1 6 3 1 1 2 4 5 1 2 3 3 4 1 1 1 0 1 1 0 0 1 1 0 1 1 2 1 1 5 3 4 5 4 1 1 1 1 1 2 2 3 2 1 1 2 1 1 1 2 3 3 6 17 11 4 6 8 15 25 30 15 16 16 3 7 4 13 1 1 3 3 7 11 100 29 5 17 30 41 15 12 24 6 6 2 1 1 2 1 1 1 3 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 3 2 2 2 1 2 3 5 5 23 6 35 25 14 5 3 2 4 2 1 1 1 2 1 3 3 2 1 1 1 1 1 1 2 4 7 25 52 40 4 4 5 4 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 80 79 m 2H | 76 75 m 1H | 75 75 m 2H | 64 64 t 1H J 59 | 48 47 d 2H J 59 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(-c2ccc(O)cc2)nc2c1c(/C=C/c1ccccc1)nn2C1CCCCO1 | ir: 2 2 3 1 1 3 5 2 3 4 4 4 5 15 5 15 10 24 32 38 35 8 6 10 4 5 3 2 3 4 4 2 4 5 4 3 2 4 5 6 18 10 3 2 2 2 2 1 2 3 2 4 9 5 5 26 3 5 2 1 2 3 3 1 1 2 5 5 3 8 1 5 7 6 6 18 25 21 29 17 26 12 10 9 23 7 4 5 8 9 1 2 4 2 1 2 1 2 1 1 2 1 1 1 1 2 2 1 2 2 2 5 3 3 1 2 2 5 4 5 5 7 3 9 4 11 5 2 3 2 5 1 3 7 4 3 4 11 2 5 2 2 10 47 8 3 3 4 23 8 39 6 6 4 2 3 3 2 2 15 4 0 1 3 9 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 1 1 1 2 2 3 2 11 9 20 37 24 12 6 3 4 2 3 44 100 65 31 2 1 2 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 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 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: 82 82 s 1H | 78 78 m 2H | 77 76 ddd 2H J 8 28 63 | 75 74 m 3H | 74 73 m 2H | 73 72 m 1H | 69 69 m 2H | 60 60 t 1H J 28 | 39 38 ddd 1H J 33 49 104 | 38 37 ddd 1H J 32 49 104 | 25 24 dddd 1H J 29 55 82 145 | 22 21 dddd 1H J 29 55 82 145 | 20 19 dddt 1H J 52 66 82 104 | 18 17 m 1H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC1CCc2sc3ncnc(Cl)c3c2C1 | ir: 3 2 6 5 3 6 3 6 3 5 4 5 2 4 3 2 3 12 8 4 3 6 2 2 1 3 6 2 2 2 4 2 2 2 2 2 3 6 8 80 12 9 17 4 2 4 4 5 2 4 3 3 16 4 3 4 3 4 2 1 2 2 2 2 3 3 2 2 3 3 2 1 3 4 7 4 5 2 2 2 2 2 2 1 2 2 2 2 2 3 8 3 5 30 5 4 5 3 5 4 4 4 3 3 3 2 1 3 5 8 16 9 3 26 3 6 9 5 3 3 5 7 6 9 6 3 5 3 5 3 2 2 17 9 9 8 5 5 2 4 5 2 5 18 49 19 5 9 23 5 35 1 2 0 6 100 4 5 2 0 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 3 3 5 4 3 14 14 3 2 2 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 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; 1HNMR: 89 88 s 1H | 42 41 q 2H J 65 | 30 29 m 2H | 28 27 ddd 1H J 54 81 145 | 27 26 dd 1H J 68 154 | 26 26 dd 1H J 75 165 | 24 23 dd 1H J 76 164 | 23 22 m 1H | 20 19 dddd 1H J 55 64 81 134 | 18 17 dddd 1H J 55 64 80 132 | 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. |
COCOC1CC[C@]2(C)C3=C(OC(=O)C2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C=O)[C@@]1(C)CC3 | ir: 2 4 2 3 2 2 2 3 4 4 3 7 2 2 2 2 3 3 2 1 2 2 2 3 6 2 4 4 3 2 3 2 1 2 2 4 7 2 5 3 8 4 2 1 2 2 2 1 2 2 3 3 7 2 3 3 2 2 4 2 5 6 5 4 2 4 8 8 9 6 4 8 8 11 7 6 9 10 12 1 3 3 2 2 2 1 1 2 2 1 2 4 2 2 2 3 4 3 4 3 6 4 5 10 7 9 11 5 7 7 5 12 6 14 23 5 11 7 8 18 6 4 6 6 2 7 4 4 2 4 4 3 5 4 4 3 2 2 3 5 2 3 4 4 3 100 0 10 8 24 3 4 2 3 2 36 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 4 2 3 4 8 6 5 5 5 4 4 9 11 2 21 8 5 3 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 97 96 ddq 1H J 9 18 67 | 46 46 d 1H J 31 | 45 45 d 1H J 29 | 40 40 tt 1H J 46 57 | 34 33 s 2H | 29 28 tq 1H J 15 79 | 25 24 hept 1H J 70 | 24 22 m 2H | 22 21 dddd 1H J 10 53 79 144 | 21 21 dddd 1H J 12 21 41 61 | 21 20 m 2H | 19 12 m 18H | 12 11 d 3H J 14 | 11 10 m 4H | 10 9 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cc(NCc2cnc3[nH]c(C(F)(F)F)cc3c2)ncn1 | ir: 8 8 12 4 5 4 5 5 4 4 6 49 0 5 4 3 2 5 4 9 7 14 4 4 3 3 6 25 5 4 5 4 3 4 4 4 10 18 41 23 32 8 10 3 4 4 4 3 4 4 4 12 4 4 3 2 3 4 3 2 3 4 6 4 4 9 7 8 6 4 3 3 5 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 5 11 10 6 4 4 6 5 7 29 98 9 18 4 2 3 4 4 7 4 8 4 2 5 15 10 16 6 6 5 4 9 8 7 5 9 17 5 9 5 25 6 22 4 4 3 3 3 3 6 8 37 5 6 8 36 22 8 6 8 8 4 3 3 3 4 6 8 100 2 3 7 16 21 8 5 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 2 3 5 4 4 6 6 4 10 15 10 7 5 5 4 4 4 5 4 3 3 4 4 3 3 3 4 5 5 10 14 13 88 20 23 9 10 7 6 3 3 3 3 3 4 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3; 1HNMR: 86 85 d 1H J 14 | 84 84 dt 1H J 9 18 | 81 81 tt 1H J 9 17 | 71 70 dq 1H J 9 19 | 70 69 d 1H J 14 | 67 67 t 1H J 62 | 48 48 dt 2H J 8 62 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(c2cccc(Cl)c2)n2ncc3c(=O)[nH]c(=S)n(c32)C1 | ir: 0 1 1 1 3 1 1 1 1 1 2 10 5 4 2 2 1 1 3 1 0 1 1 1 1 1 3 11 0 3 3 1 1 2 3 10 1 1 1 1 2 1 1 1 1 1 10 0 26 3 2 1 2 5 25 100 9 0 2 2 1 1 2 1 2 3 3 3 6 1 9 4 3 2 1 1 2 5 3 15 2 2 1 1 1 1 3 2 1 3 1 1 1 2 1 1 2 4 8 1 1 1 1 1 0 1 4 33 3 1 2 12 4 2 1 1 2 2 1 4 2 9 9 6 17 4 1 1 1 6 4 3 8 1 1 1 2 3 3 21 4 1 0 1 8 2 1 9 11 7 4 13 3 4 19 29 26 2 1 2 4 10 11 8 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 3 7 3 4 38 14 3 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 3 1 2 3 1 40 26 5 15 5 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 s 1H | 76 75 m 3H | 74 73 m 2H | 51 50 s 2H | 20 19 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON=C(C#N)c1ccccc1CBr | ir: 2 6 9 8 2 25 17 8 9 13 7 5 4 4 4 6 2 4 6 3 2 3 4 3 2 4 4 3 3 9 10 7 11 8 5 1 9 18 11 3 11 20 38 23 35 13 8 11 5 6 3 1 2 5 2 0 2 5 3 7 12 9 3 0 4 6 5 2 17 6 4 20 5 7 9 11 4 3 2 1 4 4 2 2 4 4 4 14 18 10 5 6 8 4 2 2 4 4 2 3 5 4 4 7 19 13 14 28 28 62 33 5 9 4 4 6 13 10 4 4 7 4 1 4 6 4 5 6 6 2 1 4 4 3 30 73 24 12 19 40 29 6 2 5 7 5 6 8 33 8 3 4 3 1 2 4 3 1 2 6 5 0 2 4 2 0 2 4 3 0 2 4 2 0 2 4 2 1 3 4 2 7 4 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 4 3 1 1 3 3 1 1 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 2 4 3 1 2 3 3 1 2 4 4 2 2 5 4 4 6 6 4 4 4 7 5 6 17 13 21 96 100 19 4 3 3 4 2 1 3 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 78 77 dd 1H J 16 71 | 75 75 ddt 1H J 9 18 74 | 75 74 td 1H J 19 72 | 74 73 td 1H J 16 74 | 48 47 d 2H J 7 | 41 41 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cnc(N2CCOCC2)s1 | ir: 3 3 4 2 4 5 4 4 3 8 4 5 7 5 9 10 5 23 35 27 33 100 66 70 38 6 10 4 2 5 2 3 2 1 3 7 3 2 3 3 2 1 1 3 2 2 3 6 3 1 1 3 1 0 6 7 3 2 2 2 1 1 2 3 5 8 5 2 2 1 12 4 21 32 9 16 43 29 13 5 6 7 9 6 10 5 14 10 4 2 4 3 2 3 1 1 1 3 3 5 4 8 3 3 2 3 5 7 9 11 11 7 6 17 10 10 8 3 1 4 7 5 24 12 8 3 3 2 2 3 4 4 2 2 2 2 1 2 1 1 2 1 2 9 11 24 37 18 6 4 4 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 6 1 3 4 1 2 1 1 2 5 12 5 3 4 2 1 1 1 1 1 2 4 52 69 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 s 1H | 39 38 m 4H | 36 35 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Cc1ccccc1)N1Cc2cc(Br)ccc2C1=O | ir: 3 3 4 3 1 1 2 2 1 1 1 0 2 4 2 1 1 1 2 1 2 1 1 1 1 2 12 30 5 1 5 6 9 4 1 1 1 2 4 15 79 20 3 1 3 2 1 0 1 1 3 2 2 4 2 10 2 0 0 2 1 5 12 1 1 3 8 3 8 7 1 1 4 1 1 2 2 1 11 10 4 1 3 1 1 1 1 3 2 16 4 1 1 2 3 7 3 4 4 1 3 6 4 1 0 1 0 0 1 2 3 19 6 2 2 5 12 11 9 3 2 4 4 3 1 14 6 9 8 30 15 5 4 2 2 19 1 15 3 2 2 2 15 69 9 36 5 1 2 0 1 24 4 5 44 2 1 0 0 0 17 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 0 0 0 0 0 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 2 1 1 0 1 1 2 5 2 3 2 4 3 6 11 28 24 100 26 18 7 2 3 1 2 1 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 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 89 | 75 75 dd 1H J 23 89 | 75 74 m 1H | 73 72 m 2H | 73 72 m 1H | 72 71 ddq 2H J 8 15 61 | 47 46 t 1H J 79 | 45 45 dd 1H J 8 135 | 45 44 m 1H | 37 36 s 2H | 33 32 ddt 1H J 9 79 131 | 30 30 ddt 1H J 8 78 131 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1nnc2c3c(c(NCCN4CCCC4)nn12)CCCC3 | ir: 0 3 6 4 2 10 10 3 3 22 10 5 3 9 19 8 24 1 4 4 3 7 27 5 6 7 6 23 39 10 10 5 6 6 3 2 4 2 3 3 6 3 3 2 3 2 1 4 2 2 3 1 1 2 2 2 1 5 8 4 2 3 3 4 6 5 3 1 3 2 2 1 1 2 4 2 2 2 7 15 3 2 2 6 2 4 1 16 2 4 7 2 1 4 3 3 2 5 2 1 2 1 1 3 3 5 3 6 6 8 5 11 20 8 6 8 3 2 30 5 6 8 7 5 9 7 2 2 2 1 5 15 2 1 1 1 2 2 1 1 1 5 52 100 12 1 3 5 1 1 5 2 2 7 70 17 4 3 1 17 4 2 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 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 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 3 3 2 3 2 4 2 2 2 5 20 3 2 1 1 1 2 1 1 1 1 0 2 2 1 1 1 1 2 1 2 2 2 2 5 6 6 5 7 50 22 7 5 6 8 1 2 1 0 0 1 1 0 0 1 1 1 2 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 93 93 s 1H | 69 69 t 1H J 43 | 35 34 td 2H J 42 49 | 32 31 dddd 2H J 14 27 51 64 | 28 27 m 6H | 26 25 m 2H | 19 18 p 4H J 20 | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(C2CC2)c(O[C@@H]2C[C@@H]3CC[C@H]2C3)cc1F | ir: 0 1 10 2 0 1 1 3 1 3 2 8 6 4 20 3 13 21 32 3 100 48 7 8 28 4 1 2 5 2 1 3 2 0 0 3 5 3 5 2 2 2 1 4 2 1 1 1 1 5 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 5 5 11 7 3 0 7 8 2 9 30 43 16 7 2 5 6 3 6 13 6 2 3 1 1 1 0 1 2 1 0 2 1 1 1 2 3 2 1 5 4 5 9 3 4 4 0 1 1 1 1 2 1 2 8 1 1 1 1 1 2 16 1 1 1 1 1 2 2 12 1 1 1 1 1 1 1 1 1 1 2 4 3 5 5 6 23 8 8 5 1 1 1 1 4 2 1 1 3 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 1 0 0 0 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 2 1 1 3 3 4 5 2 5 6 6 20 10 3 3 4 2 0 1 2 3 13 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 1H | 68 68 d 1H J 121 | 46 45 m 1H | 30 29 m 1H | 22 21 ddt 1H J 26 51 66 | 21 20 dp 1H J 28 42 | 20 19 ddd 1H J 24 33 132 | 18 17 m 3H | 16 15 m 3H | 14 13 dddd 1H J 24 40 59 124 | 11 10 m 2H | 8 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@]12C=C(F)C(=O)C(N)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | ir: 2 4 1 2 3 5 2 3 11 10 9 13 8 3 2 3 3 5 5 4 3 3 1 2 2 1 1 2 2 1 7 10 4 1 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 2 5 4 2 1 3 2 1 1 2 1 0 1 2 2 1 3 3 4 2 2 3 2 1 3 2 1 2 3 2 2 1 1 2 1 1 2 3 4 4 3 2 1 2 4 3 2 2 3 2 1 1 2 2 2 1 4 2 2 2 5 3 2 5 4 2 1 3 4 3 1 2 2 2 1 2 2 2 1 2 3 3 2 3 7 8 5 5 4 2 1 2 2 3 7 5 2 1 3 6 3 2 2 2 4 17 17 30 10 2 1 2 1 0 5 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 3 3 2 2 2 2 1 2 3 6 5 14 8 3 2 2 2 1 1 1 1 1 0 1 2 1 0 1 2 1 6 10 5 1 1 1 2 1 1 1 2 2 5 100 19 3 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 64 63 dd 1H J 17 89 | 63 63 s 2H | 62 62 ddq 1H J 11 20 77 | 61 61 tt 1H J 17 90 | 26 25 ddd 1H J 68 87 147 | 24 23 m 2H | 20 15 m 9H | 13 13 d 3H J 11 | 10 10 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CN(c2nn(C)c(=O)n(C)c2=O)CCN1 | ir: 2 3 5 4 4 7 5 12 3 2 6 4 4 3 2 1 2 3 4 5 89 73 4 3 3 2 1 6 2 1 1 1 1 2 7 2 2 3 4 7 25 4 1 2 2 3 3 4 8 10 31 47 59 30 8 10 6 6 5 8 3 10 3 7 5 7 9 2 2 3 2 8 4 4 5 11 3 2 9 4 1 2 2 2 1 2 2 4 1 2 2 2 9 11 3 2 1 2 3 4 2 4 3 4 14 7 14 40 28 27 32 28 56 22 17 12 10 13 12 4 7 4 2 6 5 11 16 2 4 29 31 8 6 16 6 10 14 33 84 5 6 11 45 10 4 2 2 1 0 1 1 1 1 10 19 1 1 1 1 10 54 1 1 1 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 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 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 2 4 2 1 1 3 3 3 1 1 4 4 4 4 4 6 2 2 2 1 1 2 2 2 1 1 1 1 1 2 2 1 1 4 11 11 16 49 100 14 8 3 2 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 37 36 m 3H | 36 36 s 2H | 35 35 dd 1H J 26 109 | 34 33 s 2H | 30 29 ddtd 2H J 31 53 66 111 | 28 28 ddt 1H J 34 51 128 | 22 21 dt 1H J 37 69 | 11 11 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(Oc1ccc2ccccc2c1)C(=O)Nc1nccs1 | ir: 1 1 1 1 1 3 1 1 4 11 14 9 8 2 3 2 3 2 1 1 1 1 1 2 5 4 1 1 1 2 6 2 2 2 2 2 2 2 9 12 13 37 38 7 4 2 4 1 14 14 100 31 14 6 16 7 4 2 2 3 9 1 3 1 1 2 2 4 5 4 2 2 5 3 6 4 4 4 7 8 5 11 3 2 1 1 1 1 3 7 1 2 5 5 2 2 4 23 3 2 2 2 2 4 43 4 3 4 0 4 5 8 4 3 2 2 2 3 3 3 2 3 1 2 1 5 6 3 1 2 2 7 34 11 8 17 2 3 2 1 1 3 2 0 0 4 10 23 37 13 16 74 15 12 9 7 8 4 6 3 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 3 3 2 1 6 6 3 15 36 31 48 47 4 4 3 2 1 2 1 1 0 1 1 2 1 1 2 4 2 2 2 7 8 14 32 12 4 1 2 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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: 78 78 d 1H J 87 | 77 77 dd 1H J 12 84 | 76 76 dt 1H J 19 79 | 75 74 m 3H | 72 71 m 2H | 70 70 dd 1H J 24 87 | 48 47 t 1H J 57 | 22 21 m 1H | 20 19 m 1H | 16 14 m 1H | 14 13 m 3H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(/C=C(\S)C(=O)O)ccc1OCc1ccccc1 | ir: 1 3 2 1 1 1 2 2 1 2 4 4 5 6 5 4 3 5 13 7 4 3 6 15 43 24 10 6 4 4 4 2 2 1 2 2 2 8 7 19 20 8 3 1 2 2 1 1 1 2 1 1 1 2 13 1 2 2 2 0 2 1 2 3 3 3 6 4 1 8 4 2 2 3 5 3 2 8 33 64 68 4 6 6 5 3 4 7 18 5 6 2 4 2 1 1 1 1 2 1 2 3 5 1 1 3 2 1 1 1 1 1 0 1 2 6 24 4 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 5 8 2 3 3 2 2 2 9 6 10 12 4 2 1 3 7 4 3 4 1 1 1 1 0 1 0 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 2 1 1 0 1 0 1 1 1 1 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 4 1 11 30 63 9 6 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 6 3 17 100 26 7 4 1 1 1 2 1 3 56 2 2 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 1H | 74 73 m 5H | 73 72 m 3H | 71 70 d 1H J 87 | 52 51 m 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=C(C)N(c2cccc(C)c2)C(N)=C(C(=O)OCC)C1c1ccc(C#N)cc1 | ir: 5 10 8 9 5 6 9 6 5 6 4 5 3 4 6 5 8 9 10 6 6 4 7 15 8 12 6 5 3 6 11 21 11 15 17 7 18 16 10 3 2 13 19 6 8 9 4 34 13 8 5 43 12 8 5 2 10 12 7 3 4 5 3 2 4 5 4 2 5 7 4 1 7 14 6 3 5 5 3 12 7 11 4 3 16 4 4 4 6 3 2 15 5 5 2 3 6 3 2 3 4 2 1 2 3 5 2 2 4 4 4 11 6 6 6 6 6 3 6 3 7 6 3 12 9 7 3 5 8 11 2 4 3 2 2 4 4 3 3 6 22 18 5 6 3 5 30 14 13 7 14 89 18 4 5 81 10 4 5 36 5 0 3 96 5 3 4 4 3 0 2 3 2 0 2 3 2 0 2 3 2 1 23 4 1 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 3 1 2 3 4 1 2 3 3 2 3 4 5 5 4 4 3 5 5 7 16 46 16 17 9 5 3 5 3 2 2 4 2 1 3 3 3 2 5 10 26 2 4 4 2 3 2 3 2 3 8 21 100 16 5 5 3 3 4 3 1 1 4 2 0 1 3 2 0 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 77 76 m 2H | 75 74 m 2H | 73 73 t 1H J 22 | 72 71 ddd 1H J 12 21 73 | 71 71 m 1H | 68 67 m 1H | 59 59 s 2H | 48 48 q 1H J 10 | 42 41 q 2H J 71 | 41 40 q 2H J 71 | 24 23 m 2H | 23 23 d 3H J 11 | 12 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC[C@@H](c2ccccc2)N1c1ccc2nc[nH]c2c1 | ir: 2 3 7 19 10 24 3 12 2 4 14 3 4 4 15 24 7 5 3 2 1 2 4 1 3 3 3 2 4 4 13 19 6 3 4 4 2 9 6 5 4 27 7 1 2 2 2 5 6 8 1 2 3 4 12 3 1 3 1 1 1 1 1 2 3 6 8 12 14 8 2 2 3 1 1 2 2 2 4 2 3 2 1 7 2 2 2 5 4 7 11 4 3 6 5 3 3 11 4 5 3 2 1 2 5 6 7 27 6 3 4 2 1 2 2 2 3 2 1 2 4 3 2 2 2 1 4 3 7 16 16 4 2 1 2 22 5 2 3 7 19 73 12 8 3 2 4 3 8 3 100 33 30 6 8 8 3 2 2 1 1 2 1 0 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 3 2 2 5 7 22 72 14 5 4 3 2 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 8 25 16 28 9 3 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 94 93 d 1H J 60 | 80 80 d 1H J 58 | 77 77 d 1H J 79 | 76 75 dd 1H J 22 81 | 75 74 d 1H J 22 | 74 72 m 5H | 53 52 dd 1H J 27 47 | 47 47 dd 1H J 27 106 | 43 43 dd 1H J 47 107 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)s1 | ir: 2 2 1 3 3 1 1 3 8 5 1 1 1 1 3 1 2 2 14 30 3 2 1 1 2 1 1 2 1 2 2 3 11 0 1 2 5 12 2 2 1 1 2 30 11 2 2 24 12 3 1 1 1 1 1 1 1 0 2 6 10 5 9 4 4 1 3 7 7 1 1 1 2 1 2 3 2 7 3 2 2 2 1 1 1 1 7 10 4 5 2 1 0 1 2 3 2 5 2 2 0 1 1 1 0 1 1 6 1 1 2 1 7 6 9 2 1 2 4 3 2 8 14 3 4 6 3 2 5 3 2 1 0 1 1 1 1 1 4 12 16 2 1 1 2 4 13 13 1 1 9 1 2 1 7 9 1 2 1 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 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 0 1 1 1 1 1 1 0 1 1 1 0 1 1 3 2 1 4 3 6 7 100 9 6 12 4 2 1 1 2 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 77 76 d 1H J 68 | 74 74 t 2H J 77 | 73 73 m 4H | 72 71 ddd 2H J 9 21 82 | 71 71 d 1H J 68 | 56 56 q 1H J 7 | 44 43 q 2H J 64 | 14 13 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2c(cc1Nc1ccc(I)cc1F)C(=O)NC2 | ir: 4 4 7 6 4 11 8 6 4 10 0 9 6 4 4 12 5 7 6 37 10 5 5 5 5 4 5 6 5 8 7 6 9 5 13 6 6 10 29 9 8 29 11 9 6 5 4 5 5 5 5 5 4 5 5 14 29 5 5 4 4 5 8 5 4 4 6 9 5 4 6 6 4 4 4 4 5 4 4 4 5 6 4 5 5 4 4 5 4 5 4 4 4 4 4 5 4 4 10 6 7 5 4 10 9 5 4 4 4 4 4 5 3 17 4 5 5 5 6 6 8 13 14 5 5 6 4 6 12 5 6 4 7 7 22 24 6 6 4 5 9 10 4 4 19 9 5 6 4 16 5 9 6 3 13 18 66 91 4 6 5 6 8 5 9 8 5 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 5 4 4 4 4 4 4 5 6 8 11 14 59 10 9 5 3 5 5 4 4 4 4 4 4 4 5 5 5 5 6 7 7 7 10 19 100 40 18 20 8 7 6 4 5 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 5 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 87 86 d 1H J 27 | 81 80 q 1H J 7 | 77 76 s 1H | 76 75 t 1H J 40 | 75 74 m 2H | 71 71 m 1H | 45 45 dd 2H J 9 40 | 39 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1CCN2c3c(cccc31)[C@H]1CNCC[C@H]12 | ir: 2 1 4 2 6 1 2 2 1 2 2 1 3 5 4 7 3 15 2 2 2 1 1 7 4 2 3 4 3 5 16 5 2 1 5 4 7 7 54 3 3 4 3 3 3 2 6 25 2 3 3 5 3 4 3 3 3 2 2 2 1 2 2 3 2 0 16 5 2 8 6 5 3 2 3 14 3 1 1 3 1 7 1 1 1 1 2 3 1 1 19 6 3 6 4 2 1 1 1 1 1 2 1 1 1 2 3 12 3 2 3 2 4 3 9 16 31 26 4 3 3 3 5 2 6 6 4 7 6 16 4 2 6 11 5 2 2 1 4 43 2 2 2 0 1 1 2 2 5 1 1 1 1 1 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 2 2 2 2 2 2 3 14 2 2 27 4 2 2 3 2 1 1 1 1 1 2 1 2 1 6 2 2 3 13 100 18 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 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: 74 73 m 2H | 73 73 dd 1H J 74 81 | 41 40 ddd 1H J 50 68 118 | 40 39 ddd 1H J 50 69 118 | 38 38 ddd 1H J 32 39 59 | 33 32 ddd 1H J 42 53 124 | 32 30 m 5H | 29 28 dddd 1H J 29 43 57 132 | 27 26 tt 1H J 43 53 | 21 20 dtd 1H J 29 59 126 | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)[C@@H]1CCCN1C(=O)C(Sc1nc2ccccc2s1)c1ccccc1 | ir: 4 5 3 2 6 2 1 5 0 10 14 15 10 16 23 16 25 25 20 47 34 32 8 10 8 2 4 5 4 5 7 7 11 5 2 7 6 9 9 12 7 16 11 19 6 3 3 1 1 1 5 1 1 3 4 6 2 2 1 1 1 2 2 5 1 2 2 3 12 10 1 2 5 9 12 4 8 39 26 12 25 8 21 14 15 11 5 5 4 6 5 5 5 1 1 1 2 3 2 3 2 2 1 1 2 5 4 3 1 4 7 6 3 4 1 4 4 8 5 4 3 2 3 2 2 4 2 44 2 2 2 3 11 7 2 11 6 8 3 4 2 2 60 20 64 20 3 36 29 2 1 1 18 1 1 1 1 0 1 8 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 1 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 2 2 3 6 4 9 11 10 14 100 28 30 2 3 2 2 1 0 1 4 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 ddd 2H J 14 58 71 | 77 76 td 1H J 14 73 | 76 75 td 1H J 13 75 | 75 75 m 2H | 74 73 m 3H | 54 53 d 1H J 8 | 43 42 ddt 1H J 18 35 57 | 37 36 m 1H | 36 35 m 1H | 23 22 m 1H | 21 20 m 2H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccccc1NCCCCO | ir: 6 6 4 8 21 16 11 26 3 11 7 5 4 5 6 19 11 14 8 6 5 8 4 7 10 13 4 2 2 3 3 3 3 11 13 3 3 3 8 11 29 54 13 10 8 2 4 3 3 3 2 3 3 2 3 5 3 3 3 2 4 4 4 4 2 3 3 3 6 6 7 5 6 3 3 9 5 3 3 2 3 2 3 7 10 4 7 6 46 63 28 7 9 11 14 8 7 6 4 3 3 3 9 8 2 2 3 2 3 2 3 4 18 11 13 5 4 5 7 13 7 7 15 13 8 5 6 4 3 3 3 4 2 3 9 9 9 19 3 2 2 3 4 2 3 10 55 35 15 9 7 35 8 4 15 9 3 2 3 24 17 3 2 3 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 0 64 5 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 3 3 3 2 4 3 3 3 4 5 3 3 2 3 6 6 8 6 11 8 19 10 11 6 3 3 8 20 35 8 3 3 3 3 3 3 3 3 4 4 7 15 20 51 100 29 13 10 11 6 5 3 3 3 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 76 dd 1H J 14 66 | 74 73 ddd 1H J 14 68 81 | 72 71 td 1H J 14 68 | 69 68 dd 1H J 14 79 | 57 56 t 1H J 39 | 36 35 q 2H J 55 | 33 33 td 2H J 39 49 | 29 29 t 1H J 59 | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc(OCCF)c1 | ir: 5 5 6 8 6 7 7 7 8 9 8 5 5 5 5 5 4 5 5 11 13 6 6 5 6 6 5 6 6 5 4 9 14 33 76 68 9 10 6 2 4 8 6 2 5 16 9 94 67 2 5 8 6 4 5 6 6 6 11 3 5 7 7 6 11 15 26 22 30 22 7 10 8 9 7 5 6 7 13 13 9 14 9 6 5 5 4 4 6 8 18 12 6 7 5 4 5 5 4 6 8 6 4 4 6 7 8 5 6 6 13 9 6 5 4 5 5 4 4 5 7 6 7 16 15 7 11 30 10 5 5 5 5 5 5 5 6 6 8 18 32 9 5 7 8 4 4 6 6 3 4 11 13 21 45 49 4 6 7 27 17 7 5 6 5 4 4 5 5 4 5 6 5 4 5 6 5 4 5 9 4 0 30 6 5 6 4 4 5 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 5 5 5 5 5 5 9 9 5 5 7 5 4 5 7 7 10 12 15 17 100 86 14 13 9 6 6 7 6 5 5 6 6 5 5 5 4 5 5 5 4 5 5 5 5 5 5 4 4 5 5 5 4 5 5 5 4 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 4 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5; 1HNMR: 76 75 ddd 1H J 13 22 66 | 75 74 m 1H | 74 73 t 1H J 21 | 71 71 ddd 1H J 11 20 70 | 48 48 t 1H J 35 | 47 47 t 1H J 35 | 43 43 t 1H J 35 | 43 42 t 1H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCC1(c2ccccc2)CC(O)=C(Cc2ccccc2)C(=O)O1 | ir: 6 4 4 4 13 9 4 6 14 9 6 8 5 4 2 3 4 1 2 2 3 1 1 2 2 2 1 2 2 3 2 4 5 2 2 4 9 4 5 4 3 13 8 2 2 2 2 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 3 2 2 5 4 4 7 2 2 1 3 1 3 7 3 4 5 1 1 1 2 2 1 2 2 3 8 5 5 8 29 19 11 6 3 3 4 2 2 2 1 1 2 2 2 0 2 2 1 1 2 3 5 6 7 3 4 3 2 2 1 1 2 2 2 2 2 4 1 1 2 4 12 4 4 11 18 13 6 2 5 10 3 4 2 1 1 1 2 2 3 1 5 46 17 4 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 4 2 2 2 2 2 2 4 7 7 11 12 14 1 3 4 2 6 20 100 68 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 73 73 m 2H | 73 72 m 3H | 73 72 m 5H | 71 70 tt 1H J 15 66 | 35 35 q 2H J 11 | 29 28 dt 1H J 11 178 | 27 26 dt 1H J 9 176 | 23 22 dt 1H J 89 148 | 20 19 dt 1H J 89 148 | 16 14 m 2H | 14 13 dtd 1H J 60 88 132 | 9 8 dd 6H J 63 118 | 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(=O)NCCC(N)=O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 | ir: 1 1 0 2 2 6 5 9 5 3 3 6 4 11 7 6 12 8 8 6 8 16 22 11 4 7 5 9 4 11 15 15 19 14 12 6 9 6 12 30 24 17 7 6 4 5 4 5 6 6 5 1 4 2 2 2 3 3 2 3 9 8 2 1 4 3 8 4 11 3 2 2 1 3 2 4 4 2 6 11 3 1 2 1 1 2 1 1 4 1 2 4 9 2 2 9 5 1 1 3 4 5 2 2 1 2 2 4 0 4 5 14 34 9 2 6 4 3 2 4 13 6 7 18 10 7 2 3 2 3 3 2 3 1 1 2 1 1 2 2 4 8 13 33 46 16 40 35 6 10 13 5 6 3 10 12 22 84 68 43 17 11 7 4 3 1 1 1 1 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 2 1 3 3 2 2 5 4 6 8 21 7 30 21 18 11 4 2 2 3 1 1 1 1 1 1 4 2 5 7 22 27 6 7 7 9 18 31 52 17 3 4 4 23 100 10 5 6 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 t 1H J 17 | 83 82 dt 1H J 17 141 | 80 79 t 1H J 50 | 78 77 m 2H | 73 73 m 1H | 72 71 dt 1H J 16 121 | 65 64 s 2H | 60 59 td 1H J 18 62 | 35 35 q 2H J 50 | 30 29 dddd 1H J 8 52 77 141 | 29 28 m 1H | 26 26 t 2H J 50 | 24 23 ddd 1H J 40 61 149 | 23 21 m 3H | 19 18 m 2H | 17 15 m 6H | 11 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC[C@H](NC1CCc2c(F)cc(F)cc2C1)C(=O)O | ir: 1 1 2 1 1 2 2 2 3 6 19 9 2 5 9 18 15 4 8 4 55 54 7 20 4 4 1 3 3 2 2 3 3 5 6 6 4 7 2 4 3 2 9 20 3 8 45 1 4 55 6 6 13 3 5 1 5 11 32 10 2 0 2 3 4 2 11 40 12 2 7 4 5 3 2 1 5 7 75 64 25 4 3 3 1 3 6 3 1 1 2 1 1 2 2 7 27 4 1 3 8 6 4 4 4 14 34 13 4 7 26 40 17 6 2 8 8 12 6 8 3 9 8 7 11 4 5 7 5 3 5 13 36 27 4 7 11 5 2 6 2 2 2 2 5 6 63 4 2 2 1 1 1 3 4 5 1 2 1 0 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 2 2 2 2 1 4 4 4 4 3 3 4 4 2 18 10 4 36 43 63 5 1 1 1 1 1 3 4 9 2 3 2 3 3 5 4 10 56 100 40 28 7 5 4 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; 1HNMR: 68 67 td 1H J 22 121 | 66 66 ddt 1H J 9 20 121 | 38 38 t 1H J 84 | 35 34 dt 1H J 61 84 | 33 32 dp 1H J 54 84 | 30 28 m 3H | 27 26 ddd 1H J 9 57 145 | 21 20 dddd 1H J 51 60 88 132 | 19 17 m 2H | 17 16 dq 1H J 61 136 | 15 14 dqt 1H J 61 73 134 | 14 12 m 1H | 10 9 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC(C)N1 | ir: 2 3 7 8 20 8 2 6 7 9 20 10 14 9 3 2 5 3 2 5 6 1 1 1 2 3 2 3 7 7 11 16 15 6 13 23 11 12 5 2 3 3 4 2 2 3 4 13 7 50 17 23 33 6 5 3 4 8 5 2 3 7 4 2 2 1 2 2 2 2 5 3 9 2 4 2 3 2 4 6 2 1 1 1 1 1 1 2 1 2 2 3 2 1 1 2 3 5 2 4 4 6 6 5 13 18 8 19 12 5 22 18 38 22 9 12 13 10 22 19 9 16 13 8 15 12 11 17 15 32 16 11 12 14 14 14 13 5 10 5 4 7 4 2 5 6 10 49 6 5 7 89 6 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 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 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 5 3 2 2 3 3 4 6 3 3 2 5 9 7 9 28 5 4 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 3 4 5 22 15 100 46 5 4 3 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 38 37 ddd 2H J 62 90 124 | 35 34 m 4H | 33 33 dd 2H J 33 115 | 32 31 dqt 2H J 33 54 75 | 26 25 p 1H J 62 | 21 20 m 3H | 19 18 ddt 2H J 61 89 125 | 15 14 s 7H | 11 11 d 6H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1 | ir: 7 9 5 12 9 12 10 14 11 7 8 4 12 6 17 5 4 7 14 5 11 15 7 8 1 3 18 4 3 11 8 16 3 3 9 17 17 6 9 6 5 6 2 8 3 6 2 16 22 11 2 2 2 1 2 1 1 4 2 2 3 2 1 2 6 4 2 7 12 6 5 12 12 1 4 3 2 5 3 2 11 2 5 4 1 1 0 1 2 0 0 0 0 0 5 2 2 2 1 1 1 1 0 0 1 2 0 1 2 4 16 1 2 12 11 9 9 20 5 8 2 4 3 1 2 4 7 6 12 7 2 5 1 3 2 1 2 1 1 3 6 24 39 44 3 3 4 4 11 11 14 7 22 100 21 33 58 20 27 6 6 45 4 5 12 3 2 0 1 1 1 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 2 2 3 5 2 5 3 4 5 12 20 70 21 10 6 2 2 2 2 1 1 1 1 1 10 3 1 0 4 68 15 2 1 2 2 7 1 1 2 2 3 17 99 14 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 t 1H J 17 | 90 90 d 2H J 16 | 77 76 t 1H J 69 | 76 76 m 2H | 74 74 ddd 1H J 52 68 77 | 74 73 ddd 1H J 13 22 66 | 72 71 ddd 1H J 12 77 103 | 70 70 s 2H | 69 69 dd 1H J 11 67 | 61 60 s 2H | 24 24 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)C(C)C2)c1ccncc1 | ir: 3 1 2 3 1 2 1 2 3 3 9 13 21 12 8 6 3 2 22 4 4 5 6 3 1 1 1 2 1 2 3 2 3 12 9 5 13 3 1 3 3 5 7 3 8 4 2 1 1 1 1 1 4 20 52 9 3 6 10 4 3 4 4 11 14 8 7 15 7 18 14 9 21 25 8 36 7 8 19 8 5 3 5 9 41 16 6 27 11 6 24 4 1 1 1 2 2 1 7 2 3 2 1 1 1 1 1 2 4 5 15 29 17 9 6 9 13 10 17 7 7 7 7 11 6 6 3 2 2 6 20 3 1 7 6 2 2 1 2 3 3 8 5 1 7 6 9 29 31 3 3 14 10 31 4 5 7 68 24 2 1 3 5 23 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 2 3 1 1 2 1 2 2 3 2 1 3 7 11 6 11 29 100 67 47 43 14 10 5 0 3 2 1 0 1 1 1 0 1 1 1 0 1 1 0 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 85 85 m 2H | 77 77 q 1H J 15 | 74 74 dd 1H J 9 22 | 73 72 m 2H | 72 72 m 2H | 42 41 d 1H J 141 | 39 38 d 1H J 141 | 30 29 m 1H | 27 26 m 2H | 24 23 d 3H J 14 | 22 21 d 3H J 13 | 11 10 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1c2ccccc2CSc2ccc(Br)cc21 | ir: 1 1 1 1 1 1 2 1 3 2 7 3 5 4 3 2 3 3 3 7 20 84 100 3 6 4 4 0 0 2 2 1 0 2 1 11 1 1 2 0 8 4 16 5 1 1 1 1 2 1 1 1 2 16 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 3 3 2 3 4 15 19 6 3 1 1 2 1 1 12 6 11 5 5 4 6 4 1 3 6 1 2 3 2 2 1 1 2 3 1 1 1 2 4 1 1 1 0 1 1 1 0 1 8 1 1 2 2 3 3 1 2 1 1 1 1 1 1 1 1 22 2 4 7 4 11 7 35 7 2 7 3 14 1 1 2 2 1 1 1 0 0 4 2 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 1 0 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 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 2 3 1 2 6 7 23 10 17 11 3 1 2 2 1 2 4 28 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 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 76 dd 1H J 7 21 | 75 74 dd 1H J 21 82 | 74 72 m 5H | 50 50 d 1H J 10 | 43 42 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(C(=O)OC)c1c(C)[nH]c(=O)[nH]c1=O | ir: 3 3 5 6 2 1 0 1 2 1 0 3 3 0 2 2 2 1 1 1 4 2 1 1 2 8 6 9 1 1 2 1 1 0 0 1 1 0 0 2 2 1 6 5 7 10 3 2 1 1 2 3 5 5 68 88 8 9 3 3 1 0 3 2 2 1 1 1 3 4 3 6 3 3 2 2 2 2 2 1 0 0 1 1 0 0 1 1 0 1 1 2 1 1 2 1 1 1 3 2 1 1 16 23 5 2 2 2 1 2 4 2 2 2 1 3 4 4 5 4 5 5 6 6 3 2 2 1 1 1 1 1 0 1 1 1 1 2 3 3 5 2 19 20 1 4 7 2 1 1 1 0 1 1 1 1 10 55 4 1 1 3 1 3 100 26 7 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 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 3 1 1 1 2 1 2 1 3 10 2 2 1 1 0 1 1 1 0 1 1 0 0 1 1 1 2 3 2 1 2 1 2 1 2 8 12 62 26 3 2 1 2 1 1 1 1 2 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 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; 1HNMR: 98 98 s 1H | 97 96 s 1H | 36 36 m 4H | 22 22 s 3H | 19 18 dq 1H J 71 132 | 17 15 m 2H | 15 14 dq 1H J 75 131 | 9 9 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(NC(=O)C(N)CS(=O)(=O)CC1CC1)C(O)c1nc2ccccc2o1 | ir: 3 2 3 8 10 13 7 8 11 8 4 4 5 4 2 6 7 4 3 9 6 6 10 5 5 15 19 10 12 15 7 11 10 6 11 7 20 10 13 13 13 36 66 10 12 12 9 13 3 2 6 8 3 5 5 4 4 4 11 41 60 16 3 6 2 2 3 5 7 20 16 8 8 10 17 16 7 3 11 4 2 3 20 16 5 11 28 20 4 4 7 6 4 4 7 10 9 21 8 23 22 5 12 11 32 29 7 4 4 2 4 3 1 5 7 10 9 8 8 6 10 7 13 13 25 9 4 8 3 8 7 6 18 50 24 57 7 6 6 4 1 5 2 52 2 16 30 21 7 6 9 3 2 3 3 1 1 3 2 1 4 3 2 0 2 3 2 0 1 3 1 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 2 0 2 3 1 1 2 3 2 1 2 2 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 2 3 7 8 2 5 6 5 8 10 15 16 41 9 14 21 21 31 100 32 20 10 9 4 1 4 3 5 9 27 13 4 5 3 9 4 76 39 22 17 10 8 5 1 2 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 2 3 2 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 78 77 m 1H | 76 75 dd 1H J 17 72 | 75 74 m 2H | 66 65 d 1H J 93 | 59 59 d 2H J 73 | 50 49 dd 1H J 48 64 | 43 43 d 1H J 48 | 42 41 m 2H | 35 34 dd 1H J 81 161 | 33 32 dd 1H J 81 161 | 30 29 d 2H J 88 | 20 18 m 2H | 16 15 dqd 1H J 55 68 135 | 10 9 td 3H J 15 68 | 7 6 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N(C)C)ccc21 | ir: 10 5 5 10 4 4 6 7 3 9 8 12 5 7 5 6 7 10 7 7 15 21 10 33 28 33 10 13 20 4 7 8 10 2 6 10 27 11 15 11 67 47 18 5 7 5 7 6 5 6 6 6 5 8 22 40 6 10 6 5 5 10 9 5 5 7 9 19 11 14 7 5 6 6 5 4 4 5 6 5 4 7 13 4 4 4 4 5 7 9 6 6 6 6 5 5 4 4 35 19 7 4 4 12 5 4 3 5 9 7 8 8 6 34 5 7 5 5 5 5 15 16 8 12 15 20 23 8 6 33 13 11 2 19 8 6 5 3 5 5 7 6 9 21 100 8 6 58 0 7 12 7 15 39 15 10 11 9 13 3 4 4 6 3 4 4 4 3 3 4 4 3 4 4 4 3 4 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 4 4 3 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 4 4 4 4 4 5 4 5 5 5 6 5 4 5 5 4 6 7 7 9 10 52 37 13 6 4 4 4 4 4 4 4 4 4 4 4 5 4 5 7 6 10 13 11 15 25 31 87 31 7 5 4 5 5 4 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 4 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 80 79 dd 2H J 15 22 | 79 78 m 2H | 78 77 m 2H | 75 74 d 1H J 88 | 67 66 s 1H | 42 41 q 2H J 56 | 40 40 d 2H J 55 | 29 29 s 5H | 15 14 t 3H J 56 | 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.