Output
stringlengths 5
127
| Input
stringlengths 850
1.64k
| Instruction
stringclasses 1
value |
|---|---|---|
C=C(CCC(C)(C)O)c1ccc(Cl)cc1 | ir: 1 1 2 3 6 2 1 1 1 1 1 1 1 1 3 1 1 1 0 1 1 1 1 0 0 0 0 0 1 1 1 0 0 1 1 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 1 0 1 1 3 13 17 3 2 4 1 1 1 1 3 1 1 1 1 3 1 0 4 7 4 1 1 1 3 6 13 7 2 1 1 1 1 0 1 1 1 3 2 1 2 3 10 9 2 2 1 1 1 1 0 1 12 7 2 1 1 1 1 1 1 1 1 6 3 2 1 1 4 1 1 1 1 1 1 3 2 1 1 0 1 2 1 0 0 0 1 0 0 1 1 1 3 9 2 1 0 3 3 2 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 0 0 0 0 0 0 1 1 1 1 0 0 2 1 0 0 1 1 2 2 8 11 6 13 33 5 3 2 3 3 12 100 21 2 2 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 s 4H | 52 52 dt 1H J 10 23 | 50 50 dt 1H J 11 24 | 27 26 tt 2H J 10 82 | 20 20 s 1H | 17 16 t 2H J 82 | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccnc1)c1cc(C(=O)N2CCCC2)ccc1OCc1ccccc1 | ir: 3 4 9 10 3 2 2 2 2 3 4 3 1 2 3 1 2 4 3 5 5 3 3 6 4 3 6 5 9 6 15 19 27 53 27 26 18 17 17 23 49 13 5 21 12 20 31 66 13 7 6 2 3 17 49 34 5 5 6 3 5 3 7 12 4 8 16 2 5 9 23 4 4 5 1 1 3 4 14 8 8 4 2 2 2 3 1 2 4 16 2 2 3 3 2 3 3 5 3 3 2 2 4 14 26 10 1 5 8 6 1 10 30 25 20 13 13 13 4 6 8 6 9 9 12 13 9 4 2 3 4 13 50 12 13 71 14 57 5 5 4 3 2 52 18 23 100 36 35 18 18 9 43 21 30 25 6 4 3 4 4 19 3 3 20 3 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 4 2 2 2 3 2 3 5 14 6 36 26 76 29 7 3 3 4 3 1 4 3 1 1 3 3 1 1 2 4 3 1 5 10 15 16 37 83 43 11 10 4 1 3 2 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 87 87 t 1H J 17 | 85 84 d 1H J 22 | 84 83 ddd 1H J 15 22 38 | 81 80 dt 1H J 19 77 | 78 78 dd 1H J 21 89 | 74 74 dq 2H J 10 72 | 74 73 m 5H | 71 71 d 1H J 89 | 51 50 d 2H J 9 | 36 35 m 4H | 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)c1cn(-c2ccc3c(c2)nnn3C)c(=O)n(Cc2cccc(Cl)c2C(F)(F)F)c1=O | ir: 0 7 5 3 1 1 3 2 1 6 2 4 3 4 2 1 2 1 6 6 1 1 6 4 1 2 2 7 2 3 1 0 1 1 1 1 1 2 4 7 10 2 2 1 4 7 11 2 2 2 2 0 13 70 13 5 3 9 4 1 2 1 1 2 1 4 9 7 7 2 2 1 3 2 2 3 1 6 2 1 2 2 2 8 2 1 1 1 1 2 4 4 1 1 1 1 2 4 25 10 2 2 2 3 8 8 2 3 1 3 5 9 13 3 2 2 3 3 2 1 2 2 17 12 21 7 3 3 6 2 1 4 1 2 9 4 2 1 5 16 7 8 2 1 3 39 2 2 4 1 3 5 94 11 100 19 11 1 7 3 1 1 6 1 2 20 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 3 9 3 8 24 18 12 6 12 3 3 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 91 91 s 1H | 84 84 d 1H J 22 | 79 78 d 1H J 82 | 77 77 dd 1H J 21 83 | 74 74 dd 1H J 13 73 | 74 73 t 1H J 73 | 73 72 dq 1H J 9 75 | 54 53 d 2H J 9 | 44 43 m 5H | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1nccc1Nc1c(OC)cccc1C(=O)O | ir: 0 1 2 2 1 1 1 5 10 13 6 5 4 5 5 3 13 15 8 9 33 70 100 29 5 2 2 4 7 8 9 10 8 21 15 14 19 11 8 2 6 92 47 15 5 10 7 3 6 4 3 5 2 3 6 7 3 2 4 1 1 1 1 1 2 1 3 1 2 2 2 3 2 2 3 4 7 8 60 10 5 6 5 5 4 10 13 15 12 4 3 2 2 2 0 9 13 3 1 3 7 3 1 1 2 1 0 1 2 12 1 3 3 3 2 7 4 16 49 5 2 3 3 2 2 2 4 7 5 5 6 14 3 11 13 2 3 2 3 8 6 1 1 4 5 42 16 5 8 5 5 50 7 3 2 0 10 5 1 3 5 3 37 8 5 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 2 3 1 1 1 1 2 2 1 2 2 2 3 2 6 10 4 3 12 28 24 17 4 5 3 1 2 50 75 7 2 1 2 1 2 3 4 3 3 3 4 8 86 49 17 9 4 3 2 1 1 1 1 2 2 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; 1HNMR: 83 82 s 1H | 77 77 dd 1H J 26 75 | 74 73 d 1H J 31 | 71 70 m 2H | 58 57 d 1H J 31 | 40 39 q 2H J 50 | 39 39 s 2H | 15 14 t 3H J 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCCCOc1ccc(Br)cc1 | ir: 1 1 1 1 4 2 2 2 2 3 6 9 3 1 1 1 1 1 0 1 1 1 0 1 1 1 4 6 4 3 2 3 6 3 6 1 1 2 2 3 2 4 2 1 1 4 1 1 4 3 8 32 35 100 88 17 10 6 4 4 1 0 1 2 1 2 4 11 13 35 2 1 2 1 1 1 1 1 1 1 1 47 4 2 1 3 2 3 1 1 1 1 1 1 2 11 2 2 3 3 3 4 9 6 9 8 5 3 1 3 4 6 3 8 9 13 4 18 16 5 3 6 7 4 4 5 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 2 1 1 6 12 40 17 4 9 5 14 8 5 2 1 1 1 1 1 16 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 4 3 6 4 4 2 2 3 5 3 1 5 33 23 27 70 69 78 12 11 2 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2H | 68 67 m 2H | 41 40 t 2H J 55 | 27 26 t 2H J 66 | 21 21 s 2H | 19 18 tt 2H J 55 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1(c2ccncn2)CC1 | ir: 2 6 5 4 2 1 1 2 6 5 3 2 2 1 1 1 3 4 1 1 2 1 3 5 3 1 1 2 8 6 6 38 30 6 13 11 7 16 4 2 1 2 5 6 3 3 24 6 2 2 2 3 1 2 2 1 1 1 1 1 1 3 3 2 2 1 1 1 8 7 1 1 3 5 25 6 2 1 1 1 2 2 3 2 2 1 1 2 3 2 1 1 1 1 1 1 2 1 1 2 2 1 4 7 2 1 2 2 3 2 2 20 100 1 3 3 33 3 4 3 3 2 2 4 1 1 2 3 4 3 4 4 1 2 3 9 13 3 2 1 2 3 3 0 3 51 23 12 15 19 43 3 5 6 2 2 11 25 59 11 6 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 2 2 2 2 1 1 1 1 1 1 1 2 1 2 3 11 3 3 5 5 7 6 4 5 3 2 2 1 1 2 2 3 2 1 1 1 3 2 2 1 1 2 6 9 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 t 1H J 16 | 87 86 dd 1H J 16 44 | 73 73 dd 1H J 16 43 | 64 64 s 1H | 22 22 m 2H | 20 19 m 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCc2sc3cc[nH]c3c2CC1 | ir: 10 9 11 11 6 4 13 11 8 10 11 6 4 9 10 7 9 5 4 6 4 3 3 3 6 8 3 3 4 3 3 3 2 3 3 2 3 5 12 7 75 35 5 4 3 3 3 2 2 3 3 2 3 3 3 5 5 3 5 5 3 3 3 5 3 5 3 3 6 4 3 2 13 7 3 5 3 7 3 3 18 0 4 4 2 4 7 4 2 2 4 5 5 3 5 3 2 3 3 3 3 3 5 3 2 4 6 3 4 3 6 10 8 7 11 8 7 7 5 7 5 13 26 7 11 11 6 6 7 5 5 6 4 8 9 19 17 8 12 6 4 4 5 24 7 4 3 15 12 0 100 96 5 3 13 12 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 4 4 5 5 6 4 3 3 4 4 8 19 8 4 5 6 8 13 13 4 3 3 2 2 2 2 3 3 3 2 2 2 2 3 3 3 7 10 9 21 30 40 8 5 6 5 3 4 4 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; 1HNMR: 74 73 dd 1H J 32 59 | 72 72 d 1H J 59 | 67 66 d 1H J 31 | 41 40 q 2H J 65 | 37 37 t 2H J 61 | 36 36 t 2H J 61 | 32 31 t 2H J 61 | 30 30 t 2H J 61 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 | ir: 46 16 9 7 7 11 19 23 1 6 11 11 2 5 24 5 5 5 6 5 8 12 10 5 3 44 12 9 5 12 6 9 14 23 21 10 11 9 13 8 4 26 8 14 15 9 7 0 11 19 11 7 10 21 18 17 6 10 7 23 6 11 5 0 14 63 19 14 9 13 11 5 6 10 18 4 27 6 6 3 9 8 6 13 10 36 10 70 10 14 26 4 7 5 5 5 6 12 4 6 7 13 13 14 17 20 1 3 5 3 1 4 9 5 2 5 8 19 10 7 9 16 28 21 8 4 1 4 6 2 2 4 5 2 2 5 9 7 4 5 6 3 8 5 5 1 4 22 100 7 5 18 4 11 3 4 3 2 3 8 4 1 9 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 2 33 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 3 3 2 2 4 3 2 3 5 4 2 5 4 3 2 3 4 4 4 10 3 20 54 30 13 6 2 4 5 3 1 3 5 3 1 3 4 2 2 3 4 2 2 3 4 2 1 6 26 20 3 5 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 4; 1HNMR: 92 91 s 1H | 82 82 s 1H | 76 76 m 2H | 74 74 td 1H J 13 70 | 74 73 d 1H J 21 | 73 73 d 1H J 86 | 72 71 m 2H | 42 42 m 2H | 40 39 dd 2H J 46 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCN(SC(Cl)(Cl)Cl)C(=O)c1ccccc1Cl | ir: 14 9 4 5 8 6 4 5 7 3 4 6 7 3 0 4 6 3 1 5 6 2 1 5 6 2 4 6 5 2 3 13 16 5 5 8 6 2 12 30 7 1 9 30 15 2 3 6 4 1 4 8 4 1 5 8 10 11 8 8 5 1 3 7 3 4 5 10 11 10 5 6 2 1 6 16 6 1 4 6 3 3 7 5 2 2 7 16 3 2 5 5 1 2 5 4 1 2 7 5 2 2 6 4 0 3 6 4 8 6 6 3 0 3 7 4 2 5 9 5 4 19 27 16 4 5 7 4 1 5 9 8 2 5 5 4 79 46 22 5 2 6 6 5 5 14 24 11 87 100 8 3 3 6 6 2 5 7 13 2 3 6 4 0 3 6 4 0 3 6 3 0 3 6 3 1 4 6 3 22 5 7 3 1 4 6 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 1 3 6 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 5 4 2 2 5 4 1 2 5 4 1 2 5 4 2 5 8 4 1 3 10 4 2 4 7 6 9 14 26 52 7 7 6 4 1 4 5 3 2 5 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 1 2 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 78 77 m 1H | 75 75 m 1H | 75 74 m 2H | 46 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1ccc2c(c1)N(C1CCN(c3ccc(OCC)cc3F)CC1)C(=O)C2 | ir: 1 2 8 9 3 5 1 1 2 5 2 2 1 3 3 2 2 4 5 1 1 3 2 5 9 6 12 8 4 20 5 2 2 3 12 4 1 1 1 1 1 1 1 1 1 1 1 1 5 4 12 9 10 6 19 23 9 5 3 1 4 3 4 15 12 7 16 33 13 15 11 14 7 20 8 6 5 7 4 7 2 1 2 2 3 3 3 2 5 7 7 18 12 16 5 5 11 9 9 5 2 3 29 18 0 13 3 5 6 4 4 6 8 10 13 7 3 4 6 5 8 6 5 10 2 6 15 11 4 4 3 1 1 1 1 1 3 4 2 2 1 2 3 6 17 15 6 6 12 80 63 19 6 9 45 3 1 0 0 1 1 3 29 2 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 2 3 2 1 2 4 4 7 7 6 5 3 5 6 2 18 14 13 49 100 22 24 8 7 5 2 1 1 1 2 1 0 1 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1H J 9 20 | 71 71 dt 1H J 9 84 | 71 70 ddt 1H J 9 20 84 | 69 68 dd 1H J 47 85 | 67 67 dd 1H J 22 86 | 66 65 dd 1H J 21 121 | 45 44 p 1H J 59 | 42 41 q 2H J 66 | 41 40 q 2H J 67 | 36 35 m 4H | 34 34 m 4H | 23 22 ddt 2H J 55 79 117 | 20 19 dddd 2H J 51 59 79 119 | 15 14 t 3H J 67 | 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. |
c1ccc(CSc2nccs2)cc1 | ir: 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 1 1 0 3 2 4 33 4 2 12 3 1 1 1 2 2 3 4 6 2 1 1 1 1 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 4 4 2 0 0 1 5 22 4 1 2 3 0 0 0 0 0 0 1 4 1 5 1 1 0 1 1 5 1 3 18 1 1 0 0 1 0 0 2 8 14 3 10 5 1 0 1 1 0 0 0 1 0 0 1 3 3 2 1 1 5 7 1 0 0 0 1 4 7 1 1 1 0 0 1 6 24 1 1 1 1 1 0 0 3 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 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 4 4 1 1 1 1 0 1 14 10 8 19 100 11 9 2 0 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 d 1H J 38 | 74 73 m 4H | 73 72 m 1H | 70 70 d 1H J 38 | 44 43 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1c2ccccc2C(=O)N(C)c2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc21 | ir: 3 5 6 6 7 6 3 3 2 3 2 5 7 4 4 10 7 5 18 4 1 15 11 14 9 9 12 19 9 7 13 7 11 26 10 18 29 28 9 13 27 61 51 40 14 5 4 3 2 0 1 1 4 5 7 2 2 1 3 2 1 1 1 2 2 0 1 3 5 5 7 4 1 1 2 6 2 0 1 2 3 2 2 2 1 2 1 1 1 2 4 3 3 1 7 5 4 6 4 4 4 6 12 8 3 1 3 12 3 2 1 2 1 1 1 2 5 7 10 13 13 8 3 6 8 6 9 15 4 1 5 5 3 6 9 7 5 3 4 43 19 8 71 11 99 100 11 12 89 9 2 9 54 5 2 2 6 3 1 1 5 2 3 0 1 1 0 0 1 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 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 1 0 0 1 1 1 1 1 1 3 4 2 3 2 2 3 5 4 4 10 20 37 92 29 12 2 2 3 1 1 2 1 0 1 2 1 0 1 1 1 2 2 3 6 3 6 32 19 25 54 12 3 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 84 83 t 1H J 59 | 79 79 d 1H J 22 | 78 77 dd 1H J 22 86 | 76 75 m 2H | 75 74 m 4H | 74 73 dd 1H J 8 86 | 72 71 m 2H | 51 50 m 1H | 47 46 d 2H J 59 | 37 36 d 6H J 46 | 31 31 dd 1H J 85 166 | 29 28 dd 1H J 84 167 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)OC(=O)[C@H](CSC)NC(=O)OC(C)(C)C | ir: 7 10 14 7 2 3 10 5 4 6 9 2 2 2 1 4 2 1 1 1 1 1 2 5 2 1 2 2 2 10 17 20 12 9 2 3 6 1 6 4 1 0 0 1 1 0 1 1 2 1 1 1 1 1 1 1 1 0 2 1 3 2 1 3 1 1 1 2 1 0 1 1 1 1 3 1 1 1 2 1 0 0 1 1 0 0 1 1 0 2 1 1 0 1 1 1 1 1 2 3 0 0 1 0 0 1 2 5 1 3 3 4 4 7 6 2 9 5 6 4 9 7 12 14 8 10 3 3 2 10 4 2 1 1 1 0 0 1 1 1 1 2 1 5 21 16 8 9 100 22 12 3 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 1 1 1 2 2 1 1 2 1 2 5 12 3 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 2 4 26 30 8 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 55 54 d 1H J 79 | 46 45 dt 1H J 55 81 | 43 42 q 2H J 65 | 31 31 dd 1H J 55 139 | 29 28 dd 1H J 55 137 | 21 21 s 3H | 14 14 s 8H | 13 13 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2oncc2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)C2)cc1 | ir: 1 1 2 3 1 3 1 1 1 2 1 1 1 1 8 3 3 15 11 8 1 1 1 2 1 1 1 1 1 1 1 1 1 3 4 1 1 2 1 1 2 1 6 27 39 11 3 1 2 2 2 1 2 9 16 15 6 4 1 1 1 4 1 1 1 2 4 3 4 8 6 5 3 2 1 1 1 4 1 5 1 1 1 1 4 2 18 2 1 2 8 3 1 2 4 2 2 3 8 25 16 2 3 2 2 3 2 1 1 9 11 4 70 4 2 2 3 2 1 2 2 2 3 4 5 7 24 4 2 2 3 3 5 2 4 1 1 1 1 1 1 1 1 14 20 3 2 0 100 23 4 4 8 4 1 3 2 3 3 16 21 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 4 1 2 1 2 3 1 2 3 11 5 9 65 18 5 2 1 3 3 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 77 77 m 2H | 76 76 dq 2H J 14 73 | 73 72 m 4H | 41 40 m 1H | 38 37 m 1H | 37 37 ddd 1H J 52 70 120 | 36 35 ddd 1H J 52 70 120 | 33 33 tt 1H J 36 46 | 24 23 d 3H J 9 | 23 22 ddt 1H J 47 70 128 | 21 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CCN(Cc2ccc3c(C#N)c(O[C@H]4CC[C@@H](C(F)(F)F)CC4)ccc3c2)CC1 | ir: 1 4 7 4 3 5 11 17 22 18 16 11 29 10 7 3 1 4 6 4 2 6 7 2 1 6 10 3 4 6 5 4 3 9 18 10 2 5 6 6 8 6 4 2 3 6 4 1 4 8 4 2 9 25 29 13 29 100 57 7 5 9 3 3 6 12 14 27 44 43 8 7 13 8 11 8 8 8 7 17 22 24 4 8 6 11 16 11 37 30 53 15 8 12 16 29 8 12 14 18 16 9 6 10 13 21 35 44 27 20 6 42 47 9 11 35 28 21 15 12 11 10 9 14 13 8 6 11 10 5 5 12 10 5 2 5 8 4 2 4 5 3 8 14 30 20 4 4 4 1 2 4 7 5 7 5 8 15 10 5 3 1 2 4 3 0 2 4 3 0 2 5 2 0 2 4 2 0 3 4 2 0 9 5 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 3 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 4 4 1 2 5 3 2 3 6 4 4 4 9 27 6 7 6 8 7 10 13 5 14 34 14 34 40 53 25 11 1 4 5 3 0 4 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4; 1HNMR: 80 79 m 2H | 76 76 m 1H | 74 73 ddt 1H J 9 20 76 | 70 70 d 1H J 85 | 46 46 tt 1H J 26 52 | 42 41 q 2H J 63 | 37 36 t 2H J 9 | 30 29 ddd 2H J 55 81 123 | 28 27 ddd 2H J 54 82 121 | 25 24 p 1H J 62 | 22 21 m 3H | 20 20 dddd 2H J 25 46 72 134 | 19 18 m 4H | 18 17 ddt 2H J 50 73 133 | 17 16 ddtq 2H J 25 49 97 146 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC | ir: 0 1 0 1 1 2 1 1 5 1 1 1 1 0 2 0 0 1 2 2 4 3 4 2 2 9 12 11 4 3 6 8 6 20 11 15 9 3 4 9 21 100 56 44 8 8 3 3 2 2 2 1 4 2 3 1 2 3 1 1 1 1 1 2 0 1 1 6 8 2 5 5 3 2 1 5 2 3 10 2 2 1 3 2 2 0 1 0 1 0 0 0 0 0 1 2 3 1 1 1 1 1 1 1 2 1 3 5 5 1 1 7 18 16 17 4 4 8 8 19 15 6 9 7 6 2 6 12 3 3 16 7 9 3 5 24 18 2 1 4 3 1 8 21 80 41 49 14 13 2 3 2 7 12 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 3 1 1 1 1 1 2 2 2 8 9 16 8 75 37 9 4 2 2 2 1 1 1 1 1 1 1 0 1 2 3 3 19 28 12 12 20 14 9 4 2 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 6H | 73 72 m 9H | 62 61 t 1H J 41 | 36 36 dd 1H J 42 117 | 34 33 dd 1H J 43 118 | 32 32 qd 2H J 41 64 | 32 31 dq 1H J 47 68 | 29 28 m 1H | 24 24 dd 3H J 16 47 | 23 22 m 1H | 22 21 dt 1H J 84 161 | 19 18 dtd 1H J 64 84 147 | 17 16 dtd 1H J 63 84 146 | 11 11 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)(C)OC(=O)N1CCC(N2CCc3cc(F)ccc32)CC1 | ir: 3 4 7 9 2 7 7 4 3 4 41 11 4 5 3 6 2 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 0 5 1 1 1 1 3 1 1 1 1 0 1 1 1 0 1 1 2 8 5 4 2 2 4 1 1 1 2 2 1 1 1 2 3 6 2 5 2 1 1 1 1 1 1 1 1 0 1 1 8 2 5 10 2 1 2 10 1 2 1 1 3 9 2 1 1 1 1 1 2 2 1 1 1 2 6 9 0 2 2 2 5 3 9 12 23 8 18 12 9 3 4 7 3 4 4 5 5 4 3 1 4 4 5 2 1 1 2 0 27 2 1 0 1 4 12 100 11 0 0 2 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 5 1 2 2 1 2 3 14 20 6 8 13 7 2 2 2 1 2 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: 69 68 ddd 1H J 25 86 102 | 68 67 m 2H | 41 40 p 1H J 56 | 38 37 m 4H | 34 33 ddd 2H J 53 80 123 | 30 29 td 2H J 9 43 | 22 21 ddt 2H J 54 81 119 | 19 18 ddt 2H J 55 80 119 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2cccc(CNC(=O)c3ccc(OC(F)(F)F)cc3)c2c(=O)n1C1CCC(=O)NC1=O | ir: 3 2 3 1 1 1 2 1 1 2 2 2 3 6 3 4 3 5 3 3 10 2 1 1 1 4 8 4 9 8 0 4 5 20 19 4 2 2 2 6 17 9 9 27 4 9 4 4 5 13 6 29 20 42 17 5 20 9 16 1 4 1 2 3 1 4 1 6 3 5 3 7 3 2 4 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 2 3 3 4 3 2 4 8 5 11 10 6 5 6 2 2 1 4 4 1 2 4 5 1 4 27 9 4 3 1 6 8 5 4 5 3 5 3 4 2 2 1 2 1 4 5 10 5 6 3 8 17 26 25 33 9 35 4 4 12 5 4 2 14 2 3 2 13 100 22 6 2 4 1 1 1 1 1 0 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 1 1 2 1 2 3 2 2 2 2 3 3 1 3 5 11 5 13 45 22 6 3 1 2 1 1 1 1 0 1 1 1 1 1 1 1 0 2 2 2 2 13 95 34 11 8 1 5 5 1 2 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 78 78 t 1H J 59 | 78 77 m 2H | 75 75 m 2H | 75 74 dtt 1H J 8 29 59 | 73 72 m 2H | 51 50 m 1H | 49 49 dd 2H J 9 59 | 28 27 m 3H | 26 25 m 2H | 21 20 ddt 1H J 59 81 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)CCN(CCN)Cc1ccccc1 | ir: 8 3 4 5 7 8 2 4 4 2 6 2 4 9 4 3 2 2 2 2 3 2 3 9 9 1 2 1 3 3 23 20 7 3 2 2 5 6 8 81 31 21 4 4 4 5 5 1 1 1 2 3 3 2 2 2 2 4 4 3 7 13 26 16 6 4 7 14 15 20 9 7 5 100 99 63 10 8 20 14 44 10 11 14 12 14 5 6 5 26 14 4 6 4 6 3 4 7 8 8 4 5 5 5 2 1 3 2 0 1 4 1 2 3 5 3 3 3 4 6 4 8 13 18 23 6 13 9 33 12 12 43 44 12 23 42 23 13 5 9 14 34 37 9 8 6 5 2 1 2 2 2 4 2 2 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 3 3 2 2 2 3 5 4 2 3 2 2 2 4 4 17 19 8 42 24 15 4 2 2 2 2 3 3 4 7 6 9 11 30 37 31 20 8 9 11 50 19 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 m 5H | 36 35 d 2H J 8 | 29 27 m 4H | 27 26 t 2H J 49 | 26 25 t 2H J 64 | 22 21 s 2H | 15 14 t 2H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NN=Cc1cc(F)c2ncccc2c1)[C@@H]1C[C@H]1c1ccccc1 | ir: 2 2 3 2 6 2 3 3 5 5 4 1 2 5 3 2 1 9 4 2 9 15 8 3 1 10 17 5 18 29 6 2 7 4 9 27 25 17 10 44 29 19 14 29 41 26 3 2 5 13 57 32 8 5 3 1 2 2 2 1 3 4 4 3 13 3 3 75 58 65 12 1 2 3 1 1 5 4 5 3 3 3 3 2 4 4 10 22 11 19 10 4 12 32 2 2 5 8 0 3 43 10 0 6 6 8 2 3 35 2 6 23 3 7 14 11 12 7 3 2 3 2 1 3 6 11 7 3 2 1 1 3 3 14 20 24 8 8 14 8 6 5 5 10 38 59 45 15 39 3 11 21 9 4 5 7 12 5 10 5 2 0 1 4 2 0 2 4 1 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 2 0 1 2 1 0 1 3 2 1 3 12 7 3 13 13 36 100 44 15 7 8 3 4 2 2 2 3 1 2 2 2 2 2 3 3 6 6 6 13 8 13 27 9 4 3 3 3 1 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 88 88 dd 1H J 17 39 | 82 82 s 1H | 81 81 dt 1H J 20 79 | 81 80 s 1H | 79 78 t 1H J 21 | 77 76 dd 1H J 22 121 | 76 75 dd 1H J 40 78 | 73 72 m 5H | 28 27 m 1H | 25 24 ddd 1H J 59 68 92 | 17 17 ddd 1H J 58 72 86 | 14 13 dt 1H J 66 88 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(C(F)(F)F)c(Br)c1 | ir: 2 1 1 4 2 1 1 1 1 1 1 1 1 1 1 3 2 2 1 2 3 84 100 11 2 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 3 6 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 3 4 1 1 4 3 1 1 0 1 5 2 1 2 3 15 8 0 0 1 1 3 9 2 1 0 1 1 12 0 1 1 1 0 1 1 0 0 2 4 1 2 1 1 1 1 1 1 1 9 1 1 0 0 1 1 0 0 1 0 1 1 1 1 1 4 15 5 1 0 1 1 1 1 1 2 2 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 4 6 6 2 1 1 1 1 1 1 1 13 63 9 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 82 d 1H J 21 | 79 79 dd 1H J 22 108 | 77 77 dq 1H J 25 107 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C(NCCCCCN)NC(=O)OCc1ccccc1 | ir: 2 2 3 9 3 5 7 4 17 3 1 6 7 26 2 2 2 1 1 1 3 1 6 20 18 4 2 3 3 3 13 25 31 19 10 7 4 2 8 23 9 6 4 12 9 11 19 14 8 4 5 3 2 2 1 3 5 3 6 40 6 10 8 9 4 5 18 6 4 14 51 41 20 15 11 2 3 4 5 2 28 8 19 4 2 2 2 2 3 3 2 2 2 4 3 2 3 4 3 8 3 2 2 1 2 2 2 3 5 5 2 4 2 2 5 2 2 2 0 18 8 10 7 7 3 3 13 6 2 3 3 3 6 18 90 21 9 7 2 4 3 2 5 6 4 8 13 7 7 86 4 4 2 69 26 11 3 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 2 3 2 1 2 1 2 2 2 4 6 2 7 36 10 7 2 2 2 4 2 3 20 85 25 8 22 13 39 21 8 14 4 4 2 100 10 13 35 4 3 2 2 2 1 1 2 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; 1HNMR: 86 86 s 1H | 74 73 d 4H J 41 | 73 73 ddd 1H J 37 49 83 | 57 57 t 1H J 36 | 52 51 d 3H J 89 | 34 33 td 2H J 35 53 | 27 27 tt 2H J 52 65 | 17 17 m 2H | 15 14 m 4H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnnc(-c2cccc(C(F)(F)F)c2)c1 | ir: 2 2 1 1 1 1 5 2 2 2 3 3 13 8 3 4 6 3 5 1 2 3 1 4 2 1 1 2 4 3 12 41 24 10 2 1 1 1 2 2 1 0 1 1 1 1 3 26 54 4 2 0 5 4 1 1 1 1 1 1 1 2 4 6 32 5 38 15 4 3 2 6 8 2 2 2 2 4 3 3 8 10 3 2 3 2 3 1 1 0 2 1 0 1 2 15 4 2 19 45 38 3 2 1 1 1 2 2 3 2 5 100 43 6 5 3 34 38 0 3 7 7 6 23 33 11 5 4 6 10 9 7 3 1 1 1 1 1 1 3 22 18 24 38 13 8 2 2 2 1 1 18 30 9 8 6 5 2 3 6 1 1 1 2 4 2 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 3 8 3 8 6 6 5 12 21 25 68 87 27 11 5 2 2 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 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: 88 88 dd 1H J 9 17 | 83 82 t 1H J 21 | 80 80 ddd 1H J 13 22 81 | 79 79 d 1H J 15 | 78 78 ddd 1H J 13 23 104 | 77 77 dd 1H J 82 105 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(NCc2ccc3c(c2)OCO3)nc(N)nc1-c1ccco1 | ir: 4 9 7 9 12 11 32 37 17 16 16 6 2 4 5 8 7 3 3 5 22 13 20 13 8 3 8 13 25 29 14 8 10 8 7 8 7 21 5 7 5 3 6 7 13 100 10 12 12 3 7 4 9 11 9 6 4 2 6 5 5 6 3 1 4 21 18 17 31 9 4 5 2 3 2 8 2 1 4 4 1 1 2 12 4 14 6 3 8 5 4 12 0 0 2 2 2 6 4 7 2 1 2 1 2 2 2 2 1 1 2 1 1 2 3 5 9 11 26 12 9 7 13 7 4 2 4 3 2 2 15 10 3 4 3 2 3 9 33 10 14 19 17 11 27 41 45 19 46 83 60 28 85 22 8 5 4 28 15 1 2 4 1 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 3 2 1 1 5 3 3 12 46 29 9 15 12 7 2 1 2 1 1 2 4 3 4 4 4 5 13 19 17 10 15 40 46 14 12 11 7 12 24 86 10 3 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 0 0 1 0 0; 1HNMR: 78 77 t 1H J 45 | 76 76 t 1H J 15 | 70 69 m 2H | 68 68 dt 1H J 8 17 | 68 67 d 1H J 90 | 67 67 dd 1H J 12 58 | 62 62 s 2H | 59 59 s 2H | 48 47 dt 2H J 9 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CN(c2ccc3c(c2)CCC(=O)N3C)C(=O)O1 | ir: 9 12 10 7 4 3 3 4 14 4 7 18 2 3 2 3 4 2 6 3 1 11 10 4 7 5 4 2 3 6 4 1 3 7 13 1 2 5 1 1 1 1 1 1 2 2 7 7 2 1 1 3 3 47 44 4 4 3 1 1 7 4 4 1 13 2 1 2 3 4 5 4 3 8 5 7 3 1 1 2 2 2 1 11 2 2 1 2 5 3 3 4 4 5 4 4 4 2 2 2 1 2 9 2 3 7 4 8 8 3 1 3 8 6 28 15 12 8 6 6 7 3 8 10 13 9 14 10 9 10 6 9 4 1 1 1 1 2 2 2 2 1 5 5 18 4 5 2 5 30 100 19 30 23 19 4 5 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 3 1 2 4 2 4 3 2 2 2 4 7 5 15 18 11 20 60 29 9 5 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 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 0 1 1; 1HNMR: 76 75 dt 1H J 9 20 | 73 73 dd 1H J 22 81 | 73 72 d 1H J 81 | 52 52 t 1H J 30 | 44 43 dd 1H J 31 123 | 41 40 dd 1H J 31 123 | 38 37 s 3H | 35 35 s 3H | 29 28 m 2H | 26 26 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2cc(-n3c4c(c5ccccc53)CN3CCC4CC3)ccc2n1 | ir: 2 1 2 6 4 3 0 1 2 1 0 2 1 1 1 1 1 1 3 12 7 1 0 1 1 1 1 1 1 1 2 1 4 3 1 2 7 3 1 4 14 10 40 11 2 5 10 11 4 3 4 3 4 30 5 6 11 14 7 1 2 5 1 1 2 4 4 2 4 22 6 13 7 3 2 1 1 1 1 3 2 6 39 5 6 2 1 2 6 3 1 2 7 8 14 1 2 2 3 8 5 5 4 5 11 8 12 6 4 1 1 2 3 6 13 3 2 2 2 1 2 3 3 6 4 2 2 2 3 7 8 1 1 1 1 8 8 2 5 5 4 1 1 2 7 14 8 4 4 2 1 35 44 27 7 13 5 9 2 1 1 1 0 1 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 2 5 1 1 1 1 2 3 2 2 2 3 3 11 17 9 22 100 72 16 5 0 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 80 m 2H | 79 78 m 2H | 78 77 dd 1H J 15 67 | 76 76 dd 1H J 14 62 | 73 73 dd 1H J 8 80 | 73 72 ddd 1H J 13 62 74 | 72 72 td 1H J 15 70 | 41 40 s 2H | 35 34 p 1H J 53 | 30 29 ddd 2H J 46 73 120 | 28 27 ddd 2H J 46 73 120 | 27 27 d 3H J 7 | 22 21 dddd 2H J 46 54 73 119 | 20 19 dddd 2H J 46 53 73 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N(Cc2ccc3ncnn3c2)c2ccccc2C12COc1cc3c(cc12)OCCO3 | ir: 1 2 3 3 3 3 3 1 2 1 2 3 2 2 2 4 0 1 3 3 1 1 1 0 1 1 1 0 0 2 1 0 1 2 9 7 3 11 4 8 13 11 20 21 3 3 2 1 2 3 1 1 3 3 2 2 1 2 1 9 13 6 4 2 21 10 18 17 16 6 9 19 8 5 11 11 3 2 1 1 1 1 3 3 2 4 2 1 1 1 6 3 3 1 3 1 1 1 1 2 0 6 2 7 18 6 7 2 2 2 8 11 13 16 8 6 4 7 2 2 5 15 9 11 14 7 4 7 2 3 0 1 1 1 0 1 2 9 7 2 7 2 2 1 1 9 15 1 4 5 13 4 3 2 3 1 1 0 1 3 1 0 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 1 1 1 0 1 2 4 8 2 12 1 2 3 2 2 2 6 30 29 26 100 31 21 6 0 3 3 3 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 0 0 0 0; 1HNMR: 93 93 q 1H J 13 | 84 84 s 1H | 76 76 d 1H J 93 | 76 75 dq 1H J 10 95 | 74 73 m 1H | 73 72 m 2H | 73 72 m 1H | 70 70 s 1H | 66 66 s 1H | 54 53 qt 2H J 11 117 | 51 50 d 1H J 115 | 48 48 d 1H J 113 | 43 43 m 2H | 43 42 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(N2CCC3(CCN(CCc4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O | ir: 13 8 9 9 10 8 2 2 3 2 2 3 2 4 9 7 6 4 2 3 2 4 2 2 4 5 2 10 2 3 7 12 26 24 6 5 5 6 4 3 6 12 47 71 22 1 6 2 4 1 1 2 2 4 5 27 9 2 4 4 5 5 6 16 9 2 6 4 16 20 13 5 5 8 3 2 3 4 4 4 27 28 31 7 7 7 13 8 12 7 8 3 4 6 4 3 5 6 4 12 12 9 12 7 9 4 4 3 1 7 9 8 17 10 12 14 18 100 68 16 8 23 5 9 12 3 10 9 13 5 4 6 7 2 3 5 4 10 12 3 10 43 8 8 3 3 7 18 18 15 7 0 1 6 4 3 90 1 3 5 9 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 2 3 3 9 7 8 8 4 4 4 5 8 3 27 10 8 47 16 5 2 3 3 1 2 3 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; 1HNMR: 77 77 d 1H J 88 | 69 69 dt 1H J 9 88 | 53 53 s 2H | 48 48 q 2H J 9 | 37 36 m 2H | 30 29 ddd 2H J 38 66 125 | 29 28 ddd 2H J 10 54 66 | 28 27 m 4H | 23 23 s 2H | 21 21 ddd 2H J 38 66 128 | 20 20 m 2H | 18 17 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(-c2ccccc2Cc2cc(O)nc(-c3ccccc3)n2)cc1 | ir: 3 3 2 5 14 11 7 4 3 3 3 3 2 5 4 5 5 4 4 4 3 3 3 2 2 3 5 4 3 3 6 5 3 3 3 3 33 6 3 3 5 4 5 4 3 3 3 2 3 2 3 2 3 4 3 10 3 3 3 2 2 2 3 3 4 3 6 4 4 5 5 4 9 6 5 4 3 3 3 3 3 2 7 5 3 3 3 3 3 4 4 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 2 2 2 2 3 2 2 2 2 2 2 3 3 4 3 3 2 3 2 2 2 2 3 3 3 4 2 3 3 4 4 3 3 5 3 9 10 20 13 6 4 3 3 2 2 4 3 3 2 3 8 5 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 2 3 3 2 2 3 3 3 3 4 4 6 36 10 4 4 2 3 4 2 0 9 100 14 6 2 1 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 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; 1HNMR: 84 83 dt 2H J 12 92 | 76 75 m 7H | 74 73 q 3H J 25 | 73 72 m 2H | 61 61 t 1H J 9 | 42 42 d 2H J 10 | 29 29 m 1H | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C[C@H](CN)C=C2c3cccc4c3c(cn4C)C[C@H]21 | ir: 2 3 2 2 2 2 1 2 5 1 2 4 3 2 2 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 2 6 2 1 2 2 5 2 2 3 2 2 2 3 5 4 15 35 6 8 2 4 22 9 6 9 5 2 5 2 2 1 7 6 4 6 4 6 3 3 5 5 24 22 13 16 5 4 11 6 3 4 11 6 3 2 6 2 2 3 9 2 2 2 2 2 2 2 2 3 13 3 4 4 3 2 2 2 2 2 4 4 5 2 2 2 3 3 2 3 3 7 6 3 3 6 4 5 5 6 9 3 6 18 35 10 7 5 2 3 4 3 3 3 2 2 2 2 2 2 2 1 2 2 5 2 2 2 2 3 2 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 2 3 2 2 3 2 3 4 4 6 8 9 6 14 4 3 2 2 2 2 2 3 5 8 25 23 5 2 2 3 5 1 100 73 0 4 3 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 3 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1; 1HNMR: 74 74 m 2H | 72 72 dd 1H J 68 77 | 70 69 t 1H J 9 | 60 59 ddt 1H J 9 18 66 | 38 38 s 3H | 37 37 m 1H | 31 29 m 3H | 28 27 m 2H | 26 25 ddd 1H J 9 55 112 | 25 24 ddqd 1H J 11 26 52 90 | 24 23 d 3H J 15 | 13 12 t 2H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(CCC(F)(F)F)ns1 | ir: 8 8 5 9 4 23 21 21 20 27 10 11 12 8 12 11 20 9 9 6 4 4 10 4 4 5 4 3 2 2 4 1 9 4 3 1 3 5 3 3 3 4 2 2 3 2 2 1 1 2 2 1 2 4 2 1 1 3 2 1 1 2 2 1 1 2 3 2 2 2 2 0 1 2 2 1 2 3 5 1 1 1 1 0 1 1 1 1 2 6 10 4 2 2 2 2 1 1 3 4 4 16 4 2 3 7 10 2 3 5 2 1 2 2 2 7 5 7 5 4 4 6 13 4 3 2 3 1 1 4 19 52 23 24 4 16 9 5 7 11 4 5 3 5 2 3 3 6 3 10 8 50 73 49 33 9 6 3 2 3 2 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 3 3 3 2 2 2 1 3 3 2 5 8 6 1 0 2 1 1 2 1 1 1 1 1 2 1 0 1 1 1 1 7 16 30 7 2 1 1 1 2 1 1 2 7 38 100 28 4 2 1 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 61 60 s 1H | 27 26 m 2H | 26 25 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2c([nH]1)C=Cc1ccccc1C2c1cn(C)c(=O)[nH]c1=O | ir: 3 3 5 7 22 14 13 11 10 3 3 4 10 13 3 3 2 4 6 4 2 2 1 1 2 1 2 2 1 2 3 2 1 1 8 3 4 10 1 8 8 28 6 5 36 14 9 4 4 3 6 7 19 45 15 6 8 4 5 3 3 3 6 4 1 4 2 1 3 4 6 8 7 4 3 9 2 2 5 5 24 14 2 3 9 6 3 7 14 8 3 2 9 5 3 2 3 2 2 1 8 2 4 5 2 3 2 2 2 4 8 9 2 2 2 3 15 7 8 7 4 5 5 8 6 4 2 5 7 22 7 5 5 5 2 3 16 5 15 5 20 13 6 3 3 4 12 18 6 37 9 3 11 8 24 6 8 12 1 1 1 14 3 0 1 2 1 1 2 4 18 1 2 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 2 5 1 2 1 2 3 2 3 8 9 8 7 8 11 12 4 53 100 38 7 2 5 3 4 5 5 11 15 33 8 2 2 2 2 2 1 1 2 4 1 31 10 10 3 10 11 6 6 1 1 1 1 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 99 98 s 1H | 81 81 dq 1H J 10 20 | 77 77 dd 1H J 7 119 | 76 75 m 1H | 74 74 m 2H | 73 72 m 2H | 55 54 dd 1H J 7 18 | 35 34 d 3H J 10 | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1cccc(Br)n1 | ir: 1 1 1 1 3 4 2 2 1 3 3 2 6 6 3 2 3 3 6 10 29 63 17 15 10 3 1 1 1 1 1 2 2 1 4 1 1 1 1 1 1 1 3 4 17 16 6 4 4 8 3 2 2 2 3 3 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 3 11 26 18 6 5 2 2 2 5 4 1 3 1 1 1 2 1 1 2 3 2 5 3 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 6 2 2 2 3 5 2 3 2 1 1 1 1 1 2 2 14 25 12 3 3 3 10 28 4 2 2 1 1 1 1 2 1 20 12 13 7 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 1 1 1 1 1 2 2 2 1 2 1 1 0 1 3 6 1 4 42 16 3 2 2 1 1 3 4 74 100 2 1 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 76 t 1H J 78 | 73 72 dd 2H J 12 76 | 37 36 d 2H J 6 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NCc1cc(F)ccc1F | ir: 1 6 3 1 1 4 0 1 1 0 0 1 1 1 0 2 1 1 1 1 1 0 1 1 13 2 0 1 1 1 1 1 2 5 4 3 2 6 26 8 4 3 17 19 25 36 8 6 3 2 1 0 3 12 40 12 19 13 7 7 10 9 6 4 2 5 18 24 7 5 2 2 2 2 5 8 2 5 2 1 2 1 1 1 1 4 1 1 1 1 1 1 1 1 1 6 6 2 2 1 1 1 2 6 2 1 20 11 8 2 3 6 8 21 12 10 54 23 7 4 5 4 4 11 6 2 1 3 5 4 10 11 21 21 3 1 3 1 1 2 2 2 16 7 2 1 1 5 3 12 3 2 2 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 3 3 3 4 6 3 4 81 11 1 3 3 1 3 2 1 2 0 1 2 1 2 2 5 8 14 24 100 36 19 23 4 1 2 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 70 m 3H | 40 39 ddd 2H J 8 36 71 | 31 30 m 2H | 12 11 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1 | ir: 3 2 4 2 2 2 4 3 5 3 3 4 4 4 6 5 5 5 19 6 2 3 5 3 1 2 1 2 2 5 6 6 2 3 6 14 11 13 33 19 5 6 5 4 2 4 2 6 2 4 3 3 3 6 7 39 6 8 6 1 2 3 7 3 1 1 2 1 3 3 5 5 2 2 1 1 2 2 1 1 4 2 2 2 26 5 7 5 3 4 4 7 5 11 29 18 15 26 4 4 4 1 0 1 4 8 3 4 6 6 3 3 4 2 1 2 3 5 4 2 4 4 3 2 2 3 4 3 2 2 1 1 1 2 1 2 15 10 4 3 1 1 1 2 2 2 2 4 3 9 20 6 7 19 11 3 23 4 2 2 2 1 1 8 2 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 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 2 1 3 2 2 4 3 1 3 7 10 41 100 37 7 10 3 3 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 2 2 5 12 42 7 3 1 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 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 0 0 0 1; 1HNMR: 87 87 s 1H | 87 86 dd 1H J 16 38 | 83 82 dt 1H J 20 75 | 74 74 dd 1H J 39 74 | 70 69 m 2H | 68 67 m 2H | 64 64 m 1H | 43 42 ddd 1H J 9 63 69 | 29 29 s 5H | 21 20 dt 1H J 65 132 | 19 18 dt 1H J 66 134 | 16 14 m 8H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NN=Cc1ccc(C(F)(F)F)cc1)c1ccc(O)cc1 | ir: 0 1 2 1 1 1 2 2 1 1 3 2 2 3 2 1 2 12 2 2 2 2 1 2 3 2 2 1 4 5 5 2 1 2 1 1 1 1 2 5 13 100 7 4 2 2 3 1 2 2 2 2 2 2 7 60 23 5 2 0 1 2 1 0 1 1 1 1 2 17 6 1 1 2 1 1 1 3 2 2 31 27 5 3 1 14 3 1 18 3 3 8 8 3 3 1 5 2 9 6 26 2 0 6 3 2 1 1 2 1 2 9 63 3 1 2 2 1 1 1 3 3 2 2 2 2 9 4 2 1 1 1 1 1 1 1 1 1 1 1 1 2 6 89 7 9 2 4 17 4 5 29 4 2 3 2 2 1 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 3 2 4 9 29 6 3 2 3 2 2 4 37 6 8 2 1 1 2 1 1 1 2 1 1 2 4 10 20 13 6 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1; 1HNMR: 83 82 s 1H | 80 80 m 2H | 79 79 s 1H | 78 78 m 2H | 78 77 dq 2H J 14 108 | 70 69 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(OC)c1-c1cccc2c1sc1ccccc12 | ir: 0 2 2 1 1 2 2 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 2 1 1 1 1 1 1 1 1 1 2 1 2 31 51 1 2 28 91 17 2 2 1 2 1 3 8 4 3 1 0 1 2 2 1 1 2 0 1 2 6 2 2 3 2 5 2 3 6 3 2 1 5 8 12 3 7 1 1 1 1 0 0 1 1 2 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 1 2 1 1 0 1 1 1 1 1 1 0 0 1 2 1 2 13 6 1 1 1 2 13 4 3 12 30 4 15 4 4 1 2 2 1 2 1 29 3 2 1 1 1 8 6 2 3 7 18 3 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 1 1 3 11 2 7 11 16 100 87 10 5 2 2 1 1 2 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 83 83 m 1H | 82 82 m 1H | 80 79 m 1H | 79 78 m 1H | 75 74 m 2H | 74 74 t 1H J 74 | 73 72 t 1H J 80 | 68 67 d 2H J 81 | 39 39 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Cc1ccc(-n2c(=O)cc(C(C)C)n(C)c2=O)cc1)NC(=O)OC(C)(C)C | ir: 6 8 7 3 4 4 4 4 5 6 4 5 5 4 5 4 5 3 4 5 4 3 3 2 3 5 4 6 10 21 12 11 3 5 9 5 2 12 7 3 2 2 2 1 2 2 3 3 3 8 21 11 8 5 4 15 47 5 5 1 2 11 7 3 4 5 17 24 25 9 3 4 5 2 2 2 3 3 3 2 2 3 2 2 3 2 2 3 2 4 4 3 2 2 2 3 3 5 7 10 2 4 4 12 13 7 3 4 5 10 4 5 3 3 4 3 1 9 16 11 11 21 39 4 7 4 4 3 6 6 11 8 3 3 2 3 3 4 5 4 3 16 7 20 15 85 19 5 10 100 4 3 7 3 4 5 11 4 4 1 4 28 8 19 7 0 1 3 1 0 1 3 1 0 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 4 4 2 2 2 1 2 2 3 4 7 6 5 4 25 3 7 42 7 11 7 3 3 3 2 1 2 3 1 1 3 3 1 1 2 2 2 1 4 4 7 12 45 32 3 3 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 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 1 1 1 2 1 1 1 2; 1HNMR: 73 73 m 2H | 72 71 dt 2H J 9 88 | 56 55 d 1H J 9 | 54 53 d 1H J 84 | 45 45 dt 1H J 70 84 | 37 37 s 3H | 33 33 s 3H | 32 31 ddt 1H J 8 68 141 | 29 29 ddt 1H J 9 68 142 | 29 28 dtd 1H J 10 70 140 | 14 14 s 8H | 11 11 d 7H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(C(=O)NCc1ccc(C#N)cc1)c1c(F)cc(O)cc1F | ir: 1 2 2 4 3 3 1 3 1 3 3 3 4 3 2 2 2 2 2 2 2 1 2 6 14 19 4 5 6 9 24 9 8 9 9 8 7 10 3 5 6 4 3 3 4 4 6 5 5 5 4 5 4 2 2 5 22 12 2 3 2 3 3 0 13 32 16 17 6 3 3 4 3 1 4 7 3 4 3 3 4 12 100 7 6 2 2 3 3 3 6 4 5 2 4 10 4 4 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 3 2 2 3 4 4 5 2 2 4 3 5 2 1 1 1 1 1 1 2 1 2 5 2 7 7 12 9 13 10 48 19 2 5 2 2 4 2 2 7 1 1 1 2 10 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 6 1 1 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 1 2 1 1 0 0 1 1 1 1 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 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 2 2 1 1 2 1 5 7 7 13 30 17 2 6 3 3 5 12 58 23 7 3 2 1 1 1 1 1 2 2 1 1 3 6 11 14 4 4 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0; 1HNMR: 77 76 m 2H | 76 75 t 1H J 55 | 74 73 dt 2H J 9 83 | 66 66 m 2H | 65 64 s 1H | 56 55 t 1H J 45 | 46 45 m 2H | 38 37 dq 1H J 62 114 | 37 36 dq 1H J 62 113 | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCN1C(=O)OC(C)(C)c2cc(-c3cc(F)cc(C#N)c3)ccc21 | ir: 7 7 7 9 56 8 4 7 20 8 3 4 6 1 2 5 9 2 3 5 1 1 1 1 2 0 1 4 3 2 4 2 1 1 2 28 28 1 6 3 1 3 1 1 0 0 1 1 2 4 2 1 4 6 26 69 9 11 16 1 2 1 2 1 3 5 25 23 16 9 6 2 8 4 4 1 2 4 19 8 9 1 1 1 1 1 1 0 0 1 1 1 3 1 2 2 5 5 1 1 1 0 0 1 0 0 2 1 2 1 2 2 2 13 1 4 4 8 19 16 7 13 16 5 5 3 4 30 7 9 5 2 7 5 11 5 1 0 0 0 1 0 0 1 3 23 3 4 2 5 90 21 17 13 17 7 4 16 2 10 1 0 1 2 5 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 1 1 1 1 1 2 1 2 6 3 6 22 11 21 100 61 21 6 7 3 1 1 0 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 t 1H J 22 | 77 76 m 3H | 74 73 dt 1H J 22 121 | 73 73 dt 1H J 22 121 | 52 52 s 2H | 35 35 s 3H | 18 18 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)N(CC(N)=O)C(=O)c1c(F)ccc2c(C(F)(F)F)c(OC)ccc12 | ir: 8 8 7 5 3 2 4 5 4 4 7 9 19 29 13 9 4 4 3 8 5 12 9 7 13 19 45 24 2 9 7 6 5 4 4 14 8 2 2 2 2 7 7 4 6 3 3 7 22 19 5 3 5 6 3 39 62 43 24 16 3 0 2 13 3 5 2 2 1 1 5 7 2 2 2 6 11 15 4 2 0 0 1 4 1 0 1 1 0 0 1 1 1 2 7 6 11 12 39 8 12 7 4 2 1 2 2 15 5 1 1 1 1 6 6 3 5 9 5 4 21 14 11 12 17 1 2 9 5 2 2 2 6 5 2 1 1 1 1 4 4 5 3 9 15 5 46 10 7 7 13 14 81 76 10 2 6 30 100 19 5 4 2 1 2 1 0 2 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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 0 0 0 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 9 6 1 1 1 3 3 5 6 11 13 9 37 27 10 12 7 3 1 1 1 1 0 1 1 1 1 2 2 1 24 2 1 1 0 0 1 0 0 1 1 1 23 16 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 52 81 | 81 80 d 1H J 79 | 74 73 dd 1H J 81 102 | 73 72 d 1H J 79 | 67 67 s 2H | 46 45 s 2H | 39 38 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CN2CCc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3C2)o1 | ir: 3 4 3 7 16 10 32 12 2 22 12 6 4 5 7 38 5 9 11 9 8 5 12 4 6 7 9 4 5 7 8 5 4 16 4 8 7 14 8 5 5 3 3 4 5 4 4 13 31 17 12 3 5 5 14 14 11 10 11 11 5 2 3 2 18 21 21 10 7 10 1 1 1 1 1 1 1 4 1 2 20 52 19 4 17 54 7 13 11 0 4 4 76 6 1 3 5 10 8 12 59 33 7 8 5 2 1 1 1 1 0 0 2 2 26 6 3 2 0 7 3 9 9 8 12 4 3 7 5 14 7 6 5 3 3 2 1 1 1 5 3 3 11 9 3 2 2 1 2 6 1 12 13 6 10 5 2 1 1 1 7 3 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 3 1 3 2 2 2 2 2 0 4 3 12 100 37 31 30 5 2 2 3 1 2 1 0 0 1 1 1 0 1 1 1 1 1 1 3 3 6 42 59 10 2 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 84 84 s 1H | 78 77 m 2H | 73 72 m 3H | 72 72 dd 1H J 8 92 | 72 71 d 1H J 59 | 71 70 m 1H | 66 66 dt 1H J 9 59 | 41 40 d 2H J 10 | 40 39 s 2H | 38 38 d 2H J 10 | 29 28 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN2C(C(C)=O)=CSC2N)c(OC)c1 | ir: 6 6 3 2 2 2 2 2 1 2 1 1 1 2 5 4 4 5 6 2 4 4 4 1 2 2 1 1 2 4 13 3 2 1 1 0 1 1 2 1 1 2 1 1 2 1 3 4 2 3 6 9 10 9 5 6 9 2 2 1 2 2 5 12 18 7 8 26 24 12 5 6 8 6 7 84 7 4 17 44 21 22 9 9 4 1 3 10 9 6 5 1 2 2 1 2 2 3 3 1 2 2 2 5 1 3 2 1 3 4 10 4 3 2 3 3 9 6 15 9 5 7 40 21 9 39 51 9 11 2 2 8 4 2 1 2 2 0 0 1 1 0 0 1 2 1 1 10 3 6 8 2 2 1 10 3 3 1 1 1 1 1 18 4 2 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 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 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 11 7 9 19 12 14 7 2 2 2 2 1 2 1 2 1 1 2 3 3 14 11 6 7 6 22 100 8 3 3 2 1 0 1 1 1 0 1 1 1 0 1 1 0 1 0 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 dq 1H J 10 79 | 66 65 m 1H | 65 65 s 2H | 49 49 m 2H | 46 46 dd 1H J 9 139 | 45 45 d 2H J 42 | 38 38 d 6H J 40 | 22 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCC(Nc1cccc(-c2n[nH]c3nc(NCCN4CCOCC4)ncc23)n1)c1ccccc1 | ir: 3 5 6 7 4 4 5 4 6 17 14 7 3 4 5 3 4 5 6 30 35 3 5 5 4 5 3 4 3 7 4 6 5 4 4 6 4 2 3 14 100 57 11 0 2 5 7 59 16 4 4 5 3 3 2 8 3 3 3 2 2 6 3 8 3 3 3 3 3 7 4 5 16 6 10 16 5 3 2 3 4 5 13 4 6 5 3 3 2 11 4 3 3 3 14 5 6 8 2 2 3 4 10 5 4 4 6 5 5 3 2 3 3 3 1 8 6 4 4 5 10 7 6 13 5 6 8 7 11 6 4 7 13 25 19 32 5 6 3 6 18 16 13 20 5 9 3 15 75 13 13 3 5 5 11 10 9 44 16 5 4 5 14 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 2 2 2 2 2 2 4 3 3 3 3 3 3 3 3 5 5 4 5 35 14 6 3 3 2 3 2 2 3 3 4 5 7 6 14 11 7 6 3 3 8 14 17 10 25 61 16 24 8 4 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; 1HNMR: 93 93 s 1H | 80 80 dd 1H J 13 82 | 80 79 t 1H J 80 | 73 72 m 5H | 67 66 dd 1H J 13 79 | 62 61 m 2H | 47 46 m 1H | 37 37 m 4H | 37 36 td 2H J 42 71 | 30 29 dtt 1H J 48 62 132 | 28 27 m 3H | 26 25 m 6H | 21 20 ddt 1H J 49 62 157 | 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)C1=Cc2cc(OC(F)(F)F)ccc2OC1 | ir: 1 2 1 1 1 2 2 3 1 2 1 2 6 12 3 2 2 3 3 2 5 33 100 16 6 2 1 4 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 7 6 2 2 1 1 1 1 1 1 1 2 3 1 1 2 8 2 1 1 13 2 1 3 6 17 7 1 1 1 2 1 2 3 4 2 1 2 8 1 1 1 2 2 18 17 6 41 7 2 1 1 1 1 1 1 2 1 5 5 2 4 2 4 3 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 9 8 3 2 1 1 1 2 7 2 3 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 25 6 2 1 1 1 0 1 1 10 31 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 79 q 1H J 8 | 72 72 d 1H J 27 | 71 71 dd 1H J 27 77 | 69 68 d 1H J 77 | 50 50 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N(CCNc1ccc(C#N)cn1)[C@H]1C[C@@H](C(=O)N2CCSC2)N(C(=O)OC(C)(C)C)C1 | ir: 8 10 13 11 8 11 17 8 4 20 40 27 6 17 17 17 2 11 11 4 22 10 16 8 9 11 17 35 13 26 14 13 13 7 78 12 10 23 71 9 26 7 7 4 6 6 5 3 10 12 7 2 10 26 53 11 6 13 6 0 3 5 8 3 5 7 3 1 4 22 28 15 4 8 3 5 7 6 3 2 5 5 2 2 3 4 2 3 16 5 34 5 14 9 2 6 10 10 7 13 15 9 9 11 15 18 11 16 36 13 13 9 11 17 11 15 19 20 29 13 33 35 7 58 11 18 16 49 14 11 16 42 22 13 23 24 15 10 8 7 9 12 10 68 62 50 100 89 36 19 15 43 7 7 3 4 5 5 18 80 6 3 2 4 3 0 2 4 2 1 2 4 2 1 2 3 2 0 2 3 2 1 10 4 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 4 4 5 3 3 7 5 6 11 7 10 6 8 11 14 12 30 15 27 24 17 8 7 7 4 6 3 2 3 3 3 2 3 4 3 1 4 5 4 4 7 14 26 43 30 45 28 16 9 10 7 3 6 4 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 87 87 d 1H J 19 | 81 80 dd 1H J 19 80 | 69 69 d 1H J 80 | 62 61 t 1H J 45 | 46 46 ddt 1H J 15 51 68 | 44 43 m 2H | 40 38 m 5H | 37 36 m 5H | 35 34 dt 1H J 67 118 | 31 30 t 2H J 39 | 25 24 m 1H | 22 21 m 1H | 21 21 s 2H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)c1c(N)cccc1F)C(=O)O | ir: 2 2 1 1 1 1 2 1 3 4 3 2 9 10 9 4 2 8 7 4 18 97 8 21 14 11 8 8 5 1 2 3 6 12 10 3 3 1 1 2 2 3 2 5 10 3 6 10 23 8 2 7 2 1 2 3 1 0 3 2 2 1 1 1 1 0 1 1 1 2 2 2 5 3 2 5 2 5 5 8 7 3 4 10 6 5 6 9 2 1 1 1 1 2 10 2 1 2 2 1 0 1 1 1 1 1 1 1 1 3 3 5 3 6 4 1 0 1 1 1 1 5 15 7 2 2 2 1 1 1 1 1 1 6 2 1 1 1 2 2 3 2 14 8 7 2 6 4 5 4 2 9 3 4 8 12 6 8 4 2 59 20 13 1 2 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 2 3 2 3 5 10 2 2 3 2 1 1 2 2 2 4 4 2 1 0 1 1 1 15 25 2 2 2 5 11 13 7 4 5 2 44 37 100 7 4 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 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 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 81 81 d 1H J 84 | 74 73 td 1H J 51 79 | 71 70 ddd 1H J 12 83 102 | 67 66 dd 1H J 13 77 | 65 65 s 2H | 45 44 dq 1H J 62 84 | 14 14 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCNC(=O)OCc1ccccc1)ON1C(=O)CCC1=O | ir: 11 8 17 15 5 6 8 5 3 3 3 3 2 2 5 3 3 2 3 4 3 8 6 28 9 21 24 32 38 32 20 13 10 8 8 9 19 9 9 6 12 11 7 5 7 0 3 5 6 32 15 11 5 6 3 2 4 5 3 2 4 16 3 5 3 9 6 11 4 13 6 2 4 8 12 9 3 4 11 2 2 1 2 2 1 2 2 4 7 4 3 3 1 2 3 4 3 6 13 3 2 4 2 2 3 16 3 4 5 3 8 9 26 33 5 15 9 10 7 13 28 15 7 4 5 4 7 4 3 26 16 13 5 11 12 46 10 5 8 3 2 11 25 55 88 56 100 82 14 32 13 18 64 61 16 6 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 6 4 3 14 10 5 4 4 4 11 16 57 12 16 47 14 6 5 3 2 4 3 3 4 3 2 1 1 1 2 1 1 2 2 2 2 15 16 22 20 4 3 2 3 2 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 1 1 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 | 61 60 t 1H J 56 | 51 51 s 2H | 34 34 q 2H J 59 | 28 28 s 3H | 28 27 t 2H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](COCCC(=O)O)CC4)CC1 | ir: 2 2 2 9 6 6 6 8 4 8 1 17 19 7 15 8 6 11 8 35 31 22 20 14 3 3 2 2 1 1 1 2 3 1 1 2 2 4 8 100 21 3 6 4 4 3 1 0 1 1 1 2 2 3 2 1 6 2 5 11 2 6 2 1 1 3 4 8 10 3 2 6 3 6 6 10 9 20 46 10 16 4 9 7 5 3 2 1 1 6 1 1 3 4 5 5 6 6 1 3 6 5 2 6 2 4 3 9 6 3 8 3 2 6 5 3 2 2 4 7 6 5 20 12 9 19 13 11 23 14 11 13 7 12 5 2 1 2 4 2 5 3 5 24 5 4 3 5 5 6 6 19 19 1 1 2 3 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 1 2 2 2 4 2 3 2 2 1 2 2 3 2 13 8 5 1 1 1 1 1 2 2 2 2 8 52 14 2 4 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 49 48 p 1H J 57 | 39 38 dd 1H J 48 112 | 38 37 qt 2H J 67 115 | 36 36 dd 1H J 48 111 | 32 31 pq 1H J 15 66 | 30 29 dddd 1H J 17 49 68 144 | 29 28 m 2H | 28 28 d 3H J 14 | 26 25 t 2H J 67 | 22 20 m 4H | 20 18 m 3H | 18 17 ddt 2H J 58 86 135 | 17 16 dddd 2H J 59 66 84 124 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)COc1ccc(-c2cccc3sc4ccccc4c23)cc1 | ir: 1 3 1 4 2 1 3 3 3 7 5 11 11 7 5 1 4 6 11 7 39 80 57 15 9 2 2 3 2 2 2 4 3 2 2 4 78 2 1 3 2 1 7 57 7 9 23 12 17 3 3 4 2 3 15 26 25 6 2 2 2 2 1 2 1 1 4 6 3 3 2 2 1 2 10 5 26 8 29 23 18 5 2 4 4 10 6 3 2 2 4 2 5 2 4 2 1 3 2 4 4 3 3 2 2 1 1 1 1 1 2 2 1 3 1 2 1 1 4 4 5 5 10 8 11 8 9 6 7 5 30 4 2 22 5 1 1 2 7 43 12 6 31 14 39 8 5 23 15 12 3 6 5 0 8 3 5 2 2 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 2 2 2 0 1 3 3 2 2 6 6 16 30 100 93 18 9 3 4 3 2 2 13 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 m 1H | 80 79 m 1H | 79 79 dd 1H J 11 66 | 77 77 dd 1H J 11 71 | 75 75 m 2H | 75 74 m 1H | 73 72 m 2H | 71 70 m 2H | 47 46 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)Nc1cccc(CC2CCC(O)C2)n1 | ir: 5 16 5 4 3 7 12 9 8 4 6 3 2 1 3 1 2 2 1 3 3 1 1 10 4 2 3 7 5 7 4 9 9 26 22 18 70 39 8 2 2 6 2 2 3 6 28 100 33 13 4 5 3 1 1 2 2 1 10 1 3 6 2 4 24 12 4 3 1 14 2 6 4 1 2 3 2 2 3 4 18 19 7 8 14 24 36 15 17 9 14 8 6 13 5 4 4 6 5 5 6 5 7 3 5 8 4 2 5 31 3 6 5 3 3 3 1 3 4 5 5 3 2 6 6 2 4 9 19 10 11 7 4 1 2 2 1 5 5 6 2 2 25 34 3 5 6 97 13 9 25 37 4 3 2 20 17 42 15 5 3 3 3 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 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 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 1 1 1 0 1 0 1 1 1 2 2 2 4 2 4 2 2 4 6 2 7 5 6 4 5 16 25 6 6 15 81 6 4 6 7 11 36 56 18 16 4 5 3 2 2 3 1 2 2 4 4 3 10 14 96 13 8 4 4 4 2 2 2 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; 1HNMR: 82 82 s 1H | 77 77 dd 1H J 12 80 | 76 75 t 1H J 79 | 69 68 dq 1H J 9 78 | 39 38 ddt 1H J 45 51 97 | 29 28 ddd 1H J 9 60 143 | 28 28 d 1H J 44 | 27 26 ddd 1H J 8 60 143 | 21 20 m 1H | 20 19 m 1H | 19 18 m 2H | 17 15 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. |
CCC1(COC)CC(C(=O)OC)=CC=C1c1ccccc1 | ir: 1 2 5 1 1 4 7 4 3 41 2 6 2 5 3 2 9 11 8 2 1 1 1 3 58 5 4 8 1 3 2 10 2 7 4 12 20 3 2 2 1 16 50 3 6 3 1 1 2 7 3 0 1 2 4 3 5 8 6 7 7 5 3 5 48 8 4 12 13 24 43 8 6 3 2 6 5 4 4 11 3 2 2 1 2 2 1 1 14 7 2 6 6 3 1 1 2 1 0 1 2 3 2 1 3 1 1 1 1 1 0 2 5 4 4 5 35 41 16 25 10 6 3 5 15 5 6 4 3 2 2 3 1 2 2 79 5 2 2 4 3 5 48 100 25 5 3 2 3 1 4 31 5 13 6 1 1 0 1 21 1 1 3 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 2 3 1 3 2 2 3 4 3 2 3 8 12 23 46 28 66 100 16 10 8 11 2 4 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 4H | 74 73 s 3H | 71 70 dt 1H J 9 77 | 37 37 s 2H | 36 36 d 1H J 106 | 34 34 d 1H J 108 | 33 32 s 2H | 30 29 dt 1H J 9 156 | 27 26 dt 1H J 9 156 | 19 18 dq 1H J 73 134 | 15 14 dq 1H J 72 134 | 9 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)Nc1nc(C)nc(N2CCc3cc(Cl)cc(Cl)c32)c1I | ir: 3 2 2 4 3 7 4 5 5 6 6 3 6 3 1 3 3 3 2 4 2 3 2 2 2 2 2 4 8 3 6 2 1 2 2 3 5 10 6 42 7 10 3 2 3 1 1 1 1 2 2 2 1 1 2 1 1 1 2 0 4 1 4 5 2 3 10 6 5 4 3 3 1 1 2 1 1 2 1 1 2 6 5 3 1 1 1 1 1 9 2 1 1 2 4 1 1 1 1 1 1 1 1 2 8 2 3 4 3 2 3 6 9 5 8 6 3 7 17 4 7 4 3 2 2 2 1 1 2 4 1 4 2 2 1 2 4 6 7 3 3 4 27 6 17 0 16 62 70 20 8 35 100 49 24 8 6 4 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 1 1 2 3 4 3 15 5 9 3 5 4 2 2 1 2 1 1 1 1 1 2 3 3 1 4 3 2 4 4 6 9 18 15 28 27 20 5 9 3 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 d 1H J 22 | 70 70 dt 1H J 9 20 | 50 49 d 1H J 86 | 43 41 m 3H | 31 30 m 2H | 24 24 s 2H | 17 16 dqd 2H J 57 65 130 | 15 14 dqd 2H J 58 66 130 | 9 9 td 6H J 15 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc2c(OCc3c(C)ccc(N(C)C(=O)CN)c3C)cccc2n1Cc1ccccn1 | ir: 4 2 2 7 7 2 4 3 10 6 1 2 3 2 5 3 4 5 2 2 8 3 7 7 2 8 10 6 5 10 5 3 5 4 3 6 7 3 32 15 12 3 1 3 2 2 9 39 11 1 12 8 7 22 20 6 13 13 3 5 1 0 2 10 80 18 9 6 9 10 14 7 15 98 99 26 29 13 7 21 14 15 6 4 5 2 1 1 1 7 6 2 1 2 3 3 2 3 3 5 6 3 4 4 18 4 4 2 1 2 2 1 0 2 4 4 4 6 5 5 6 6 10 8 9 13 26 44 71 19 17 13 56 7 14 16 100 44 32 35 9 13 6 6 15 13 52 66 20 4 1 4 7 3 7 1 47 58 2 12 8 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 1 0 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 3 3 1 1 2 7 3 1 2 2 2 4 4 21 31 17 18 96 50 23 5 4 2 2 2 2 3 2 13 16 7 16 14 16 50 22 5 10 8 30 3 2 3 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 dd 1H J 17 42 | 76 75 ddd 1H J 17 67 73 | 74 73 dd 1H J 13 75 | 73 72 m 2H | 72 72 dq 1H J 10 66 | 71 70 m 2H | 70 69 d 1H J 81 | 54 54 d 2H J 9 | 52 52 s 2H | 46 45 t 2H J 64 | 40 39 s 3H | 37 37 t 2H J 65 | 34 34 s 3H | 23 22 d 3H J 9 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO/C=C/c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1 | ir: 2 2 2 2 2 2 2 5 9 1 1 1 2 4 5 4 2 3 2 2 5 4 3 2 2 2 4 4 4 3 2 3 3 3 2 2 2 2 1 1 3 1 2 2 1 1 2 6 3 1 2 5 8 17 34 4 3 2 1 2 2 2 2 2 3 3 4 4 3 3 3 1 4 6 11 12 6 13 6 4 3 3 3 2 4 1 1 1 1 2 2 1 2 1 2 8 5 10 9 4 3 3 2 15 16 5 2 1 1 2 1 2 2 1 2 2 3 7 2 1 1 1 1 1 1 1 1 2 2 2 4 7 4 1 1 1 1 1 1 1 1 7 5 0 0 4 3 3 11 48 2 3 4 2 1 4 6 10 2 3 5 5 3 24 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 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 2 2 1 2 1 1 1 3 7 19 12 24 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 3 5 7 100 11 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 d 1H J 37 | 83 83 s 1H | 79 78 t 1H J 22 | 77 77 s 1H | 75 75 t 1H J 20 | 74 74 t 1H J 24 | 74 73 dq 1H J 17 35 | 68 67 dq 1H J 9 132 | 60 59 d 1H J 132 | 36 36 d 3H J 10 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1cccc(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)n1 | ir: 4 3 7 2 5 5 5 5 4 3 7 2 5 7 7 8 7 5 7 8 7 6 5 3 5 5 2 5 3 4 8 6 6 5 10 33 60 31 16 10 10 11 17 8 5 11 100 67 12 0 3 3 2 3 9 13 38 10 5 3 2 4 3 9 9 17 13 9 5 6 4 2 1 1 2 1 2 2 4 4 5 2 5 5 2 1 3 8 4 2 2 3 1 2 7 34 6 3 3 2 1 4 3 8 5 3 3 3 3 2 3 4 5 3 3 2 1 2 2 1 1 3 7 5 7 6 5 2 4 3 4 3 3 2 2 5 3 2 2 11 17 14 26 15 13 7 11 7 28 6 9 47 11 13 4 3 7 23 15 4 8 31 22 27 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 5 5 7 17 20 25 8 7 2 4 2 2 3 2 2 1 2 1 1 1 1 2 2 1 2 8 7 8 15 27 70 39 16 8 4 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; 1HNMR: 89 89 s 1H | 86 86 s 1H | 82 82 d 1H J 14 | 75 74 t 1H J 75 | 74 73 m 5H | 71 71 tt 1H J 14 75 | 70 70 m 2H | 69 69 m 2H | 65 65 dd 1H J 13 75 | 60 60 q 1H J 48 | 57 57 d 1H J 14 | 29 29 d 3H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=S)c1cccnc1Cc1ccccc1 | ir: 1 1 0 1 1 1 6 10 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 3 5 1 0 1 1 3 12 11 3 1 1 2 3 22 6 13 14 1 1 1 1 2 3 5 2 1 1 1 3 0 1 0 6 0 0 1 0 2 28 1 1 1 0 1 7 4 2 0 2 13 12 10 2 3 2 1 1 1 1 0 9 1 0 0 2 7 3 4 0 0 1 0 0 1 5 6 1 0 1 1 0 1 1 1 6 1 1 1 1 5 2 1 0 3 2 5 2 2 1 10 5 2 2 2 1 1 2 0 2 8 22 2 1 2 3 11 0 2 3 7 19 21 13 6 1 0 1 2 3 2 38 4 14 2 1 9 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 1 2 1 1 2 2 3 5 8 7 8 100 26 6 2 2 2 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 dd 1H J 20 44 | 84 84 dd 1H J 21 80 | 74 74 dd 1H J 44 81 | 72 71 m 5H | 44 44 s 2H | 40 40 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2nc(CCl)cn2c(=O)n1-c1ccc(F)cc1 | ir: 5 4 5 4 4 4 3 3 4 4 3 4 5 5 4 8 6 7 21 5 4 3 3 4 3 4 3 3 3 3 3 4 3 3 3 3 3 4 3 4 4 5 4 6 6 4 6 5 3 3 4 6 12 12 6 46 32 5 3 4 5 11 6 14 4 4 3 6 23 10 12 7 19 7 6 5 3 3 3 6 9 12 6 4 3 4 6 4 8 5 4 4 3 12 13 5 4 4 4 3 4 7 25 10 5 4 3 3 3 3 3 4 4 5 5 4 5 8 4 7 4 3 3 5 8 3 3 3 6 12 6 8 5 18 4 3 4 3 3 3 4 3 3 4 4 4 4 100 9 24 7 17 6 4 4 4 3 3 4 4 9 4 12 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 10 5 4 4 4 4 5 8 4 5 5 5 7 6 52 0 57 94 17 7 5 3 4 4 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 75 74 m 3H | 72 71 m 2H | 60 60 q 1H J 16 | 46 46 d 2H J 7 | 25 24 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)[C@H]1CCCN1c1ncnc(Nc2cccc(CS(N)(=O)=O)c2)n1 | ir: 0 2 7 4 2 3 8 9 8 9 1 1 2 4 1 4 5 3 6 3 2 5 3 3 4 4 1 6 2 4 5 6 4 3 5 2 1 1 3 1 2 2 1 1 1 1 1 2 3 2 1 1 1 0 1 3 4 4 12 94 15 14 2 2 1 1 1 2 5 3 2 1 1 1 2 3 2 2 1 1 2 2 11 4 6 12 12 1 31 3 8 15 3 2 1 1 1 1 2 2 4 3 2 3 7 4 0 6 4 2 3 1 1 2 1 2 3 4 19 23 7 3 1 2 1 2 2 1 1 1 1 0 1 0 1 28 1 1 1 1 1 7 3 1 4 23 6 8 31 3 2 1 1 2 1 6 14 29 8 3 1 1 7 5 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 2 2 1 2 14 5 2 1 1 1 1 1 0 0 1 0 1 1 0 1 2 2 34 14 11 8 4 7 100 15 44 30 8 1 3 30 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 82 82 s 1H | 75 74 ddd 1H J 13 22 79 | 74 73 t 1H J 77 | 73 72 td 1H J 10 21 | 72 72 ddq 1H J 10 20 76 | 68 67 s 2H | 45 44 d 2H J 9 | 44 43 ddt 1H J 18 36 59 | 38 37 m 1H | 37 36 m 1H | 34 34 s 2H | 23 22 ddt 1H J 45 69 125 | 21 19 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc2c(CC(=O)OC)c(C(=O)c3cc(C)ccn3)[nH]c2c1 | ir: 2 2 2 9 12 7 4 3 4 10 6 2 2 3 5 3 22 11 4 3 2 5 3 2 1 5 3 8 3 4 11 24 42 27 40 33 54 7 2 2 2 5 2 1 3 5 3 23 5 2 9 5 4 11 33 2 3 3 4 1 3 5 11 7 22 24 19 25 10 6 16 11 9 35 21 5 3 3 2 2 3 2 3 9 5 2 3 6 6 9 20 10 12 7 2 11 10 11 9 24 4 12 7 5 6 4 0 2 6 10 12 5 4 6 3 3 2 6 2 16 10 14 7 10 19 14 14 11 11 3 12 17 9 19 13 4 4 2 2 4 4 9 33 39 20 5 13 30 5 5 3 3 5 29 10 3 1 2 1 5 2 77 5 15 3 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 2 2 1 4 2 2 5 7 3 4 7 5 5 7 10 6 26 100 36 18 6 2 2 3 2 2 1 2 2 1 3 1 1 1 1 1 2 2 1 3 5 6 7 10 38 10 15 7 5 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 d 1H J 49 | 78 77 m 2H | 73 72 dq 1H J 8 15 | 71 70 m 2H | 40 39 s 2H | 37 36 s 3H | 28 27 qt 2H J 9 73 | 25 24 m 3H | 13 12 t 4H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(N2CCC(O[C@@H]3CC[C@@H](CC(=O)O)CC3)CC2)nc1 | ir: 2 2 2 2 3 2 2 2 1 3 6 6 4 3 3 4 2 2 1 3 8 8 55 12 1 4 7 1 2 3 3 0 1 4 22 25 5 2 1 2 1 1 1 2 1 1 3 2 2 6 5 18 25 7 13 5 3 2 4 2 3 5 3 4 6 4 2 3 2 3 13 2 3 3 2 2 3 7 19 27 4 3 3 2 2 1 4 2 1 2 1 2 1 2 3 2 2 3 4 3 4 5 3 5 4 4 7 4 3 3 3 3 2 2 5 2 2 3 1 3 4 4 9 17 10 4 4 2 2 2 6 4 3 2 5 3 3 3 4 12 17 46 11 9 25 5 6 9 12 3 9 35 5 1 1 1 1 1 1 1 1 4 13 3 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 3 1 2 2 4 4 2 3 1 3 2 1 3 4 12 4 6 14 7 2 4 2 1 0 3 5 100 46 4 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 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; 1HNMR: 87 87 d 1H J 18 | 79 79 dd 1H J 20 77 | 68 68 d 1H J 77 | 39 38 m 2H | 37 36 ddd 2H J 66 92 139 | 35 35 ddd 2H J 65 91 139 | 24 23 m 1H | 22 19 m 4H | 19 17 m 4H | 17 16 m 5H | 15 14 dddd 2H J 59 74 88 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N(C)c1cnn(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c1 | ir: 5 7 14 5 4 6 6 3 6 2 1 4 2 2 3 3 5 5 6 8 10 5 8 6 4 8 4 3 5 6 2 1 1 1 1 1 1 1 2 1 2 2 1 2 7 2 1 1 1 3 4 5 1 5 21 100 13 0 10 4 4 2 2 7 2 3 16 8 9 10 14 13 9 4 6 6 2 4 2 12 21 5 11 4 1 3 2 8 5 7 48 3 2 2 3 2 4 3 1 1 1 1 1 5 16 19 10 4 2 7 2 3 2 7 2 4 3 3 3 4 7 7 6 3 6 6 1 14 34 8 9 5 10 10 4 7 3 3 2 1 1 1 1 1 2 2 3 42 14 31 10 4 12 6 2 2 1 1 1 1 4 1 1 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 1 2 1 1 1 2 3 3 1 3 3 2 2 2 15 23 13 13 56 24 11 6 5 4 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 75 m 4H | 71 70 m 2H | 41 40 t 2H J 63 | 33 32 s 2H | 29 27 m 3H | 27 25 m 2H | 20 20 s 2H | 19 16 m 5H | 16 15 ddt 1H J 51 65 116 | 11 10 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(Cc2ccc(-c3cn[nH]c3N)cc2)CC1 | ir: 8 11 10 8 8 7 6 6 7 9 7 4 3 5 4 6 26 15 6 4 2 4 4 5 2 5 4 3 3 4 5 12 5 3 3 1 3 5 5 3 6 15 4 7 7 14 7 1 16 9 11 6 26 98 71 25 41 40 14 9 5 6 3 1 5 3 5 6 6 13 4 1 4 3 2 6 4 8 10 19 58 22 6 7 20 23 12 5 28 15 23 3 17 7 3 2 6 6 11 26 20 8 2 3 3 3 22 12 4 2 1 2 4 5 2 3 4 5 7 6 10 11 24 23 5 17 15 2 5 3 6 9 23 100 51 67 10 4 4 3 2 1 5 3 3 2 1 4 35 12 18 19 34 32 9 5 2 2 1 2 1 1 3 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 3 2 2 3 1 0 2 3 2 3 10 8 21 16 15 6 8 7 7 10 19 33 33 37 32 18 27 40 24 21 11 9 7 2 4 4 4 4 3 3 3 4 18 53 10 7 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 89 89 s 1H | 85 85 s 1H | 76 76 m 2H | 74 74 dq 2H J 9 81 | 54 54 s 2H | 37 37 d 2H J 9 | 27 27 m 4H | 25 24 m 4H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCNC(=O)Cn1cnc2ccccc21 | ir: 4 5 10 4 4 3 1 3 5 3 4 5 4 5 6 8 6 2 3 4 8 8 5 4 4 12 11 6 17 24 9 15 10 4 4 20 9 18 3 10 12 0 100 13 10 5 3 2 2 5 2 4 4 6 13 8 15 3 3 3 4 3 2 2 3 2 2 4 2 3 4 11 8 2 4 4 2 1 2 2 1 1 2 2 2 1 2 2 2 2 3 3 2 3 2 5 8 4 9 13 29 8 7 5 6 5 11 8 5 11 4 3 3 4 5 6 2 5 11 12 8 10 9 12 5 7 12 4 3 3 4 3 4 4 4 2 1 11 8 33 8 4 12 26 35 58 58 53 20 6 9 4 9 5 3 2 2 2 2 1 2 2 3 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 3 2 5 8 4 3 4 3 4 3 9 12 13 15 20 16 23 25 5 7 2 2 2 3 2 1 2 3 2 1 3 4 2 3 9 19 5 21 32 49 17 12 13 4 3 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1; 1HNMR: 82 81 d 1H J 11 | 78 77 dd 1H J 14 66 | 76 75 dd 1H J 15 74 | 74 74 td 1H J 14 72 | 74 73 td 1H J 15 69 | 71 71 t 1H J 43 | 48 47 d 2H J 10 | 32 31 td 2H J 43 56 | 15 14 tt 2H J 55 74 | 13 12 m 8H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CCC(OC)N1C(=O)OC(C)(C)C | ir: 18 29 35 16 13 30 21 29 25 27 39 14 8 6 8 5 7 5 4 5 3 12 18 8 6 4 3 5 4 4 14 7 4 8 9 4 4 4 4 17 9 3 3 5 4 3 5 4 3 5 6 4 4 4 6 11 8 7 5 9 11 22 8 6 11 21 5 5 5 16 17 4 4 5 5 6 12 9 5 11 15 4 3 3 3 3 4 7 16 4 5 7 14 16 6 13 12 7 5 5 5 5 6 13 35 9 10 15 4 32 27 16 19 9 7 8 7 5 7 16 16 18 18 16 7 18 12 9 15 47 34 78 92 8 4 9 7 2 2 8 6 2 0 44 19 11 7 6 5 7 16 100 7 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 7 4 4 5 5 8 6 5 11 10 13 11 18 75 26 6 4 4 5 4 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 55 55 tq 1H J 15 44 | 45 44 t 1H J 54 | 37 37 s 3H | 34 33 d 3H J 14 | 23 22 m 2H | 20 19 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)S(=O)(=O)N(C)C2=O | ir: 4 7 7 6 7 5 5 5 6 5 7 18 10 7 6 5 6 6 7 14 20 12 5 5 6 4 3 17 100 51 59 0 2 9 8 2 3 8 6 3 7 12 9 4 5 7 5 3 4 7 7 10 10 8 11 6 12 8 5 2 5 8 7 4 12 12 9 10 9 8 7 12 16 19 6 5 7 8 6 6 26 7 5 7 28 22 6 4 25 21 7 6 6 5 4 5 6 8 6 5 6 6 4 5 6 6 13 26 10 6 4 6 7 5 4 5 7 5 3 8 11 7 5 7 17 12 10 7 7 11 17 9 6 5 5 32 26 9 3 6 6 4 4 6 5 4 4 6 6 5 4 6 15 15 25 10 6 3 4 6 6 5 5 6 5 3 5 6 5 3 5 6 5 3 5 6 5 3 5 6 5 4 5 6 4 4 5 6 4 4 5 6 4 4 5 6 4 4 5 5 4 4 6 5 4 4 6 5 4 4 6 5 4 4 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 6 6 4 5 6 5 4 5 7 6 6 7 7 5 5 5 5 18 26 26 11 6 4 5 7 5 4 5 6 4 4 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 6 5 4 4 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6; 1HNMR: 82 81 d 1H J 83 | 79 79 m 1H | 74 73 m 1H | 35 34 s 3H | 24 24 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2nonc2c1 | ir: 3 7 27 5 6 10 10 4 2 5 10 7 4 6 7 3 3 10 6 4 5 17 10 5 4 11 19 4 8 9 9 15 3 7 16 4 7 14 9 5 8 9 29 2 5 7 22 68 28 12 5 5 7 13 53 34 20 41 9 2 6 10 5 5 8 11 6 3 17 8 31 3 12 9 8 3 8 18 3 6 8 8 3 2 8 29 9 9 14 12 8 3 10 8 9 10 9 11 14 23 8 5 2 4 8 9 5 11 7 5 1 6 17 15 11 6 8 5 7 19 27 10 11 15 19 14 11 14 12 8 4 7 10 11 15 49 9 6 6 6 25 24 14 9 6 6 5 32 40 91 18 11 6 2 7 12 8 20 79 18 9 2 4 7 4 1 3 7 4 0 3 6 3 0 3 6 3 0 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 5 4 2 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 6 3 0 3 6 3 1 3 5 3 1 3 5 3 1 4 5 2 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 5 3 5 7 10 9 9 9 8 6 9 6 11 35 20 18 21 100 100 57 17 3 6 7 4 2 5 7 4 1 4 6 2 1 5 5 2 1 4 5 2 2 4 5 2 2 5 4 2 2 5 4 1 2 5 4 1 2 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 78 78 d 1H J 87 | 77 76 dd 1H J 11 22 | 73 73 ddt 1H J 9 20 88 | 72 71 t 1H J 84 | 67 66 d 2H J 84 | 50 49 dt 1H J 9 123 | 49 48 t 1H J 61 | 48 47 dt 1H J 8 123 | 39 38 s 5H | 26 24 m 2H | 23 21 m 2H | 20 19 ddt 1H J 59 90 119 | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1nc(-c2ccc(C(F)(F)F)cc2)cs1 | ir: 4 3 2 2 4 2 1 2 3 3 2 3 4 5 6 9 7 9 13 5 4 1 1 2 3 2 2 6 7 14 4 4 11 7 2 3 2 1 1 2 3 3 3 15 3 3 5 3 5 2 13 3 14 39 94 55 16 13 6 9 5 2 9 5 4 2 4 6 6 4 17 8 2 1 3 4 2 2 3 3 8 8 8 11 12 10 35 33 15 7 7 8 22 7 6 5 2 8 17 55 3 14 6 2 1 2 2 2 2 2 3 3 54 11 6 3 1 2 3 5 8 5 7 4 0 6 8 16 19 7 4 5 11 38 6 1 1 3 2 1 1 2 2 1 1 2 2 1 2 3 9 24 9 11 4 1 1 2 2 0 1 3 2 0 4 2 1 0 1 2 1 0 1 3 1 0 2 3 1 0 2 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 2 2 1 2 5 2 1 2 2 4 3 5 24 6 3 27 100 30 12 5 6 4 11 13 41 7 8 5 3 2 1 2 2 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 78 78 m 2H | 77 77 dq 2H J 13 114 | 76 76 s 1H | 48 48 d 2H J 51 | 34 33 t 1H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccnc1CC(=O)Nc1cccc(Br)c1C | ir: 2 2 3 3 3 5 13 6 7 3 5 3 3 5 3 9 5 6 5 4 4 6 16 4 4 2 2 3 5 3 6 13 7 12 6 8 12 13 17 18 5 17 15 33 13 14 27 100 22 13 6 2 6 2 2 5 5 14 4 3 5 5 10 6 8 4 3 3 2 2 2 2 2 2 2 3 2 3 3 3 5 4 6 11 56 12 5 2 5 11 8 18 7 4 2 2 4 10 9 3 3 6 2 2 3 2 2 3 4 3 3 10 14 10 5 3 4 4 3 2 4 8 4 4 2 2 4 3 3 4 9 12 78 13 0 7 7 17 39 18 5 5 78 13 5 5 86 46 8 7 16 27 48 16 16 12 84 14 12 60 15 4 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 2 1 2 1 1 1 2 2 1 2 2 2 1 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 2 1 1 2 2 2 2 2 1 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 3 3 3 4 5 6 2 3 6 3 3 8 9 17 14 26 76 63 15 6 4 5 5 3 2 3 4 3 1 2 4 2 3 3 4 4 3 9 18 62 40 52 16 15 3 3 3 2 3 2 2 2 2 3 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 93 93 s 1H | 83 83 dd 1H J 21 43 | 75 75 dd 1H J 12 81 | 73 73 dd 1H J 12 80 | 72 71 m 2H | 71 70 dd 1H J 43 80 | 39 38 s 3H | 38 37 s 2H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cccc2c(CCNCC3CC3)c[nH]c12 | ir: 1 0 0 0 1 1 0 1 2 3 10 1 2 2 1 1 0 1 3 2 2 2 1 2 4 5 8 30 8 2 2 1 1 1 2 6 6 2 2 2 8 2 2 1 4 9 10 21 39 8 4 19 16 1 4 2 1 1 5 11 2 1 5 14 6 2 4 3 2 2 1 1 1 16 7 3 1 1 1 1 5 1 1 2 1 2 4 1 1 1 1 1 1 1 2 1 2 4 7 45 2 1 3 3 4 3 3 5 43 64 4 3 2 1 1 2 1 1 1 1 1 2 4 3 4 2 1 2 2 1 1 4 37 14 5 2 2 1 1 2 18 3 100 7 1 6 11 3 3 1 3 2 22 14 2 1 1 7 1 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 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 1 1 1 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 10 3 9 3 12 4 27 30 4 18 5 3 1 1 3 1 1 1 1 1 2 1 0 3 6 28 30 9 8 13 4 8 34 33 9 1 1 2 3 4 1 1 1 0 0 1 1 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 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; 1HNMR: 93 92 dd 1H J 51 81 | 76 76 dd 1H J 7 73 | 73 72 td 1H J 51 75 | 72 71 ddd 1H J 7 76 102 | 70 69 m 1H | 42 41 p 1H J 50 | 30 29 m 4H | 26 26 dd 2H J 39 50 | 11 10 pt 1H J 38 57 | 5 4 m 2H | 2 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(Cn1cc(OC(c2ccccc2)c2ccccc2)c(=O)cc1C=O)OC | ir: 2 5 8 5 1 11 27 14 8 10 18 12 9 16 10 11 4 8 15 9 2 6 6 6 9 22 6 3 13 14 19 20 7 27 11 2 7 10 9 4 23 51 26 26 8 9 14 3 4 9 5 1 5 9 5 5 7 9 7 0 4 8 6 16 13 12 14 40 83 33 14 14 15 23 13 7 7 15 15 6 14 21 8 6 10 7 3 4 11 27 26 13 21 10 14 7 16 10 6 7 9 11 3 4 6 4 1 4 8 9 9 17 16 5 3 6 7 6 1 8 10 6 3 11 12 8 5 6 10 5 14 27 10 7 9 51 44 10 2 7 7 11 20 35 20 22 13 6 6 1 6 13 43 19 9 7 5 1 5 7 5 1 3 13 30 1 4 7 4 0 3 7 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 6 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 0 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 5 3 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 6 4 2 3 6 5 2 4 6 5 2 5 10 5 2 8 12 9 11 16 10 31 100 73 30 31 6 16 12 5 2 5 6 4 2 5 6 3 1 4 5 3 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 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 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 6; 1HNMR: 94 93 d 1H J 13 | 75 74 t 1H J 9 | 74 73 m 10H | 66 66 d 1H J 15 | 55 55 s 1H | 46 45 dtq 1H J 16 31 46 | 39 39 dd 2H J 9 45 | 33 33 d 6H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccn2nccc12 | ir: 15 13 11 12 13 13 32 14 17 18 14 13 17 11 6 32 0 34 16 12 12 45 83 26 100 19 16 12 11 13 13 12 26 14 16 13 12 12 13 12 12 12 13 17 14 12 13 25 16 30 48 12 13 16 13 13 22 12 13 13 12 14 12 12 12 12 12 12 12 12 12 12 12 12 14 29 37 38 48 41 16 13 12 13 15 15 13 13 15 13 21 13 12 12 12 15 12 17 16 17 13 12 12 12 15 17 15 13 12 12 12 12 12 12 13 64 12 12 12 12 12 12 13 13 14 13 12 12 12 12 13 14 13 14 12 12 12 13 16 15 16 16 14 14 46 13 19 19 16 15 14 13 16 14 16 12 12 12 12 12 16 14 19 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 12 12 12 20 33 24 17 24 16 13 12 10 25 21 32 20 14 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12; 1HNMR: 92 91 dd 1H J 13 71 | 83 83 d 1H J 33 | 82 81 dd 1H J 14 79 | 72 72 dd 1H J 71 79 | 69 69 d 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC[C@@H]1Oc2ncc(C(=O)O)cc2NC1=O | ir: 1 2 1 1 1 1 2 3 1 2 2 1 2 2 3 7 4 1 16 2 1 18 100 3 2 2 2 1 7 9 4 27 26 5 4 5 8 12 21 6 6 3 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 2 1 3 1 1 1 4 0 1 1 4 0 1 1 1 5 3 1 1 9 5 3 4 5 2 1 1 0 1 2 3 0 4 3 3 3 2 3 1 1 2 1 1 3 1 1 0 2 1 0 1 1 2 2 5 1 1 1 5 1 1 2 1 3 3 3 5 2 3 1 8 41 3 3 2 3 3 10 3 1 1 1 2 1 5 10 14 16 5 2 11 14 6 0 8 24 9 1 19 4 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 1 1 0 1 1 2 2 2 3 4 4 1 6 5 0 0 0 0 0 0 1 2 3 1 1 0 1 1 1 0 0 1 1 3 3 18 22 13 10 4 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 d 1H J 16 | 83 83 d 1H J 16 | 81 81 s 1H | 62 61 t 1H J 63 | 53 52 t 1H J 49 | 40 39 ddd 1H J 48 63 143 | 36 35 ddd 1H J 48 64 143 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCCCC=O | ir: 12 13 13 12 12 14 14 15 24 19 23 15 10 16 25 12 11 7 6 11 8 3 8 4 5 4 5 2 1 3 3 2 2 2 2 2 3 3 4 4 4 5 6 8 12 17 25 18 9 11 6 4 4 5 7 5 10 9 4 4 10 12 19 20 57 34 13 20 42 30 13 16 29 20 19 26 10 11 5 2 4 2 1 2 2 3 1 2 2 4 2 4 7 8 5 6 5 5 3 5 7 4 13 20 24 13 10 13 7 13 14 28 17 17 6 30 12 28 53 23 15 4 6 9 14 8 1 7 8 12 10 5 4 2 1 3 3 2 2 3 5 3 6 3 5 13 21 78 85 91 20 16 7 6 4 5 3 1 3 3 3 1 2 3 2 0 2 3 2 0 2 3 1 0 2 3 2 0 2 3 1 1 2 3 1 0 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 1 2 1 1 2 3 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 3 2 2 3 3 3 3 7 6 8 6 7 19 17 16 7 12 7 11 14 20 99 100 32 14 2 6 6 3 1 5 4 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 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 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 97 97 tt 1H J 9 55 | 35 34 m 4H | 24 23 td 2H J 55 92 | 18 17 ttd 2H J 9 65 93 | 11 11 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)Oc2ccc(CCl)cc2OS(=O)(=O)c2ccc(C)cc2)cc1 | ir: 9 12 16 18 30 15 77 32 42 49 15 52 89 14 16 14 10 8 13 8 6 9 9 10 17 11 9 7 7 8 8 11 11 14 12 8 9 9 8 7 8 13 75 13 23 24 13 8 20 10 8 6 14 54 65 43 11 10 7 5 8 12 8 5 13 99 42 12 28 38 12 9 8 8 8 8 9 11 9 11 11 24 11 22 100 25 30 15 84 20 13 14 0 76 21 6 14 10 8 8 11 11 5 7 10 8 5 6 10 14 7 7 10 7 5 8 11 8 16 20 14 11 13 9 22 68 10 9 11 7 5 8 9 6 5 8 9 6 6 8 9 8 8 10 9 7 25 50 15 30 9 10 10 7 7 9 7 6 6 9 9 12 7 9 7 6 7 9 7 5 7 9 7 5 7 9 7 5 7 9 7 6 7 8 7 6 7 9 7 6 8 8 6 6 8 8 6 6 8 8 7 6 8 8 6 6 8 8 6 6 8 7 6 6 8 7 6 7 8 7 5 7 8 7 5 7 9 7 5 7 8 7 5 7 8 7 6 7 8 7 6 7 8 6 6 7 8 6 6 7 8 6 6 8 8 6 6 8 8 6 6 8 8 6 7 8 7 6 7 10 8 6 7 8 8 6 8 10 8 10 11 9 10 9 14 35 90 57 51 27 15 10 14 10 7 6 8 8 7 7 7 8 7 6 7 8 7 6 8 8 7 7 8 8 6 6 8 7 6 6 8 7 6 6 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 6 6 7 8 6 6 7 8 6 6 7 7 6 6 8 7 6 6 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8; 1HNMR: 78 77 m 4H | 74 73 m 4H | 72 72 d 1H J 83 | 72 71 dt 1H J 8 17 | 71 70 ddt 1H J 9 18 84 | 47 46 t 2H J 9 | 24 24 t 5H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1Cc2c([nH]c3ccccc23)C2(CCC(c3ccccc3)(N(C)C)CC2)C1 | ir: 4 1 2 7 7 5 2 2 3 6 6 5 5 8 2 2 4 3 3 2 2 2 3 3 1 1 1 2 2 9 17 11 11 9 14 6 6 2 1 2 4 52 100 8 4 4 2 1 1 3 1 1 1 2 1 1 2 5 4 1 4 3 3 0 1 2 1 0 12 2 3 4 4 7 7 4 3 4 4 3 2 2 1 8 2 1 1 2 4 1 2 1 2 2 4 4 10 11 9 4 2 3 2 5 4 4 6 6 50 10 5 3 1 3 9 5 8 5 9 4 8 8 3 3 7 5 4 3 4 4 3 4 11 20 26 17 19 11 5 4 4 4 4 5 9 11 24 12 2 1 1 2 2 11 6 9 2 1 1 1 3 5 3 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 1 3 5 3 2 2 3 4 6 9 9 20 16 62 65 21 4 5 2 2 2 3 2 2 1 1 1 1 1 1 1 1 3 1 2 2 5 3 4 15 14 13 5 2 2 4 3 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 s 1H | 75 74 m 1H | 73 72 m 6H | 72 71 m 2H | 28 28 dd 1H J 49 150 | 26 25 dd 1H J 75 150 | 24 24 ddd 2H J 42 70 132 | 23 23 s 5H | 22 21 dddd 4H J 44 71 130 359 | 21 19 m 2H | 19 18 ddd 2H J 42 70 128 | 17 17 dd 1H J 72 124 | 10 9 d 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nccc(Oc3ccc(NC(=O)COc4cccc(Cl)c4)cc3)c2cc1OC | ir: 2 3 4 5 1 3 5 3 1 3 6 8 3 7 5 5 4 5 9 2 3 3 4 3 4 4 6 6 5 7 7 11 5 9 8 19 31 7 8 2 2 4 3 8 4 10 11 17 11 11 35 19 11 20 12 30 80 43 10 8 4 5 3 7 6 3 7 20 40 62 9 7 20 25 7 4 3 3 8 5 4 5 2 1 1 2 2 5 5 5 3 1 4 3 2 2 2 9 3 4 3 3 1 7 31 10 3 2 3 2 1 1 2 2 1 12 10 3 2 2 4 2 2 4 3 6 11 5 3 1 1 1 2 1 1 2 3 6 4 11 33 6 13 29 7 4 9 41 9 26 10 71 31 35 14 22 19 8 25 82 10 2 4 6 2 0 6 5 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 3 2 1 1 2 3 3 2 2 2 1 3 4 4 15 12 32 37 100 42 22 9 8 4 5 3 1 3 4 1 1 2 3 1 0 4 3 2 1 4 13 23 50 24 12 8 4 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 s 1H | 86 85 d 1H J 49 | 77 76 s 1H | 76 75 m 2H | 74 74 s 1H | 73 72 t 1H J 80 | 71 70 m 2H | 69 69 m 5H | 47 47 s 2H | 39 39 s 3H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(=NOC2CCNCC2)CC1 | ir: 5 6 4 5 8 7 6 10 4 4 36 9 4 10 7 5 3 10 3 1 2 2 7 1 1 1 1 1 2 7 2 2 3 2 1 1 1 0 1 1 1 1 1 1 2 3 2 1 22 6 4 7 10 39 17 6 8 12 8 2 1 5 5 1 3 5 2 3 10 3 1 1 1 1 2 7 2 5 5 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 2 2 1 1 1 2 2 2 5 2 3 3 5 4 10 35 9 14 9 6 9 27 42 20 9 10 14 13 5 6 4 12 8 37 27 11 7 4 8 9 9 7 2 1 1 1 1 2 4 3 8 13 10 5 10 37 4 2 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 3 3 3 3 7 4 7 4 4 5 4 5 6 10 46 4 4 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 8 4 5 0 21 100 11 4 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 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1; 1HNMR: 48 48 p 1H J 39 | 41 40 p 1H J 51 | 36 36 m 4H | 31 30 dddd 2H J 25 38 52 136 | 30 29 dddd 2H J 25 38 53 135 | 28 28 m 4H | 20 19 dtd 2H J 25 52 137 | 18 17 dtd 2H J 25 52 137 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCC(C(C)C)C(OCC(=O)O)C1 | ir: 1 4 6 5 8 11 12 12 10 6 6 12 11 25 14 13 4 15 14 10 33 47 83 100 17 9 14 5 3 4 3 1 3 3 2 1 1 2 2 3 2 2 5 4 8 11 7 5 10 2 2 2 5 3 2 3 5 6 2 2 8 10 5 5 5 7 4 5 14 2 3 2 3 7 8 9 19 27 37 77 39 22 8 3 5 3 1 1 3 3 1 1 3 3 4 5 4 8 10 7 10 12 9 15 19 6 8 6 10 4 1 5 7 4 3 4 5 5 5 10 11 12 6 6 5 9 6 14 13 8 5 6 7 3 2 4 3 2 1 2 5 6 10 27 17 11 7 4 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 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 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 4 4 3 4 3 5 5 7 5 5 8 10 10 10 41 49 13 7 2 3 4 1 1 2 3 1 1 39 33 1 2 2 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2; 1HNMR: 42 41 d 1H J 150 | 41 40 d 1H J 150 | 37 37 dt 1H J 50 77 | 21 20 dq 1H J 68 135 | 18 17 ddd 1H J 51 73 134 | 17 16 m 2H | 16 15 ddd 1H J 51 74 134 | 15 13 m 3H | 12 11 dddd 1H J 54 61 77 127 | 9 8 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN(C(C)=O)c1cccc(C(=O)C=CN(C)C)c1 | ir: 5 6 3 3 13 12 8 7 11 7 5 8 5 4 3 3 6 9 15 3 3 4 2 5 7 20 9 4 4 10 20 20 10 3 7 12 21 10 6 6 8 16 15 6 7 22 53 49 3 4 9 11 4 2 6 5 5 1 4 5 5 6 8 5 3 6 15 14 24 19 40 12 9 8 7 6 22 21 27 13 9 5 11 8 9 8 11 4 4 4 48 22 9 31 3 4 4 3 2 4 5 5 18 15 19 16 33 12 6 2 8 4 8 11 5 3 6 4 6 7 5 5 2 4 11 45 10 6 11 4 14 21 16 17 60 7 2 2 2 4 45 11 4 10 20 58 23 100 8 9 8 2 10 3 3 2 9 4 3 0 31 11 11 6 2 2 1 1 1 2 1 1 1 1 1 2 4 6 1 0 1 2 1 0 1 1 0 0 1 1 1 0 1 2 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 2 1 0 8 4 2 1 2 3 2 3 3 4 2 3 7 11 22 10 61 61 47 12 6 5 4 3 2 2 1 1 2 4 2 0 4 35 65 12 3 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 78 m 1H | 77 76 dt 1H J 21 68 | 75 74 m 3H | 64 63 d 1H J 141 | 42 42 d 2H J 26 | 29 29 d 6H J 11 | 27 27 t 1H J 26 | 23 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc2occ(-c3ccccc3)c2c(=O)[nH]1 | ir: 8 7 2 4 6 3 3 5 15 11 7 7 14 8 13 18 10 8 5 5 7 5 2 6 8 3 2 10 10 8 11 17 25 14 5 6 6 11 8 81 41 10 6 22 7 3 4 5 6 3 4 6 7 10 5 5 4 33 15 29 39 6 4 12 4 4 7 6 36 12 8 8 9 5 35 9 6 5 15 9 3 3 4 4 3 22 38 16 4 3 5 4 38 26 5 6 4 3 5 7 6 4 4 4 3 6 9 6 14 29 6 18 10 10 11 13 12 23 15 16 13 7 8 6 7 7 33 15 5 10 4 5 5 2 0 54 40 6 6 3 4 4 8 80 100 24 8 3 3 6 6 15 44 67 14 3 3 6 4 2 4 7 4 1 3 6 4 1 3 6 3 2 3 5 4 11 26 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 3 2 3 5 3 1 3 5 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 3 4 4 3 3 4 4 3 4 6 5 5 4 6 4 4 4 9 6 4 4 5 5 5 7 4 10 21 24 57 85 19 29 28 40 36 10 10 5 1 4 6 6 4 4 5 4 2 6 5 3 3 5 5 3 3 8 29 34 10 6 5 2 3 5 4 2 3 5 5 3 3 5 4 2 3 4 3 2 3 5 3 2 3 5 3 1 3 5 3 1 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 78 78 s 1H | 77 77 m 3H | 75 74 m 2H | 74 73 m 1H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(C(CC2CCOCC2)c2ccc(-c3ccccn3)[nH]2)cc1F | ir: 1 4 7 4 1 2 2 2 2 2 1 2 2 2 2 2 1 1 4 5 1 2 6 6 2 1 3 4 1 1 1 2 2 5 5 2 3 6 27 36 16 3 4 1 1 2 2 5 18 10 8 3 6 19 59 23 11 9 19 8 4 0 1 3 4 4 6 8 9 5 3 3 3 2 7 3 21 4 2 2 3 5 3 3 1 1 2 4 4 2 2 4 13 3 2 3 12 10 6 3 5 3 2 2 2 3 1 5 4 6 4 3 4 3 2 2 5 7 3 4 5 9 14 3 4 4 3 2 3 5 5 4 2 2 5 26 32 11 24 7 2 1 1 1 4 2 4 1 11 5 7 3 4 16 91 30 21 5 3 2 4 0 3 4 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 2 3 2 2 3 2 3 6 21 17 26 100 51 19 21 4 4 2 1 2 3 2 1 1 1 2 1 1 1 2 1 2 3 5 5 2 5 11 42 10 11 4 2 1 1 2 2 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 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 89 89 dd 1H J 17 40 | 81 80 td 1H J 16 71 | 80 79 dd 1H J 14 72 | 78 77 s 1H | 73 73 ddd 1H J 14 40 71 | 73 72 dd 1H J 47 84 | 71 70 m 1H | 69 68 ddd 1H J 7 22 121 | 65 64 q 2H J 76 | 43 42 td 1H J 8 68 | 37 36 ddd 2H J 30 57 110 | 35 34 ddd 2H J 31 58 111 | 25 24 s 2H | 21 20 dt 1H J 69 136 | 19 17 m 4H | 16 16 dtd 2H J 31 60 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2ccccc2C2=NC(C)(C)CO2)c(OC)c1 | ir: 8 4 2 1 1 2 2 4 2 5 4 5 8 9 7 2 6 3 3 1 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 4 3 8 25 13 3 0 2 2 1 1 1 1 1 3 7 8 9 2 2 2 3 1 3 2 2 7 6 18 18 7 3 6 4 2 5 3 1 1 2 4 2 1 1 2 1 0 1 1 2 1 1 1 1 4 2 1 1 1 1 1 1 1 2 2 1 1 2 3 1 2 6 12 3 2 1 2 2 6 15 10 5 5 6 11 2 2 2 4 2 6 2 2 3 5 4 4 7 11 5 6 5 2 25 11 3 2 6 3 23 7 4 2 2 11 3 4 1 1 2 4 1 2 13 13 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 2 1 1 2 1 1 1 1 1 2 4 7 8 9 12 100 37 5 1 3 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 78 dd 1H J 16 72 | 76 75 m 2H | 74 74 m 2H | 69 68 dd 1H J 23 85 | 68 67 d 1H J 23 | 42 41 s 2H | 39 39 s 3H | 38 38 s 3H | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1[nH]cnc1C(F)(F)F | ir: 1 5 4 3 1 1 3 2 6 2 3 1 0 2 3 1 2 4 9 2 0 2 2 1 1 2 2 1 1 2 3 5 1 3 2 0 5 30 6 2 1 2 1 1 1 2 1 0 1 2 6 4 3 3 2 0 2 2 2 1 2 4 2 1 2 6 3 2 9 3 5 1 2 2 1 1 2 8 2 3 13 37 10 3 4 4 2 8 86 100 4 8 2 10 10 4 9 12 4 44 21 50 28 4 6 4 0 30 17 23 20 2 3 2 1 2 18 19 19 8 3 31 5 12 31 8 3 3 2 1 1 2 2 2 1 2 2 3 7 4 4 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 4 4 4 2 4 3 1 2 3 3 5 4 10 2 20 10 2 24 2 2 3 19 2 19 55 18 37 35 6 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 77 76 d 1H J 51 | 48 48 d 2H J 48 | 37 36 t 1H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc(Nc2ncnc(/C=C/c3ccc4c(cnn4C4CCCCO4)c3)n2)cc1 | ir: 5 5 4 4 4 4 6 11 12 10 5 7 8 13 7 15 10 7 11 14 17 7 7 5 9 5 4 9 6 4 7 4 4 5 6 3 4 4 4 4 4 6 4 3 4 4 5 3 5 5 7 7 13 16 28 86 61 19 6 6 4 4 5 9 4 6 10 12 4 3 4 4 4 3 4 8 17 12 16 7 4 3 3 3 3 5 5 6 5 4 6 10 7 3 9 5 5 9 6 11 6 4 11 9 13 12 8 3 6 5 10 4 90 9 6 4 5 4 4 8 4 9 6 7 8 4 5 10 13 4 5 5 5 6 7 5 4 3 4 4 12 5 7 14 100 14 9 77 14 3 4 10 41 21 18 61 62 14 6 0 2 7 6 3 49 3 4 8 3 3 3 2 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 3 4 4 4 3 5 5 7 11 9 19 40 16 7 6 5 4 3 4 4 3 3 3 3 3 3 3 3 4 4 5 4 5 4 7 7 43 65 26 8 6 4 5 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 85 85 d 2H J 66 | 81 80 m 2H | 77 76 dq 2H J 14 73 | 76 76 ddd 1H J 7 22 85 | 74 73 m 2H | 73 72 m 3H | 59 59 t 1H J 25 | 39 38 ddd 1H J 32 50 104 | 38 37 ddd 1H J 32 49 104 | 24 24 dddd 1H J 25 55 80 145 | 21 19 m 2H | 18 17 m 1H | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)NC(=O)[C@@H](C)NC(=O)CNC(=O)CCCC=C2 | ir: 2 1 2 2 2 1 2 2 2 4 3 3 4 4 4 10 7 7 2 7 6 3 3 4 5 7 2 2 3 4 3 6 9 13 16 20 22 51 12 5 8 7 5 3 4 3 4 3 5 6 9 4 6 6 3 3 14 2 2 2 1 2 3 1 2 4 5 2 7 16 3 2 3 3 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 1 1 3 6 2 3 4 2 4 3 2 3 4 9 2 4 4 4 6 10 7 14 10 17 15 7 4 7 4 13 5 6 3 5 1 9 10 5 5 5 2 2 1 1 1 2 4 4 2 4 2 7 21 34 100 8 15 70 9 4 4 5 13 2 1 2 3 1 1 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 0 0 1 0 1 1 0 0 0 1 1 2 1 2 1 2 2 4 1 1 2 2 4 6 11 10 19 19 8 8 4 1 1 1 1 1 1 2 1 1 1 1 1 1 1 4 2 1 7 8 20 39 63 15 16 6 3 3 3 4 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 96 96 s 1H | 74 74 d 1H J 81 | 73 73 d 1H J 21 | 73 72 dd 1H J 7 84 | 67 67 m 1H | 66 66 dd 1H J 21 83 | 62 62 t 1H J 63 | 59 58 dtt 1H J 9 57 96 | 45 45 dq 1H J 58 81 | 39 37 m 2H | 38 38 s 3H | 23 22 m 4H | 18 17 m 2H | 13 13 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cc(C=O)ccc2Cl)cc1 | ir: 3 3 2 4 9 4 3 4 7 4 2 4 5 2 2 7 6 5 6 7 7 3 5 4 3 1 1 2 3 2 2 4 4 3 2 3 5 2 4 5 2 1 2 3 3 2 2 4 4 5 9 22 50 69 34 84 31 4 14 15 11 6 6 13 4 3 5 12 17 21 6 7 12 2 3 5 1 2 4 3 1 1 3 3 2 1 6 9 5 4 3 3 7 6 5 3 1 6 16 6 2 2 3 3 16 19 8 2 0 2 3 2 0 2 4 3 2 3 4 2 0 3 4 9 12 37 6 4 2 2 3 1 1 3 4 2 4 17 21 7 2 3 5 16 40 16 15 11 25 18 9 5 22 8 5 25 14 4 3 1 3 6 2 2 2 3 2 1 1 3 2 0 2 2 1 0 2 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 3 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 2 4 2 2 1 2 3 2 2 2 3 2 4 4 7 7 24 100 82 56 47 12 9 6 0 5 4 2 1 2 3 2 1 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 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 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0; 1HNMR: 80 80 d 1H J 22 | 78 77 dd 1H J 21 85 | 76 76 d 1H J 85 | 74 74 m 2H | 70 69 m 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C)c2c1C(=O)CC2c1ccccc1 | ir: 3 2 1 2 5 14 1 3 7 2 0 2 5 2 1 3 3 1 14 6 4 4 1 3 4 8 1 3 3 1 6 25 5 3 7 6 3 1 2 5 18 7 14 4 3 3 2 3 2 0 2 6 18 16 3 2 3 2 2 6 6 3 4 2 2 1 3 7 12 8 5 4 2 2 2 3 2 2 9 5 2 2 5 4 2 1 3 5 26 2 3 6 2 1 2 3 2 4 4 2 1 2 4 11 4 3 3 3 3 4 1 22 2 2 4 3 4 11 6 2 1 3 9 5 6 4 3 2 3 3 4 5 1 2 3 13 10 3 2 2 1 5 13 54 33 7 7 3 2 1 66 6 23 51 2 1 2 3 2 5 5 2 2 1 2 3 2 1 1 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 2 2 2 4 6 5 5 4 6 6 5 6 26 26 27 100 32 7 7 8 4 2 3 4 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 73 72 m 4H | 73 72 m 2H | 71 70 dq 1H J 11 90 | 44 44 t 1H J 60 | 32 31 dd 1H J 60 157 | 29 28 dd 1H J 60 157 | 24 24 d 3H J 11 | 23 23 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(/C=C/C(=O)Nc2ccn(Cc3ccc(C(C)(F)F)o3)n2)c1OC | ir: 3 2 3 3 4 3 3 4 6 16 4 5 3 2 2 3 7 6 2 3 4 5 2 3 4 3 3 7 3 2 2 3 2 2 4 3 2 1 2 15 5 3 5 11 13 22 9 14 26 12 14 64 15 4 11 20 9 24 27 4 10 8 4 21 6 4 3 3 4 7 4 3 4 3 4 2 6 8 4 16 33 24 9 4 2 4 7 4 2 2 4 9 17 7 5 21 8 7 8 6 4 5 6 14 16 4 5 4 1 4 5 3 0 26 17 5 7 4 10 3 4 4 3 3 4 10 9 8 11 11 8 8 4 7 6 5 5 13 11 16 13 10 18 6 3 4 13 29 38 13 15 33 10 39 15 25 34 78 11 4 3 2 5 2 3 5 14 6 2 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 4 2 3 3 2 2 3 3 2 3 3 3 8 12 9 19 27 12 64 46 25 61 28 20 5 7 4 4 2 3 3 1 3 2 3 2 2 2 3 3 13 95 100 27 6 5 2 2 2 1 2 2 2 2 2 2 1 2 2 1 2 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 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 98 97 s 1H | 77 76 dd 1H J 7 161 | 75 74 dt 1H J 8 31 | 73 72 m 1H | 72 71 m 2H | 69 68 dt 1H J 9 34 | 67 67 d 1H J 161 | 65 64 dt 1H J 26 35 | 63 63 d 1H J 31 | 53 52 d 2H J 9 | 39 38 s 6H | 24 24 s 1H | 23 23 s 1H | 23 23 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCNC(=O)c1ccccc1O | ir: 3 5 11 9 3 5 5 4 1 4 7 6 3 4 4 6 3 4 5 3 2 3 4 6 5 7 7 4 4 5 12 17 21 25 11 5 5 5 5 9 14 63 68 37 12 30 22 11 23 21 18 5 10 19 17 5 12 15 18 5 8 9 4 3 6 7 8 4 5 11 9 7 20 71 44 86 30 11 39 15 36 37 16 6 25 77 12 7 3 3 3 3 4 4 4 4 6 5 2 3 4 3 3 3 4 3 2 3 5 5 9 5 9 6 4 4 5 4 3 6 9 12 15 12 8 14 9 10 9 8 10 26 33 49 18 12 15 15 24 10 7 8 9 13 27 65 91 36 31 2 2 5 15 8 3 20 17 3 3 4 22 0 3 6 3 0 4 7 3 0 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 3 2 3 3 2 2 3 3 2 2 4 4 2 3 4 4 2 3 4 3 2 3 4 4 2 3 4 3 4 4 4 3 3 3 3 4 8 9 10 15 30 21 17 5 5 6 4 9 74 75 18 8 4 6 18 25 38 8 4 5 10 21 93 100 18 38 52 23 8 11 8 1 2 5 5 2 2 5 4 1 2 5 4 2 3 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4; 1HNMR: 75 75 dd 1H J 16 79 | 74 73 m 2H | 73 73 td 1H J 15 80 | 70 69 dd 1H J 15 84 | 35 35 dt 2H J 40 50 | 31 30 tt 2H J 40 63 | 18 18 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(NC(=O)N=C2NC(=O)CN2C)cn1 | ir: 7 3 3 8 15 10 5 3 2 2 2 2 2 2 2 3 3 2 3 3 5 3 6 11 4 2 2 4 5 5 10 19 12 16 50 37 20 31 28 12 7 4 5 4 5 4 4 4 6 7 29 12 29 13 10 4 5 8 4 4 2 1 4 5 2 2 2 2 2 2 9 3 3 2 2 3 2 6 13 7 2 1 3 2 1 3 7 4 12 2 2 2 2 1 2 2 3 2 2 2 2 5 5 9 7 4 5 8 2 2 3 10 2 2 8 11 4 2 3 3 3 12 6 15 4 7 3 3 4 3 2 2 5 5 2 6 9 41 5 9 6 5 31 8 6 4 4 2 5 6 25 86 12 14 5 4 3 3 9 68 72 12 9 1 2 3 2 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 2 1 1 2 2 1 2 3 7 6 3 9 14 6 8 4 4 2 3 2 2 1 2 2 1 1 3 2 2 1 2 3 3 13 50 96 100 22 7 2 2 2 4 3 2 1 2 2 1 1 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 98 98 s 1H | 97 96 s 1H | 85 85 d 1H J 20 | 79 78 dd 1H J 20 84 | 69 68 d 1H J 84 | 41 40 s 2H | 40 39 s 3H | 31 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1 | ir: 1 5 2 3 3 4 4 3 1 4 2 3 5 2 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 7 1 1 2 1 1 3 7 14 27 9 4 3 1 1 1 1 1 3 2 3 10 34 4 3 1 2 1 4 1 1 2 1 15 18 25 5 7 9 11 2 10 10 5 3 5 1 1 1 1 1 2 1 4 2 1 2 1 1 1 2 2 7 4 2 3 1 0 1 1 1 1 1 4 6 5 2 3 6 11 3 3 2 2 3 3 2 3 1 2 2 2 2 1 2 2 1 1 1 1 1 1 3 2 1 1 1 6 3 8 17 12 7 2 1 1 13 11 13 8 8 3 2 1 0 1 1 1 2 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 0 0 1 1 1 1 1 1 0 2 3 3 0 1 2 2 0 3 10 12 1 15 100 42 7 3 0 1 2 1 1 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 71 71 tt 1H J 14 75 | 70 69 m 4H | 69 68 m 2H | 66 66 dd 1H J 23 87 | 64 64 d 1H J 23 | 48 48 t 1H J 57 | 43 41 m 4H | 42 41 t 2H J 64 | 30 29 dddd 1H J 8 60 88 149 | 29 28 dddd 1H J 9 61 88 151 | 24 23 ddt 1H J 59 88 139 | 23 22 p 2H J 65 | 22 21 ddt 1H J 58 86 141 | 11 10 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)C#Cc1ccccc1C(C)OC[C@H]1CO1 | ir: 2 10 4 2 1 2 4 3 3 4 4 2 3 9 2 2 0 1 1 1 4 2 2 1 0 1 1 0 0 2 3 3 5 7 6 8 8 5 5 2 8 32 25 13 8 10 6 3 1 0 1 2 1 1 1 2 1 1 1 1 2 1 3 5 4 2 3 10 8 1 3 2 2 5 6 12 5 7 8 1 1 1 3 1 3 2 1 1 2 2 9 10 7 7 10 5 1 1 2 1 17 17 2 1 2 1 1 3 1 1 1 2 8 2 1 1 3 5 10 7 5 2 5 3 2 2 2 4 4 1 1 1 1 1 2 5 14 7 2 21 30 30 38 19 28 12 14 3 6 17 4 0 1 1 1 1 1 2 3 2 1 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 2 1 1 1 1 1 1 1 2 4 11 4 3 11 13 14 9 56 100 1 7 2 1 1 2 1 0 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 0 0 0 0 0 0 0; 1HNMR: 76 75 m 1H | 74 73 m 1H | 73 73 td 2H J 13 72 | 49 49 m 1H | 38 37 m 3H | 36 35 dd 1H J 41 113 | 32 32 qd 1H J 27 40 | 28 27 dd 1H J 26 77 | 25 25 dd 1H J 37 77 | 15 15 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC12NC(Cc3cc(O)ccc31)c1ccccc12 | ir: 4 1 0 9 10 7 1 3 5 5 3 4 2 2 5 2 2 2 6 6 2 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 2 2 1 1 3 12 9 2 3 38 65 26 7 2 1 5 13 13 5 2 8 36 32 8 2 3 2 1 2 10 38 14 4 1 11 27 2 4 2 1 3 8 13 33 49 19 5 2 4 9 2 2 3 5 5 1 5 22 15 7 8 9 5 1 2 6 16 4 2 2 4 23 10 3 2 5 8 5 3 4 6 11 9 6 6 11 6 9 7 11 14 14 2 6 7 1 1 1 1 4 18 30 2 3 2 1 5 3 1 1 1 2 7 5 27 3 6 1 2 1 1 1 1 1 2 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 8 5 12 26 32 4 2 2 2 0 11 16 4 1 1 1 1 1 1 1 1 3 100 32 2 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 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; 1HNMR: 74 73 m 3H | 72 72 ddd 1H J 36 51 73 | 71 70 d 1H J 83 | 69 69 s 1H | 67 66 dd 1H J 22 82 | 66 65 dt 1H J 8 21 | 43 42 m 1H | 37 36 d 1H J 53 | 32 32 ddd 1H J 8 39 147 | 30 29 ddd 1H J 8 39 147 | 20 19 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)N1CCC(N2CCCCC2)CC1 | ir: 1 28 7 9 25 28 4 3 2 7 4 2 17 4 4 2 8 14 7 2 1 3 9 8 33 36 48 17 23 6 3 3 2 7 57 9 28 2 1 2 3 1 2 2 2 1 2 2 3 5 8 0 1 8 9 32 7 9 15 6 10 3 7 1 1 3 2 3 3 4 2 12 19 7 5 3 3 2 2 1 4 3 6 100 25 6 20 10 26 5 3 20 13 7 15 3 6 6 13 42 12 6 23 10 5 8 6 8 13 56 55 43 25 51 66 18 7 7 16 20 7 6 15 11 14 8 6 8 12 18 20 14 19 17 9 6 13 14 16 5 3 11 8 16 96 17 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 3 4 14 31 23 8 9 8 6 7 6 5 14 71 9 6 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 37 ddd 2H J 55 82 126 | 34 34 ddd 2H J 55 82 126 | 26 25 m 5H | 19 18 ddt 2H J 55 82 120 | 16 15 m 6H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(CBr)n1 | ir: 1 1 1 1 4 5 1 1 1 1 1 2 1 1 1 1 1 1 4 4 2 1 1 1 1 1 1 1 1 2 3 17 10 5 6 8 2 1 1 0 1 2 1 0 2 7 32 100 20 3 2 2 1 0 1 2 1 1 1 2 1 0 1 4 5 1 1 1 1 0 1 1 1 0 1 1 1 1 10 2 11 4 3 1 1 1 1 1 1 1 1 7 7 1 1 1 1 1 2 1 1 0 1 1 0 1 1 5 4 2 0 1 1 1 1 1 1 1 1 2 5 3 1 1 1 1 0 2 1 7 12 2 1 1 2 4 8 6 44 12 2 1 2 1 35 7 1 1 1 0 1 2 2 1 7 18 3 2 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 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 1 1 0 0 1 0 0 1 1 1 1 1 1 3 4 2 1 1 1 2 3 2 4 4 3 36 48 1 2 4 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 0 0; 1HNMR: 76 75 t 1H J 76 | 73 72 dq 1H J 10 73 | 68 67 dd 1H J 12 80 | 46 46 d 2H J 7 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCOC(=O)c1cc(OC)c(OCC#C)c(OC)c1 | ir: 4 9 10 14 13 9 9 9 4 5 6 5 2 3 8 3 5 4 4 4 5 4 8 10 13 1 1 2 2 3 5 3 2 2 2 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 2 3 6 4 6 3 10 8 6 9 5 8 6 4 29 63 100 22 12 3 12 13 9 5 11 20 22 13 5 3 2 2 2 2 1 1 1 2 1 1 1 1 1 1 2 2 7 3 2 1 1 1 2 2 2 5 3 11 3 5 6 3 1 2 4 7 11 14 4 4 3 2 0 9 13 10 10 2 1 2 2 1 1 2 2 2 2 22 3 1 1 3 3 15 51 5 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 7 2 2 1 1 1 1 1 1 1 1 1 3 9 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 2 2 1 1 2 3 2 1 1 1 1 2 2 2 2 7 4 13 37 26 4 4 2 1 2 2 2 2 2 1 1 1 2 2 15 12 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; 1HNMR: 73 73 s 2H | 50 50 d 2H J 24 | 48 48 d 2H J 26 | 39 39 s 5H | 27 26 t 1H J 25 | 25 25 t 1H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc(N)sc1C(C)C | ir: 13 22 30 22 21 17 16 19 12 6 5 5 7 10 8 4 8 4 8 3 5 5 5 3 3 6 2 4 5 4 3 5 1 3 3 2 3 2 4 2 3 2 3 3 3 2 2 2 1 5 2 1 2 3 2 2 2 2 6 3 3 3 3 6 3 4 2 2 2 2 1 2 3 4 6 6 7 5 5 6 8 5 2 3 4 6 7 3 10 4 3 5 5 3 3 4 4 3 4 3 3 2 1 2 6 5 4 5 3 4 2 5 3 4 5 3 5 3 3 4 3 2 1 2 5 2 2 3 2 1 0 2 2 1 1 2 3 0 1 3 8 32 34 3 2 2 2 3 4 3 6 64 100 75 15 5 4 3 2 2 2 1 1 2 1 1 15 10 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 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 3 2 1 2 1 2 1 2 2 3 4 4 6 3 7 8 2 1 1 2 2 1 1 2 1 1 1 2 1 1 3 3 4 5 5 14 88 76 10 21 16 20 11 12 19 16 49 33 45 19 13 12 9 13 7 18 16 15 6 7 1 2 3 3 5 2 2 2 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 62 62 s 2H | 44 43 q 2H J 64 | 33 32 p 1H J 69 | 14 14 d 6H J 68 | 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. |
O=C(O)C1CCCN(C2CCC(c3ccccc3)CC2)C1 | ir: 1 1 3 2 5 3 2 1 1 1 6 5 2 4 1 3 3 2 2 4 14 81 10 4 5 4 1 2 1 1 6 4 3 2 1 1 1 2 2 2 7 12 1 1 1 1 1 2 2 1 1 3 1 2 1 1 2 1 1 1 1 3 1 2 1 1 2 2 2 3 2 1 2 2 1 3 6 4 6 10 3 2 4 3 3 3 4 2 4 8 2 2 1 2 1 2 2 3 3 3 4 2 2 2 1 2 2 2 2 2 2 4 5 2 4 2 1 2 2 2 1 1 2 2 2 1 1 1 2 3 2 2 7 3 4 10 7 3 2 2 1 7 5 17 5 4 2 2 2 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 2 7 4 4 4 12 5 2 2 1 1 2 1 0 100 41 11 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; 1HNMR: 73 73 ddd 2H J 14 66 78 | 73 72 m 3H | 33 32 dd 1H J 52 114 | 30 29 dd 1H J 52 114 | 28 27 m 2H | 27 26 m 2H | 26 25 tt 1H J 52 64 | 20 19 dddd 2H J 53 62 79 133 | 20 19 m 1H | 19 15 m 8H | 15 14 ddt 2H J 55 79 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccccc1Oc1ccc(Br)cc1N | ir: 5 6 5 9 31 16 18 12 22 5 4 8 6 4 4 4 8 34 3 5 4 3 3 4 3 2 4 3 2 3 2 3 2 2 3 4 5 5 2 9 4 8 34 29 4 8 5 0 3 5 3 2 5 41 48 14 3 6 3 3 3 3 5 3 5 12 23 11 4 4 7 3 3 4 6 8 7 4 3 3 4 3 4 3 9 5 2 2 3 4 17 6 3 3 2 2 2 2 2 2 4 3 4 2 3 2 5 2 2 2 2 2 2 2 1 3 6 3 2 3 4 3 3 3 3 2 2 3 3 4 4 3 4 3 2 3 3 4 3 3 3 3 3 4 7 3 4 3 15 15 15 13 9 6 8 25 45 16 3 6 6 9 4 5 3 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 1 2 2 2 2 2 3 2 2 3 3 3 1 3 4 3 6 6 9 10 48 42 5 4 4 2 2 2 2 2 2 2 2 2 2 2 2 3 9 100 4 2 2 2 2 2 2 2 3 5 11 72 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 73 73 m 2H | 72 71 dd 1H J 22 90 | 71 70 td 1H J 11 73 | 70 70 dd 1H J 13 72 | 70 69 d 1H J 21 | 68 68 d 1H J 90 | 47 47 s 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.