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CCOC(=O)c1c(C)nn2c(-c3ccc(Cl)cc3Cl)coc12 | ir: 0 1 1 1 0 1 2 1 1 1 3 3 3 2 3 1 0 1 0 0 1 1 0 0 0 0 0 0 0 1 4 9 23 27 5 3 5 1 1 3 1 3 2 0 0 0 0 0 0 0 2 1 1 2 23 7 1 0 1 1 1 0 0 1 0 0 13 9 3 14 6 3 1 3 6 2 0 0 0 0 3 1 1 1 1 1 19 2 10 2 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 2 5 2 1 0 1 1 1 1 4 15 9 1 3 1 0 1 1 1 0 0 0 2 1 1 0 2 1 1 0 0 0 0 4 2 0 0 2 8 10 1 1 5 1 8 44 53 100 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 1 1 1 2 1 1 2 5 8 2 7 7 7 0 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 s 1H | 78 77 d 1H J 80 | 75 75 d 1H J 21 | 74 73 dd 1H J 21 80 | 44 43 q 2H J 64 | 28 28 s 3H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ncc2[nH]c3ccc(N)c(Br)c3c2n1 | ir: 16 22 60 40 77 44 22 27 16 13 8 8 8 14 75 39 9 5 3 4 7 9 11 5 6 2 4 26 6 14 14 5 5 3 3 5 7 3 5 7 4 2 3 4 5 1 3 9 6 2 6 11 12 65 22 58 20 5 5 3 4 5 4 3 4 6 3 3 2 3 3 4 4 3 4 4 5 6 6 3 3 3 3 23 7 14 5 3 5 3 4 3 3 3 7 4 2 3 22 12 3 4 2 13 2 3 3 10 12 7 8 48 0 5 6 6 2 9 6 3 1 3 4 3 7 4 40 3 3 4 5 2 20 20 4 2 2 3 6 5 58 7 9 3 2 5 3 3 7 40 6 1 7 17 93 23 100 35 7 10 30 6 18 4 3 2 2 3 2 2 3 2 2 2 2 2 2 3 2 2 2 3 3 2 3 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 2 2 4 5 5 3 4 3 2 4 11 9 2 12 22 11 3 5 5 2 2 4 5 2 2 3 4 2 1 3 4 2 4 33 4 2 4 4 6 7 57 11 8 29 19 85 6 4 4 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 91 91 s 1H | 75 75 d 1H J 70 | 70 69 d 1H J 70 | 45 44 q 2H J 64 | 42 41 s 2H | 14 14 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1 | ir: 10 7 8 12 16 14 11 10 10 8 7 8 5 9 15 17 14 13 7 4 3 3 2 4 4 10 3 6 4 4 7 4 5 8 6 6 9 7 14 7 17 8 6 11 4 6 6 2 13 11 5 15 39 24 9 9 10 15 13 13 5 1 2 3 1 1 2 5 6 20 10 4 3 2 3 9 5 8 4 2 3 2 3 5 3 4 7 22 21 3 9 15 3 3 4 4 3 4 6 6 5 4 7 12 7 8 9 13 23 5 9 7 2 4 5 16 12 3 5 7 15 8 20 6 7 7 4 4 7 8 6 3 1 3 7 11 3 2 2 2 36 20 6 9 5 4 3 2 14 18 6 12 3 3 2 0 1 8 8 7 1 3 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 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 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 2 1 1 1 1 1 1 2 4 2 2 2 1 1 2 2 1 2 2 2 3 4 7 23 21 6 23 46 53 15 4 2 1 1 3 2 1 1 1 2 1 1 1 2 1 1 2 2 1 2 2 3 6 36 100 14 7 3 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 m 2H | 77 77 s 1H | 74 73 dt 2H J 9 85 | 73 72 m 2H | 73 72 s 3H | 72 72 dd 1H J 13 82 | 71 70 dd 1H J 74 81 | 68 67 dd 1H J 11 73 | 46 46 t 2H J 8 | 45 45 s 2H | 39 39 s 3H | 30 30 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(CCO)C(=O)O | ir: 1 2 2 1 1 1 1 3 1 2 3 1 6 2 1 4 4 10 8 10 6 16 48 16 3 3 4 1 1 1 1 1 1 2 1 1 2 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 4 26 10 5 2 2 1 3 5 4 1 3 4 1 0 1 2 4 2 3 3 7 13 31 10 11 8 2 2 2 3 2 3 5 6 21 4 7 14 3 3 2 2 2 1 0 1 1 1 1 0 1 2 2 1 1 1 1 0 1 0 1 1 0 1 2 6 6 10 4 2 2 2 3 2 6 21 29 12 6 1 3 6 2 1 1 2 2 10 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 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 1 0 0 0 0 1 1 0 1 1 1 0 1 1 1 1 1 3 2 1 1 1 1 1 1 3 16 4 6 3 86 74 1 2 3 9 5 5 10 5 7 11 6 79 100 10 3 5 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 98 s 1H | 64 64 d 2H J 62 | 38 37 m 2H | 37 36 ddt 1H J 54 62 121 | 30 29 t 1H J 62 | 22 21 ddt 1H J 53 62 148 | 20 19 ddt 1H J 53 62 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccccc1)C1(CCCCBr)c2ccccc2-c2ccccc21 | ir: 3 1 3 1 1 0 0 7 2 6 1 0 1 0 0 1 1 0 1 4 1 1 0 1 1 1 2 4 2 13 4 8 2 1 2 5 8 11 10 29 14 20 100 34 10 2 2 1 3 3 2 1 0 0 0 1 1 3 1 1 0 1 2 1 1 1 1 1 3 3 1 0 3 22 6 1 1 2 3 2 1 4 4 2 1 0 1 1 0 0 1 1 2 1 1 2 1 1 1 1 1 2 1 20 6 5 4 2 1 3 2 4 5 2 1 1 1 2 6 4 3 2 2 1 1 1 1 2 1 1 1 1 1 1 4 23 6 4 3 8 20 3 3 1 2 2 17 54 8 2 12 4 4 11 5 1 1 2 1 1 8 2 2 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 3 2 2 1 1 1 1 2 3 2 6 4 17 24 83 23 8 3 6 1 1 1 1 2 2 1 1 0 0 1 1 1 0 1 1 2 2 6 19 17 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 dd 1H J 17 66 | 76 76 s 2H | 76 75 m 2H | 75 74 m 6H | 72 71 tt 1H J 11 68 | 71 71 m 2H | 34 34 t 2H J 41 | 23 22 t 2H J 76 | 19 18 ttd 2H J 7 41 74 | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(c(C(C)(C)C)c1)OC(=O)C2O | ir: 5 5 7 6 10 9 5 6 2 3 5 3 1 4 5 3 3 4 6 4 4 5 3 1 1 3 3 2 2 4 3 1 2 5 3 1 1 5 4 5 8 10 3 1 2 4 3 4 3 3 2 1 2 4 3 0 2 3 2 1 4 9 20 16 11 5 2 3 4 3 4 8 13 6 1 1 3 4 2 2 6 6 5 10 34 22 31 12 65 65 27 16 16 26 20 7 9 6 4 14 60 6 4 3 2 2 2 2 3 2 1 2 3 2 6 5 11 16 17 5 8 4 4 5 5 2 2 4 3 4 4 6 5 2 2 2 3 1 9 8 3 1 2 5 13 76 2 3 4 5 1 3 2 1 1 2 2 1 1 2 2 1 3 4 3 1 2 3 2 0 1 3 2 0 2 3 1 0 2 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 0 1 2 2 0 1 2 2 0 1 3 2 1 1 2 2 0 1 3 1 0 1 3 1 0 1 2 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 6 3 4 2 3 3 2 2 5 4 2 9 9 6 9 15 25 7 28 15 6 6 3 3 9 27 100 24 1 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 73 73 m 1H | 71 71 d 1H J 25 | 53 53 dd 1H J 7 48 | 53 53 d 1H J 48 | 23 23 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC1(C=O)CC=CCC1 | ir: 3 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 3 3 7 5 4 5 2 3 4 4 4 4 3 6 43 59 35 6 4 4 8 5 3 4 6 9 1 2 3 3 4 2 8 8 5 6 4 4 8 3 4 3 3 9 4 5 5 4 6 3 1 6 19 100 43 14 11 5 5 5 5 3 4 5 4 3 7 11 10 6 8 4 8 4 10 9 8 6 12 4 9 8 12 2 6 6 14 20 18 11 28 11 3 2 4 4 4 4 4 13 6 0 30 10 4 3 2 4 3 6 5 9 4 7 5 6 4 6 7 12 29 42 28 30 14 4 6 5 8 6 6 4 11 31 12 4 5 46 5 4 2 3 4 5 2 2 3 2 2 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 4 2 3 4 3 9 12 6 7 12 15 24 11 19 46 57 83 29 12 10 7 8 27 14 12 5 5 7 4 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 97 97 h 1H J 9 | 60 59 dddd 1H J 10 21 108 162 | 57 56 m 2H | 52 51 dd 1H J 24 163 | 50 50 dd 1H J 24 110 | 26 25 dddt 1H J 10 19 35 154 | 23 22 m 2H | 22 20 m 2H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(CI)CCCN(C(=O)OC(C)(C)C)C1 | ir: 3 8 14 11 7 8 11 10 13 28 24 45 33 30 15 5 8 4 2 2 2 2 1 3 6 2 3 1 2 2 2 2 2 7 2 2 2 2 11 13 5 1 2 1 3 2 1 1 4 10 15 10 4 3 2 1 2 4 5 3 3 6 8 1 2 2 2 1 2 2 3 4 4 5 5 7 10 8 1 1 1 2 2 4 2 2 1 3 23 9 2 4 11 27 9 3 4 3 4 3 5 3 3 4 7 7 6 9 7 12 32 26 31 14 5 12 12 9 21 17 9 35 6 32 13 11 15 14 9 25 24 16 13 11 5 6 6 7 10 3 3 5 2 10 33 74 4 5 5 3 28 93 1 6 3 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 2 2 3 3 5 1 4 5 6 8 10 12 4 6 9 5 6 39 100 21 6 7 4 4 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 42 41 m 2H | 40 40 d 1H J 121 | 38 37 d 1H J 119 | 36 36 m 2H | 35 34 m 1H | 34 33 d 1H J 110 | 21 20 m 1H | 20 19 ddtd 1H J 37 52 64 165 | 19 18 m 2H | 15 14 s 8H | 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. |
O=S(=O)(c1ccc(F)cc1)c1cc(CO)ccc1OCc1ccccc1 | ir: 1 1 1 1 1 3 5 4 6 6 2 6 2 7 23 9 4 3 1 1 1 1 1 3 2 1 0 1 1 1 4 2 12 8 3 2 2 2 2 6 20 3 2 1 3 1 2 2 2 1 2 3 3 14 20 20 2 1 2 1 1 2 3 2 11 3 8 4 5 3 3 1 1 1 1 2 1 2 3 2 6 11 39 13 10 19 12 32 8 11 7 5 2 2 2 1 7 5 5 3 2 3 1 1 0 0 0 1 0 0 0 0 0 1 1 1 1 1 4 1 2 1 3 3 7 2 1 1 1 1 1 0 0 1 1 7 2 1 0 1 3 6 3 5 3 1 9 6 2 7 3 2 1 2 3 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 1 3 8 15 100 24 6 4 3 1 2 1 6 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 78 78 dt 1H J 9 19 | 74 73 m 7H | 72 72 ddt 1H J 9 20 88 | 71 70 d 1H J 88 | 51 50 t 2H J 8 | 47 47 dt 2H J 8 56 | 27 27 t 1H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C1CC(=O)C(c2ccccn2)C(=O)C1 | ir: 2 3 1 6 12 4 12 3 3 2 4 7 11 12 7 4 7 4 28 5 3 3 10 15 7 1 5 2 1 1 1 1 4 4 3 0 1 5 20 18 7 0 1 2 1 1 1 2 10 3 2 4 19 47 7 2 3 2 1 1 1 1 7 4 14 9 2 0 2 6 9 1 2 1 1 0 1 3 8 46 4 5 5 2 1 1 1 1 3 14 22 3 2 2 1 1 1 2 1 2 3 2 3 3 4 8 6 4 5 3 2 1 2 2 6 3 3 3 5 14 10 9 3 4 4 2 1 2 3 1 1 2 5 3 10 37 43 4 7 74 16 6 6 11 31 100 50 11 5 11 3 4 2 9 7 2 10 10 2 2 1 1 1 1 1 1 1 0 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 0 1 1 1 1 1 1 3 3 2 2 3 4 6 6 4 8 9 4 8 22 9 2 6 18 35 7 2 4 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 1; 1HNMR: 87 86 dd 1H J 17 44 | 78 77 m 1H | 76 75 ddd 1H J 13 44 71 | 74 73 m 1H | 46 45 s 1H | 29 28 dd 2H J 79 158 | 26 25 dd 2H J 79 157 | 23 22 m 1H | 17 16 dhept 1H J 66 75 | 9 8 dd 6H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OC(=O)C(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1 | ir: 3 2 2 5 15 4 3 2 2 7 4 3 2 3 3 7 5 2 2 2 3 6 6 2 2 4 2 2 3 3 6 3 13 15 8 8 6 3 3 3 24 37 27 6 2 1 2 2 2 1 2 2 4 2 2 3 2 2 2 2 2 1 3 4 3 8 2 4 3 4 9 5 5 3 3 2 2 4 5 4 10 4 3 3 2 1 2 2 1 1 2 2 2 2 3 5 2 2 3 3 2 2 4 5 6 5 4 5 2 3 8 12 12 5 9 17 5 3 7 5 3 3 3 3 4 5 9 4 5 5 4 3 1 5 11 31 6 4 3 1 1 6 21 9 8 100 0 13 8 0 1 4 3 8 2 3 2 0 1 3 4 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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 2 2 3 3 2 2 3 3 4 11 7 5 5 16 10 12 64 31 6 5 3 2 2 3 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 72 m 16H | 34 33 t 1H J 65 | 29 29 t 2H J 60 | 21 20 m 2H | 19 18 m 2H | 18 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(-c2cnc(SC)nc2)cc(Br)c1C | ir: 4 3 4 5 3 4 3 3 3 3 3 3 2 3 3 3 4 3 3 3 2 3 4 5 3 3 3 10 3 3 3 3 3 4 3 6 23 37 4 4 3 4 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 6 3 3 3 4 5 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 4 11 5 6 9 40 9 4 4 3 4 3 3 2 3 4 3 2 3 3 2 2 4 5 1 0 100 0 5 4 2 3 9 4 3 3 4 3 3 4 4 4 4 3 4 9 4 3 3 3 3 3 5 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 4 4 7 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2; 1HNMR: 88 88 s 2H | 83 82 d 1H J 20 | 78 78 d 1H J 22 | 39 39 s 3H | 26 26 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NC1CCc2c(F)cccc2N(CC(F)(F)F)C1=O | ir: 23 17 6 9 10 8 5 6 10 7 18 15 8 5 2 5 6 5 3 5 5 3 3 5 7 5 3 14 15 5 6 9 6 4 10 8 9 27 30 21 31 19 15 9 7 7 12 44 19 57 9 12 4 0 4 9 4 0 4 6 3 1 6 6 4 1 5 8 4 2 4 7 3 2 6 7 3 2 15 11 4 4 7 6 10 23 8 6 3 10 29 9 3 7 14 10 6 8 9 9 17 20 12 7 9 12 12 10 7 7 8 8 3 11 28 17 7 20 11 11 7 9 10 7 5 7 13 15 25 9 7 6 8 15 7 5 6 7 7 17 6 5 5 3 3 8 51 7 35 100 7 2 3 5 4 4 27 7 27 5 4 5 3 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 10 4 4 2 3 4 4 2 3 4 3 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 6 2 8 11 8 5 7 7 6 3 5 6 14 6 9 84 20 2 6 7 3 3 4 5 3 1 4 4 3 2 4 4 2 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 5 3 1 3 5 3 1 3 4 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: 72 72 ddd 1H J 51 72 81 | 71 70 ddd 1H J 12 81 102 | 69 68 dd 1H J 12 72 | 45 44 t 1H J 82 | 40 39 qd 2H J 31 128 | 32 31 m 1H | 30 29 m 1H | 23 22 m 1H | 20 19 dtd 1H J 82 97 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(NC(C)C)ncnc2cc1OCc1cccc(S(C)(=N)=O)c1 | ir: 3 6 3 2 1 2 2 2 6 2 2 3 1 11 9 9 20 23 5 2 3 3 4 12 3 1 2 2 2 0 4 10 2 2 2 2 2 13 10 1 2 2 0 1 1 2 7 5 2 9 7 2 2 3 8 5 0 0 2 2 2 2 4 1 1 4 8 4 8 4 18 6 1 2 2 1 1 2 2 0 2 2 1 2 3 11 13 2 4 3 100 7 1 2 1 1 1 2 2 25 1 1 1 2 2 6 6 4 3 1 1 1 0 1 1 2 3 2 8 2 3 3 4 2 1 3 5 2 2 3 1 1 0 0 0 0 1 0 4 31 8 6 2 3 4 1 49 13 1 2 2 2 1 0 1 2 8 56 9 1 1 0 0 0 0 0 1 13 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 1 0 1 0 1 2 1 1 2 7 5 6 6 30 12 3 2 0 1 1 1 0 0 1 0 0 1 2 3 8 67 15 3 3 4 3 5 7 31 33 8 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 s 1H | 78 78 m 2H | 76 76 s 1H | 74 74 ddq 1H J 9 21 77 | 73 73 t 1H J 79 | 72 72 s 1H | 62 61 d 1H J 73 | 51 51 t 2H J 9 | 42 41 dp 1H J 59 73 | 39 38 s 3H | 35 35 s 3H | 13 12 d 7H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CO)(CO)CN(C)C | ir: 11 11 25 39 33 18 7 18 13 12 25 22 15 12 15 11 7 8 18 6 5 9 9 11 10 13 30 28 18 33 22 57 8 11 7 5 5 8 6 3 8 31 16 8 6 8 5 3 3 6 5 7 8 10 4 1 3 5 3 0 6 6 3 2 5 11 10 5 5 7 3 2 4 5 2 1 4 6 3 4 4 5 3 4 16 25 28 12 19 16 18 22 36 53 87 100 53 85 42 14 7 4 4 7 13 6 4 5 5 7 2 3 5 3 1 3 6 4 3 9 8 7 1 7 6 4 2 4 7 5 3 4 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 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 1 3 2 1 2 3 2 1 2 4 2 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 3 3 3 2 4 3 1 3 4 5 6 4 5 4 2 3 4 6 45 19 29 53 31 9 6 2 0 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 38 37 dd 2H J 51 110 | 35 35 dd 2H J 51 110 | 33 32 t 2H J 52 | 27 26 s 2H | 23 23 s 5H | 15 14 q 2H J 68 | 9 8 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1cc(C)c(F)c(C)c1 | ir: 3 2 3 1 0 2 3 3 0 2 2 1 1 4 8 20 17 5 3 2 1 2 4 3 2 2 3 6 4 5 3 1 1 12 15 5 3 4 9 4 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 2 4 4 11 30 24 17 15 15 13 11 22 7 7 2 1 2 3 1 1 2 2 1 0 2 2 0 1 3 3 23 11 2 1 2 1 14 36 10 4 4 2 1 2 3 4 4 10 6 8 3 3 3 2 3 2 5 6 4 4 1 4 5 14 22 11 16 9 15 5 4 3 3 2 1 6 25 14 4 3 3 2 2 14 20 7 13 12 2 1 1 2 1 1 1 5 4 0 1 2 2 21 4 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 4 10 4 2 2 2 6 3 8 5 4 3 4 5 19 21 5 41 100 25 16 5 4 2 4 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 69 68 d 2H J 32 | 23 23 s 3H | 23 22 d 6H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc(C)cc(CC)c1-c1c(O)c(N(C)C)nn(C)c1=O | ir: 3 6 12 3 4 8 12 6 5 4 2 17 23 37 21 11 9 5 6 11 5 4 3 1 1 1 2 1 1 3 5 5 2 7 6 1 1 1 1 1 1 1 1 0 1 1 2 12 7 6 2 2 1 5 2 1 1 2 1 0 2 2 7 10 1 1 2 4 5 4 2 5 4 2 4 4 5 5 5 2 7 8 1 2 4 15 10 2 5 6 10 9 4 2 4 1 4 6 3 11 9 8 5 1 2 1 2 3 3 1 1 1 3 6 3 1 2 2 1 1 1 1 3 3 1 4 2 3 3 2 1 1 1 1 1 1 1 2 10 4 5 21 2 2 10 1 0 1 1 0 2 4 1 0 0 1 3 0 0 13 2 1 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 1 2 2 1 1 1 1 1 1 1 1 1 2 2 3 2 6 2 6 12 2 2 1 2 2 7 31 100 6 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 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 95 s 1H | 69 69 s 1H | 37 37 s 3H | 31 31 s 6H | 28 27 qd 5H J 9 74 | 23 23 s 3H | 13 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(-n2c([C@@H](C)NCC3CCSCC3)nc3cc(F)ccc32)cc1 | ir: 0 2 3 2 2 2 2 2 1 2 3 6 1 3 3 10 4 2 2 2 2 3 10 7 3 4 5 3 6 3 3 3 11 10 4 5 4 5 6 13 9 14 11 6 32 20 7 7 5 5 7 28 15 11 23 18 7 7 17 10 6 3 9 6 3 3 3 2 13 15 10 5 24 10 9 4 4 6 8 5 16 2 2 3 2 3 2 13 5 3 3 1 2 3 2 2 2 2 6 4 4 2 2 2 11 12 18 33 12 28 10 4 13 14 2 7 38 9 13 36 7 3 2 3 25 11 4 10 4 9 2 4 5 8 4 3 14 6 4 4 3 3 4 4 4 3 1 3 3 86 74 15 11 7 5 1 2 2 1 1 1 1 2 4 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 3 4 2 2 3 4 5 3 5 2 3 5 6 6 10 15 9 17 100 24 13 4 4 5 2 3 2 2 2 3 2 2 2 4 4 9 11 20 31 28 10 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 dd 1H J 47 83 | 76 76 m 2H | 75 74 dd 1H J 22 121 | 73 72 ddd 1H J 22 83 104 | 70 69 m 2H | 41 40 m 3H | 38 37 dt 1H J 62 70 | 27 27 m 4H | 26 25 m 2H | 18 17 m 3H | 17 16 d 3H J 49 | 16 15 m 2H | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(C(N)CF)CCC(O)CC1 | ir: 5 2 1 1 1 1 1 2 1 1 1 3 2 0 0 1 1 0 1 0 0 1 0 1 1 1 3 1 1 1 0 0 1 1 1 1 1 1 1 1 1 0 1 3 1 3 1 1 3 5 3 19 12 4 5 26 6 36 7 2 13 3 4 3 3 5 22 5 12 4 10 6 4 1 6 8 24 19 25 3 9 14 7 2 4 4 15 34 30 23 12 7 4 2 3 4 3 1 1 1 1 1 1 1 2 2 3 2 1 2 2 1 2 1 1 1 2 1 6 5 10 4 4 8 4 5 2 6 18 12 9 20 39 42 48 13 3 1 5 2 1 1 1 0 1 1 1 1 1 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 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 1 1 0 0 0 1 0 0 1 1 1 1 1 1 2 3 3 2 2 2 2 4 3 7 4 7 5 11 2 3 2 2 3 4 5 9 58 93 36 8 3 11 5 37 40 41 13 11 6 6 9 7 100 18 19 2 4 3 1 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; 1HNMR: 45 45 dd 0H J 24 110 | 44 44 dd 0H J 24 110 | 43 43 dd 0H J 24 110 | 42 42 dd 0H J 23 109 | 38 37 pd 1H J 43 54 | 32 32 dd 2H J 35 66 | 31 30 m 2H | 17 16 dddd 2H J 55 63 90 136 | 16 15 ddd 2H J 63 92 136 | 14 14 m 3H | 14 13 m 2H | 14 13 m 1H | 8 8 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 | ir: 2 5 5 3 6 6 10 7 3 7 6 5 16 9 4 10 8 14 9 6 6 4 4 3 5 2 3 3 1 1 7 5 2 2 5 1 4 6 3 1 2 2 2 1 2 2 2 2 1 2 1 6 7 9 10 24 12 8 3 2 2 4 4 10 11 5 3 1 5 3 2 2 1 1 0 1 9 1 2 1 1 2 2 9 28 3 8 22 13 4 1 2 2 2 2 2 8 12 14 7 10 23 19 5 1 1 1 1 1 1 0 1 1 4 1 2 3 5 6 5 5 3 6 9 11 5 5 3 2 7 8 5 15 3 1 1 1 1 1 1 2 1 1 1 2 0 1 5 15 48 19 2 11 4 4 1 2 1 1 1 1 2 16 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 5 13 36 10 10 4 4 2 2 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 5 7 26 100 7 5 3 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 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 77 m 2H | 74 74 m 2H | 71 70 m 2H | 70 70 s 1H | 70 69 m 2H | 24 23 d 3H J 9 | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)CCCC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)C2 | ir: 2 2 1 2 4 4 2 8 12 5 9 8 13 5 8 7 3 4 6 8 5 4 7 4 4 5 5 2 1 5 6 5 3 3 1 2 1 2 1 2 45 30 5 3 1 2 1 1 1 3 3 2 5 2 3 2 7 2 3 4 1 2 1 2 3 2 2 10 7 12 5 1 8 2 2 1 2 1 2 3 3 2 2 7 10 5 14 9 7 23 37 19 15 7 5 7 4 5 4 1 0 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 3 1 1 1 2 2 1 1 4 2 1 1 1 1 3 3 4 43 4 3 1 1 1 1 4 61 13 5 1 1 1 3 2 2 4 3 3 1 0 0 1 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 3 1 1 1 1 2 2 3 5 9 15 100 34 7 3 2 1 1 10 41 5 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 73 73 s 4H | 70 70 m 3H | 70 69 dt 1H J 9 86 | 67 67 dd 1H J 22 86 | 66 66 dt 1H J 9 20 | 42 41 dd 1H J 55 119 | 41 40 m 1H | 39 38 dd 1H J 55 119 | 38 38 d 1H J 125 | 38 38 s 2H | 36 35 m 2H | 31 30 tt 1H J 64 73 | 30 29 m 2H | 28 26 m 4H | 18 17 m 2H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)cc1 | ir: 3 7 2 7 9 17 32 16 0 8 20 11 7 3 10 8 10 3 2 1 5 1 0 1 1 1 1 3 1 1 2 4 1 7 13 3 1 6 1 17 2 1 6 1 2 3 3 13 27 15 3 3 2 11 37 42 5 3 2 1 3 3 2 2 7 26 2 2 5 3 3 2 1 1 1 1 1 2 1 1 1 3 2 12 6 30 1 2 10 9 2 1 0 1 2 2 4 12 8 2 2 1 0 2 4 19 1 1 3 1 7 2 1 1 1 1 2 1 3 2 6 6 1 7 1 3 2 3 14 3 3 4 1 1 1 1 0 1 1 1 4 3 1 13 1 1 1 2 4 33 8 48 8 9 3 2 1 1 2 1 0 1 15 0 1 1 0 0 0 1 1 0 1 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 0 0 0 0 1 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 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 1 1 1 1 2 2 3 10 3 7 60 7 2 2 3 2 1 2 1 0 1 1 1 1 1 2 2 3 1 4 2 1 3 8 10 100 9 5 2 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 s 1H | 77 77 m 2H | 76 75 d 1H J 77 | 75 75 d 1H J 18 | 73 72 dd 1H J 22 77 | 69 68 m 2H | 49 49 t 1H J 57 | 31 30 dd 2H J 44 57 | 19 18 dtt 1H J 44 67 134 | 15 14 s 8H | 10 9 d 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(c1cccc(OCC2CCNCC2)c1)C1CC1 | ir: 1 3 3 3 7 10 4 4 3 3 2 2 2 5 4 2 4 3 5 13 13 8 8 8 7 9 6 8 28 4 8 25 8 5 5 7 13 20 12 7 9 14 17 6 6 6 39 55 13 9 12 7 15 17 8 11 9 4 2 2 12 5 5 22 9 3 13 20 12 10 8 1 7 4 7 11 2 3 3 2 5 8 3 1 1 1 3 3 2 7 21 6 8 6 5 2 3 8 15 8 34 4 9 4 7 7 5 6 6 9 31 28 9 30 38 23 22 20 24 8 3 13 12 5 11 13 6 27 20 15 7 6 4 5 5 3 4 3 3 5 7 13 7 23 100 13 11 8 8 3 2 2 12 2 2 36 6 3 2 1 4 6 2 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 2 2 1 1 1 3 4 6 7 4 6 3 2 4 11 12 14 31 22 27 82 29 16 10 5 3 2 2 4 2 2 1 2 1 2 6 4 19 19 26 32 22 17 9 3 4 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; 1HNMR: 72 72 t 1H J 81 | 71 70 dq 1H J 11 82 | 69 68 dt 1H J 11 79 | 67 67 q 1H J 9 | 47 47 p 1H J 40 | 42 41 q 2H J 64 | 40 39 d 2H J 48 | 33 32 m 1H | 29 28 dddd 2H J 24 38 51 134 | 28 28 dd 1H J 65 168 | 28 27 dddd 2H J 26 40 53 134 | 26 26 dd 1H J 64 167 | 21 20 pt 1H J 48 65 | 18 17 dddd 2H J 25 52 66 135 | 18 17 dp 1H J 58 88 | 15 14 dddd 2H J 25 52 64 134 | 13 12 m 1H | 13 12 m 4H | 11 10 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CCCN1CCCC(=O)O | ir: 2 4 6 8 15 12 5 12 4 7 9 11 10 12 7 5 5 7 11 29 76 47 55 21 18 7 4 6 3 2 2 2 2 3 2 2 4 3 4 3 4 3 3 4 8 4 4 3 4 4 2 3 2 2 2 3 3 3 5 2 3 3 2 3 4 3 4 4 7 4 3 3 11 5 8 7 9 7 26 31 15 35 10 7 5 16 11 20 8 3 3 5 6 5 4 4 4 5 5 8 3 4 7 8 4 2 2 3 2 5 5 5 5 5 5 3 4 7 5 4 7 12 10 6 4 3 4 9 5 5 3 7 6 3 4 4 4 3 3 3 3 6 13 21 11 8 4 3 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 3 2 3 3 3 2 3 2 4 3 3 2 3 4 10 5 3 3 2 0 2 4 2 0 4 12 72 100 10 2 4 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 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: 29 28 m 1H | 28 27 dddtt 1H J 17 34 51 66 82 | 27 26 dt 1H J 64 127 | 26 25 m 2H | 24 23 m 2H | 18 16 m 5H | 16 15 ddt 1H J 50 65 117 | 11 10 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)/C(C=O)=C\C=C(C)C | ir: 8 5 2 3 5 2 2 3 5 4 4 9 5 5 4 6 5 3 9 8 6 1 1 4 5 4 8 13 4 4 14 7 3 1 1 4 3 0 1 4 3 0 2 5 3 4 16 5 9 2 2 4 3 0 2 4 2 0 3 6 3 3 16 31 43 15 12 13 8 7 9 4 10 9 10 93 39 8 8 4 2 2 3 3 1 4 20 6 1 6 27 5 1 2 4 3 1 2 4 7 2 2 6 5 21 59 10 6 2 9 10 9 3 5 8 7 9 16 19 27 9 25 16 7 5 4 6 4 5 5 10 10 1 9 29 47 11 6 4 2 1 3 3 2 2 8 27 15 3 5 3 4 11 31 5 10 16 13 8 1 2 4 3 0 2 4 3 3 3 4 2 0 2 4 2 0 2 4 2 1 2 4 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 1 3 3 1 1 3 2 1 2 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 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 1 4 4 4 22 4 3 1 3 5 6 3 5 9 43 8 13 32 65 100 16 22 10 5 12 13 44 11 6 5 3 2 3 4 2 1 2 3 2 1 3 3 1 1 3 3 2 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 99 99 t 1H J 11 | 72 72 ddq 1H J 11 22 91 | 64 63 ddq 1H J 14 28 90 | 54 53 m 2H | 21 20 t 3H J 12 | 18 17 dp 6H J 12 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(c2cccc(C(N)=O)c2)Nc2ccc(C(=O)O)cc21 | ir: 2 10 4 14 4 13 3 3 2 3 6 9 5 6 7 11 8 4 4 16 14 82 100 35 6 4 2 6 4 4 1 2 1 1 2 5 5 14 73 5 2 3 1 1 0 0 1 1 2 5 1 0 1 2 13 4 1 1 1 0 1 1 0 2 2 1 2 3 2 3 2 2 1 3 2 3 17 17 3 3 5 2 2 1 1 2 2 7 3 1 2 1 1 2 2 2 1 1 0 1 2 1 6 4 1 7 6 1 1 1 2 2 1 1 4 6 2 4 15 3 1 1 3 1 8 12 4 8 7 8 4 1 2 2 1 2 1 1 2 12 11 8 4 36 19 1 5 1 0 0 1 1 1 7 25 15 22 3 34 4 3 0 1 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 1 1 0 4 5 12 18 16 3 4 1 1 1 1 0 3 3 1 0 0 1 1 1 2 7 1 1 1 5 4 56 19 12 4 2 3 6 45 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 22 | 80 79 t 1H J 21 | 78 78 dd 1H J 21 78 | 78 77 ddd 1H J 13 22 77 | 74 74 ddd 1H J 14 22 83 | 73 73 m 1H | 73 72 s 2H | 69 69 d 1H J 78 | 50 50 m 2H | 24 24 ddd 1H J 12 39 139 | 22 21 ddd 1H J 12 39 139 | 14 14 s 3H | 13 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc2cc(-c3cccc4c3CNC4=O)ccc2c1)c1ccsc1 | ir: 1 2 5 9 2 6 1 1 1 2 6 34 13 2 2 3 2 2 15 27 1 3 6 2 3 6 8 2 7 3 7 5 5 2 1 2 2 25 24 22 51 42 6 4 3 2 7 4 3 18 3 3 3 28 15 14 2 0 2 1 1 2 2 2 1 1 3 20 52 6 2 1 2 1 1 1 1 1 6 2 4 1 1 1 2 1 1 3 3 4 4 5 3 1 1 2 6 1 3 8 3 7 2 27 3 1 1 7 1 2 4 2 2 1 2 1 1 22 4 6 3 2 17 17 0 3 8 14 4 1 1 3 18 16 1 6 4 1 7 86 6 4 1 9 2 11 3 28 3 1 100 6 5 35 30 34 2 28 23 13 22 2 1 0 1 1 1 0 1 2 1 0 0 1 0 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 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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 2 4 10 80 47 35 62 16 2 1 2 3 1 2 1 2 1 1 2 2 1 1 5 2 3 4 13 67 54 5 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 83 82 m 2H | 81 81 t 1H J 22 | 80 80 t 1H J 16 | 79 78 m 3H | 78 77 dd 1H J 22 91 | 77 77 dd 1H J 12 80 | 76 76 dd 1H J 22 84 | 76 75 dd 1H J 17 54 | 75 74 t 1H J 81 | 74 74 dd 1H J 16 55 | 71 71 t 1H J 41 | 46 45 d 2H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1c2nccnc2CCN1C(=O)OC(C)(C)C | ir: 1 1 3 2 2 3 3 6 6 6 33 12 100 15 5 4 14 3 4 1 1 6 7 1 1 1 1 1 1 0 0 1 1 2 1 1 1 1 1 1 3 1 1 3 1 0 1 1 4 9 1 0 1 4 2 10 2 1 4 1 3 11 3 2 2 1 1 1 1 1 1 1 3 10 2 5 11 2 1 1 1 1 0 1 1 3 4 35 1 14 2 2 2 1 2 1 1 4 2 2 3 1 1 5 0 2 4 9 6 2 3 10 6 5 6 5 18 15 15 5 7 7 6 8 13 16 15 3 3 15 3 11 3 5 8 1 1 1 1 1 4 3 1 1 0 1 18 54 3 1 3 57 3 2 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 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 2 1 2 1 1 1 2 4 3 2 2 3 3 3 3 26 17 20 2 2 1 1 1 1 1 1 1 0 1 0 1 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 35 | 83 82 d 1H J 35 | 54 53 tq 1H J 16 60 | 39 39 ddd 1H J 47 64 139 | 38 37 ddd 1H J 46 64 137 | 31 30 m 2H | 22 21 dqd 1H J 62 83 135 | 20 19 m 1H | 15 14 s 8H | 11 10 td 3H J 15 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)COc1cccc(-c2ccsc2)c1 | ir: 1 1 0 1 0 2 1 1 1 0 1 1 1 1 1 1 3 2 1 2 1 0 0 0 1 1 1 3 4 3 3 5 1 1 1 2 2 4 7 7 8 6 19 3 13 10 5 20 7 5 7 13 33 2 3 2 4 2 2 2 1 6 6 10 10 6 8 27 5 3 2 6 6 8 6 2 3 3 2 1 2 4 1 1 1 2 2 2 5 9 38 7 2 1 3 1 1 1 1 1 9 3 2 3 12 3 1 4 2 1 2 3 3 4 4 5 4 5 1 4 7 6 9 7 5 5 5 5 4 5 4 3 1 2 1 1 1 2 3 6 5 7 15 16 2 4 3 1 2 11 10 3 1 3 1 0 3 8 1 1 0 1 1 1 1 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 2 2 1 2 1 2 3 8 5 2 2 5 7 6 15 52 41 25 13 100 16 7 4 2 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 t 1H J 17 | 75 74 dd 1H J 17 54 | 74 74 dd 1H J 17 54 | 73 73 t 1H J 78 | 73 72 ddd 1H J 13 21 79 | 72 72 t 1H J 21 | 70 69 ddd 1H J 13 22 77 | 47 47 s 2H | 43 42 q 2H J 66 | 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. |
CCCCOc1cc(C(=O)O)cc(N)c1C(=O)c1ccc(C)cc1 | ir: 1 2 2 1 1 2 2 5 9 4 4 5 7 7 5 2 3 6 5 7 6 33 69 17 6 1 3 9 2 5 2 2 1 1 1 1 2 11 2 2 3 2 5 4 3 3 1 2 1 1 1 1 1 1 7 2 1 1 1 1 3 1 1 2 2 1 3 8 11 4 5 3 2 1 2 4 4 13 25 13 2 2 1 1 7 4 2 5 4 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 1 2 6 3 3 4 2 1 1 3 3 1 1 1 2 3 2 2 1 1 1 1 1 1 6 5 1 1 0 1 1 1 1 4 17 0 33 4 7 4 1 2 2 11 56 1 3 1 2 58 3 4 2 8 1 2 1 0 1 1 1 0 1 1 1 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 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 4 8 27 6 1 1 2 1 0 1 2 22 24 3 1 1 1 1 1 1 32 3 1 1 1 1 1 1 3 4 4 5 100 29 11 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 m 2H | 74 74 d 1H J 22 | 73 73 d 1H J 22 | 72 72 m 2H | 65 64 s 2H | 41 40 t 2H J 64 | 23 23 d 3H J 9 | 18 17 p 2H J 67 | 15 14 h 2H J 69 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2noc(C)c2C(=O)N=C(N)NCc2cc(O)cc(Cl)c2)cc1 | ir: 2 2 3 2 2 1 3 3 2 12 6 2 7 4 15 4 7 10 14 11 13 22 5 3 6 9 7 5 3 8 7 3 2 5 3 2 1 1 6 6 4 2 3 3 3 5 7 21 7 4 1 0 5 42 16 2 2 3 2 2 5 9 16 7 19 27 38 14 8 15 4 9 4 2 4 3 1 1 3 19 6 2 24 17 46 4 5 4 4 1 1 5 27 14 6 5 4 8 2 2 3 2 2 3 4 8 15 4 3 5 3 2 3 1 4 8 2 7 16 5 3 7 7 6 12 6 16 5 24 7 3 1 1 3 3 18 5 2 13 5 2 3 1 2 1 3 3 2 18 33 9 9 9 5 2 3 2 4 14 12 11 7 7 2 4 11 5 25 12 2 1 3 1 1 2 3 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 1 2 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 2 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 2 2 2 1 1 1 2 5 3 3 1 2 2 2 7 4 2 5 3 3 8 17 17 19 22 89 27 19 8 13 18 57 5 18 39 26 32 3 3 12 100 11 6 3 6 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 81 80 t 1H J 49 | 78 78 m 2H | 71 71 tt 1H J 9 21 | 70 70 s 2H | 69 69 m 2H | 68 67 dq 1H J 10 22 | 67 67 t 1H J 21 | 65 64 s 1H | 45 45 dt 2H J 9 49 | 38 38 s 3H | 28 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Cl)OC(=O)OCC1COC(C)(C)O1 | ir: 37 16 14 3 29 65 43 19 6 13 18 9 25 11 6 7 8 5 2 1 5 3 2 2 0 1 4 14 14 2 0 1 1 0 0 1 1 1 0 1 3 2 1 0 2 1 1 2 4 4 3 7 2 2 4 2 6 11 8 3 4 1 2 1 2 2 3 10 11 21 20 22 11 8 4 4 4 4 11 9 6 3 1 1 1 1 1 1 0 1 1 1 1 3 5 2 2 17 28 16 19 24 30 24 19 8 5 26 25 30 13 4 7 9 12 21 25 21 67 45 19 6 5 4 16 6 1 24 15 25 6 4 1 2 2 1 0 1 1 0 0 1 1 0 1 9 86 100 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 3 5 4 4 4 5 5 5 5 3 4 7 7 11 23 52 13 4 1 1 1 1 2 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 67 66 q 1H J 53 | 44 44 dd 1H J 34 120 | 43 43 p 1H J 37 | 42 42 dd 1H J 34 120 | 40 40 dd 1H J 38 115 | 38 37 dd 1H J 38 116 | 19 18 d 3H J 53 | 14 14 s 3H | 14 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@](O)(C(=O)N1CCC(N)CC1)C(F)(F)F | ir: 5 5 3 3 4 3 5 5 4 13 5 4 1 2 3 2 1 2 3 2 1 3 4 2 1 2 3 2 2 4 3 2 4 8 6 4 2 2 3 1 3 5 4 2 3 9 25 61 34 6 4 3 5 9 17 14 12 5 6 21 10 10 11 1 5 5 3 12 12 3 6 18 21 1 7 5 1 18 18 6 13 15 10 5 4 6 17 22 6 8 15 22 15 96 31 4 7 9 2 3 7 6 2 7 11 32 15 8 3 2 2 5 10 5 1 5 5 8 10 4 4 4 2 10 13 7 9 17 23 22 13 19 8 18 14 18 11 13 12 3 3 2 2 2 3 3 15 36 8 2 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 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 3 5 2 1 3 5 2 3 3 3 3 2 3 5 9 15 5 4 1 2 2 3 3 5 3 31 100 13 3 6 5 13 59 53 7 8 9 3 3 8 75 27 2 2 1 1 2 2 2 1 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 41 41 q 1H J 33 | 37 36 ddd 2H J 54 81 125 | 34 33 ddd 2H J 54 81 125 | 32 31 tp 1H J 40 56 | 21 20 dddd 2H J 40 53 81 136 | 18 17 dddd 2H J 39 54 81 136 | 15 14 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)CN)CC2)cc1 | ir: 11 8 10 8 0 12 16 4 6 9 13 10 2 5 6 2 6 7 7 16 9 7 5 7 15 7 4 5 10 7 7 7 11 14 41 53 11 6 7 5 8 6 11 6 3 3 2 1 14 10 18 3 7 9 23 45 14 22 12 8 7 3 3 6 4 5 2 3 5 10 9 14 11 64 31 0 6 3 3 2 3 11 15 3 4 4 4 3 9 11 6 3 2 2 5 3 14 8 5 2 4 9 7 18 29 5 4 2 5 3 9 3 7 5 3 5 5 3 7 8 6 5 16 13 16 6 25 12 12 7 9 34 12 61 30 10 34 7 13 25 9 2 55 12 11 8 27 21 21 53 48 63 10 38 7 3 5 3 3 1 2 2 4 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 2 1 0 1 1 1 1 1 3 3 2 2 3 4 5 5 4 5 2 2 4 4 3 13 30 55 74 23 10 6 3 3 3 2 1 2 3 4 5 6 45 32 7 18 6 9 9 24 100 50 72 41 24 7 5 2 1 2 2 1 1 2 1 0 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 0 1 1; 1HNMR: 75 74 t 1H J 59 | 74 74 m 2H | 74 73 m 4H | 73 72 s 1H | 72 71 dt 2H J 9 79 | 45 45 dd 2H J 9 59 | 45 44 t 2H J 70 | 43 43 s 2H | 36 36 m 4H | 33 32 ddd 2H J 36 62 126 | 27 26 qt 2H J 9 73 | 23 22 ddd 2H J 35 62 139 | 20 19 ddd 2H J 36 62 139 | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccc(Cl)cc1)c1cnc2ccc(CC3CCOCC3)cc2c1O | ir: 3 2 2 3 2 3 2 4 1 2 0 1 2 4 2 3 3 3 3 1 4 2 1 1 2 2 3 5 4 5 5 3 2 1 1 2 3 3 5 13 9 12 2 5 8 1 2 1 5 10 9 7 8 15 29 23 19 15 8 2 1 1 1 2 2 0 1 1 5 2 2 2 5 2 1 1 2 19 3 2 1 1 1 1 4 8 19 16 7 8 6 3 2 7 9 2 2 6 5 9 4 1 2 1 1 2 3 2 1 1 1 1 1 1 2 2 2 3 2 5 2 3 2 6 4 2 1 3 1 1 1 3 0 0 1 1 1 0 0 2 2 1 1 9 100 49 7 5 11 11 16 6 3 27 13 1 9 2 1 3 25 1 1 1 0 1 3 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 0 0 1 1 1 4 2 2 1 2 1 2 1 1 2 4 6 4 17 26 17 6 9 1 2 1 1 2 37 9 7 1 1 0 1 1 4 2 2 3 3 4 3 3 14 17 9 9 2 1 0 1 0 0 1 0 0 0 0 1 1 0 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 s 1H | 81 80 t 1H J 57 | 80 80 dq 1H J 6 22 | 77 77 d 1H J 84 | 74 73 ddt 1H J 9 24 84 | 73 73 dt 2H J 9 79 | 73 72 m 2H | 45 45 dt 2H J 9 57 | 37 37 ddd 2H J 31 57 110 | 36 36 ddd 2H J 31 59 110 | 27 26 dt 2H J 9 69 | 18 17 m 1H | 16 16 dtd 2H J 30 60 136 | 14 13 dtd 2H J 31 60 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCCO | ir: 1 2 2 0 0 1 1 1 0 1 1 1 1 1 1 1 2 2 21 5 1 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 4 9 20 9 1 1 0 1 2 1 0 1 2 3 1 1 2 2 1 5 5 2 1 1 1 2 1 1 1 1 1 2 3 3 35 9 4 1 1 2 2 1 2 4 3 5 9 3 1 0 1 1 1 0 0 2 2 1 3 10 3 0 2 3 2 3 2 2 2 1 2 2 3 1 1 1 1 1 2 7 7 1 1 1 4 1 1 3 14 2 1 1 0 0 1 1 2 1 1 1 0 1 1 2 5 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 2 1 2 2 3 2 1 2 4 3 3 4 3 4 4 5 6 24 20 16 8 5 3 3 2 19 100 8 6 1 0 1 1 1 1 2 3 1 1 1 2 1 2 2 2 2 1 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 78 m 2H | 77 76 dq 2H J 14 114 | 65 64 t 1H J 9 | 38 37 s 2H | 37 36 m 3H | 28 27 td 2H J 10 80 | 19 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1cccc(-c2cccc(COc3ccc(Br)cc3CC(=O)O)c2)c1 | ir: 2 3 5 1 0 2 3 2 0 2 7 7 4 5 2 3 4 6 6 12 31 30 32 7 4 3 2 1 1 4 6 7 2 1 3 1 1 0 1 1 1 1 2 2 2 13 4 12 14 4 2 3 4 8 6 7 3 5 4 4 13 4 2 2 1 4 12 16 10 11 20 22 14 4 6 3 3 9 55 4 8 5 8 2 3 2 2 2 2 2 3 3 8 4 1 2 3 2 10 3 2 2 1 1 1 1 1 0 0 1 1 1 1 1 2 2 1 2 2 4 9 4 7 4 4 2 4 2 5 7 6 17 6 22 13 3 4 7 6 63 4 7 17 30 8 3 1 2 2 10 1 1 4 9 1 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 1 0 1 1 1 2 2 1 1 3 2 9 6 11 58 20 8 2 1 2 1 2 4 9 100 12 4 3 7 8 12 4 11 2 5 6 27 67 6 4 2 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 dp 1H J 10 20 | 76 76 tt 1H J 9 20 | 76 75 m 2H | 75 73 m 5H | 73 73 m 1H | 68 68 d 1H J 90 | 51 51 d 2H J 9 | 40 40 tt 2H J 8 62 | 36 35 d 2H J 10 | 22 21 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-n2cc(I)cn2)ccc1[N+](=O)[O-] | ir: 7 5 8 9 6 8 5 5 8 6 3 4 4 4 3 5 8 28 14 5 7 6 5 4 3 5 5 5 4 4 4 3 3 10 4 3 3 5 6 6 54 12 4 5 4 4 3 3 3 4 4 2 4 6 5 79 10 7 16 27 8 3 16 12 9 4 5 7 8 9 38 27 9 4 6 5 4 3 10 5 3 4 4 5 3 5 12 7 8 13 5 4 4 4 5 10 7 7 5 5 9 16 10 4 3 4 6 4 4 4 5 7 10 26 11 8 7 11 8 6 8 12 64 27 7 5 6 10 13 10 12 6 5 5 6 5 23 4 4 3 3 4 4 5 3 4 4 5 4 6 21 11 7 6 8 14 8 49 14 11 5 2 4 11 30 5 4 4 4 4 3 4 3 3 4 3 3 3 4 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 4 4 3 4 4 4 4 5 5 8 10 7 5 5 4 4 6 10 15 18 100 29 28 31 0 34 38 25 13 8 5 4 4 4 4 5 4 4 4 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; 1HNMR: 82 82 s 1H | 81 81 d 1H J 93 | 80 79 m 1H | 79 79 s 1H | 78 78 dd 1H J 22 93 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(Br)c1ccccc1OC | ir: 11 32 10 14 10 7 3 6 7 4 2 4 5 3 2 3 4 3 4 4 4 3 2 4 9 3 5 11 18 3 3 4 4 2 3 7 5 5 6 5 7 19 87 48 9 0 3 7 4 1 3 8 4 1 4 6 3 0 4 5 4 2 11 13 12 44 9 9 4 5 13 9 4 2 6 22 4 2 4 4 2 2 5 9 2 3 6 5 7 23 9 6 4 3 6 4 5 3 4 3 2 3 5 8 8 3 12 26 18 14 12 4 5 5 9 7 4 13 17 6 10 6 16 8 4 6 5 5 6 4 4 3 3 5 5 4 12 12 9 4 7 13 16 39 19 20 11 6 7 52 10 2 2 4 3 3 2 4 3 13 3 5 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 4 3 2 2 4 3 1 2 4 3 2 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 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 4 2 2 3 3 2 2 4 3 2 3 5 3 2 3 5 4 3 6 8 16 8 8 9 9 6 14 100 44 9 6 5 4 2 3 5 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 1 3 4 3 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 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 3 2; 1HNMR: 75 74 m 1H | 72 72 m 2H | 70 70 m 1H | 56 55 d 1H J 7 | 38 38 s 3H | 38 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1cccc(NN)c1 | ir: 3 3 5 2 4 6 4 2 4 8 42 11 4 1 1 3 3 7 14 16 29 7 6 12 35 26 40 20 8 11 10 12 19 17 17 21 30 21 15 7 3 4 2 4 2 4 6 10 14 2 3 2 2 4 2 2 4 10 3 2 1 1 1 5 4 15 22 19 13 8 3 2 1 1 2 3 2 1 5 5 5 16 14 9 5 59 66 13 15 13 8 4 2 2 2 1 2 1 3 13 2 2 3 5 9 21 27 26 7 2 2 2 1 2 1 1 2 4 25 9 14 9 7 4 8 21 17 5 1 1 1 1 2 3 3 5 3 3 3 8 83 100 38 32 14 5 3 3 11 9 5 5 2 19 4 7 4 1 2 1 1 1 20 2 0 0 1 0 1 1 1 1 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 1 2 9 5 0 2 1 1 1 1 1 1 5 11 26 10 20 12 25 52 15 3 4 2 2 2 2 4 2 3 1 2 8 38 32 4 4 8 2 1 6 12 59 26 63 20 24 9 2 4 7 4 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 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 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 ddd 1H J 11 21 82 | 75 74 dd 1H J 76 83 | 74 74 t 1H J 38 | 74 73 t 1H J 21 | 72 71 ddd 1H J 12 21 77 | 64 64 d 2H J 38 | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CNc2ncc(F)cn2)CC1 | ir: 7 16 6 7 9 8 8 12 11 5 3 7 6 6 3 4 6 4 3 4 2 4 5 4 2 7 7 3 3 3 5 8 13 4 3 2 4 7 7 8 13 16 7 10 24 9 4 6 5 4 2 3 8 14 24 82 32 30 7 4 6 2 3 9 5 2 2 3 3 4 3 2 2 1 3 2 2 2 2 1 1 1 2 2 1 2 2 3 5 2 10 6 3 4 3 4 3 10 4 2 2 4 5 5 13 9 9 5 7 3 2 2 2 6 6 6 10 5 4 6 9 4 7 5 6 3 2 4 6 4 5 6 4 4 13 16 4 4 9 29 17 16 21 17 20 9 27 100 39 20 11 33 21 4 5 7 3 10 78 19 2 4 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 2 1 1 2 2 5 8 11 20 35 28 15 3 3 5 3 1 2 2 1 1 2 2 2 2 2 2 1 1 3 5 6 5 7 10 24 41 14 7 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 d 2H J 141 | 73 72 m 5H | 60 59 t 1H J 58 | 36 35 m 4H | 35 34 ddd 2H J 59 86 121 | 28 27 m 1H | 25 24 td 1H J 70 81 | 21 20 m 1H | 20 19 m 2H | 17 16 m 3H | 15 14 q 1H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(C2(O)CC3CNCC3C2)cc1 | ir: 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 2 1 1 1 1 2 4 4 3 2 1 1 1 2 17 5 2 1 1 1 0 2 5 3 2 0 1 1 1 2 3 0 2 1 1 0 5 2 1 3 3 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 4 3 2 2 2 7 3 9 6 3 1 1 1 0 1 2 2 2 1 3 2 4 2 1 1 1 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 2 1 2 3 4 3 13 4 1 1 1 1 3 3 100 3 3 1 0 0 0 0 0 1 1 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 s 4H | 35 35 s 1H | 32 31 ddd 2H J 8 31 121 | 29 29 ddd 2H J 8 32 121 | 27 26 p 1H J 32 | 26 25 ddt 2H J 11 20 30 | 23 22 ddd 2H J 14 25 145 | 20 19 ddd 2H J 13 25 147 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1Cl | ir: 1 2 2 2 3 2 1 1 1 2 2 1 2 1 1 1 6 4 19 5 4 3 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 4 4 39 19 52 5 7 6 3 1 3 9 7 4 2 3 4 18 13 28 24 2 2 1 1 1 1 1 3 3 2 1 1 1 1 2 1 1 2 9 8 2 3 5 12 2 2 1 1 2 3 1 0 1 1 1 1 1 1 1 1 2 4 2 4 2 5 4 5 5 3 4 3 1 2 2 2 4 4 4 3 6 5 4 2 1 1 1 0 3 15 9 1 2 2 3 10 37 9 9 4 7 8 11 3 2 2 1 1 1 1 1 1 1 3 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 2 2 1 1 2 2 0 8 17 19 10 35 23 100 31 9 6 2 5 2 1 2 3 2 0 1 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 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: 76 75 m 2H | 75 75 dd 1H J 22 81 | 74 73 m 3H | 72 72 dq 1H J 11 82 | 23 23 d 3H J 9 | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(F)cc(CNc2ccccc2F)c1 | ir: 20 3 1 2 5 1 2 2 7 15 9 3 1 1 3 6 21 9 6 3 2 1 1 1 1 1 2 2 2 2 1 13 1 4 1 1 1 0 0 2 12 22 28 5 3 1 0 0 0 1 0 0 0 1 1 1 0 1 1 0 1 2 2 5 4 5 16 16 3 2 2 4 2 0 1 2 0 0 0 1 0 0 0 1 0 1 1 1 0 0 1 1 1 4 1 1 4 7 4 1 2 2 5 14 1 1 0 0 0 0 0 0 0 1 1 2 3 3 1 17 3 3 2 1 1 2 6 1 6 5 1 1 1 3 2 3 2 21 2 0 1 1 2 3 4 100 19 15 7 2 3 9 4 1 1 4 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 2 2 1 8 59 18 5 3 1 1 1 1 0 0 0 0 1 0 0 0 1 1 1 1 3 3 2 6 11 10 7 3 14 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; 1HNMR: 79 78 tt 1H J 9 22 | 77 76 dt 1H J 22 121 | 72 71 m 2H | 71 70 m 2H | 70 69 ddd 1H J 13 36 88 | 54 53 td 1H J 36 52 | 46 45 dt 2H J 9 53 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CCCC2)cc1F | ir: 6 3 12 9 57 7 21 21 11 5 1 2 2 2 2 1 3 2 2 5 10 11 5 6 5 6 3 2 2 4 4 3 5 6 2 11 11 3 3 4 7 28 54 34 8 10 3 4 2 1 2 2 1 1 2 1 1 1 1 3 6 3 6 10 11 3 6 18 18 21 20 8 5 5 3 3 3 3 3 3 2 2 1 1 1 6 10 17 5 8 27 28 34 5 4 8 3 1 2 1 3 7 2 3 7 3 6 4 6 7 5 2 3 2 3 2 2 2 1 5 3 2 7 5 1 3 2 1 1 1 2 3 7 5 7 100 15 10 14 3 2 1 2 2 2 1 2 1 1 1 1 0 4 47 12 3 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 3 3 2 2 3 2 4 4 19 4 3 16 2 1 1 0 1 1 1 0 1 1 1 1 1 1 2 1 2 1 1 1 1 1 3 21 22 8 5 5 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; 1HNMR: 80 79 d 1H J 47 | 77 77 s 1H | 69 68 d 1H J 121 | 40 40 d 2H J 44 | 27 27 s 5H | 19 18 m 1H | 18 17 m 2H | 17 16 m 2H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCS(=O)c1ccccc1-c1nc2cc(C(F)(F)F)cnc2n1C | ir: 2 2 4 3 3 2 4 4 2 4 8 3 1 2 10 1 1 2 3 2 2 7 5 16 4 9 4 2 1 3 3 3 4 4 3 1 1 3 9 3 28 4 5 11 11 0 2 6 3 2 3 3 2 2 2 2 3 4 2 2 2 2 2 2 3 5 14 1 4 5 2 1 3 3 2 5 3 2 1 1 3 2 2 2 7 2 2 2 3 3 1 2 5 7 6 2 3 2 4 9 4 3 5 6 3 2 2 3 13 27 9 7 7 3 3 3 4 2 7 5 4 3 3 10 3 3 18 5 4 23 7 4 3 2 3 6 42 4 3 17 14 8 4 3 3 4 2 2 6 29 3 2 2 2 3 5 12 1 2 3 3 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 4 2 2 2 2 2 2 2 2 3 3 3 3 10 10 14 16 100 34 5 2 2 2 3 2 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 85 85 p 1H J 13 | 80 80 dd 1H J 16 72 | 79 78 dq 1H J 10 20 | 78 77 dd 1H J 18 70 | 76 75 m 2H | 40 40 s 2H | 31 30 t 2H J 70 | 19 18 dtd 2H J 70 78 147 | 12 11 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCn1c(C)cc2ccccc21 | ir: 3 3 1 2 2 2 2 2 3 2 4 7 3 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 3 2 1 2 2 1 2 2 2 2 2 5 7 10 19 11 3 8 38 14 6 2 2 2 2 1 1 2 2 2 2 2 1 1 2 4 2 2 4 5 4 6 18 9 2 4 4 4 3 2 1 1 1 1 1 2 5 1 2 2 1 1 2 2 1 1 3 4 6 2 4 6 2 4 4 4 8 33 18 3 4 13 11 7 10 6 5 2 3 7 4 10 4 5 4 9 16 10 10 2 1 2 4 2 1 3 4 2 3 8 13 36 3 2 4 11 2 5 3 2 1 1 1 2 3 26 12 11 5 2 2 0 1 10 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 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 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 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 6 3 2 2 10 6 4 4 6 5 5 5 5 17 33 9 25 38 100 80 4 3 2 1 2 4 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 m 1H | 74 73 dd 1H J 13 64 | 73 72 td 1H J 11 65 | 72 71 td 1H J 14 67 | 57 57 m 1H | 40 39 t 2H J 55 | 23 22 s 2H | 18 17 tt 2H J 55 67 | 14 13 m 5H | 9 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1Cc1c(C(=O)O)cccc1-2 | ir: 7 4 2 3 3 3 2 3 11 5 20 6 10 8 8 9 15 18 5 13 26 100 91 24 5 3 3 9 13 17 4 7 6 13 22 46 13 32 44 16 23 66 37 16 13 9 6 10 31 5 4 4 3 3 2 2 2 2 2 2 2 3 2 2 3 2 3 6 19 7 3 2 4 0 4 10 19 28 46 4 8 21 3 2 4 4 4 22 8 7 1 4 7 2 4 2 2 11 8 3 2 3 3 6 49 3 0 2 3 5 9 4 4 2 2 5 3 6 5 3 4 2 6 21 13 14 26 11 13 9 2 3 3 23 22 21 22 3 3 4 51 3 4 6 20 50 44 78 15 12 3 5 9 13 6 4 2 1 1 1 6 10 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 2 12 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 4 2 4 3 2 7 5 6 2 7 7 7 28 61 33 14 9 5 6 2 2 2 4 37 12 4 1 4 2 6 3 2 1 2 5 7 9 10 10 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 s 1H | 80 79 dd 1H J 12 82 | 78 78 dd 1H J 12 72 | 76 76 m 2H | 76 75 m 4H | 75 74 m 4H | 72 71 tt 1H J 11 68 | 58 57 s 1H | 44 43 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nnc(I)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc12 | ir: 5 6 4 5 5 15 25 2 3 2 1 2 3 6 6 5 4 6 3 5 6 16 39 43 26 21 18 38 13 16 10 10 15 7 3 4 3 3 4 10 76 65 22 21 26 30 11 45 26 2 5 7 5 3 5 8 22 4 3 4 3 7 4 5 3 5 14 37 9 5 7 4 4 6 4 4 2 2 5 4 4 6 22 2 2 2 3 3 1 2 3 4 7 7 41 5 2 8 6 23 7 4 5 8 9 8 3 4 4 7 9 4 1 15 50 8 8 6 19 76 21 8 10 27 6 18 9 17 28 8 5 3 3 2 3 2 3 4 3 10 14 48 66 9 37 100 11 5 10 23 5 7 9 8 6 9 14 18 10 2 3 7 9 11 2 5 2 2 2 4 2 0 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 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 2 2 2 1 2 3 2 0 2 3 1 1 2 2 1 1 2 3 1 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 2 3 2 1 2 3 2 0 4 4 3 0 4 9 13 7 53 79 57 33 10 4 6 5 3 3 2 2 3 3 2 2 4 4 7 4 6 3 5 9 13 72 49 11 5 5 5 3 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 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 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 96 96 s 1H | 87 87 d 1H J 15 | 83 83 d 1H J 86 | 82 82 dd 1H J 14 88 | 81 80 t 1H J 22 | 80 79 ddd 1H J 11 21 75 | 75 75 dd 1H J 75 103 | 74 74 ddd 1H J 13 23 104 | 41 41 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cccc(C(=O)Nc3ccccc3-c3cccs3)c2)c(OC)c1 | ir: 2 2 3 3 3 4 2 7 7 3 3 2 2 3 3 2 2 2 3 3 2 3 3 2 2 3 3 2 2 4 4 2 2 4 4 2 3 9 6 10 27 21 22 11 52 5 3 8 3 0 4 4 3 2 5 13 3 2 3 6 4 2 3 6 4 3 4 6 6 4 4 5 9 6 3 5 4 14 4 3 2 4 7 4 2 3 3 3 3 2 4 3 2 4 7 6 3 2 3 3 2 2 3 2 1 2 3 3 2 3 5 3 2 3 4 3 2 2 4 4 6 4 4 4 3 3 3 3 2 3 5 7 3 3 4 4 16 8 9 18 2 4 5 2 3 16 83 15 31 10 5 14 56 17 4 4 10 12 5 4 3 17 5 3 4 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 3 2 3 3 3 7 4 10 7 12 49 43 100 16 10 5 3 3 3 2 2 2 2 2 2 3 3 4 3 4 3 4 23 7 14 50 3 8 7 3 3 4 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 82 t 1H J 21 | 78 78 ddd 1H J 13 22 80 | 78 77 m 2H | 76 76 d 1H J 85 | 76 75 ddt 2H J 13 36 78 | 74 74 m 2H | 73 73 dd 1H J 16 60 | 72 72 td 1H J 14 76 | 72 71 dd 1H J 50 61 | 70 70 d 1H J 23 | 70 69 dd 1H J 23 85 | 39 39 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CC(Cc1ccccc1Br)C(=O)NCC#N | ir: 1 2 1 2 2 2 3 3 3 2 1 1 0 2 1 1 1 1 2 2 2 2 2 4 14 12 3 5 2 6 2 1 4 3 8 15 19 20 11 4 3 8 31 8 2 3 2 2 2 3 2 1 1 1 1 0 6 4 2 5 2 4 1 1 1 2 1 1 2 2 1 1 3 2 3 3 2 2 1 0 1 1 1 1 2 6 1 0 1 2 20 3 0 1 2 1 1 1 1 2 1 1 1 1 2 1 1 5 2 6 3 3 4 4 1 2 1 2 7 3 11 3 6 6 4 6 1 2 1 1 2 2 2 2 1 2 11 3 1 15 14 3 2 12 13 100 66 19 16 5 3 0 2 2 2 0 1 2 2 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 2 5 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 3 1 2 1 1 6 4 3 2 2 4 2 6 6 13 5 18 25 21 9 2 2 3 1 1 1 1 1 1 1 1 1 3 1 2 5 4 10 1 16 25 13 17 17 10 8 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 dd 1H J 11 79 | 73 72 m 2H | 72 71 t 1H J 38 | 71 71 ddd 1H J 23 69 79 | 41 40 m 2H | 31 30 ddd 1H J 8 72 159 | 30 29 m 1H | 29 28 ddd 1H J 8 70 159 | 17 16 m 2H | 15 14 m 1H | 10 9 m 3H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1[N+](=O)[O-] | ir: 12 16 10 8 5 8 8 43 5 11 47 87 21 7 12 9 4 8 7 6 17 14 16 4 2 6 9 7 2 6 5 2 2 5 5 2 24 6 5 4 7 11 5 2 3 5 4 2 3 5 4 3 4 11 32 5 5 6 5 2 4 10 6 10 6 6 7 27 78 17 9 4 6 8 3 4 10 14 5 3 7 14 38 3 5 5 3 4 8 7 11 5 10 10 3 3 6 5 5 3 5 12 1 4 8 7 1 8 55 63 4 9 7 4 1 5 7 5 4 22 19 11 22 14 15 5 5 8 18 34 38 100 16 7 4 6 6 4 2 6 8 4 19 6 5 3 4 7 10 0 25 41 8 14 18 13 14 53 11 10 14 6 6 5 3 3 3 4 3 2 3 4 3 2 3 5 3 2 3 5 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 2 3 4 4 3 4 4 4 3 3 4 4 3 3 10 8 9 6 5 5 3 5 5 5 4 6 10 11 34 52 12 30 61 39 5 6 6 4 4 3 3 4 5 3 2 4 4 3 3 4 4 3 3 4 4 3 2 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 78 78 d 1H J 22 | 75 75 dq 1H J 10 78 | 73 72 dd 1H J 21 78 | 33 33 s 3H | 25 25 d 4H J 11 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccsc2)CC1 | ir: 7 5 18 45 14 82 4 11 12 5 8 6 8 11 5 4 3 2 4 4 7 2 5 6 4 2 3 28 8 4 8 7 4 10 10 57 60 12 10 6 5 15 6 8 8 9 13 12 6 3 5 4 4 6 11 45 34 24 15 10 3 5 2 5 5 1 8 6 4 4 7 8 14 5 2 2 1 3 3 8 18 3 5 4 2 4 8 4 8 4 4 6 3 3 4 14 4 4 3 11 8 9 2 11 11 3 6 5 4 4 4 5 2 4 5 4 8 5 4 8 18 38 9 29 4 6 5 8 7 11 6 8 8 9 5 6 3 19 4 3 6 7 2 3 3 3 6 38 47 7 2 3 8 37 28 4 2 3 2 5 8 13 100 20 4 3 1 0 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 3 3 1 1 2 1 2 5 13 8 9 45 19 21 44 15 11 5 4 1 2 1 1 0 1 1 2 1 3 4 11 9 8 11 8 52 43 5 8 3 1 1 2 2 0 1 2 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 88 87 d 1H J 24 | 78 77 d 1H J 82 | 72 72 m 3H | 70 70 m 2H | 41 40 t 2H J 64 | 36 36 t 2H J 8 | 35 34 m 5H | 27 27 m 4H | 25 24 t 2H J 83 | 20 19 tt 2H J 65 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cc(C(F)(F)F)ccc1C=C(Br)Br | ir: 3 9 3 3 3 5 10 5 10 3 3 3 3 3 5 3 18 3 3 4 12 5 4 7 8 26 5 3 3 7 3 2 3 10 3 2 3 3 3 2 6 4 3 2 2 3 3 2 2 4 10 3 6 10 55 13 16 4 8 8 5 7 11 19 31 25 54 48 3 0 11 6 3 2 3 4 3 3 5 12 3 3 11 4 4 3 4 4 3 8 28 10 4 3 17 28 13 5 70 5 24 13 3 3 5 5 3 4 5 4 6 6 22 100 44 39 9 15 8 7 8 4 4 5 7 20 23 6 7 4 3 4 3 3 2 4 24 3 2 4 3 2 2 3 3 2 3 4 7 59 4 5 9 3 23 5 3 4 3 3 3 3 3 4 3 2 3 3 3 3 3 3 3 5 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 5 5 7 9 7 9 58 56 53 66 22 32 9 3 4 18 5 3 3 4 3 2 3 4 3 3 3 3 3 3 4 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 77 77 ddq 1H J 13 25 112 | 76 76 dt 1H J 10 22 | 76 76 d 1H J 112 | 75 75 s 1H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1c(N)c(=O)n(C)c(=O)n1C | ir: 5 3 1 6 11 11 0 5 5 4 2 6 7 4 2 7 6 4 3 5 8 6 4 5 9 5 3 12 19 12 17 13 15 13 12 12 11 8 12 18 16 24 5 6 7 7 3 9 5 6 25 22 15 19 8 6 5 4 5 5 4 3 7 7 3 2 4 5 3 4 15 11 9 5 5 4 3 2 4 3 2 1 3 4 2 2 4 3 3 2 4 4 3 6 9 4 2 2 3 3 1 2 4 3 2 4 4 3 2 3 4 3 3 2 4 3 3 11 15 26 8 12 12 9 8 6 6 5 5 6 7 3 8 15 11 8 3 5 6 3 14 6 4 2 3 11 28 3 8 6 7 32 100 80 14 12 36 7 4 2 4 29 38 3 2 4 2 0 3 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 2 4 4 2 2 2 4 3 2 3 5 3 2 4 6 7 6 3 4 3 2 3 4 3 2 3 4 2 2 2 3 2 2 3 3 2 5 35 23 6 7 38 11 17 7 7 6 2 48 58 6 3 3 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 41 41 s 2H | 33 33 s 3H | 33 32 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(CN2CCOCC2)cc1 | ir: 1 5 7 9 24 7 9 5 2 5 7 4 3 6 14 7 1 6 7 3 2 6 8 13 15 6 13 11 3 6 6 6 29 11 7 3 4 6 6 7 4 10 11 6 3 7 5 3 5 8 13 11 10 12 8 37 39 62 17 0 6 10 4 2 8 7 4 2 7 7 7 1 42 32 4 2 7 8 5 4 7 27 47 27 24 16 5 4 7 5 3 5 8 7 3 13 17 14 12 9 30 15 3 4 7 5 1 4 6 4 1 4 9 9 6 5 8 4 1 4 7 5 2 13 17 32 8 6 6 4 3 6 9 8 3 5 6 3 3 5 5 3 5 6 9 20 40 20 7 4 4 5 23 2 3 7 7 2 3 6 5 2 3 6 4 1 4 6 4 1 4 6 4 1 4 6 4 2 4 6 3 1 7 6 3 2 4 6 3 2 5 5 3 2 5 5 3 3 5 5 3 3 5 5 2 3 5 5 2 3 5 5 2 3 6 4 2 3 6 4 2 3 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 3 2 4 6 3 2 4 5 3 2 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 2 4 6 5 3 4 6 5 4 5 8 4 2 5 7 5 6 22 13 100 37 22 19 15 6 12 7 3 2 6 7 3 2 4 5 3 2 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 3 3 5 4 2 3 5 4 2 4 5 4 2 4 5 4 2 4 5; 1HNMR: 77 76 m 2H | 74 73 dq 2H J 9 84 | 37 37 m 4H | 36 36 t 2H J 9 | 25 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=C(O)CCCC1(C)C | ir: 4 3 3 4 6 4 6 10 5 4 3 3 3 3 3 3 3 5 7 4 4 5 8 5 8 7 15 51 70 12 8 4 3 4 4 10 4 8 22 13 6 4 5 2 3 3 6 2 3 3 5 5 3 3 3 4 5 3 4 2 3 3 5 3 4 3 3 3 6 4 4 3 7 3 3 4 7 30 3 2 3 3 2 2 3 3 2 3 8 13 7 24 7 6 7 6 4 13 51 15 9 12 9 3 4 5 30 9 5 6 4 3 8 4 4 4 5 4 5 6 7 6 3 4 4 3 3 4 5 4 3 4 3 3 2 3 4 13 5 3 7 8 3 3 3 2 2 3 3 2 2 4 3 1 2 6 4 100 10 0 2 4 3 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 2 2 2 2 2 2 2 2 3 2 3 3 3 2 2 2 3 3 2 3 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 3 3 3 3 3 4 3 3 2 3 3 4 8 20 7 3 2 3 4 13 59 34 22 8 9 3 2 3 3 2 2 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; 1HNMR: 43 42 q 2H J 71 | 24 23 m 2H | 18 17 m 4H | 12 12 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(C)c(C)cc(N)c1N | ir: 1 3 5 4 7 6 6 4 3 4 3 7 3 5 5 3 6 7 15 2 3 4 5 9 4 5 3 7 4 5 9 8 2 6 3 3 1 1 2 1 1 2 4 8 1 3 1 1 1 0 2 1 1 0 1 1 0 1 0 1 1 0 2 1 3 2 1 0 2 3 2 2 2 1 3 5 6 2 1 1 0 1 2 4 2 4 2 3 0 0 1 0 0 0 0 0 0 0 1 2 2 1 0 1 0 1 0 3 2 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 2 1 1 0 0 0 1 0 0 1 1 1 1 1 4 2 2 1 3 2 1 0 1 1 2 7 3 14 14 13 3 1 2 27 31 4 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 2 1 2 1 6 3 1 0 0 0 0 0 1 0 0 0 1 1 1 1 2 2 21 57 7 2 3 0 1 1 1 1 2 8 100 27 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; 1HNMR: 65 65 s 1H | 58 58 s 2H | 43 43 s 2H | 39 38 s 3H | 24 24 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1cnc2[nH]cc(I)c2c1 | ir: 1 3 2 2 2 2 2 5 2 2 1 2 3 2 1 10 2 1 1 8 2 2 2 1 1 2 2 2 6 2 1 2 2 1 8 1 13 2 1 4 8 26 3 2 2 2 2 2 2 1 2 3 2 5 11 100 18 5 2 1 2 5 22 2 2 3 15 7 2 2 2 3 20 4 7 1 2 2 2 2 2 2 8 2 5 2 1 2 2 10 2 1 2 3 3 2 2 2 1 4 62 10 1 1 2 2 1 3 28 18 1 2 3 2 0 17 7 4 2 2 2 2 1 2 7 54 7 2 14 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 1 1 2 2 1 1 10 7 2 2 2 1 2 4 2 2 1 2 1 1 1 2 2 2 2 2 2 2 2 1 2 1 1 2 2 2 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 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 6 23 23 3 4 7 17 7 10 4 3 1 2 2 1 1 2 2 1 1 2 2 1 1 3 5 18 29 3 1 3 4 2 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 1 1; 1HNMR: 86 86 d 1H J 16 | 84 84 d 1H J 64 | 82 82 d 1H J 18 | 78 78 d 1H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2OCCNC2C)cc1 | ir: 1 3 4 11 4 2 2 2 2 2 2 2 2 4 5 2 3 2 3 2 2 4 3 2 2 2 2 2 3 4 2 2 2 4 3 2 2 2 4 11 4 17 2 3 3 0 14 9 3 0 4 7 11 100 34 66 11 20 7 2 4 10 4 12 12 6 9 7 3 10 9 8 4 3 4 2 3 3 4 2 3 3 1 1 2 3 1 4 7 4 3 2 3 5 2 2 3 4 7 2 3 2 2 2 3 4 20 6 6 2 10 30 9 3 5 33 52 29 4 3 5 4 3 3 3 2 3 7 4 12 4 4 3 3 2 2 2 2 2 2 2 1 1 2 2 2 2 5 15 16 6 4 10 3 2 2 2 2 2 2 2 1 3 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 3 3 2 4 2 2 4 3 4 3 10 4 12 51 16 6 2 2 3 3 3 2 2 2 2 2 2 2 3 3 4 6 39 86 4 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 72 72 m 2H | 69 68 m 2H | 47 46 m 1H | 39 39 ddd 1H J 17 44 114 | 38 38 m 1H | 38 38 s 3H | 35 34 m 1H | 30 29 dtd 1H J 17 43 139 | 29 28 dtd 1H J 16 43 137 | 27 27 dt 1H J 42 66 | 11 11 dd 3H J 15 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CCOc1cc(S(C)(=O)=O)ncn1 | ir: 10 7 5 7 10 7 7 15 22 15 21 12 10 7 7 9 10 12 17 8 9 7 6 8 8 6 7 8 8 7 8 9 9 7 9 21 50 67 17 10 9 8 7 9 8 5 7 9 7 5 7 10 8 8 8 10 8 5 8 10 7 5 8 10 26 17 51 58 16 11 11 9 8 8 10 9 8 24 23 8 7 8 15 23 44 33 15 14 10 8 8 8 18 10 9 8 6 7 9 8 6 7 13 23 14 23 25 18 7 8 10 20 7 9 10 7 6 8 9 11 12 15 12 11 7 9 11 7 6 8 9 7 8 8 9 7 6 9 10 0 51 100 7 8 8 8 8 7 7 8 7 7 7 8 8 7 8 56 24 11 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 8 8 7 6 8 8 6 6 8 8 6 6 8 8 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 7 6 7 8 7 6 7 8 7 6 8 8 7 6 8 8 6 6 8 8 7 7 8 8 6 7 8 9 13 14 11 9 8 8 9 8 7 7 10 8 7 19 18 20 26 16 16 11 9 10 8 7 6 7 8 7 6 7 8 7 6 8 8 7 6 7 8 7 6 8 8 7 7 8 8 6 7 8 8 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 7 6 7 8 7 6 7 8 7 6 7 8 7 7 8 8 7 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; 1HNMR: 86 86 d 1H J 14 | 76 76 d 1H J 14 | 49 49 q 2H J 26 | 34 33 s 3H | 19 18 t 3H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCN1CCC(c2cccc(NC(=O)C3CC3)c2)CC1)c1ccc(F)cc1 | ir: 5 7 2 2 1 4 8 2 3 3 2 3 7 3 6 4 11 6 3 2 1 8 12 8 2 2 1 4 6 17 24 9 3 8 7 12 5 6 33 49 18 12 14 6 8 10 32 20 12 9 4 15 21 8 6 19 26 29 10 3 2 1 1 1 3 3 8 23 25 10 3 2 7 4 7 1 2 3 3 2 3 2 44 5 22 25 28 28 7 22 6 8 1 2 2 2 2 2 12 12 11 19 11 7 39 16 2 3 4 4 5 6 7 5 3 3 3 5 14 4 4 4 13 6 20 14 6 6 11 8 7 7 15 2 2 7 5 6 8 10 28 43 16 7 3 3 32 32 27 100 30 7 2 11 2 3 27 25 4 0 1 6 7 40 5 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 2 4 5 3 2 3 8 7 11 19 4 52 52 61 11 6 8 4 3 9 2 3 2 2 2 1 2 1 3 1 2 2 3 3 7 34 52 11 7 2 1 2 2 1 1 2 1 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1; 1HNMR: 90 90 s 1H | 80 79 m 2H | 75 75 ddd 1H J 12 21 79 | 74 74 td 1H J 6 22 | 72 72 t 1H J 78 | 72 71 m 2H | 70 69 ddt 1H J 9 21 77 | 30 29 m 4H | 26 26 t 2H J 64 | 25 25 m 1H | 25 23 m 3H | 20 19 ddt 2H J 54 82 131 | 19 18 tt 2H J 63 87 | 17 16 ddt 2H J 54 82 128 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)C[C@@H]1NCc1ccccc1 | ir: 4 3 7 3 5 7 7 8 7 8 13 8 4 17 2 3 2 2 5 2 4 11 2 2 1 9 3 2 2 5 13 18 16 7 25 5 5 3 11 28 49 42 13 1 6 7 4 8 14 8 11 3 2 3 2 0 2 4 2 3 3 4 1 2 3 5 8 3 14 9 9 15 4 4 5 3 4 3 6 4 11 9 2 1 3 3 10 52 24 4 9 4 2 2 3 2 3 9 5 3 2 1 1 2 3 3 2 6 10 32 15 6 3 3 2 3 2 4 7 6 7 6 2 8 6 3 5 5 2 2 3 2 8 17 7 28 14 4 3 1 1 4 19 32 19 8 4 4 2 1 2 4 13 6 3 1 1 1 1 1 2 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 2 2 1 2 2 2 2 3 3 5 6 21 12 15 54 43 15 4 1 2 8 22 60 6 3 2 2 1 2 1 2 2 4 11 100 11 10 7 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 72 m 16H | 42 41 m 1H | 42 42 s 1H | 40 39 ddt 1H J 10 51 139 | 39 38 dd 1H J 27 120 | 39 38 m 2H | 36 36 dd 1H J 54 120 | 33 33 ddq 1H J 39 67 77 | 31 31 d 1H J 58 | 29 28 dt 1H J 50 79 | 21 20 ddd 1H J 40 75 141 | 19 18 ddd 1H J 47 67 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncccc1C#N | ir: 11 5 6 19 7 5 4 4 5 4 4 4 5 4 4 4 5 8 4 5 5 4 4 4 5 5 8 4 4 8 9 5 4 5 5 4 5 33 27 8 5 5 8 4 4 5 4 3 15 4 4 5 4 4 5 5 5 4 5 5 5 5 5 14 7 5 5 5 6 16 7 5 4 4 5 5 4 4 5 5 4 5 5 5 4 12 11 5 5 6 18 5 9 5 5 4 4 4 4 4 4 4 4 5 5 5 4 4 4 5 4 5 4 5 4 4 5 5 5 5 5 16 10 6 5 5 5 5 4 6 8 5 5 24 54 9 5 17 6 7 6 4 4 5 6 42 6 5 5 5 5 7 5 7 18 16 5 5 5 5 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 5 4 3 5 6 4 0 58 0 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 5 4 4 5 5 4 5 6 5 5 5 5 5 4 5 5 5 5 6 8 8 5 10 100 16 9 5 4 5 5 4 4 5 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 86 85 dd 1H J 20 33 | 79 79 dd 1H J 21 65 | 74 73 dd 1H J 34 65 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CONc1nc(SC)nc(Cl)c1-c1c(F)cc(F)cc1F | ir: 7 10 10 14 11 10 9 15 8 7 7 7 11 9 11 12 10 9 8 9 7 7 8 7 7 8 8 17 16 9 8 9 9 9 11 8 9 7 9 17 25 19 30 9 15 13 12 13 9 9 8 7 9 12 8 7 9 10 9 10 8 11 13 10 17 26 78 16 12 9 7 8 7 7 7 7 7 7 7 7 7 7 7 7 9 14 7 7 7 7 6 7 8 8 7 7 7 10 7 7 7 7 7 15 9 7 7 9 8 8 7 12 14 13 7 13 19 22 11 9 8 8 7 8 8 7 7 8 9 9 11 9 11 11 31 7 6 9 8 6 55 19 7 13 14 0 50 17 40 20 27 100 14 13 43 4 6 9 7 6 37 9 7 5 7 8 7 6 7 8 7 6 7 8 7 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 9 15 8 9 29 17 9 9 13 7 7 7 10 7 7 7 7 7 7 7 7 7 8 8 7 9 8 10 10 30 37 17 10 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6; 1HNMR: 91 90 s 1H | 70 70 ddd 2H J 10 115 123 | 37 37 s 3H | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCCOCCOCCOCCCO | ir: 3 5 5 5 5 4 4 7 12 4 4 6 3 4 3 5 4 3 3 3 1 1 2 1 2 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 2 2 3 2 1 4 4 3 5 12 10 2 1 1 1 1 1 1 1 0 2 3 2 3 5 7 12 22 20 30 5 7 5 10 20 8 3 2 2 3 1 1 1 1 1 1 1 2 1 2 3 2 2 3 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 2 1 2 4 3 1 1 1 3 1 1 2 4 7 3 3 3 2 2 3 10 6 42 52 100 13 11 4 2 2 3 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 37 36 m 12H | 36 35 t 4H J 64 | 26 25 t 2H J 58 | 19 18 p 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)c1ccc(O)c(O)c1 | ir: 3 5 3 4 6 5 5 11 19 12 18 31 50 18 38 21 5 7 16 8 5 4 5 3 2 5 4 2 3 5 3 1 2 8 9 4 6 13 3 8 3 3 2 2 3 5 5 4 6 6 5 6 4 9 5 4 11 6 2 2 2 5 4 2 5 7 7 4 6 4 4 3 3 4 3 4 8 8 25 32 7 5 15 26 58 36 16 13 8 6 4 4 6 6 8 14 50 12 3 2 3 3 0 2 20 4 1 2 2 2 1 2 3 2 1 3 5 5 7 3 4 8 13 4 8 7 6 3 3 2 3 4 7 6 3 3 3 1 1 4 5 8 13 12 9 23 7 3 2 3 5 5 4 1 2 4 2 1 1 2 2 1 1 2 2 1 2 3 2 0 1 3 2 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 4 2 2 3 4 2 2 2 3 3 1 2 3 2 1 2 4 3 2 5 18 15 5 26 8 4 0 3 21 100 45 89 91 8 5 2 2 2 2 1 1 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 2 3 3 2 2 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 1 2 1 1 1 2 1 1 1 2; 1HNMR: 87 87 s 1H | 76 75 dd 1H J 20 93 | 73 72 d 1H J 21 | 72 72 s 1H | 69 68 d 1H J 93 | 30 29 q 2H J 76 | 12 12 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC(=O)C2CC=CC=C12 | ir: 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 1 0 0 0 1 0 0 7 3 0 4 1 1 1 1 2 10 3 0 1 0 0 0 0 0 0 3 0 0 0 1 2 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 5 0 0 0 0 1 3 0 1 0 3 0 0 0 0 0 2 1 0 0 0 1 4 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 2 0 1 0 1 1 1 17 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 2 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 73 72 ddq 1H J 10 21 75 | 65 64 ddq 1H J 9 75 85 | 62 61 dtt 1H J 15 64 95 | 40 39 ttd 1H J 10 18 55 | 26 25 dddt 1H J 9 55 64 154 | 24 23 dddt 1H J 10 55 64 154 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)Nc1cnc2cc(OCc3ccccc3)ccc2c1O | ir: 3 1 1 2 3 1 0 1 2 2 1 2 2 2 1 2 2 2 3 4 5 2 3 3 2 2 3 6 11 3 3 4 3 1 2 4 6 6 12 28 19 16 19 9 7 10 5 9 35 23 4 3 4 2 2 6 4 3 3 6 12 4 1 5 3 3 3 9 21 6 4 3 1 0 1 2 1 2 3 2 1 0 8 3 1 3 12 45 3 17 2 20 6 4 5 3 7 6 5 2 1 1 1 1 1 1 1 1 3 3 3 4 2 4 3 1 2 3 3 3 3 2 3 2 2 2 2 3 1 1 2 1 1 9 3 5 4 9 21 31 1 2 5 5 3 27 5 2 2 8 26 2 2 4 6 31 15 1 2 5 3 0 0 1 1 0 5 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 3 1 1 1 2 2 3 3 9 6 4 19 52 47 4 4 3 1 0 3 13 100 6 1 1 1 1 1 1 2 1 1 3 3 2 6 28 8 7 5 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1; 1HNMR: 89 88 s 1H | 86 86 s 1H | 84 84 s 1H | 82 81 d 1H J 87 | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 72 72 d 1H J 23 | 68 68 dd 1H J 21 87 | 51 50 d 2H J 9 | 23 22 t 2H J 62 | 17 16 qt 2H J 62 76 | 10 9 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccn(-c2ccsc2)c(=O)c1 | ir: 9 3 1 2 4 3 3 3 3 2 2 2 5 3 1 3 3 5 4 7 4 4 4 8 5 5 6 5 3 2 1 3 3 2 2 2 3 3 3 7 5 7 10 15 28 41 21 9 25 12 10 10 11 7 5 8 6 12 22 11 33 22 9 14 7 0 15 100 37 34 33 53 30 13 8 5 8 6 5 6 15 3 9 4 2 2 3 4 5 12 5 12 17 30 5 3 3 2 2 2 2 2 3 7 10 3 3 2 3 2 4 2 6 5 2 2 4 3 2 5 19 12 12 11 4 4 4 10 7 14 7 14 35 19 44 15 6 8 5 3 4 10 7 3 4 5 2 4 4 21 9 3 2 10 6 2 5 5 8 17 7 4 4 4 15 8 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 2 2 2 2 2 2 3 2 2 2 5 2 3 5 3 3 4 5 5 22 90 24 26 10 5 6 5 5 1 9 9 10 30 14 31 10 9 11 8 19 34 81 21 3 5 5 5 2 1 3 2 2 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 d 1H J 77 | 76 75 t 1H J 17 | 74 73 dd 1H J 16 53 | 73 73 dd 1H J 16 53 | 69 68 dq 1H J 10 77 | 65 65 q 1H J 13 | 38 37 tt 2H J 11 66 | 28 27 t 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)n1ncc(OCc2ccc(C(=O)OCCF)cc2)c(Cl)c1=O | ir: 9 10 14 5 8 11 10 9 5 15 6 8 12 15 16 15 6 9 15 24 16 9 9 12 10 6 6 5 7 4 6 5 6 5 4 5 4 4 4 5 4 4 5 4 4 4 17 9 29 62 9 10 10 16 10 8 6 12 14 19 11 9 15 11 7 6 7 25 11 14 12 6 5 5 5 6 14 9 8 6 4 5 4 4 4 5 4 5 8 7 8 22 7 5 7 6 6 5 7 7 9 7 8 5 8 6 5 5 8 7 7 10 7 6 6 31 75 16 5 10 9 10 16 16 26 20 20 12 19 13 15 11 14 100 9 6 5 5 5 6 32 34 15 74 27 13 7 6 4 21 6 12 10 4 5 23 25 96 37 0 3 6 5 3 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 6 5 6 5 6 5 5 5 5 4 5 7 19 30 20 37 49 27 11 7 6 5 5 5 5 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 79 79 m 2H | 74 74 dq 2H J 10 83 | 71 71 s 1H | 53 53 t 2H J 9 | 44 43 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1cccc(F)c1C#N)S(C)(=O)=O | ir: 26 10 5 11 10 5 21 20 5 3 2 5 5 3 1 6 2 2 11 6 8 3 2 2 1 3 3 2 2 2 1 1 5 2 5 11 8 2 3 2 2 2 15 7 4 1 10 24 16 16 10 0 1 1 1 1 2 7 3 3 1 2 1 1 2 3 18 28 16 13 29 8 6 11 8 2 3 3 1 1 8 9 10 7 7 9 38 56 72 100 28 16 4 1 7 5 0 1 3 2 0 4 14 27 12 8 4 3 2 2 2 1 0 1 2 1 1 2 4 9 4 6 12 5 1 2 2 1 1 1 2 1 3 2 2 1 1 1 1 6 21 2 2 1 1 2 2 2 1 2 2 1 1 2 2 7 10 1 5 3 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 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 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 2 2 2 3 2 2 0 1 2 1 0 1 2 1 1 7 14 14 12 10 18 14 15 4 6 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 ddd 1H J 52 72 79 | 71 70 m 2H | 35 34 s 3H | 29 29 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)Nc1nc(-c2cnc(N)nc2)cc2ccn(CCO)c(=O)c12 | ir: 6 4 9 6 8 9 2 8 14 14 13 22 23 16 18 9 38 22 17 8 6 11 13 12 8 7 9 8 14 10 19 40 21 31 13 38 42 76 20 24 14 15 17 16 6 15 8 8 43 92 21 10 6 7 9 13 9 7 5 4 6 8 4 11 10 18 23 19 5 6 6 4 4 3 2 3 4 3 4 2 2 2 2 2 3 3 3 4 24 4 2 4 7 14 4 12 26 28 16 4 3 3 7 10 20 9 3 3 5 4 2 3 3 5 3 3 6 6 6 5 11 9 6 4 7 10 7 8 10 3 9 11 9 4 4 3 10 14 12 54 78 22 8 13 72 98 100 23 11 14 13 80 50 35 46 10 7 7 15 69 23 4 6 26 61 45 10 0 2 4 2 0 2 3 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 2 2 2 3 2 2 2 2 2 4 3 5 3 5 4 5 11 7 8 13 28 15 29 23 13 4 7 3 4 5 4 5 5 5 6 3 6 20 34 10 8 14 56 33 35 10 20 10 6 58 85 6 4 5 3 3 3 3 2 2 2 1 2 2 1 1 2 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 89 s 2H | 76 76 s 1H | 76 76 s 1H | 72 71 dt 1H J 9 77 | 68 68 d 1H J 75 | 66 66 s 2H | 40 40 td 2H J 9 59 | 38 38 q 2H J 59 | 37 37 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(C2CCCC(=O)N2c2ccc(Cl)cc2)cc1 | ir: 2 3 3 3 4 3 4 3 3 5 6 6 3 4 5 5 10 9 5 2 1 1 1 1 1 4 1 2 13 36 15 5 1 1 3 4 2 1 1 1 1 7 1 2 2 4 7 10 9 10 18 24 37 34 20 36 100 8 6 5 9 2 2 1 2 3 3 2 16 19 2 3 3 2 2 1 1 2 1 1 1 1 2 1 1 7 6 3 3 5 3 2 5 2 15 3 6 4 11 2 1 2 14 2 2 1 2 2 2 2 2 3 5 17 8 3 7 4 9 12 5 5 8 13 16 9 6 9 5 2 2 1 1 13 9 2 1 1 1 1 3 2 10 21 20 15 23 88 71 47 12 2 28 5 5 3 2 1 1 2 1 3 3 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 3 5 7 2 4 2 2 12 7 22 8 98 42 63 21 9 2 8 6 4 1 1 2 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 73 72 m 4H | 72 72 m 2H | 72 71 m 2H | 50 50 tt 1H J 7 61 | 27 25 m 2H | 23 22 m 1H | 23 23 s 3H | 22 21 dddd 1H J 55 62 82 130 | 20 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2ccccc2/C1=N/c1cccc(C(F)(F)F)c1 | ir: 1 1 7 3 2 2 2 1 3 8 27 29 13 5 5 8 7 15 4 3 2 1 1 2 3 3 2 3 2 1 4 4 15 4 4 7 10 4 2 1 1 2 1 5 9 7 4 10 14 1 3 6 3 2 1 1 1 1 1 1 1 1 1 1 2 6 2 3 5 6 2 2 1 4 4 2 1 1 2 2 4 3 2 2 2 1 1 1 1 1 1 1 9 6 3 3 14 19 13 20 5 2 1 3 6 13 0 2 2 4 2 1 2 2 7 16 6 3 2 1 1 1 1 1 1 1 2 7 6 42 7 2 1 1 1 1 3 9 1 6 27 6 2 1 1 1 1 1 2 1 1 4 7 0 2 12 12 3 12 11 8 18 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 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 0 1 1 2 0 1 2 2 0 2 6 13 100 49 6 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 6 50 25 4 7 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; 1HNMR: 97 97 s 1H | 81 81 dd 1H J 16 70 | 76 74 m 5H | 74 73 td 1H J 23 70 | 72 71 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=O)C1C(=O)C(OC)=CCC1(C)C | ir: 5 7 4 3 2 4 4 2 4 7 2 1 0 2 2 1 1 2 1 2 2 7 10 12 2 1 3 6 5 1 1 2 2 5 5 2 1 2 1 1 3 3 1 3 11 17 6 11 2 3 1 0 1 2 1 0 2 3 1 0 3 3 2 1 7 6 16 13 4 4 2 0 9 4 7 2 3 2 1 1 4 9 31 8 4 19 30 5 2 2 3 2 1 2 2 0 1 1 0 1 1 1 1 1 1 4 10 2 1 1 1 3 4 3 5 2 3 2 2 2 3 6 3 3 2 1 1 5 7 2 3 8 9 9 10 100 17 8 3 1 1 2 2 11 16 5 2 4 2 4 1 1 1 0 0 1 1 3 1 1 1 0 0 1 0 0 0 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 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 1 1 1 1 3 1 3 2 5 4 4 10 28 7 17 2 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 61 60 t 1H J 55 | 44 43 q 2H J 71 | 38 38 hept 1H J 15 | 37 37 s 2H | 23 22 dd 1H J 55 159 | 22 21 dd 1H J 55 159 | 13 12 t 3H J 71 | 12 11 d 3H J 16 | 11 11 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)Cc1cc2c(o1)CCN(C(=O)OCCCCc1ccccc1)C2 | ir: 12 13 11 9 4 98 55 27 15 16 6 11 0 7 3 2 1 3 7 1 1 7 6 4 2 2 2 2 2 5 4 3 5 3 4 3 2 15 34 100 19 22 29 18 17 3 4 2 3 3 4 6 5 4 8 5 6 5 4 3 3 2 3 5 12 6 4 9 14 9 4 5 7 26 6 12 6 18 7 8 3 3 3 24 16 5 2 6 8 7 5 9 19 30 13 9 14 14 12 16 4 4 4 2 3 2 1 4 7 4 3 7 15 34 42 21 32 26 23 26 11 21 3 5 3 7 12 4 4 20 17 6 8 17 5 22 12 17 17 4 3 3 18 58 15 47 4 6 5 4 77 25 8 4 4 7 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 3 2 2 3 6 6 6 8 4 6 4 3 6 6 19 45 16 18 64 41 30 13 6 4 2 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 72 m 3H | 72 71 ddt 2H J 9 17 78 | 60 60 p 1H J 9 | 44 44 d 2H J 7 | 42 41 t 2H J 63 | 41 41 d 2H J 7 | 37 37 m 2H | 29 28 m 2H | 28 27 s 5H | 26 26 tt 2H J 9 79 | 18 17 ttd 2H J 9 63 73 | 17 16 pd 2H J 11 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccc(Cl)cc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)COc1ccccc1 | ir: 12 20 7 4 4 3 5 7 4 4 3 3 2 3 5 2 1 3 2 2 4 5 22 5 2 2 2 2 3 8 6 5 5 6 2 5 13 12 20 20 7 19 5 5 3 3 3 2 6 2 2 3 3 6 10 12 5 9 9 3 2 1 1 2 2 2 4 2 8 4 3 3 4 2 2 2 2 2 6 4 2 1 2 2 1 2 3 3 3 15 14 4 4 8 7 4 3 4 6 3 2 2 3 3 8 6 4 4 4 3 4 8 3 2 3 3 3 3 4 4 3 4 4 5 7 2 2 1 2 1 1 1 2 4 3 13 3 2 2 2 1 4 5 33 15 24 37 17 9 7 5 13 12 3 2 1 1 1 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 3 5 2 3 3 2 2 2 4 18 11 17 48 23 12 4 3 1 0 27 100 8 6 2 0 2 2 1 1 1 2 1 2 4 6 7 11 7 9 6 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 6H | 70 70 m 3H | 61 60 t 1H J 59 | 46 45 ddt 1H J 18 39 58 | 44 43 m 2H | 42 42 m 1H | 40 39 m 2H | 38 37 dddq 1H J 17 35 56 74 | 37 36 ddd 1H J 36 52 129 | 36 35 ddt 2H J 36 53 126 | 35 34 dddd 1H J 18 35 53 118 | 32 32 m 1H | 22 21 dddd 1H J 41 55 73 127 | 21 20 dddd 1H J 37 52 71 123 | 20 17 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1cccc(NCCCN)c1 | ir: 13 13 43 13 7 6 4 6 8 5 7 8 7 7 3 6 6 5 3 5 6 8 4 4 4 3 2 3 2 2 3 4 5 7 4 31 58 23 7 6 6 4 2 6 3 1 4 14 18 15 6 5 10 8 14 13 19 35 6 6 5 5 2 2 5 6 3 18 38 100 26 8 4 3 4 5 2 2 4 4 3 5 21 3 3 3 3 3 1 2 6 6 3 2 4 3 1 2 4 4 1 2 4 3 3 11 13 4 2 4 5 2 0 2 4 4 2 3 3 4 2 10 10 11 13 11 4 8 5 22 19 7 8 8 9 57 18 5 5 6 10 13 12 11 12 7 11 33 14 7 4 2 9 5 3 1 3 7 2 0 1 3 3 7 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 2 2 2 1 1 2 2 1 3 4 2 1 2 2 2 1 2 6 5 0 4 25 17 8 4 4 3 2 2 3 2 2 2 4 4 16 13 10 6 4 4 6 7 36 25 40 39 9 12 7 2 2 3 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 74 74 m 2H | 71 71 m 1H | 68 67 m 1H | 53 52 t 1H J 46 | 33 32 q 2H J 48 | 30 30 s 5H | 29 29 tt 2H J 49 62 | 18 17 p 2H J 49 | 16 15 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2cc(Oc3ccnc(CBr)n3)ccc12 | ir: 5 3 2 4 2 13 5 6 2 2 6 4 6 2 1 4 6 5 3 5 5 2 2 1 1 3 3 6 2 2 5 4 19 9 8 7 20 45 8 13 6 2 2 15 52 25 7 2 10 5 7 2 1 3 1 0 8 15 5 3 6 2 1 5 7 14 3 2 1 1 9 16 7 18 4 4 4 4 1 1 2 2 1 1 1 1 1 3 2 2 2 6 3 2 1 1 2 2 3 20 3 4 9 7 1 2 2 10 9 2 6 3 4 3 2 3 3 8 5 22 20 5 3 5 3 5 3 3 1 2 4 5 4 3 14 40 3 4 6 12 3 5 6 100 19 15 6 35 41 8 11 7 25 31 10 18 65 9 16 9 5 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 2 2 1 2 3 3 3 8 13 12 12 33 14 4 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 d 1H J 88 | 83 83 d 1H J 48 | 81 80 dd 1H J 13 74 | 80 80 dd 1H J 24 84 | 79 78 m 1H | 76 75 t 1H J 75 | 74 74 t 1H J 23 | 66 65 d 1H J 49 | 44 43 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@H]12 | ir: 5 4 3 4 5 1 5 3 2 2 2 3 2 3 1 2 2 3 2 7 5 5 8 5 1 2 2 3 9 2 4 2 5 5 4 2 1 5 3 2 2 3 2 2 2 4 1 2 3 1 1 2 4 17 12 14 4 5 3 2 5 4 6 1 4 12 14 17 15 6 11 13 7 9 6 5 3 4 6 2 4 14 38 35 23 75 11 18 15 12 13 6 14 10 6 7 2 5 6 2 2 2 6 6 8 9 5 5 7 3 3 3 2 1 3 3 3 4 10 10 12 5 3 4 3 5 2 7 2 3 3 2 2 4 2 2 3 2 2 6 10 3 3 1 2 2 2 0 1 2 5 6 5 16 6 4 6 1 1 2 1 1 5 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 2 3 2 1 3 3 9 6 5 2 5 12 15 7 14 28 16 17 52 35 12 6 12 7 8 12 100 9 5 2 3 7 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 0 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; 1HNMR: 71 70 dd 1H J 7 85 | 68 67 dd 1H J 21 85 | 67 66 dt 1H J 9 19 | 58 57 m 1H | 56 55 tt 1H J 18 60 | 53 52 dt 1H J 20 161 | 51 51 dt 1H J 20 106 | 39 38 tdd 1H J 17 48 65 | 38 38 s 2H | 31 30 m 3H | 28 27 ddt 1H J 9 75 143 | 26 25 m 1H | 25 24 m 2H | 23 22 dddd 1H J 10 60 68 154 | 21 20 dddd 1H J 37 66 91 131 | 20 19 ddd 1H J 66 92 126 | 19 18 ddt 1H J 65 93 132 | 16 15 ddd 1H J 65 91 125 | 11 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1-c1c(O)ccc(-c2cccnc2)c1O | ir: 32 44 40 27 33 14 32 11 11 9 8 9 9 8 10 8 8 9 9 8 9 8 8 9 13 12 10 9 10 9 9 10 9 12 25 10 11 10 10 10 15 12 37 15 10 9 9 9 9 9 8 8 9 15 22 15 11 9 9 9 9 9 9 12 10 13 16 10 11 20 9 8 12 10 11 9 11 33 29 12 13 12 11 11 13 35 23 18 24 18 11 11 9 10 27 9 8 11 8 14 8 8 8 10 9 8 8 8 8 9 9 14 22 10 9 8 9 9 9 9 21 9 8 9 8 8 9 9 9 10 14 8 8 9 8 9 11 11 19 11 12 9 10 10 9 9 9 21 8 10 9 23 13 19 10 10 23 11 9 9 9 13 8 8 8 8 9 8 8 8 8 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 8 8 9 9 8 8 9 9 8 8 9 8 8 8 8 8 7 8 9 8 7 8 9 8 7 8 9 8 7 8 9 9 8 9 12 9 10 16 71 27 13 11 17 9 0 38 100 51 34 9 5 9 10 7 6 9 9 7 7 9 9 7 7 8 8 7 7 8 8 7 7 8 8 7 8 8 8 7 8 8 8 7 8 8 8 8 8 9 8 8 8 8 8 8 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 95 95 s 1H | 87 86 dd 1H J 17 48 | 86 86 m 2H | 78 77 dt 1H J 18 82 | 77 77 td 1H J 12 77 | 74 73 m 2H | 73 72 m 2H | 72 72 d 1H J 86 | 67 67 d 1H J 88 | 24 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C(=O)O)cc(Cl)c2[nH]c(C)nc12 | ir: 1 1 1 0 1 1 1 1 1 2 5 2 3 2 3 4 1 8 8 3 5 37 100 36 7 9 2 2 2 1 2 3 3 1 0 1 1 2 0 1 1 1 1 3 2 0 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 3 1 2 1 1 1 0 6 1 3 1 1 2 4 1 3 9 92 4 1 1 4 3 1 1 2 3 1 1 1 1 0 0 0 1 0 0 1 0 0 1 6 1 2 1 0 0 1 4 1 1 1 1 1 0 0 1 1 0 2 21 1 1 2 1 1 1 1 0 1 1 10 2 0 0 1 0 0 2 24 2 1 1 5 8 3 18 1 1 5 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 1 1 1 2 1 0 1 1 2 1 1 8 1 1 1 1 2 1 1 1 6 50 1 0 0 2 0 1 0 0 0 0 0 0 1 1 3 32 2 1 1 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 s 1H | 39 39 s 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCC1COCCN1CCO | ir: 3 11 4 4 6 19 7 2 5 15 16 11 3 2 1 1 2 1 1 0 0 3 0 1 1 0 1 10 2 1 1 1 0 1 1 1 0 2 3 3 2 3 2 1 2 1 1 1 2 2 12 1 3 1 1 1 1 3 4 1 1 0 1 0 2 3 1 1 1 1 1 1 0 3 1 1 1 1 0 0 0 1 1 1 8 21 7 5 37 27 4 5 2 3 1 2 1 2 6 2 4 1 1 1 1 1 1 2 3 2 0 2 1 2 1 1 0 1 3 1 1 1 0 1 1 2 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 2 2 1 1 1 1 2 1 6 9 4 1 0 1 0 0 0 1 3 5 100 10 4 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 38 36 m 5H | 35 35 dd 1H J 47 103 | 32 31 t 1H J 60 | 28 27 m 2H | 27 26 m 2H | 27 26 m 1H | 17 16 dtd 1H J 67 78 126 | 15 13 m 2H | 14 12 m 9H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C=CC(=O)c1cccc(N2CCCCC2=O)c1 | ir: 16 7 1 8 14 7 5 9 14 13 16 14 14 7 2 9 12 6 3 9 10 5 3 10 14 13 56 13 11 10 8 11 19 13 12 15 70 24 5 14 12 0 5 12 10 1 15 77 63 10 11 22 7 9 5 13 7 0 7 12 7 5 13 14 9 21 9 18 26 8 25 12 9 5 12 14 6 2 18 14 22 21 71 43 30 11 12 13 9 10 21 28 11 9 23 10 6 5 10 8 3 8 14 14 14 53 18 16 9 17 17 14 8 21 23 19 14 21 22 11 7 10 20 12 20 19 24 17 38 14 20 7 10 21 15 9 14 24 32 29 17 40 16 16 60 55 20 9 12 100 48 3 6 21 9 5 17 12 8 2 5 13 19 15 9 18 14 8 9 10 6 1 6 12 5 1 7 11 5 1 7 10 5 1 7 10 4 2 7 9 4 2 8 9 3 3 8 8 3 3 8 8 3 3 9 8 3 4 9 7 2 4 9 7 2 4 9 7 1 5 10 6 1 5 10 6 1 5 10 5 1 6 10 5 1 6 10 5 1 6 9 4 2 7 9 4 2 7 9 4 3 8 8 3 3 8 8 3 3 8 8 3 4 9 7 3 5 10 7 3 5 10 9 6 15 15 13 6 8 15 10 6 12 26 51 22 40 97 50 27 19 25 12 4 9 11 6 3 7 9 5 3 7 8 5 3 7 8 5 3 7 7 4 4 7 7 3 4 8 7 3 4 8 7 3 4 8 6 3 5 9 6 3 5 9 6 2 5 9 6 2 5 9 5 2 6 9 5 2 6 9 5 2 6 8 5 3 6 8 4 3 7 8 4 3 7 8 4 3 7 7 4 4 7 7 3 4 8 7 3 4 8 6 3 5 8 6 3 5 8 6 3 5 8 6 2 5 9 6 2; 1HNMR: 77 76 m 2H | 75 74 m 2H | 74 73 m 1H | 64 63 d 1H J 141 | 39 39 dt 1H J 47 126 | 37 36 dt 1H J 46 126 | 29 29 d 6H J 11 | 25 25 m 2H | 19 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O | ir: 2 2 1 4 7 1 1 3 3 3 3 8 7 5 2 2 3 4 3 4 5 5 3 6 6 26 12 7 4 8 6 12 21 20 5 9 7 3 3 9 19 7 2 2 3 4 21 34 26 18 4 5 7 24 11 93 30 4 5 5 11 0 2 4 8 6 12 12 15 12 13 26 35 10 6 4 7 4 7 6 4 4 3 3 5 2 6 23 5 3 6 4 8 10 11 17 6 4 4 12 5 2 3 3 2 5 4 4 4 3 6 3 6 10 7 24 26 7 14 10 12 16 19 19 8 6 12 12 11 5 8 11 4 9 5 5 2 3 11 40 36 50 11 13 54 11 10 43 9 12 4 15 14 10 9 21 4 4 2 1 13 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 2 0 0 2 1 0 1 4 2 1 4 5 4 1 2 9 30 7 6 26 48 30 91 100 70 18 8 6 23 19 5 4 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 74 73 m 5H | 73 72 ddd 1H J 12 21 79 | 72 72 m 1H | 72 71 m 1H | 58 58 m 1H | 57 56 ddt 1H J 74 110 163 | 52 51 dq 1H J 13 164 | 50 49 dq 1H J 13 108 | 35 34 m 1H | 25 25 ddt 1H J 15 75 150 | 24 23 m 2H | 21 21 dd 1H J 79 136 | 12 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccccc1C(=O)N1Cc2ccccc2C(=O)N1 | ir: 6 3 3 3 7 4 4 7 9 8 2 5 3 7 12 5 5 7 1 17 3 8 2 10 8 5 3 10 7 3 7 5 6 6 9 13 10 24 41 13 16 46 21 40 11 2 3 4 2 2 2 3 2 0 3 4 2 1 2 4 4 1 4 6 2 1 2 3 2 1 4 3 1 1 7 4 2 1 2 3 2 1 4 6 1 1 3 4 4 7 5 3 2 2 5 5 2 3 4 4 6 2 3 2 0 4 4 2 1 2 3 2 0 2 3 2 1 4 12 6 21 9 26 7 5 5 3 3 2 7 6 12 5 4 7 7 4 13 17 3 3 5 7 3 5 6 25 6 12 25 5 9 11 5 4 15 8 7 8 48 10 4 2 1 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 2 2 4 4 14 19 100 22 9 4 4 1 1 2 3 1 0 2 3 1 1 3 3 2 2 5 6 4 10 60 49 36 19 14 11 6 4 4 3 2 2 3 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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; 1HNMR: 79 78 dd 1H J 16 80 | 78 77 dd 1H J 16 83 | 75 75 ddd 1H J 15 71 84 | 75 74 ddt 1H J 8 19 81 | 74 73 ddd 1H J 19 70 80 | 73 73 m 1H | 73 72 td 1H J 15 81 | 71 71 dd 1H J 15 83 | 62 62 q 1H J 51 | 49 49 d 2H J 9 | 29 28 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H]1C(=O)N(C)c2cnc(-c3scnc3-c3ccc(F)cc3)nc2N1C(C)C | ir: 3 3 3 4 7 3 3 5 5 3 3 3 4 7 4 4 3 6 11 7 6 5 7 9 11 6 5 4 6 3 3 5 9 13 7 10 6 5 11 8 13 34 39 9 3 5 6 4 5 4 3 6 5 37 20 7 5 6 3 4 7 3 3 2 4 4 4 5 4 11 3 3 3 3 5 4 4 4 5 25 9 4 4 6 4 3 4 5 3 4 3 4 7 10 3 3 4 6 5 4 4 4 3 4 4 4 6 4 13 18 5 6 4 3 5 5 4 5 7 8 11 9 5 6 9 9 5 5 5 13 8 10 22 18 6 8 9 36 21 9 9 1 0 100 8 11 7 6 17 26 3 33 6 4 3 3 3 2 3 5 56 13 3 1 2 4 3 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 3 4 3 3 3 3 3 3 3 3 3 3 5 4 5 9 5 5 19 19 4 3 4 4 3 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 89 89 s 1H | 86 85 s 1H | 77 77 m 2H | 72 71 m 2H | 45 45 p 1H J 74 | 44 43 tq 1H J 16 68 | 34 34 s 2H | 21 20 m 1H | 20 18 dqd 1H J 68 77 119 | 14 14 d 3H J 73 | 13 13 d 3H J 73 | 10 10 td 3H J 15 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)O)c(OCc2ccccc2)c(=O)[nH]1 | ir: 0 2 10 6 1 2 1 2 2 2 4 5 15 4 4 9 3 15 17 3 2 0 0 56 40 12 4 27 13 24 9 2 1 3 6 2 3 4 8 5 43 58 38 3 3 5 6 6 12 16 45 10 2 1 4 2 1 1 1 1 1 2 2 1 3 3 2 5 6 6 2 2 1 4 5 21 10 7 68 4 3 2 1 1 2 2 1 3 16 37 30 2 2 2 0 2 2 3 1 5 11 2 1 1 1 1 0 1 2 1 0 2 2 2 14 4 1 1 2 1 3 2 1 1 2 1 1 2 3 8 3 5 4 2 3 8 4 23 1 2 2 1 7 28 5 13 4 2 87 6 4 5 6 2 1 1 1 0 1 2 6 15 25 4 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 2 4 7 8 27 19 15 4 2 2 2 2 3 5 6 1 1 1 1 1 1 1 2 3 2 0 0 15 100 13 8 4 2 2 2 0 0 2 1 0 0 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 92 92 s 1H | 74 73 m 5H | 67 67 q 1H J 13 | 52 52 m 2H | 24 24 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)CCCS(=O)(=O)C1c1ccc2c(c1)OCO2 | ir: 26 2 1 2 5 19 27 2 2 2 2 1 2 5 2 2 2 2 3 2 8 4 2 2 2 1 2 2 3 2 2 1 1 7 18 3 2 1 20 2 2 2 2 2 3 16 2 23 12 2 3 2 2 2 8 5 2 5 4 2 3 2 2 1 8 32 2 4 6 66 9 8 3 2 2 3 2 3 2 3 1 1 3 3 3 21 7 41 6 2 9 14 100 4 2 1 3 5 8 2 2 2 2 2 2 6 6 15 15 5 2 2 2 3 3 8 6 5 2 4 5 9 4 3 2 2 4 4 11 5 2 2 2 2 2 2 1 2 2 2 2 3 15 3 2 1 1 2 2 0 27 0 1 6 2 1 1 2 2 1 1 7 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 1 2 1 2 2 1 1 2 2 1 1 1 2 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 12 2 3 5 7 8 8 7 9 31 5 5 7 19 3 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 71 70 m 1H | 69 69 d 1H J 81 | 67 67 dd 1H J 7 20 | 59 59 s 2H | 58 57 d 1H J 9 | 34 32 m 4H | 23 22 p 2H J 102 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCCOc2cc(Cl)cc(F)c21 | ir: 1 0 6 2 1 1 3 2 1 4 3 7 4 2 0 1 1 11 10 1 0 3 4 6 5 5 11 1 0 1 2 2 3 6 29 44 10 1 1 1 1 1 6 30 6 3 1 1 1 1 1 2 1 0 1 2 0 0 1 1 1 4 3 1 2 8 8 12 8 7 8 2 1 3 2 1 1 3 1 1 0 0 0 0 0 0 0 0 0 1 1 3 8 2 2 1 0 0 0 0 1 0 1 1 0 0 0 6 1 1 1 6 10 11 6 1 1 1 2 10 13 6 5 2 2 9 7 7 2 1 0 0 0 0 0 0 1 1 2 10 16 2 1 1 1 20 7 1 1 1 1 1 24 20 2 4 43 100 2 14 53 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 0 0 0 0 0 0 0 1 1 1 2 2 1 1 0 1 2 7 9 3 26 5 8 9 1 4 4 6 1 1 1 1 1 0 1 1 0 1 3 2 2 4 13 9 16 16 29 35 8 8 7 2 1 1 1 0 1 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; 1HNMR: 87 87 t 1H J 51 | 72 72 dd 1H J 22 121 | 69 69 d 1H J 22 | 43 42 t 2H J 46 | 38 37 q 2H J 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2cc(O)c(O)cc2[nH]1 | ir: 2 2 1 3 34 5 4 7 12 34 14 31 19 9 10 6 24 23 7 4 5 3 3 4 4 16 3 2 6 3 3 1 2 11 7 4 4 2 2 2 2 2 2 2 2 2 2 3 3 4 5 2 2 2 2 2 4 3 3 2 2 2 5 2 3 4 3 4 12 3 2 2 3 9 5 5 12 2 2 5 3 47 100 21 4 6 6 2 4 25 14 7 4 2 3 2 2 2 1 12 5 3 3 2 3 6 4 2 1 2 3 14 6 7 3 3 3 4 3 3 2 4 45 9 3 2 4 4 7 5 2 2 2 2 2 2 2 2 2 2 2 18 17 4 5 3 2 2 2 2 2 9 31 2 2 2 2 2 2 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 2 2 2 2 3 1 2 2 2 2 2 2 2 1 2 2 2 2 6 4 9 28 15 14 5 0 3 6 11 23 49 9 3 4 1 0 2 3 1 1 2 2 2 2 6 10 3 2 22 19 6 3 2 2 2 1 2 2 1 2 3 5 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 87 87 s 1H | 83 82 s 1H | 73 72 d 1H J 21 | 72 72 d 1H J 22 | 69 69 s 1H | 44 43 q 2H J 64 | 14 13 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2cccc(Oc3ccccc3C)c2s1 | ir: 11 3 1 3 4 4 1 4 3 2 1 3 3 3 4 14 31 48 8 2 4 3 2 2 3 1 1 2 5 3 1 2 3 1 2 5 5 2 2 6 21 30 34 4 10 4 12 19 17 3 26 25 21 9 3 4 3 1 3 3 2 1 2 2 1 0 2 3 2 1 5 6 2 2 4 5 2 2 2 4 3 3 6 3 10 7 4 6 2 12 6 7 9 7 2 4 3 1 2 2 1 3 3 2 2 5 22 32 5 3 4 4 1 3 6 2 1 4 10 5 39 6 3 1 1 2 3 1 2 2 4 17 25 3 4 5 20 46 27 9 4 9 41 35 9 6 6 4 7 7 14 35 16 12 2 2 4 4 3 4 7 5 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 0 1 2 1 1 1 2 2 1 1 3 2 1 2 3 3 2 3 4 3 3 5 7 6 10 46 100 91 41 36 3 3 4 4 1 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 81 81 d 1H J 23 | 76 76 ddd 1H J 8 22 75 | 74 73 m 3H | 73 72 td 1H J 12 76 | 71 70 dd 1H J 13 77 | 69 69 dd 1H J 8 76 | 39 39 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn2c(n1)nc1n2CCCC1 | ir: 0 18 31 25 18 20 32 28 21 41 44 31 10 21 27 10 5 19 25 11 5 18 28 12 15 30 22 12 10 21 20 5 7 23 20 23 40 75 51 27 19 32 17 5 14 27 19 4 20 48 31 20 13 26 16 6 19 25 15 2 24 30 18 9 18 23 14 18 28 100 43 16 30 31 19 15 52 40 18 11 19 20 10 11 20 36 18 42 50 60 29 44 28 20 9 14 24 20 8 11 30 43 14 20 24 25 14 32 37 20 14 40 37 47 63 64 43 31 11 46 47 26 28 40 34 21 9 43 43 30 15 37 48 18 41 24 26 12 12 68 68 57 53 46 90 16 12 20 18 9 9 20 18 7 9 20 16 4 10 22 15 4 11 22 14 20 32 49 16 0 12 25 12 2 13 23 12 3 14 22 11 4 15 21 10 4 15 20 9 6 16 19 9 6 17 19 8 7 18 18 7 7 18 17 6 8 19 16 6 9 20 16 5 9 21 15 4 11 21 14 4 11 22 13 3 12 22 13 3 13 22 12 3 14 22 11 4 14 21 10 5 15 20 10 6 16 19 9 6 16 19 9 7 17 18 8 8 17 17 8 9 19 17 6 10 19 16 7 10 24 17 10 12 29 34 17 19 26 17 11 15 26 38 32 48 54 18 9 23 34 24 8 16 23 12 6 15 20 10 6 15 19 10 7 16 18 9 7 16 18 9 8 17 17 8 8 17 16 8 9 18 16 7 10 18 15 6 10 19 14 6 11 19 14 5 11 20 13 5 12 20 13 4 13 20 12 5 13 20 12 6 14 19 11 6 14 18 10 7 15 18 10 7 15 17 9 8 16 17 9 9 16 16 8 9 17 16 8 10 17 15 7 10 18 14 7 11 18 14 6 11 19 13 6 12 19 13 5 12 20; 1HNMR: 85 85 s 1H | 43 43 q 2H J 64 | 40 40 m 2H | 29 29 m 2H | 20 20 m 2H | 19 18 tt 2H J 42 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(COC(=O)[C@@H]2C[C@@]3(O)c4cccc(Cl)c4N(C)O[C@H]3N2)cc1 | ir: 2 3 4 3 2 2 4 3 4 3 8 6 9 6 5 9 5 7 8 8 10 9 6 11 3 8 7 3 5 5 3 4 5 3 3 2 4 4 5 10 5 2 2 2 4 8 6 15 10 2 7 13 9 11 9 0 5 10 8 3 7 11 6 4 3 4 3 3 3 17 12 5 14 11 17 7 3 3 11 5 3 4 2 4 2 4 3 7 9 7 3 2 4 4 8 2 9 7 3 20 5 12 37 7 9 2 8 2 3 3 15 20 4 2 5 3 5 17 7 5 8 3 6 3 5 6 8 3 3 5 2 2 2 1 1 1 1 2 2 10 12 2 1 5 9 2 3 3 6 4 3 3 2 2 3 2 4 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 2 3 2 1 3 4 3 2 10 15 10 23 18 16 22 14 100 14 18 5 4 0 2 2 1 0 2 2 1 2 5 62 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 dt 3H J 11 79 | 72 72 dd 1H J 12 87 | 71 70 dd 1H J 80 87 | 69 69 m 2H | 62 62 dd 1H J 60 86 | 53 52 m 2H | 51 50 ddd 1H J 7 17 60 | 44 44 s 1H | 41 40 m 1H | 38 38 s 3H | 34 34 s 3H | 28 28 dd 1H J 40 143 | 26 25 ddd 1H J 18 60 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1cc(-c2ccc(F)cc2)c(C2CC2)cc1C(=O)OC | ir: 9 15 6 6 9 14 12 5 4 13 6 6 9 4 3 3 3 2 3 2 1 1 1 1 1 2 3 2 3 2 3 2 3 6 4 3 4 4 3 10 10 12 17 5 4 3 4 4 4 4 7 13 4 9 11 13 44 9 3 8 4 11 4 3 9 6 20 3 21 13 11 7 14 18 17 8 8 16 8 3 3 2 4 1 2 10 10 3 6 1 2 1 1 1 1 2 11 14 3 2 3 4 1 1 2 1 6 7 2 3 7 6 16 3 1 3 3 3 11 6 1 4 7 7 5 5 2 5 8 3 2 1 1 2 3 14 15 4 1 5 11 4 2 2 5 7 18 97 31 21 18 22 18 32 12 4 2 1 1 2 1 0 1 1 4 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 1 1 1 1 2 1 2 1 1 3 5 4 10 13 6 100 66 40 9 14 10 6 3 3 2 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 79 d 1H J 6 | 75 75 m 2H | 73 72 m 3H | 50 50 s 2H | 39 39 s 3H | 35 35 s 3H | 32 32 pd 1H J 7 57 | 11 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 | ir: 10 26 8 4 27 32 15 2 1 1 3 11 9 6 0 3 4 3 1 2 11 4 2 0 1 0 0 1 1 1 1 3 5 4 1 1 0 1 1 1 1 3 2 2 14 11 9 10 4 7 4 8 7 66 77 17 12 27 20 1 4 5 4 1 5 21 36 35 11 10 6 3 3 1 2 2 2 3 5 8 12 5 3 13 14 2 3 34 40 2 1 4 82 5 2 1 3 4 5 7 4 6 5 10 14 20 14 36 10 17 14 8 3 8 11 10 3 10 2 4 3 7 38 18 5 3 2 3 6 15 16 7 9 12 5 2 1 0 1 1 1 1 1 2 11 16 3 7 4 1 1 1 2 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 2 2 3 2 1 2 4 4 4 2 9 18 9 21 22 18 5 3 4 3 1 1 0 2 1 0 0 1 1 1 1 3 5 48 88 100 12 5 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 2H | 76 76 m 2H | 53 52 d 1H J 99 | 42 40 m 2H | 39 38 m 1H | 27 27 tp 1H J 18 55 | 20 19 m 2H | 18 16 m 4H | 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. |
CCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(N3C(=O)CNC3=O)c1)=NC(C)(C)C2 | ir: 1 2 3 10 2 3 2 7 6 13 17 7 8 2 2 2 2 2 4 4 1 1 1 2 7 5 4 1 2 1 1 1 6 1 4 1 0 3 4 2 5 58 11 2 2 2 1 1 29 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 10 4 5 9 12 4 3 1 2 2 3 3 1 1 0 1 1 0 1 0 1 1 1 0 1 1 1 2 8 3 1 1 2 1 1 2 0 1 3 8 3 1 1 1 3 1 0 2 7 2 1 1 3 1 2 4 5 4 3 5 6 4 11 1 5 12 2 3 3 34 2 0 2 2 14 4 2 2 1 6 4 0 0 1 1 100 4 2 2 4 1 0 8 5 45 4 1 5 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 5 2 1 1 0 1 1 1 3 14 7 7 34 9 3 1 0 1 1 0 0 0 1 0 1 1 0 0 0 1 1 1 2 2 3 2 6 20 4 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 t 1H J 21 | 75 75 m 1H | 75 74 ddd 1H J 13 20 77 | 73 73 m 2H | 67 66 d 1H J 9 | 42 41 q 2H J 63 | 39 38 d 2H J 31 | 32 32 s 2H | 29 29 d 2H J 9 | 15 14 t 3H J 63 | 15 14 s 7H | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cnc(N2CCOCC2)s1 | ir: 6 5 4 1 0 5 10 7 3 4 3 3 3 3 13 7 5 2 6 53 83 12 6 6 9 2 5 7 3 4 4 7 6 26 12 6 5 2 0 2 17 6 1 0 1 4 4 4 3 2 4 2 4 6 9 39 16 6 2 3 2 3 1 1 1 4 2 6 3 8 8 4 15 10 2 3 6 7 7 5 4 2 1 1 2 2 11 13 8 4 6 7 9 19 15 26 4 7 7 38 82 58 43 6 9 21 5 2 4 4 8 3 2 3 2 2 1 3 7 6 8 9 2 5 7 12 12 1 3 4 9 58 100 13 8 18 23 3 3 8 35 11 2 1 1 0 1 2 3 12 11 10 6 5 2 1 1 1 0 1 1 0 0 22 2 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 3 4 3 1 2 3 4 2 9 9 23 12 26 38 8 3 1 1 2 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 79 m 2H | 78 78 t 1H J 9 | 74 74 m 2H | 53 53 d 2H J 7 | 39 38 m 4H | 36 35 m 4H | 24 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)NNC2=CC(=O)CC(c3cc(Cl)ccc3F)C2)cc1 | ir: 9 7 6 9 8 5 9 15 26 20 30 6 17 8 5 13 9 7 7 14 14 12 16 11 9 11 19 14 14 7 6 9 10 4 2 9 5 4 3 7 4 6 2 3 2 2 4 4 3 7 5 10 78 77 33 2 8 0 3 1 2 2 2 5 18 29 13 9 4 8 5 2 4 5 25 34 5 5 5 6 4 18 10 14 79 21 3 2 26 5 2 5 5 33 27 8 11 6 5 7 8 3 1 2 2 2 2 2 2 4 9 6 1 8 18 10 8 17 34 21 26 29 27 22 19 17 5 7 9 3 2 2 3 4 3 2 3 4 4 11 3 21 7 3 2 2 6 10 16 23 6 3 5 3 1 1 1 1 1 1 23 10 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 2 2 2 2 3 4 3 4 3 5 2 4 4 7 9 12 28 37 46 8 4 5 3 1 2 2 2 1 2 2 2 1 2 2 3 4 11 100 35 12 3 4 41 22 10 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 95 d 1H J 77 | 78 77 m 2H | 73 72 m 4H | 71 71 dd 1H J 73 101 | 68 68 d 1H J 77 | 61 61 p 1H J 9 | 36 35 m 1H | 30 29 m 2H | 28 27 ddd 1H J 9 70 154 | 27 26 ddd 1H J 9 66 161 | 24 24 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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