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C1CC(OCCN2CCOCC2)CCN1 | ir: 3 5 5 2 1 3 13 7 4 2 3 1 1 2 2 10 6 1 1 1 1 1 1 2 2 2 7 12 1 1 1 0 1 1 1 1 1 1 1 1 2 12 15 5 2 1 2 5 3 0 19 100 87 11 6 2 6 11 5 1 2 4 17 28 18 22 22 7 3 5 5 10 18 15 14 11 8 5 1 2 4 15 23 3 13 6 4 2 2 1 2 3 5 3 3 3 3 7 9 6 26 36 3 4 4 3 2 4 7 26 18 24 8 16 11 6 1 18 18 9 12 3 3 4 5 7 6 7 11 16 13 8 14 5 2 2 1 1 1 1 1 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 2 2 3 4 7 2 4 2 2 1 2 2 16 9 18 2 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 3 4 6 17 29 46 15 4 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 43 43 p 1H J 39 | 38 37 p 1H J 48 | 37 37 m 4H | 36 35 t 2H J 61 | 31 30 dddd 2H J 32 40 58 132 | 29 28 dddd 2H J 31 38 59 134 | 27 27 t 2H J 61 | 26 25 dd 4H J 41 51 | 19 18 dddd 2H J 31 48 59 137 | 17 16 dddd 2H J 31 48 59 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC1CCN(CCCC(=O)c2ccccc2OCC)CC1 | ir: 3 4 5 3 6 9 4 11 4 9 10 6 7 7 7 11 7 3 8 7 2 8 5 3 1 5 22 9 26 9 4 8 3 3 4 8 5 6 15 9 9 49 68 45 24 6 6 4 7 5 4 4 4 2 2 4 4 5 2 13 11 5 3 9 7 33 12 3 8 2 10 8 10 14 6 20 9 2 6 6 2 51 20 16 10 63 16 3 1 0 1 2 1 5 5 8 3 7 10 15 11 8 4 6 19 9 7 6 10 18 8 9 9 11 5 7 8 12 10 5 6 16 11 10 17 22 13 11 7 8 6 3 6 9 5 20 33 56 15 10 2 2 2 3 7 14 15 24 32 28 12 4 2 1 2 4 1 1 3 14 6 2 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 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 0 1 1 1 1 3 4 2 4 5 8 15 6 3 7 3 4 7 10 17 24 22 19 100 49 15 4 2 1 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 dd 1H J 15 79 | 74 73 td 1H J 15 79 | 70 70 td 1H J 11 78 | 70 69 dd 1H J 12 80 | 42 41 q 2H J 62 | 30 30 t 2H J 87 | 28 27 ddd 2H J 56 82 121 | 27 26 m 4H | 19 17 m 4H | 16 15 m 2H | 16 15 m 3H | 15 14 ddd 1H J 52 61 117 | 14 12 m 6H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)CCCCC)cc2)cc1 | ir: 3 1 2 2 3 2 2 3 2 4 1 4 2 2 1 2 4 7 7 1 1 3 2 2 2 1 1 1 0 1 0 2 1 1 1 1 1 1 1 2 5 3 2 0 2 3 2 1 1 2 6 6 10 39 40 8 5 14 2 2 2 4 3 1 3 4 4 2 9 11 9 3 3 1 1 3 4 4 4 0 1 0 1 0 0 0 1 3 4 1 4 7 20 4 4 5 2 2 4 3 4 2 2 1 2 5 5 7 9 5 13 3 8 5 1 4 5 7 2 7 10 3 5 6 9 8 12 3 11 9 3 3 2 1 1 0 1 1 1 1 1 2 3 3 27 33 8 3 3 4 3 4 10 3 2 2 1 0 0 1 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 1 1 2 6 5 2 2 2 4 3 5 6 15 22 12 16 100 34 9 4 3 3 2 2 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 m 4H | 74 73 m 2H | 70 70 m 2H | 60 59 m 1H | 40 40 t 2H J 63 | 24 23 m 2H | 18 17 tt 2H J 63 75 | 17 16 m 5H | 15 14 m 2H | 14 12 m 12H | 9 8 td 6H J 27 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1cnc2c(ccc3cc(OCCCC)cnc32)c1 | ir: 2 2 3 2 2 3 3 2 5 5 15 4 4 4 6 3 3 3 5 3 3 4 3 3 4 3 3 3 2 3 2 2 3 3 3 4 3 4 14 5 10 16 23 10 4 3 2 3 3 3 3 2 3 4 3 4 5 3 3 7 4 4 3 4 4 5 6 9 14 37 15 5 7 5 4 4 3 3 2 2 2 3 2 2 3 5 9 16 3 3 3 3 4 3 2 3 5 5 30 5 5 5 3 4 8 6 8 8 13 9 9 8 5 4 4 5 5 5 4 6 7 4 5 16 25 10 10 3 3 3 2 3 3 3 3 3 3 2 2 3 4 0 59 3 2 3 3 3 2 2 3 8 10 3 3 2 3 3 8 3 2 2 2 3 4 2 2 2 5 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 4 3 4 4 5 4 3 4 3 3 3 5 4 7 12 12 6 12 100 5 6 3 3 2 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 84 d 2H J 18 | 78 78 t 2H J 14 | 75 75 q 2H J 15 | 41 40 t 4H J 64 | 18 17 p 4H J 66 | 15 14 h 4H J 69 | 10 9 t 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2ccccc2-c2n[nH]c3cccc1c23 | ir: 1 0 0 1 1 1 1 1 0 1 3 6 7 2 0 1 1 1 1 2 4 20 0 3 5 15 17 2 2 1 1 8 18 8 5 6 4 2 2 10 33 15 8 31 27 16 9 5 2 3 2 1 1 1 1 0 0 1 0 1 2 0 1 1 1 1 1 1 1 0 1 1 0 0 4 14 2 2 0 0 1 1 3 9 2 1 1 1 1 1 1 1 0 1 7 1 2 2 3 2 3 19 7 16 3 2 6 14 22 32 4 3 1 1 1 1 1 1 2 5 2 4 10 3 2 0 0 1 2 1 31 72 63 4 3 0 1 2 3 13 2 1 2 5 9 8 1 8 6 5 12 11 4 2 1 3 9 31 8 7 9 8 25 3 1 2 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 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 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 1 1 3 10 14 100 21 3 6 4 3 0 1 2 2 1 1 1 1 1 1 1 1 3 4 2 3 6 6 13 58 42 12 32 8 2 2 2 1 1 1 2 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 80 80 dd 1H J 11 81 | 78 77 ddd 2H J 14 88 101 | 76 75 dd 1H J 80 91 | 75 74 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)c2ccc(OCCN)cc2)cc1 | ir: 37 37 39 31 29 30 31 33 28 31 36 37 41 32 43 34 29 29 31 30 30 30 30 32 29 33 31 32 33 37 35 37 32 35 39 31 29 30 29 29 33 35 34 37 35 62 41 33 32 32 34 30 41 34 54 60 47 100 59 40 46 37 35 34 41 41 39 31 32 42 51 36 46 40 38 28 40 40 35 26 36 46 22 49 73 0 46 38 29 28 33 35 28 33 59 52 41 58 44 38 44 38 61 66 55 34 34 32 28 29 30 30 27 30 31 31 38 34 38 42 32 31 38 46 44 44 40 44 31 33 32 30 35 36 35 42 32 31 30 28 28 30 29 27 28 33 73 57 64 32 33 30 35 29 30 29 28 29 29 28 29 43 32 28 28 29 28 28 28 28 28 28 28 29 28 28 28 28 28 28 28 28 28 28 28 29 28 28 28 28 28 28 29 28 28 28 29 29 28 28 28 28 28 28 28 28 28 29 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 28 28 28 28 28 28 28 28 28 28 28 28 28 29 28 28 28 28 28 28 28 28 28 29 28 28 29 28 28 28 28 28 28 30 28 29 28 29 29 29 30 29 29 29 29 29 29 35 32 58 82 41 33 36 30 29 32 33 95 38 32 32 32 39 49 44 35 40 42 34 31 47 87 38 34 49 36 30 29 28 28 29 29 28 28 29 28 28 28 28 28 28 28 29 28 28 28 28 28 28 28 29 28 28 29 29 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28; 1HNMR: 92 92 d 1H J 31 | 89 88 d 1H J 31 | 78 77 m 2H | 77 77 d 1H J 97 | 72 71 m 2H | 71 70 m 2H | 69 68 m 2H | 52 52 m 1H | 48 47 q 2H J 25 | 41 40 t 2H J 40 | 32 31 tt 2H J 41 69 | 19 18 t 3H J 25 | 18 17 t 2H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccc(Cl)cc1)C(CC1OCCO1)Sc1ccccc1 | ir: 1 1 4 1 1 4 6 12 17 15 7 6 6 9 5 3 2 2 6 18 0 4 3 3 10 14 9 4 10 20 12 4 7 5 5 11 24 20 10 28 35 13 6 3 2 3 7 4 2 9 4 2 6 5 33 33 13 7 2 7 10 14 3 6 3 5 20 45 14 20 7 6 8 10 7 10 28 57 12 15 6 5 2 4 10 4 4 4 6 3 2 2 2 2 3 2 6 7 4 4 5 13 7 4 6 6 4 6 6 3 4 2 5 4 3 2 13 28 13 5 9 12 3 6 23 49 5 11 4 4 1 3 5 5 13 12 3 3 6 12 20 32 100 13 4 5 3 9 27 18 13 8 3 3 3 4 2 3 1 3 2 1 3 2 1 1 1 3 2 0 1 3 1 0 1 3 1 0 2 2 1 0 1 2 1 0 2 2 1 1 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 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 4 8 5 3 4 5 5 4 28 11 11 56 22 35 97 47 39 7 11 10 8 4 3 6 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 79 78 m 2H | 75 74 m 2H | 74 73 m 3H | 73 72 m 2H | 52 51 t 1H J 33 | 46 45 t 1H J 75 | 40 39 m 2H | 38 38 m 2H | 27 26 ddd 1H J 33 75 137 | 24 24 ddd 1H J 33 74 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC1CCC(N2CCC(Cc3c(Cl)cccc3Cl)C2=O)CC1 | ir: 2 1 2 1 1 2 1 1 7 3 2 2 2 2 2 4 6 8 5 2 7 3 1 2 1 2 1 1 5 5 14 2 4 3 5 7 8 6 9 6 7 29 39 28 5 6 20 12 11 3 2 3 4 5 5 2 7 8 6 2 2 4 9 13 2 3 3 1 1 1 1 9 6 4 8 10 14 9 2 4 2 2 2 1 1 0 1 1 1 4 17 6 3 2 4 1 2 4 3 14 6 2 0 2 9 9 14 10 7 10 32 20 6 8 6 13 10 10 18 27 18 9 8 15 10 3 3 5 8 8 11 5 6 8 27 17 11 13 13 40 7 2 2 3 2 1 1 5 10 47 4 1 0 1 5 11 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 2 4 2 6 4 8 5 4 5 10 11 9 16 15 32 100 30 9 6 3 1 0 2 3 2 2 1 2 1 1 1 2 6 14 46 62 7 9 4 1 1 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2H | 73 72 m 1H | 35 34 t 2H J 64 | 34 33 p 1H J 63 | 33 32 dq 1H J 48 59 | 31 31 dd 1H J 66 170 | 30 30 tt 1H J 48 66 | 29 28 dd 1H J 68 170 | 27 26 ddddd 1H J 15 40 55 69 109 | 26 25 dd 3H J 15 48 | 23 22 dtd 1H J 48 65 123 | 19 18 ddt 2H J 62 88 132 | 18 17 dddd 2H J 53 62 90 132 | 16 14 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C2CC2)nc2ncccc2c1Cl | ir: 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 1 1 1 1 1 1 2 4 2 1 1 1 1 1 1 12 12 2 1 2 5 17 17 20 100 13 3 0 3 3 3 1 3 5 21 65 41 13 9 1 2 2 2 0 1 2 4 8 2 3 1 0 2 2 1 1 2 4 3 2 3 3 3 4 6 2 1 1 2 2 3 2 2 2 3 3 2 2 2 1 2 2 1 3 5 2 1 1 2 8 8 3 3 2 1 2 5 6 5 2 2 1 1 3 2 1 2 5 3 1 3 3 3 1 1 2 2 2 1 2 8 6 3 4 23 16 6 4 3 8 14 12 17 18 7 10 12 2 2 11 24 23 3 1 4 3 19 16 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 2 2 2 3 4 3 5 12 16 24 11 11 4 10 4 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 87 dd 1H J 22 49 | 83 83 dd 1H J 22 84 | 74 74 dd 1H J 50 85 | 24 24 s 2H | 19 18 p 1H J 55 | 10 9 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)Cc1cccc(OC/C=C(\C)c2ccc(-c3ccc(Br)cc3)cc2)c1 | ir: 2 2 0 1 1 1 0 1 1 2 1 2 3 7 1 1 4 3 2 2 3 1 1 2 1 1 1 2 1 0 1 4 4 1 0 1 1 2 1 1 1 0 0 1 1 0 11 12 5 1 2 3 16 56 64 11 9 7 4 2 1 2 2 0 1 8 7 12 33 10 10 4 4 3 4 3 2 1 1 2 2 2 1 4 5 2 1 1 3 7 2 2 1 1 1 2 1 2 3 1 3 4 2 2 1 1 3 1 1 1 2 2 3 3 2 2 3 9 5 6 6 8 2 3 1 2 1 4 7 5 5 2 1 5 4 1 1 1 1 1 3 11 5 25 42 11 7 2 3 3 3 9 12 3 2 16 7 1 1 1 9 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 1 1 1 4 2 1 1 2 2 1 3 11 19 21 41 100 60 16 5 5 4 3 2 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 4H | 76 75 m 2H | 75 74 m 2H | 73 72 t 1H J 80 | 71 70 ddq 1H J 10 21 80 | 69 68 m 2H | 57 57 tq 1H J 14 47 | 50 49 dq 2H J 11 48 | 42 41 q 2H J 66 | 36 35 t 2H J 9 | 22 22 q 3H J 11 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C(F)(F)F)cc1I | ir: 12 12 11 14 40 14 6 18 37 11 7 6 6 5 6 8 9 6 7 6 11 25 51 6 5 5 5 4 5 5 5 6 6 4 5 8 7 5 5 5 5 5 5 5 5 4 6 9 6 5 5 4 5 10 43 23 15 6 12 10 6 4 5 6 5 8 18 13 26 7 5 5 5 5 6 19 7 10 18 12 5 5 7 6 7 5 5 6 5 15 15 24 8 7 5 5 8 8 7 38 18 9 5 7 12 40 23 5 3 5 7 9 16 40 19 10 4 12 31 67 100 24 0 10 22 21 56 36 5 7 7 6 6 17 15 16 5 5 5 5 5 5 5 5 5 5 7 53 22 65 49 17 11 11 15 6 5 5 5 6 6 9 8 5 5 5 5 5 4 5 4 4 4 4 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 4 4 4 4 4 4 4 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 5 4 4 4 4 4 4 4 5 4 4 4 4 4 4 5 4 4 4 4 4 4 4 5 5 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 5 11 20 10 8 87 99 68 22 16 6 5 6 5 5 5 5 5 5 5 5 5 5 5 5 4 4 5 5 4 4 5 5 5 4 5 5 4 4 5 4 4 4 5 4 4 4 4 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 82 81 dq 1H J 9 18 | 79 79 d 1H J 110 | 78 78 ddq 1H J 13 25 110 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(CC2CC2)c2ccc(I)cc2c1=O | ir: 11 11 7 12 6 4 4 2 1 3 3 1 4 5 4 2 4 2 4 20 3 3 4 1 1 2 3 2 1 3 2 7 16 13 5 4 5 4 5 2 3 18 4 3 4 4 7 47 56 27 5 2 4 28 30 6 3 3 3 1 6 4 3 2 14 10 9 1 14 4 2 3 10 9 6 7 2 5 3 3 5 8 9 6 8 8 3 5 4 2 3 12 7 4 3 4 6 6 30 7 7 5 3 4 7 3 7 4 5 2 3 5 2 5 8 7 7 8 23 6 5 3 26 13 7 11 13 4 12 5 4 23 11 4 3 3 2 2 3 9 13 3 2 4 4 5 20 6 1 100 3 32 47 70 23 6 6 2 3 3 8 24 26 14 4 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 2 3 3 2 2 3 3 1 6 8 27 7 29 6 20 47 24 12 22 19 9 5 4 2 2 3 2 1 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 84 84 t 1H J 9 | 80 79 d 1H J 21 | 78 77 dd 1H J 21 80 | 65 65 d 1H J 80 | 43 42 q 2H J 71 | 41 40 dd 2H J 9 46 | 14 13 qt 1H J 47 57 | 13 12 t 3H J 71 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(=O)c2cc(Cl)ccc2[nH]1 | ir: 2 10 20 10 0 11 19 9 1 12 19 17 6 27 21 9 3 13 17 6 3 14 16 5 4 15 17 8 74 19 66 36 49 23 14 4 6 17 13 4 6 19 24 11 33 20 13 5 9 18 12 2 14 51 15 16 9 20 10 1 11 20 9 3 25 56 31 7 18 21 8 3 12 16 7 4 13 17 7 5 15 19 7 5 15 16 5 5 15 14 4 7 16 22 7 7 16 12 4 7 17 35 5 42 18 14 3 9 19 10 1 9 18 10 26 10 19 11 12 20 23 9 2 11 18 9 5 13 18 7 3 12 16 7 4 13 16 6 5 15 25 14 39 32 21 7 6 14 19 21 63 100 27 37 16 44 17 22 8 16 12 6 37 41 12 4 10 18 10 2 9 18 9 2 10 17 9 3 11 17 9 3 11 16 8 3 12 15 7 4 12 15 7 5 13 14 6 5 13 14 6 6 14 13 5 6 14 12 5 7 15 12 4 8 15 11 4 8 16 11 3 9 16 10 3 9 17 10 2 10 17 9 3 10 16 9 4 11 16 9 4 11 15 8 4 12 14 7 5 12 14 7 5 13 13 6 6 13 13 6 6 14 12 5 7 14 12 5 8 15 12 4 8 15 11 4 8 15 10 4 9 17 10 8 11 16 31 27 39 36 15 12 11 19 9 4 11 16 9 5 12 15 8 5 12 15 7 7 14 18 12 23 53 52 72 26 18 14 7 9 14 12 7 8 14 11 5 8 14 11 5 9 15 11 4 9 15 10 4 9 16 10 4 10 15 9 4 10 15 9 5 11 14 8 5 11 14 8 5 11 14 8 6 12 13 7 6 12 13 7 7 12 12 6 7 13 12 6 7 13 11 6 8 13 11 5 8 14 11 5 9 14 10 5 9 14 10 4 9 15; 1HNMR: 82 81 d 1H J 26 | 74 74 dd 1H J 24 82 | 71 71 d 1H J 84 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)c1ccccc1 | ir: 2 3 4 2 1 2 1 1 1 1 3 5 16 3 2 1 1 1 1 1 1 3 1 1 1 1 1 1 3 20 7 8 10 3 1 1 2 2 2 4 9 19 4 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 3 1 1 4 7 5 1 1 1 2 2 1 2 2 2 1 1 1 1 1 1 1 1 5 2 1 1 1 1 1 1 1 4 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 8 32 3 2 1 1 3 1 10 3 2 5 1 1 1 1 1 1 1 18 10 2 1 1 1 1 3 17 22 8 4 25 6 2 1 1 2 2 1 1 1 1 0 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 2 5 18 15 100 22 4 3 3 1 0 2 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 m 2H | 76 75 m 1H | 75 74 m 2H | 74 73 m 5H | 53 53 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1occc1NC(=O)OC(C)(C)C | ir: 2 4 5 7 12 11 3 3 5 5 15 4 2 4 2 2 2 2 1 2 2 1 1 2 2 1 2 3 2 2 1 2 2 2 2 2 2 2 4 3 2 1 1 2 2 1 2 2 2 1 2 3 2 0 5 35 100 20 3 0 2 4 4 2 2 2 2 1 2 2 2 4 2 2 2 1 2 2 2 4 2 2 2 6 12 4 2 1 2 2 1 2 2 6 3 14 5 4 5 6 2 2 2 2 2 2 2 2 1 9 1 2 2 2 1 3 7 3 6 8 3 7 22 33 5 2 3 11 2 6 9 6 2 2 2 2 2 1 1 10 6 2 2 2 2 1 1 2 13 34 3 5 30 11 4 3 2 2 2 9 50 5 2 1 1 2 2 1 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 2 2 3 3 2 2 2 2 2 2 2 2 3 3 3 11 19 3 2 3 7 9 11 6 2 1 2 2 2 2 2 2 1 1 2 2 1 2 3 2 2 3 33 17 6 10 5 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 s 1H | 78 78 d 1H J 16 | 71 71 d 1H J 18 | 39 39 s 3H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CCCCc1ccccc1)(CC(=O)O)S(=O)(=O)c1ccc(OC)cc1 | ir: 2 2 2 2 4 6 6 4 3 6 7 12 10 7 11 10 7 5 11 17 31 40 10 2 3 4 2 3 4 3 3 3 5 4 17 5 3 2 4 19 15 7 4 1 3 4 2 4 2 4 2 3 2 3 11 10 6 4 2 1 2 4 3 6 8 4 3 2 3 16 2 1 3 2 2 2 3 3 15 31 11 7 6 65 3 4 3 2 4 17 7 3 3 3 11 4 2 3 4 13 5 3 5 4 3 3 1 2 2 2 2 2 3 2 2 2 3 3 3 3 3 4 5 5 8 6 5 3 3 2 2 3 3 2 3 14 3 3 2 3 2 4 6 40 8 3 4 4 9 5 3 3 6 2 2 1 2 1 1 2 1 19 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 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 2 2 2 2 2 2 2 1 3 4 4 2 2 2 2 2 3 7 6 8 18 51 16 11 2 4 2 2 3 6 12 100 11 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 87 87 s 1H | 78 78 m 2H | 73 72 m 3H | 72 71 ddt 2H J 9 17 78 | 70 70 m 2H | 38 38 s 2H | 29 29 s 0H | 27 27 s 0H | 27 26 m 3H | 20 19 m 2H | 18 17 m 2H | 17 15 m 3H | 15 14 m 1H | 10 9 t 3H J 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(/C=C/c2ccccc2)cc(N2CCC(N)C2)n1 | ir: 3 5 8 6 6 3 3 4 5 4 2 3 6 4 3 3 7 3 6 2 3 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 14 3 3 2 2 2 2 2 2 3 5 5 8 12 11 4 9 13 10 14 11 3 8 10 4 18 14 5 3 6 3 3 4 3 4 5 12 5 3 2 3 5 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 4 2 2 2 3 2 3 2 3 2 2 3 3 4 3 4 3 5 8 6 11 4 8 5 3 3 2 3 4 4 5 55 36 38 24 12 7 3 8 6 3 0 5 0 2 2 13 3 2 3 2 1 1 5 3 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 2 4 4 4 5 4 26 18 6 2 1 2 2 1 1 2 2 2 3 3 5 15 12 5 13 9 5 2 100 2 2 5 2 2 2 3 3 44 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 m 2H | 77 76 d 1H J 154 | 75 74 m 1H | 74 73 m 2H | 73 72 m 1H | 63 62 s 1H | 60 59 s 2H | 40 39 ddd 1H J 8 31 136 | 37 36 m 2H | 36 35 ddd 1H J 55 73 141 | 35 34 qt 1H J 28 54 | 21 20 dddd 1H J 27 55 78 130 | 19 18 d 2H J 49 | 18 17 dddd 1H J 27 55 75 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(Oc2nc(OC)cc(OC)n2)ccc[n+]1[O-] | ir: 1 1 1 1 2 3 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 3 2 22 2 0 1 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 3 17 11 2 3 3 2 2 1 7 10 3 20 7 2 1 1 2 5 2 5 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 0 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 3 1 2 6 5 43 100 3 1 4 2 2 1 1 1 1 1 10 8 2 9 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 3 4 4 3 9 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 55 55 s 1H | 45 44 dd 1H J 15 60 | 40 40 s 6H | 39 39 s 3H | 35 35 m 1H | 29 28 dd 1H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(=S)NNC(=S)NCCCOc1cccc(CN2CCCCC2)c1)c1ccccc1 | ir: 1 1 2 2 1 1 2 2 3 2 2 1 0 1 2 1 1 4 2 1 1 2 3 2 4 6 10 8 3 8 8 12 11 21 18 14 22 18 6 11 6 24 30 19 9 9 32 18 5 16 28 33 14 9 15 3 4 4 2 2 2 1 1 1 1 2 3 2 10 11 3 3 2 1 5 2 1 2 2 2 9 5 4 3 1 1 2 3 1 2 6 2 1 1 1 1 2 2 3 2 2 1 1 1 4 8 1 2 1 2 3 3 8 5 3 4 3 3 2 2 1 3 4 2 3 3 4 3 2 2 4 3 2 5 7 3 1 3 7 91 20 17 18 17 49 42 5 17 6 100 15 8 5 2 12 56 7 2 1 2 2 6 2 2 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 5 4 3 8 96 7 5 2 1 1 2 1 1 1 2 2 1 2 2 2 2 3 2 4 3 3 14 31 54 6 41 9 3 3 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 93 92 d 1H J 51 | 78 77 m 2H | 76 75 m 3H | 73 72 m 2H | 71 71 ddq 1H J 10 20 82 | 69 69 ddd 1H J 13 22 80 | 68 68 tt 1H J 9 21 | 41 40 t 2H J 59 | 36 35 m 4H | 24 23 m 4H | 21 20 p 2H J 60 | 16 15 dtd 4H J 32 48 60 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(-c2ccccc2)cnc1Oc1cccc(C)n1 | ir: 0 0 0 1 1 4 1 1 1 1 0 23 5 1 2 1 1 1 1 1 1 1 1 4 3 3 1 0 3 1 7 2 4 4 3 2 2 1 1 5 8 17 14 2 3 1 13 7 4 3 1 1 1 1 1 3 1 1 1 1 1 1 3 3 4 8 3 7 3 5 2 3 3 5 3 6 5 1 6 2 6 6 3 0 0 1 1 1 2 8 2 8 5 2 3 2 4 1 1 0 0 0 0 0 0 8 6 1 1 1 4 1 1 1 1 1 3 2 2 3 0 1 1 1 3 2 6 4 9 2 1 2 4 62 9 15 11 27 56 6 1 2 7 18 5 3 13 1 1 1 2 1 6 2 13 23 4 1 1 1 0 0 1 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 7 11 6 100 23 4 4 4 4 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 18 | 76 75 dd 3H J 15 87 | 75 74 m 2H | 74 73 m 2H | 70 69 ddt 1H J 8 17 75 | 67 67 dd 1H J 11 75 | 43 42 q 2H J 62 | 24 24 d 3H J 7 | 15 14 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCc1cccc(OCOC)c1 | ir: 0 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 2 1 1 3 7 6 2 3 3 1 2 7 7 8 11 16 22 40 27 28 57 23 21 13 8 5 3 8 5 14 9 3 10 16 6 4 3 8 3 4 28 15 15 12 5 6 18 26 17 8 6 16 8 8 4 2 2 1 1 1 1 1 3 11 19 1 2 2 2 2 2 2 3 3 2 1 0 2 3 2 3 5 5 7 17 33 100 34 51 15 6 6 5 4 6 4 3 5 3 4 3 6 7 5 26 48 31 10 5 4 2 1 3 4 20 7 1 1 1 1 1 1 1 2 3 3 1 3 11 11 3 1 1 1 2 3 2 1 0 0 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 1 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 1 0 0 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 3 3 5 9 27 26 7 2 3 2 1 1 2 2 1 1 3 2 3 3 4 7 12 44 46 35 47 7 6 5 4 1 1 1 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 dd 1H J 78 86 | 71 70 m 1H | 69 68 dtd 2H J 12 21 62 | 51 51 s 2H | 40 40 dt 2H J 9 51 | 36 35 h 1H J 51 | 35 35 s 3H | 25 25 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1 | ir: 8 6 7 8 0 10 8 15 19 53 27 6 6 6 9 9 5 5 4 3 1 3 3 4 3 11 10 7 3 3 2 1 2 2 3 1 3 3 2 2 2 2 3 2 2 4 4 1 3 5 3 3 24 17 13 33 45 17 6 3 2 4 5 3 3 3 2 4 6 24 16 7 6 4 2 1 4 4 3 1 2 2 1 1 16 49 44 13 15 3 3 3 3 3 2 5 9 28 30 11 5 5 5 7 8 19 6 8 7 7 2 5 10 6 2 4 4 6 4 4 7 6 6 5 8 6 3 4 5 3 5 5 9 7 4 3 4 3 2 4 4 9 4 54 71 21 7 5 23 10 4 9 12 12 2 3 2 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 2 1 2 2 3 2 2 3 5 8 4 5 2 5 4 7 9 15 13 16 32 100 61 9 4 1 3 3 2 2 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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; 1HNMR: 72 71 m 4H | 37 36 s 2H | 27 26 m 1H | 23 22 d 2H J 73 | 20 19 m 3H | 16 15 m 4H | 13 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCCn1c(N2CCCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)nc2ccccc21 | ir: 0 1 6 3 2 2 4 2 2 1 2 1 2 2 8 8 4 6 1 2 3 8 1 1 2 3 6 1 2 1 6 3 2 2 2 2 15 4 2 4 2 16 39 27 2 2 3 3 1 1 3 1 1 9 7 14 18 1 3 0 2 4 1 1 3 1 3 14 4 20 6 0 2 2 2 3 15 8 2 1 5 2 3 1 1 10 5 0 9 8 6 11 3 10 8 4 2 2 3 4 4 2 3 3 1 1 1 1 2 7 4 6 6 7 2 1 6 1 5 7 5 3 3 4 2 2 4 4 2 2 2 15 5 3 4 19 10 14 9 2 6 10 13 24 11 12 4 19 17 0 5 1 10 1 1 4 1 0 0 1 1 3 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 2 1 0 1 2 2 1 2 3 3 0 2 2 3 10 29 13 27 100 28 6 4 4 2 1 2 1 1 1 0 0 1 0 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 m 1H | 75 74 m 3H | 75 74 m 2H | 74 72 m 7H | 47 46 d 1H J 10 | 43 42 t 2H J 45 | 39 38 t 2H J 45 | 37 36 m 2H | 36 35 q 2H J 62 | 35 34 t 2H J 68 | 32 31 dt 1H J 63 115 | 31 30 dt 1H J 62 115 | 30 29 dt 1H J 66 123 | 28 27 dt 1H J 66 123 | 20 19 m 2H | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(F)cccc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 | ir: 1 2 12 7 2 3 3 4 0 1 2 1 1 1 2 7 4 2 1 1 1 1 1 3 3 1 2 5 3 15 7 7 12 6 11 6 2 44 8 5 6 15 17 24 5 7 6 12 51 0 1 3 2 1 2 2 4 5 1 1 2 2 3 6 4 3 6 3 6 2 2 4 7 6 4 11 8 7 1 1 2 3 2 1 4 2 2 6 3 2 1 1 1 4 4 2 1 1 2 2 1 2 5 4 2 7 8 15 33 11 1 3 4 2 7 2 5 6 3 6 15 12 23 12 7 3 1 2 4 5 2 10 23 4 7 11 18 11 6 16 12 1 1 3 9 5 13 10 24 11 8 3 3 2 3 14 8 26 9 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 33 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 1 1 1 2 2 4 4 3 4 3 2 4 4 5 12 24 5 17 100 58 17 10 3 2 2 2 2 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 0 1 1; 1HNMR: 78 77 m 1H | 76 75 m 1H | 74 74 m 1H | 74 73 m 2H | 71 70 ddd 1H J 12 79 101 | 69 68 dd 1H J 11 77 | 41 40 d 2H J 49 | 39 38 ddd 2H J 56 84 121 | 35 35 ddd 2H J 57 84 121 | 21 20 m 2H | 20 20 m 1H | 18 17 ddt 2H J 58 84 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C(C)=C/c1cccc(-n2nc(C(C)(C)C)cc2N)c1 | ir: 3 4 2 2 3 2 5 5 5 1 3 2 2 2 1 1 1 1 1 1 2 2 3 2 1 1 2 2 1 1 0 0 1 2 1 1 1 1 1 1 1 2 1 0 1 1 1 1 3 1 1 1 1 1 0 0 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 4 3 2 3 0 1 1 2 2 1 4 1 1 1 3 1 1 1 0 0 1 1 2 1 1 1 0 0 0 2 1 1 4 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 2 2 1 1 1 3 2 1 1 1 1 3 4 5 3 1 1 1 1 2 2 1 1 1 2 8 8 1 1 1 2 2 2 7 24 3 6 0 0 1 1 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 3 3 7 8 7 3 1 1 1 1 0 1 1 0 0 0 0 0 0 0 1 5 4 1 1 1 0 1 1 0 2 1 4 17 100 2 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 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 76 75 t 1H J 72 | 75 75 t 1H J 21 | 74 73 ddd 1H J 13 22 75 | 57 56 s 1H | 43 43 s 2H | 43 42 q 2H J 71 | 21 21 d 3H J 13 | 13 13 s 8H | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1SCC(=O)O | ir: 5 10 2 1 1 2 2 1 1 3 4 7 4 5 2 3 2 4 7 15 10 47 9 5 9 1 1 2 0 1 0 1 1 1 2 2 1 1 1 1 1 2 1 4 2 2 1 1 1 0 1 1 3 14 7 1 0 1 1 0 0 1 3 1 1 2 2 1 1 2 2 3 3 2 2 3 5 5 6 5 3 4 4 2 4 7 7 8 20 4 7 7 1 4 2 3 3 11 32 3 15 7 3 1 0 0 1 1 0 1 1 1 2 8 4 6 3 3 5 4 5 11 4 1 1 1 1 0 0 2 7 2 1 1 1 2 0 1 2 1 4 5 11 19 8 6 5 3 1 0 0 1 0 0 0 0 0 1 1 1 0 0 1 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 1 1 1 1 1 3 6 7 3 8 6 7 2 2 2 1 2 5 29 100 41 20 5 2 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 s 2H | 38 38 s 2H | 37 36 dq 1H J 33 66 | 23 23 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cn(C2CC2)c2nc3c(F)c(N4CCN(Cc5ccco5)CC4)c(F)cc3cc2c1=O | ir: 3 4 4 6 4 7 4 3 3 4 3 8 3 5 6 9 7 3 2 4 4 3 2 8 68 84 12 5 4 9 4 2 3 6 4 4 7 11 5 4 5 6 3 4 4 5 6 17 11 6 4 23 22 6 5 3 4 3 5 3 5 5 3 4 6 6 3 4 8 4 4 7 4 5 3 2 4 22 45 8 7 5 6 32 5 3 4 4 4 3 4 4 4 6 4 4 7 5 5 5 8 5 9 3 5 3 9 3 5 6 7 3 2 3 3 4 2 4 4 4 4 12 5 3 3 3 3 3 4 3 3 3 3 4 5 8 8 2 5 3 5 7 10 6 9 3 3 6 9 14 100 3 8 5 4 0 25 3 2 3 4 4 3 5 46 4 3 3 2 3 2 2 2 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 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 3 3 3 3 3 3 3 11 3 4 10 3 5 9 9 10 12 10 4 2 3 5 2 72 26 1 3 3 2 2 3 3 2 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 86 86 d 1H J 18 | 85 85 d 1H J 22 | 74 73 dd 1H J 22 121 | 73 73 t 1H J 16 | 63 63 ddt 1H J 8 17 52 | 62 62 dd 1H J 16 52 | 42 41 pd 1H J 18 68 | 38 38 d 2H J 10 | 34 34 ddd 4H J 8 36 55 | 31 31 m 4H | 13 12 m 2H | 11 10 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C23CCCC2CN(C)CC3)c1 | ir: 6 5 5 5 4 4 5 4 5 2 4 3 2 3 2 3 5 2 5 2 3 6 3 3 3 2 2 2 2 3 10 13 22 5 4 2 2 3 4 3 2 4 5 5 4 15 64 33 58 9 4 9 6 0 5 5 4 2 7 6 7 3 7 10 9 15 17 27 18 9 16 17 18 27 15 17 12 5 10 6 100 42 9 8 1 3 5 6 7 7 34 19 14 10 16 9 19 20 17 6 6 8 5 7 4 6 3 6 7 4 6 3 2 6 8 5 1 4 6 4 5 4 3 3 6 5 5 11 12 10 6 6 6 8 29 24 7 5 5 2 4 20 13 10 5 2 2 1 1 2 2 1 6 13 15 10 14 9 4 4 4 6 8 8 13 6 4 3 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 1 2 3 2 1 3 7 8 8 6 6 6 6 5 22 20 9 26 84 73 56 7 7 4 4 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 71 m 1H | 71 70 ddd 1H J 13 22 81 | 69 69 t 1H J 21 | 68 68 ddd 1H J 13 22 75 | 38 38 s 2H | 29 28 m 2H | 27 26 m 2H | 23 23 s 3H | 23 22 m 1H | 22 21 tt 1H J 34 44 | 21 20 m 2H | 19 17 m 3H | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(N)Cc1ccc(C(O)P(=O)(OC(C)(C)C)OC(C)(C)C)cc1 | ir: 5 12 3 3 4 5 11 6 7 5 5 5 4 4 6 8 11 13 8 7 7 5 2 1 2 1 1 2 3 3 1 2 3 2 10 5 3 1 0 1 2 2 3 3 4 3 3 9 8 2 3 6 14 14 15 10 8 11 4 3 3 1 6 7 7 5 4 8 14 4 8 6 4 3 3 5 9 10 7 15 10 5 9 8 2 4 4 7 7 20 27 14 3 5 20 8 6 10 6 5 4 3 6 16 8 2 2 2 2 1 2 2 1 2 3 1 1 2 4 5 3 8 4 5 3 3 6 9 10 11 11 8 8 8 13 7 2 2 1 1 1 1 3 2 6 4 4 3 11 5 1 1 6 7 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 2 5 2 2 2 3 2 2 3 2 2 3 7 8 11 9 13 10 7 4 4 2 4 5 24 49 18 7 2 2 3 5 8 12 7 4 3 7 5 84 100 23 6 2 3 3 1 1 1 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 2 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0; 1HNMR: 74 74 m 2H | 71 71 dq 2H J 9 76 | 59 58 d 2H J 66 | 50 49 m 1H | 40 39 d 1H J 59 | 39 38 p 1H J 64 | 37 37 s 3H | 32 31 ddt 1H J 9 64 146 | 30 29 ddt 1H J 9 63 148 | 13 13 s 16H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC | ir: 3 3 3 3 1 3 1 2 3 1 1 1 1 1 4 4 5 7 4 8 5 3 0 3 9 4 2 2 3 5 4 4 5 6 16 9 9 9 5 7 3 15 67 25 5 9 4 3 13 21 9 12 9 2 2 6 6 3 2 8 4 11 5 8 7 3 15 34 36 8 11 14 5 1 8 4 1 0 1 1 1 1 9 9 4 9 7 10 21 15 4 3 4 4 2 5 8 9 13 4 10 4 2 3 6 2 2 1 0 1 1 2 2 3 5 3 3 3 2 2 3 4 1 12 6 2 1 4 0 2 2 2 1 1 1 1 6 7 22 4 4 14 85 53 27 48 26 13 29 22 17 14 6 2 15 28 52 7 2 3 3 4 1 1 1 1 3 100 3 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 1 1 1 1 0 2 1 2 1 2 2 3 6 7 9 6 11 30 68 88 30 8 2 3 2 1 0 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 s 1H | 72 72 s 1H | 70 69 ddd 1H J 15 72 84 | 69 69 m 2H | 69 68 dd 1H J 15 72 | 41 41 m 4H | 39 39 s 2H | 39 38 d 6H J 57 | 34 34 m 4H | 30 29 p 1H J 56 | 12 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. |
O=C1CO[C@H](Cc2cc(Cl)cc(Cl)c2)CN1 | ir: 1 0 0 3 5 7 0 5 5 2 2 1 0 1 3 1 1 0 0 1 1 1 1 2 2 5 8 13 47 13 5 10 2 2 1 1 1 0 0 1 2 0 1 3 1 2 3 7 2 5 7 3 1 2 2 3 1 2 1 1 4 3 1 3 13 5 10 5 2 2 3 1 1 1 1 0 1 3 1 1 5 1 0 0 0 1 0 0 1 1 2 11 11 5 2 2 0 0 0 0 0 3 2 1 3 4 3 1 1 1 0 0 3 1 1 2 1 6 2 3 3 4 3 4 2 2 2 2 2 1 1 17 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 1 2 1 1 6 7 100 38 1 1 14 10 17 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 1 1 1 3 12 1 6 9 18 7 1 1 2 1 2 1 1 1 0 0 0 0 1 1 1 1 4 4 1 2 14 12 11 13 4 12 2 1 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 22 | 70 70 dt 2H J 8 19 | 66 66 t 1H J 49 | 43 42 d 1H J 146 | 42 41 m 2H | 37 36 ddd 1H J 15 49 132 | 34 34 ddd 1H J 42 50 132 | 31 30 ddt 1H J 9 68 141 | 29 28 ddt 1H J 9 67 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cc(-c2ccco2)nc(C(=O)NCc2ccc(F)cc2)c1O | ir: 47 57 35 26 39 26 12 6 3 6 9 6 12 38 24 7 2 4 5 2 2 6 22 24 2 8 11 10 10 8 5 5 16 19 22 5 87 22 7 21 5 10 5 4 12 10 6 2 7 11 6 8 8 4 34 5 10 23 6 2 3 7 4 0 9 12 8 4 16 13 3 1 12 6 2 1 4 5 3 3 30 44 14 28 14 55 41 12 34 20 7 4 7 5 0 3 9 14 3 3 17 16 12 2 6 12 8 3 4 3 1 4 6 7 6 7 12 9 11 27 12 6 5 11 23 53 5 3 3 2 1 3 4 2 1 4 4 2 1 5 5 6 33 100 33 18 13 13 13 42 27 30 35 11 21 4 4 1 2 4 6 20 3 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 1 0 2 4 2 0 2 4 1 0 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 5 4 1 2 5 3 2 4 6 3 4 10 12 88 89 19 19 26 35 28 8 4 39 26 5 4 3 4 5 3 2 4 6 5 4 7 10 11 22 73 66 21 7 8 3 2 2 3 3 1 1 3 2 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 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 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: 84 84 t 1H J 60 | 78 78 s 1H | 75 75 t 1H J 15 | 74 74 ddt 2H J 8 35 78 | 72 71 m 2H | 70 70 dd 1H J 16 57 | 68 67 dd 1H J 13 57 | 46 46 dt 2H J 9 60 | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)CC2)on1 | ir: 5 7 10 2 1 2 5 2 7 10 21 22 5 5 5 3 5 5 3 7 7 27 1 5 9 2 2 0 7 6 9 4 3 5 1 2 2 8 14 4 7 8 6 0 4 2 1 1 1 3 3 3 4 1 46 1 9 8 7 2 7 12 3 5 5 6 3 6 20 17 6 25 33 31 11 4 5 3 6 21 69 28 8 64 3 4 5 5 1 4 10 29 24 6 5 4 14 26 16 21 19 12 7 2 3 2 1 2 4 2 3 4 11 100 23 12 7 8 5 4 13 7 10 12 11 15 38 14 32 12 11 10 6 5 17 8 8 2 5 49 20 6 11 23 8 6 5 3 18 23 29 8 4 0 51 5 2 1 1 1 1 3 1 0 0 1 2 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 0 1 3 2 2 2 3 3 3 7 4 5 11 11 7 5 11 16 33 17 23 47 68 8 9 2 2 2 3 2 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 77 76 m 3H | 73 73 d 1H J 111 | 65 64 d 1H J 157 | 62 62 d 1H J 10 | 57 57 d 2H J 10 | 42 41 d 2H J 7 | 35 35 m 4H | 27 26 m 4H | 25 25 s 2H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccsc2)cc1 | ir: 3 3 6 6 4 3 7 6 9 22 9 6 3 7 5 5 5 7 7 2 2 12 5 5 1 2 5 16 6 3 9 2 2 7 6 4 3 4 4 3 2 2 4 7 8 17 13 4 6 5 3 2 3 13 41 25 8 4 3 10 4 6 4 3 1 1 1 0 1 11 2 3 2 3 2 2 5 7 4 4 8 58 18 4 0 1 1 4 12 3 2 3 1 4 3 4 10 20 28 10 3 7 1 5 8 14 12 3 4 3 3 3 1 4 12 5 4 4 2 9 5 6 0 6 9 6 6 7 1 1 2 2 4 9 15 2 1 5 10 6 5 3 5 6 30 7 6 1 8 11 51 32 15 12 7 5 1 1 1 1 0 0 1 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 1 0 1 1 0 1 2 1 2 3 1 2 3 6 5 15 6 4 14 35 24 9 14 1 4 5 1 0 1 1 1 0 1 1 1 0 2 1 1 2 5 4 8 32 100 12 3 2 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 1H | 74 74 dd 1H J 17 52 | 73 73 m 1H | 68 68 s 3H | 63 62 d 1H J 79 | 53 53 dd 1H J 9 79 | 50 49 ddd 1H J 9 37 60 | 38 38 s 2H | 31 30 dd 1H J 9 117 | 30 29 ddd 2H J 46 72 117 | 29 28 m 3H | 21 20 dp 1H J 49 59 | 19 18 ddt 2H J 48 71 141 | 17 16 ddt 2H J 48 73 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2 | ir: 5 10 3 1 2 2 0 1 1 1 2 4 2 1 3 5 2 3 2 4 5 1 6 3 2 1 1 1 1 4 1 0 1 1 1 2 6 3 5 1 3 11 18 73 20 12 6 4 2 1 2 1 4 36 13 13 8 0 3 6 2 1 3 4 4 6 2 1 7 2 3 2 1 1 1 2 1 1 1 1 2 1 1 1 1 3 1 1 1 1 1 7 2 1 1 2 2 3 2 1 1 1 1 1 2 2 0 2 9 9 64 24 1 11 12 12 14 60 17 4 4 10 9 3 4 5 4 4 13 10 14 44 32 11 3 4 7 2 3 3 1 2 2 1 5 24 10 6 4 5 5 8 8 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 0 0 0 1 0 0 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 4 4 3 4 3 5 5 1 5 14 24 14 43 66 20 9 3 2 3 3 4 2 2 2 1 1 1 2 1 1 4 20 56 100 11 10 6 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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: 76 75 m 2H | 75 74 m 2H | 41 41 t 2H J 59 | 34 34 ddd 1H J 40 47 85 | 31 30 m 4H | 30 29 td 2H J 10 57 | 28 27 t 2H J 62 | 18 16 m 3H | 10 9 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc(N(C)C)nc2c1 | ir: 10 8 10 5 6 5 3 2 1 1 2 1 4 4 3 5 3 1 1 1 2 3 6 2 2 3 3 2 16 17 6 5 2 2 2 1 2 4 5 5 21 26 7 5 2 2 3 14 22 1 6 5 3 3 7 12 37 6 3 1 2 1 2 1 1 2 2 25 5 10 2 2 7 1 2 2 1 2 2 2 1 1 1 1 1 2 3 4 2 7 2 3 2 4 10 4 3 9 6 3 2 1 3 13 10 2 1 1 1 1 1 1 2 2 3 9 3 3 6 11 6 2 2 3 6 2 7 7 4 2 1 2 2 1 0 2 2 3 13 27 10 11 74 12 3 11 4 6 5 6 19 38 16 18 14 15 11 13 3 0 1 2 3 10 4 2 25 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 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 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 3 6 6 30 69 13 5 5 6 2 4 3 1 1 1 2 2 1 2 1 1 1 1 3 2 3 8 10 30 100 34 5 4 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 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; 1HNMR: 87 87 s 1H | 82 81 d 1H J 90 | 79 78 m 2H | 77 77 m 3H | 76 76 m 2H | 74 73 dq 2H J 10 81 | 72 72 ddd 1H J 10 25 94 | 67 67 t 1H J 54 | 48 48 dt 2H J 9 55 | 32 32 s 5H | 25 25 t 3H J 6 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1ncnc1-c1cn2c(n1)-c1cc(C(N)=O)ccc1OCC2 | ir: 3 6 8 6 3 6 11 7 2 10 19 100 13 9 6 11 6 22 7 9 9 7 5 30 14 8 7 7 13 7 7 5 7 7 8 7 22 12 11 7 12 8 7 6 6 6 6 6 6 7 7 5 5 6 16 15 6 7 5 4 6 7 6 5 8 6 13 8 10 8 6 4 7 8 14 9 7 7 6 6 6 6 5 5 6 6 6 5 8 6 9 6 6 10 6 6 7 15 11 21 9 7 6 6 7 6 5 5 7 6 4 5 8 6 4 11 7 7 8 9 20 9 5 15 12 12 8 9 18 9 5 7 7 8 5 13 10 61 7 6 7 12 6 6 6 8 14 12 22 10 6 10 9 13 8 9 12 7 27 14 7 6 6 7 6 6 6 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 4 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 6 6 7 7 5 5 6 7 5 6 7 6 7 18 7 11 22 17 8 9 11 7 7 6 5 6 6 5 6 8 5 6 6 6 7 6 5 6 6 6 6 5 8 7 7 0 64 7 3 8 7 4 5 7 6 4 5 7 6 4 5 7 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 4 5 6 5 4 5 6; 1HNMR: 85 84 d 1H J 15 | 81 81 s 1H | 79 78 dd 1H J 15 87 | 77 76 d 1H J 9 | 74 74 s 2H | 70 69 d 1H J 88 | 49 48 hept 1H J 49 | 43 43 t 2H J 44 | 42 41 td 2H J 8 44 | 16 16 d 6H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CC2CCC1(N(Cc1ccccc1)C(=O)OC(C)(C)C)CC2 | ir: 3 15 28 4 4 8 5 17 8 9 21 12 2 14 16 22 10 3 3 4 5 6 4 7 2 4 5 3 4 7 4 13 8 6 5 11 10 8 13 24 15 5 4 4 3 9 2 3 3 1 5 3 1 0 0 1 2 2 1 0 2 2 12 4 1 0 3 2 12 20 7 2 6 3 6 10 7 12 2 2 1 1 3 2 9 17 12 2 8 14 4 2 2 2 4 4 5 5 6 7 4 4 6 8 4 8 9 7 5 4 2 4 12 13 4 2 2 6 16 13 9 10 10 13 20 11 16 11 22 11 15 19 13 13 17 23 34 14 13 6 4 8 17 12 5 3 6 2 4 5 11 28 100 5 0 2 1 0 0 1 2 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 0 1 0 1 1 0 1 3 3 2 3 4 3 4 5 4 5 4 5 8 9 38 14 7 68 35 22 6 6 1 1 2 2 1 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 72 m 3H | 73 73 s 3H | 45 44 d 2H J 7 | 28 28 d 2H J 34 | 23 23 s 3H | 19 17 m 6H | 17 15 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. |
CC(CN(C)c1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 | ir: 1 0 3 2 1 2 1 2 2 1 1 2 1 2 2 1 1 1 1 3 5 30 3 1 3 5 1 1 1 1 3 3 4 3 1 0 1 2 2 4 2 14 20 4 3 8 5 3 1 1 1 0 1 10 11 3 4 1 1 2 2 2 2 1 1 2 1 2 3 1 3 2 2 3 4 3 3 5 2 15 12 11 11 6 2 1 2 3 11 12 19 9 2 2 1 2 0 0 2 1 3 8 2 1 2 3 3 3 1 0 1 0 0 1 1 0 2 7 8 2 2 1 2 2 1 3 1 0 1 1 2 0 3 3 2 2 1 3 1 0 0 1 2 1 2 5 1 2 3 1 1 1 12 4 0 2 1 0 9 4 0 5 1 8 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 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 0 1 1 1 1 1 2 1 2 5 18 6 3 1 1 2 2 3 100 42 4 1 1 0 1 0 0 1 15 9 7 3 0 0 0 0 0 0 0 1 2 59 1 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 dd 1H J 8 21 | 76 76 s 2H | 73 72 m 3H | 69 69 d 1H J 88 | 68 68 tt 1H J 13 77 | 67 67 m 2H | 58 57 d 1H J 51 | 48 47 m 1H | 42 41 dt 1H J 66 75 | 34 34 dd 1H J 40 117 | 32 31 m 2H | 30 29 m 1H | 30 29 s 3H | 28 27 ddd 1H J 45 67 134 | 11 11 d 3H J 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nnn(Cc2cc(Cl)ccc2COC(=O)n2ccnc2)n1 | ir: 6 4 1 2 2 1 1 1 5 4 4 4 1 2 1 4 2 1 2 2 6 9 3 3 2 2 1 1 1 4 11 2 1 2 3 7 11 7 4 3 5 1 2 4 6 2 1 1 4 4 2 5 7 11 11 4 4 5 3 2 2 3 3 2 2 4 2 7 9 6 3 3 2 11 2 2 1 1 3 22 27 17 13 4 1 1 4 5 1 2 4 17 14 50 10 12 20 8 4 3 1 3 2 3 3 8 6 2 6 2 1 4 5 5 10 25 8 8 5 8 8 6 0 5 5 2 2 2 3 1 1 1 2 3 5 3 2 3 1 0 11 24 3 4 4 2 1 2 3 4 2 1 3 4 3 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 3 1 2 8 2 2 1 3 2 5 5 17 13 22 10 24 22 55 100 6 6 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 t 1H J 17 | 74 74 dd 1H J 17 39 | 71 71 s 3H | 71 70 dd 1H J 17 39 | 57 56 d 2H J 5 | 53 53 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCc1ccccc1)c1ccccn1 | ir: 2 2 2 5 6 6 6 4 7 3 3 2 1 1 1 1 0 1 2 1 1 2 2 1 1 2 2 6 7 9 21 48 24 56 61 100 59 50 14 55 12 17 10 4 7 8 4 5 3 2 2 1 3 14 45 36 3 5 2 0 2 3 2 2 3 4 2 4 11 11 7 2 2 2 3 1 3 2 23 15 11 8 4 3 2 2 0 1 3 2 0 1 2 1 0 2 3 6 4 4 7 2 0 1 2 1 0 1 2 2 0 2 4 4 1 3 6 2 2 2 4 8 5 6 15 3 0 4 16 6 55 22 10 13 18 38 31 7 7 2 2 8 11 40 22 42 22 17 9 2 5 12 10 4 9 4 3 6 12 3 2 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 2 2 1 0 2 5 2 5 11 16 21 95 45 13 7 2 2 2 2 2 2 1 1 0 1 1 1 2 3 4 5 2 5 8 8 36 36 19 9 4 1 1 2 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 dd 1H J 18 42 | 82 81 dd 1H J 13 78 | 80 79 t 1H J 54 | 79 78 td 1H J 17 75 | 74 74 ddd 1H J 13 42 73 | 73 73 m 2H | 73 72 m 3H | 38 37 q 2H J 53 | 30 29 tt 2H J 8 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccc(N)cn1 | ir: 4 5 8 7 9 5 6 2 1 2 2 1 0 1 4 13 9 5 7 2 1 2 2 1 0 1 2 1 2 3 10 6 9 7 2 2 1 1 1 2 2 3 2 1 1 1 1 1 2 1 1 1 1 2 2 5 4 2 1 1 1 1 1 0 1 2 1 0 2 2 2 0 1 2 1 0 1 1 1 4 9 15 2 1 1 1 1 1 2 2 3 2 3 1 0 0 1 1 1 1 2 1 0 1 1 1 2 2 3 1 0 1 1 1 0 1 1 1 0 1 4 3 0 1 1 1 0 1 1 3 4 4 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 2 2 7 1 8 13 9 4 11 11 12 11 12 2 1 4 5 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 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 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 3 5 4 4 1 0 1 1 1 0 1 1 0 0 1 1 1 1 4 7 17 7 2 2 0 0 1 1 0 1 4 60 81 100 14 2 1 2 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 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 82 82 d 1H J 20 | 78 78 d 1H J 86 | 73 72 dd 1H J 19 85 | 65 64 s 2H | 41 40 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(CNc2nc(NC3CCCC3)nc3ccccc23)cc1)c1ccc(F)cc1 | ir: 8 10 8 4 8 5 4 5 3 4 7 1 4 5 13 18 5 7 8 5 7 2 6 3 2 2 3 13 28 29 21 8 4 4 3 2 1 3 6 1 13 28 11 40 8 6 3 3 29 14 5 4 4 7 9 16 21 9 4 3 2 6 8 1 2 2 1 1 2 10 1 3 2 2 2 3 2 1 1 1 1 1 0 2 3 4 2 2 3 1 1 1 2 1 1 3 5 7 3 4 2 2 5 12 9 2 1 3 5 4 2 3 6 2 5 4 2 2 7 6 2 3 2 4 4 4 17 3 2 2 1 1 1 2 7 3 1 3 8 71 19 28 12 10 44 46 51 17 52 15 7 23 8 35 21 7 6 37 3 3 1 1 2 12 3 43 6 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2 2 2 3 3 3 7 21 100 25 8 5 5 2 1 3 1 1 1 1 1 1 2 1 3 2 2 1 5 6 6 9 16 92 97 11 5 3 3 1 1 1 1 1 2 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 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 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 87 s 1H | 83 82 m 1H | 81 80 m 2H | 80 79 dd 1H J 14 75 | 79 78 td 1H J 12 70 | 76 76 m 2H | 75 75 ddd 1H J 13 70 97 | 74 73 m 4H | 67 67 t 1H J 54 | 58 57 d 1H J 64 | 48 48 dt 2H J 9 55 | 43 42 dp 1H J 45 65 | 21 20 m 2H | 18 16 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)NC(=S)Nc1c(C(C)C)cccc1C(C)C | ir: 0 3 6 3 1 5 7 4 2 3 4 2 1 3 5 2 1 3 4 3 6 13 6 2 1 4 4 2 3 5 5 4 6 16 46 24 7 9 7 2 2 5 5 2 4 5 3 11 13 7 3 0 2 5 3 0 3 5 3 0 3 6 3 1 4 5 2 1 3 4 3 1 3 4 2 1 4 5 2 1 5 6 2 1 4 4 1 2 4 4 2 2 4 4 13 8 5 4 1 2 5 4 3 6 10 5 2 3 7 3 1 4 7 3 1 3 5 5 3 4 8 3 2 4 7 3 1 4 6 5 2 4 5 4 3 4 9 7 2 5 9 4 21 19 12 3 4 10 27 10 3 5 4 2 3 5 3 1 3 4 3 1 2 4 3 1 2 4 3 1 2 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 4 2 3 4 4 2 3 5 3 3 5 6 5 5 8 7 4 11 14 6 3 1 3 4 2 2 3 4 3 2 4 4 2 2 4 5 3 2 5 8 29 100 100 9 3 3 4 4 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 85 85 s 1H | 74 73 d 1H J 75 | 72 71 m 2H | 71 70 dd 1H J 73 88 | 42 41 dddt 1H J 15 49 80 130 | 30 29 heptd 2H J 7 66 | 17 16 m 1H | 15 14 m 1H | 13 13 d 12H J 66 | 13 12 d 3H J 66 | 10 10 td 3H J 15 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCCn1c(-c2ccccc2)nc2c(C(F)(F)F)nc3ccccc3c21 | ir: 9 5 2 2 1 1 2 1 11 3 2 3 1 2 2 3 1 2 2 3 4 20 13 25 5 9 4 5 10 25 26 10 17 9 4 8 8 26 17 6 9 4 9 30 100 0 2 12 2 1 12 6 1 3 1 1 19 2 2 1 1 0 4 0 3 2 3 6 14 28 3 8 12 6 3 35 11 5 3 4 1 1 1 2 4 16 6 3 2 2 5 10 2 3 2 10 15 35 50 11 2 2 2 5 0 1 2 1 2 3 3 6 7 4 2 2 2 2 4 3 4 6 10 8 4 10 16 7 3 7 2 9 20 12 18 13 17 37 5 4 25 12 9 21 26 36 33 13 7 10 10 5 4 1 1 5 1 3 5 2 1 3 0 1 1 0 5 2 1 0 1 1 1 0 0 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 1 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 0 1 0 1 1 1 1 1 1 3 1 1 2 4 2 2 3 2 4 2 2 5 10 13 7 29 56 49 18 3 2 5 6 1 1 2 2 1 0 1 2 1 1 2 1 4 0 10 12 10 14 16 8 2 3 3 1 2 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1; 1HNMR: 84 83 dd 1H J 15 77 | 82 81 dd 1H J 14 75 | 81 80 td 1H J 11 70 | 78 78 m 2H | 76 76 ddd 1H J 13 69 79 | 76 75 m 2H | 75 75 m 1H | 68 67 t 1H J 39 | 45 45 t 2H J 38 | 36 36 q 2H J 39 | 20 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O | ir: 7 4 2 6 7 3 1 7 15 7 3 6 17 12 13 11 9 9 9 9 23 30 73 19 10 9 5 8 12 15 48 48 34 20 19 32 9 20 37 12 8 7 2 6 5 0 3 6 5 5 9 6 4 2 2 6 3 0 3 5 3 7 7 6 3 1 5 5 4 7 7 8 3 4 6 5 6 11 25 25 15 5 6 5 2 1 4 5 3 3 5 4 2 2 8 6 6 4 8 6 1 2 5 4 0 4 6 4 8 9 9 8 1 7 13 7 4 6 10 12 32 30 54 28 11 11 18 9 4 10 11 4 6 6 5 2 1 6 6 4 4 8 21 60 45 33 50 49 20 53 15 4 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 0 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 0 1 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 2 4 2 1 2 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 3 3 1 2 4 3 2 4 5 4 2 4 7 5 2 3 7 5 7 13 11 15 10 5 7 5 2 4 5 3 0 3 8 100 51 9 7 3 2 5 4 2 3 7 9 13 62 51 61 39 44 17 8 4 4 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 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; 1HNMR: 65 64 d 1H J 81 | 63 63 t 1H J 55 | 42 42 dt 1H J 63 81 | 32 30 m 2H | 20 20 s 3H | 19 18 m 1H | 17 15 m 4H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2c(N)nc3cc(-c4cnc5ccccc5c4)cnc3c2n1CC(C)(C)O | ir: 2 4 4 4 4 4 4 3 3 2 7 3 3 2 4 3 2 3 7 2 4 5 4 3 2 3 4 4 3 5 5 4 4 3 5 4 4 3 3 4 4 10 29 18 100 7 5 0 4 4 3 5 3 3 3 1 3 4 3 7 16 7 5 5 11 7 4 2 4 3 6 3 2 6 3 4 8 10 3 36 21 9 2 2 2 6 4 3 5 5 3 3 6 12 11 5 4 7 13 4 3 3 14 7 22 7 16 5 12 5 4 3 5 5 7 9 13 14 22 6 8 5 5 5 4 6 3 14 17 4 5 15 5 4 3 2 2 2 4 11 18 3 4 3 3 6 8 4 14 10 25 6 3 3 2 3 5 4 2 3 3 4 3 3 3 2 2 2 2 1 2 2 4 2 2 2 5 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 5 5 5 3 3 3 2 3 5 5 5 4 7 8 8 29 24 8 40 13 5 4 5 7 6 10 24 3 4 2 2 3 3 11 23 4 3 2 2 3 9 17 10 3 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 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 2 2; 1HNMR: 92 92 d 1H J 18 | 89 89 d 1H J 16 | 88 88 m 1H | 86 86 d 1H J 16 | 80 80 dd 1H J 14 77 | 80 79 m 1H | 78 77 td 1H J 11 75 | 76 75 td 1H J 17 85 | 65 65 s 2H | 42 41 s 2H | 35 34 s 1H | 28 27 q 2H J 71 | 13 13 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(N)cccc1OCCCCCCO | ir: 14 11 14 7 6 2 3 2 1 2 2 1 2 2 2 2 1 2 1 1 2 1 2 2 2 1 2 1 1 1 1 1 1 4 1 1 1 1 1 1 1 2 1 1 2 2 2 4 13 9 5 2 1 2 1 0 1 1 1 0 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 6 7 4 3 9 6 5 5 3 2 3 3 1 2 2 1 1 1 1 1 1 1 1 1 2 2 3 1 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 0 1 1 1 3 11 11 2 5 3 4 26 6 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 6 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 5 11 4 4 7 7 5 2 2 2 4 11 32 5 2 2 1 2 1 1 1 2 21 17 2 1 1 1 1 1 1 1 3 6 100 66 5 3 2 0 0 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 73 72 m 1H | 67 67 dd 1H J 12 83 | 66 66 dd 1H J 12 78 | 46 45 s 2H | 41 40 t 2H J 61 | 36 35 q 2H J 59 | 28 27 t 1H J 59 | 18 18 tt 2H J 61 75 | 16 15 m 2H | 15 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(cc1/C=C/c1ccc(C(=O)O)c(C)c1)C(C)(C)CC(=O)C2(C)C | ir: 2 2 2 2 3 4 3 5 3 2 3 4 3 6 6 3 2 5 4 8 14 22 100 52 17 6 5 4 3 3 2 8 1 1 2 5 2 1 1 1 1 1 0 0 0 0 1 1 2 3 3 2 2 3 14 2 1 1 1 1 1 1 1 3 3 6 5 4 7 6 5 1 14 30 20 10 7 4 14 31 3 11 3 4 1 1 2 3 1 4 4 4 2 1 1 1 0 1 2 3 1 2 3 5 4 1 2 5 15 2 7 6 2 1 1 1 1 1 5 5 15 8 6 3 11 10 3 2 2 7 8 7 6 4 3 4 15 3 1 1 1 2 2 11 13 4 4 20 1 5 3 1 8 3 13 11 10 2 1 1 4 0 1 1 1 1 0 1 1 1 0 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 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 2 0 1 2 2 1 1 2 4 4 6 16 31 20 17 28 21 6 2 1 2 5 4 6 38 84 4 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 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 d 1H J 80 | 74 73 m 4H | 72 72 s 1H | 70 69 d 1H J 158 | 67 67 m 1H | 29 29 s 2H | 25 24 s 3H | 24 24 s 3H | 15 15 s 6H | 14 14 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3F)cn(C)c(=O)c2[nH]1 | ir: 7 21 4 4 2 2 10 6 22 4 2 5 3 3 1 3 4 5 14 14 11 19 1 5 3 1 1 3 13 2 2 9 5 4 7 3 13 8 7 6 35 92 26 7 20 17 3 6 4 1 2 3 5 7 35 9 6 10 3 8 2 1 14 13 15 13 3 4 4 4 9 5 5 1 4 13 9 2 13 11 4 7 34 2 29 31 6 4 2 4 6 2 1 4 4 4 2 18 9 6 3 8 9 2 3 6 6 40 5 3 3 7 8 18 8 3 8 8 8 19 7 8 5 9 47 27 22 16 2 6 4 5 14 22 8 4 2 3 3 3 33 13 20 100 35 30 9 1 66 59 10 5 23 6 35 11 3 4 2 11 5 4 2 1 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 0 1 2 2 2 2 3 2 1 3 9 7 1 2 5 4 2 7 26 12 10 10 43 25 17 25 21 5 2 2 4 1 1 2 4 2 3 2 3 2 3 3 5 7 8 17 31 51 15 46 21 10 4 4 3 2 1 2 2 1 1 2 2 1 1 2 2 2 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 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 83 82 dd 1H J 22 36 | 78 78 ddd 1H J 22 37 97 | 77 77 q 1H J 9 | 75 75 t 1H J 42 | 75 74 m 2H | 38 38 d 3H J 11 | 34 33 m 4H | 13 12 t 3H J 92 | 12 12 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1C2CCC(O2)C1C(=O)N1CCN(C)CC1 | ir: 17 6 10 3 3 14 14 4 10 6 3 2 10 17 2 3 2 3 7 3 1 8 1 2 1 2 6 5 7 6 12 4 1 1 4 12 4 8 1 4 3 10 16 7 3 3 1 1 7 1 2 2 1 1 5 1 11 6 21 7 1 3 15 2 6 10 1 9 6 2 2 2 2 3 8 3 6 4 4 15 52 2 4 4 3 8 8 2 3 4 5 4 2 1 2 2 12 12 18 6 6 4 5 20 7 4 35 29 34 47 52 5 2 6 2 3 6 4 4 7 5 3 3 2 2 1 1 6 3 5 2 11 4 5 1 2 8 8 13 15 7 5 2 5 97 9 29 100 13 3 3 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 1 1 1 1 3 3 4 6 4 4 17 7 3 6 25 7 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 49 48 dt 1H J 24 49 | 46 45 dt 1H J 25 52 | 38 38 s 2H | 35 34 m 4H | 33 32 dd 1H J 53 86 | 32 32 dd 1H J 51 86 | 25 24 m 7H | 21 19 ddtd 2H J 27 51 126 205 | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Cl)/C=C/c1ccc(OC(F)F)cc1 | ir: 3 3 4 5 12 6 23 7 1 5 5 6 1 7 15 7 6 7 8 5 6 3 4 18 5 3 3 2 3 2 2 2 1 3 2 1 2 2 2 7 2 2 6 28 7 3 2 2 6 3 3 4 22 34 11 24 18 6 6 11 17 100 8 11 5 2 5 6 5 22 5 4 4 9 29 22 18 4 4 3 5 8 78 20 3 5 2 6 10 4 2 2 3 2 1 2 2 2 1 3 6 14 80 33 0 7 9 7 9 20 6 12 4 3 3 3 2 3 3 5 3 7 4 8 6 9 14 13 20 6 8 10 4 3 5 4 3 2 2 2 2 2 2 2 2 3 17 57 7 3 6 4 4 10 3 3 2 2 3 3 2 2 2 2 2 2 2 2 3 3 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 2 2 2 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 4 3 2 4 8 11 19 45 48 24 15 9 6 4 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 dd 1H J 9 179 | 75 75 m 2H | 72 72 d 1H J 179 | 71 71 m 2H | 66 66 s 0H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)O)c(=O)n1-c1ccc(Cl)cc1 | ir: 6 23 7 3 0 3 6 3 0 4 6 2 1 11 35 22 5 5 6 3 3 8 8 5 51 93 20 11 5 5 3 3 3 3 5 2 3 7 3 3 3 4 3 2 3 4 5 2 10 55 7 2 4 7 38 13 4 4 3 5 12 8 3 1 3 5 4 3 5 9 9 3 6 7 4 3 3 8 19 6 3 5 2 2 4 7 4 5 19 6 3 3 5 5 4 3 9 4 2 5 4 3 1 3 4 3 4 3 4 3 1 3 4 3 2 6 5 5 3 7 17 6 3 12 6 3 2 4 4 3 6 4 4 3 2 4 6 3 38 6 4 4 4 6 61 18 5 16 39 15 3 9 5 4 4 10 73 12 3 5 4 1 7 27 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 4 3 3 4 3 2 3 4 4 2 3 5 4 9 10 8 51 53 33 47 18 3 8 3 3 2 9 100 4 1 4 4 3 2 3 4 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 1 3 4 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 3 2 3 4; 1HNMR: 80 79 dq 1H J 10 71 | 74 74 m 2H | 74 73 m 2H | 68 68 dq 1H J 15 73 | 24 24 t 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)c(Cl)c(-c2ccc3c(-c4ccc5c(c4)CN(C4CC4)C5=O)n[nH]c3n2)c1F | ir: 4 8 2 8 5 6 1 2 3 3 2 10 12 9 7 4 6 4 4 8 6 6 6 6 8 7 3 11 15 8 8 8 16 4 6 7 10 25 70 47 71 36 27 9 5 3 5 7 3 1 3 3 3 3 17 18 9 3 4 5 7 13 5 5 12 16 30 17 19 9 5 4 3 3 2 3 2 3 7 8 7 4 3 3 2 6 6 13 10 11 3 4 4 4 2 3 7 3 10 31 19 28 5 4 2 2 3 3 2 2 3 2 2 2 2 5 8 23 5 18 11 4 9 28 14 35 16 18 6 26 6 3 3 5 11 7 26 23 20 5 5 2 16 14 7 5 4 1 5 23 9 12 32 71 100 69 9 0 3 15 22 16 4 6 4 2 2 1 1 2 2 2 1 1 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 2 2 2 2 3 3 11 8 8 10 11 18 34 53 20 10 12 8 5 3 4 2 1 2 2 2 3 3 6 5 3 3 2 2 3 2 3 21 31 17 29 18 12 4 4 2 2 3 3 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1; 1HNMR: 84 83 d 1H J 82 | 81 80 d 1H J 92 | 78 77 m 3H | 66 66 d 1H J 44 | 44 43 d 2H J 9 | 39 39 d 7H J 115 | 13 12 m 2H | 10 10 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@]1(O)CCN[C@H]1C | ir: 4 3 1 2 7 2 1 1 1 2 3 4 6 1 1 2 3 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 4 2 2 2 2 1 1 2 2 2 3 2 7 7 4 2 2 5 4 4 21 16 15 7 7 26 32 15 22 10 8 16 12 20 34 20 13 13 9 14 29 29 28 26 18 25 26 12 10 5 6 9 8 7 6 7 3 7 21 16 17 9 11 9 2 4 5 6 19 62 69 34 12 5 9 12 10 11 11 23 16 7 20 21 19 13 14 11 5 10 13 17 10 8 5 4 1 2 5 7 7 2 2 2 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 2 1 2 1 2 2 3 3 2 4 3 5 8 13 17 7 3 2 1 1 1 1 1 1 2 4 1 2 1 1 1 1 1 1 2 4 41 100 26 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0; 1HNMR: 38 37 s 1H | 34 34 dt 1H J 42 50 | 29 29 dqq 1H J 17 52 68 | 29 28 dtd 1H J 20 40 134 | 27 27 dtt 1H J 19 39 134 | 19 18 ddd 1H J 21 38 137 | 17 16 m 2H | 15 14 dqd 1H J 18 72 146 | 11 10 d 3H J 49 | 9 8 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2NC(=O)c2ccc(CNC(=O)NC)cc2)C1 | ir: 2 2 1 3 4 2 5 3 4 6 2 3 2 3 4 2 2 2 1 3 17 8 14 22 16 6 3 3 8 18 5 8 24 16 10 22 55 73 67 4 25 65 19 2 6 8 5 1 3 7 3 1 2 3 6 4 10 7 3 0 2 5 3 0 3 4 3 6 5 10 17 2 5 8 5 6 4 4 2 4 4 4 3 8 14 4 3 2 3 2 3 20 4 2 2 2 3 3 3 5 3 3 15 4 13 7 3 4 3 5 5 8 10 6 8 5 9 4 5 10 7 5 3 11 12 7 6 7 7 8 3 3 3 2 1 3 3 3 3 6 14 4 19 82 28 45 16 6 40 39 74 9 14 4 5 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 2 5 4 3 3 2 4 3 5 5 5 13 10 23 39 6 4 3 2 2 3 1 3 2 2 2 1 3 2 3 3 3 5 3 6 8 15 24 100 88 27 7 7 4 4 2 1 3 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 m 2H | 74 74 dt 2H J 9 83 | 70 69 d 1H J 88 | 55 55 t 1H J 50 | 52 52 q 1H J 49 | 44 43 dt 2H J 9 51 | 38 37 dddd 1H J 31 59 79 88 | 35 34 m 3H | 33 32 dd 1H J 69 111 | 28 28 m 4H | 27 26 m 2H | 26 25 m 2H | 24 23 dd 1H J 63 122 | 20 13 m 14H | 12 12 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Nc1ccc2ncccc2c1)n1nnc2ccccc21 | ir: 2 10 11 4 4 3 5 3 9 6 6 7 21 18 17 13 5 8 5 13 5 6 2 2 6 4 4 5 1 3 5 3 3 2 11 8 4 8 5 11 8 4 15 41 5 2 3 9 2 2 2 4 5 11 7 11 38 16 8 7 3 0 2 4 2 1 2 5 8 27 4 4 5 6 8 5 7 2 3 4 4 5 3 1 2 2 3 2 1 2 2 4 3 1 1 2 4 10 11 55 2 1 2 3 4 3 3 4 9 3 4 2 4 3 2 1 1 2 2 5 5 2 1 8 9 3 6 4 2 2 3 4 1 6 9 7 12 22 5 14 13 24 4 6 12 4 4 15 4 3 7 17 54 51 9 10 8 8 5 1 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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 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 2 1 1 1 1 2 1 1 1 3 2 5 4 8 11 17 18 46 64 14 7 5 4 3 2 1 2 1 1 1 1 1 1 1 1 3 2 3 5 11 13 67 100 38 10 10 2 3 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 88 88 dd 1H J 17 41 | 82 82 dt 1H J 19 82 | 80 80 dd 1H J 16 75 | 78 77 m 1H | 77 77 dd 1H J 15 87 | 76 75 ddd 1H J 13 71 86 | 75 74 m 2H | 71 70 m 2H | 70 69 d 1H J 60 | 59 58 dq 1H J 40 60 | 16 16 d 3H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(F)c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c1Cl | ir: 9 6 5 5 5 5 4 17 2 34 18 8 19 52 6 4 4 3 4 6 43 6 3 1 2 3 4 3 8 25 100 19 7 14 4 2 3 26 15 90 59 10 8 2 7 5 4 1 8 4 3 0 2 5 2 1 2 8 2 1 2 2 43 7 29 8 3 3 13 15 50 1 4 10 6 10 14 84 24 3 5 5 2 7 72 14 21 5 2 2 2 3 3 3 2 2 3 9 7 13 4 2 4 12 4 2 1 2 3 2 1 2 4 8 5 6 4 3 4 6 16 20 6 9 3 3 2 2 3 2 3 2 3 6 30 16 54 4 2 9 6 11 17 68 11 3 2 5 42 3 2 41 7 3 7 57 5 1 7 3 2 2 2 3 2 1 2 4 2 0 2 3 2 0 2 4 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 3 1 1 4 3 1 1 4 2 1 2 4 3 2 4 7 6 16 12 49 20 67 36 34 8 10 5 6 3 7 3 3 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 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 78 77 m 2H | 77 76 ddt 1H J 15 72 88 | 76 75 m 2H | 75 74 m 4H | 74 74 m 1H | 44 43 q 2H J 64 | 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. |
OC(CCC1CCNCC1)c1ccnc2ccccc12 | ir: 2 1 1 2 1 3 4 3 2 2 3 2 2 1 1 4 0 1 2 1 3 5 1 3 8 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 5 16 13 7 8 5 3 9 4 2 2 1 3 2 4 2 5 4 5 5 1 3 2 2 3 2 1 3 1 3 2 20 8 8 5 4 2 1 5 10 3 1 4 4 6 6 49 32 6 4 1 1 4 6 2 3 5 1 1 1 1 2 3 5 3 2 2 2 1 2 5 11 5 51 15 5 15 1 4 4 3 2 3 3 1 8 3 6 4 4 1 2 2 1 1 2 3 2 2 1 1 1 1 1 3 6 6 2 17 4 1 1 1 1 10 5 2 10 5 2 1 1 2 5 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 2 1 1 1 2 1 2 2 2 2 2 3 3 4 2 4 12 8 5 28 23 9 5 3 2 3 4 100 6 2 3 3 1 2 1 2 1 1 7 14 3 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 86 d 1H J 46 | 81 81 ddd 2H J 13 85 97 | 77 76 ddd 1H J 12 69 80 | 75 75 ddd 1H J 13 69 85 | 75 74 m 1H | 51 50 m 1H | 33 32 d 1H J 53 | 32 31 p 1H J 40 | 28 27 dddd 2H J 27 39 53 134 | 27 26 dddd 2H J 27 39 53 136 | 20 19 dtd 1H J 65 88 137 | 18 16 m 3H | 16 15 dq 1H J 58 68 | 15 14 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccc(C(=O)O)cc1Cl | ir: 2 1 2 2 1 2 3 5 5 25 31 16 12 12 11 9 13 14 6 4 12 56 100 31 1 4 4 7 9 8 5 1 1 4 4 14 13 5 4 2 1 3 2 0 1 3 2 0 1 3 2 0 2 4 14 8 2 2 1 0 2 3 2 0 3 3 2 4 5 3 2 2 3 4 3 4 6 7 9 22 5 3 2 2 2 4 6 5 5 3 1 1 2 2 1 2 4 2 1 13 14 3 0 1 3 2 0 1 2 2 0 1 3 2 1 23 41 5 10 9 4 3 2 2 4 8 2 2 3 2 5 7 7 2 1 3 3 1 1 2 2 1 1 8 18 36 14 5 16 37 34 4 4 1 3 10 3 1 1 2 1 1 6 9 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 1 2 4 15 12 12 3 3 1 2 3 1 1 11 14 9 3 2 2 1 1 2 2 4 2 5 4 16 20 23 8 8 3 4 3 2 3 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 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; 1HNMR: 80 80 d 1H J 22 | 78 77 dd 1H J 21 83 | 70 70 d 1H J 82 | 60 60 q 1H J 50 | 30 30 d 3H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1C(=O)N(c2cccc(C#N)c2)c2cnc(Cl)nc2N1C1CCC(F)(F)CC1 | ir: 2 5 8 7 4 3 1 1 1 4 3 3 4 2 7 4 2 6 13 1 2 1 1 0 0 1 2 5 0 4 1 20 7 12 69 10 15 7 6 9 56 13 6 3 3 1 2 9 11 2 2 2 1 0 1 4 2 2 2 4 1 1 3 4 2 1 5 3 3 3 2 2 1 4 24 5 2 1 11 6 1 1 4 4 1 21 8 5 2 8 3 5 2 2 1 1 1 3 27 2 3 2 1 1 2 1 3 8 4 10 1 2 1 6 5 11 15 8 14 8 4 14 16 6 5 3 11 12 11 21 5 1 2 2 55 8 3 3 2 5 23 5 34 6 4 1 2 14 67 13 6 16 63 0 20 1 1 1 1 1 14 4 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 2 1 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 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 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 1 1 1 1 2 3 1 3 3 3 3 1 3 2 2 3 3 1 22 10 10 100 25 0 2 2 1 1 2 1 2 0 1 1 0 0 1 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 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 82 82 s 1H | 79 78 t 1H J 18 | 76 75 dt 1H J 21 53 | 75 75 m 2H | 46 45 q 1H J 85 | 44 43 m 1H | 22 18 m 8H | 14 14 d 3H J 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cl)cc1C(=O)NCCc1ccc(C=O)cc1 | ir: 7 4 0 4 8 4 1 3 4 2 4 4 10 13 21 6 5 4 1 3 3 2 3 20 9 3 12 11 5 6 5 15 32 35 17 7 8 2 3 4 8 16 13 5 30 17 20 9 7 4 8 32 11 64 58 5 4 2 2 3 3 4 3 5 5 1 5 8 14 5 4 4 1 1 3 3 1 2 4 5 4 1 4 3 2 3 6 4 1 2 3 3 2 2 5 6 18 8 4 4 2 10 5 6 25 8 5 3 1 3 7 8 2 2 4 1 0 3 5 12 1 8 9 8 6 13 9 9 3 5 19 17 15 6 4 3 5 18 4 1 6 7 10 10 28 22 40 82 71 50 5 6 27 9 37 8 2 3 2 0 2 3 7 3 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 4 4 4 3 2 3 4 2 0 2 3 3 2 3 8 14 14 36 100 18 6 9 3 3 2 2 2 2 1 2 3 2 1 2 2 2 1 3 5 10 11 23 19 22 19 28 9 5 4 2 2 1 2 2 2 1 1 2 2 1 1 2 2 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 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 0 1 2 1 0; 1HNMR: 100 99 s 1H | 79 78 m 2H | 77 76 m 2H | 75 75 dd 1H J 26 86 | 73 72 dt 2H J 9 84 | 71 71 d 1H J 86 | 38 38 s 2H | 36 35 q 2H J 52 | 29 29 tt 2H J 9 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCOc1ccc2c(C)cc(=O)oc2c1C(=O)C=Cc1cc(OC)c(OC)c(OC)c1 | ir: 1 1 1 1 2 3 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 3 1 1 2 2 1 2 1 4 2 2 2 5 2 2 2 4 1 3 2 2 1 2 3 2 1 3 4 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 4 1 1 1 3 1 2 3 0 1 4 100 4 2 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 9 8 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 d 1H J 159 | 76 76 d 1H J 84 | 75 74 d 1H J 158 | 71 70 d 1H J 84 | 68 68 s 2H | 62 61 q 1H J 13 | 48 48 d 2H J 26 | 39 39 s 5H | 39 38 s 3H | 25 25 t 1H J 26 | 25 25 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2ncccn2)ncc1C(=O)Nn1cc(CCC(C)(C)O)c2cc(F)ccc21 | ir: 1 2 5 3 0 1 3 3 2 2 2 1 1 1 2 2 4 2 3 3 2 4 5 3 6 11 4 4 3 1 2 4 3 9 2 4 13 5 25 8 24 24 10 1 2 6 3 0 2 2 2 0 3 31 8 1 5 3 1 0 2 5 3 2 6 2 2 7 5 9 3 3 2 2 5 4 3 18 31 2 5 5 2 1 2 2 1 0 3 2 0 2 5 4 2 4 13 2 1 3 3 11 3 2 4 3 14 19 6 6 5 6 26 2 0 1 3 4 6 9 7 3 2 2 2 2 3 2 2 3 8 6 1 2 3 5 2 6 1 30 6 2 18 4 3 29 2 4 7 5 38 4 4 13 37 11 5 2 2 12 8 1 5 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 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 2 2 2 2 2 3 1 2 2 2 2 2 2 3 3 11 7 6 7 12 6 7 14 7 11 21 100 11 8 2 2 2 3 2 1 2 1 2 3 2 6 15 19 8 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 91 91 s 1H | 90 90 d 2H J 40 | 79 78 s 1H | 78 78 dd 1H J 46 78 | 75 74 t 1H J 40 | 73 72 dd 1H J 26 122 | 71 70 ddd 1H J 26 78 104 | 28 28 td 2H J 9 76 | 26 25 s 3H | 23 23 s 1H | 18 17 t 2H J 75 | 13 12 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)/C(=C/c1ccc(C(C)(F)F)nc1)NC(=O)OC(C)(C)C | ir: 2 5 20 8 8 5 2 6 7 3 5 3 1 1 2 2 2 2 4 7 2 6 2 1 1 2 1 1 3 2 1 2 5 6 6 3 6 10 5 11 11 4 2 6 7 8 13 9 6 4 4 1 2 4 12 20 1 3 1 1 3 2 3 5 3 6 5 1 1 4 1 1 1 2 1 1 1 1 0 0 1 1 0 0 1 3 2 4 4 1 0 1 1 1 0 2 1 3 6 13 6 5 4 13 6 4 1 1 2 5 1 2 9 5 4 3 2 2 4 16 27 15 7 3 5 2 3 9 6 6 7 4 4 2 0 2 15 12 0 4 11 79 100 3 2 2 3 4 20 9 10 16 11 2 1 4 7 3 2 2 1 0 1 5 8 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 4 3 5 9 17 33 10 24 13 2 2 2 1 1 2 3 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 4 32 18 5 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 87 d 1H J 18 | 78 77 dd 1H J 19 102 | 77 76 dt 1H J 24 102 | 74 74 s 1H | 65 64 s 1H | 38 38 s 3H | 25 24 s 1H | 24 24 s 1H | 24 23 s 1H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F | ir: 3 2 1 2 3 7 3 3 7 7 13 2 10 4 13 38 6 1 2 1 3 1 13 6 2 3 4 2 3 1 2 3 3 17 5 5 4 1 2 3 2 2 2 11 6 13 10 13 3 3 10 4 7 51 14 9 14 20 4 3 3 1 1 2 6 2 3 6 14 5 2 2 1 1 2 2 3 1 2 2 1 2 2 2 1 1 2 6 1 2 3 5 2 3 8 4 2 3 6 12 27 6 29 6 1 6 11 2 2 3 4 2 3 3 3 3 1 2 12 3 9 4 3 5 7 11 3 2 2 2 2 1 3 9 22 16 4 14 4 1 1 3 3 2 1 3 4 1 48 6 7 35 4 5 2 6 100 7 3 1 1 1 10 18 4 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 2 1 1 0 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 0 1 2 1 1 2 2 1 1 2 3 4 1 2 2 2 1 3 4 7 9 9 34 12 6 2 4 2 2 2 3 1 1 2 3 2 1 2 2 1 2 2 3 2 1 5 82 31 20 7 4 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0; 1HNMR: 86 86 s 1H | 74 73 d 1H J 77 | 73 73 d 1H J 21 | 73 72 m 3H | 72 71 m 2H | 43 42 m 1H | 42 41 m 1H | 24 23 dt 1H J 71 136 | 22 21 dt 1H J 71 135 | 16 15 dh 1H J 73 130 | 15 14 dh 1H J 72 130 | 10 10 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CNCc1ccc(CCN)cc1 | ir: 1 1 1 1 1 1 2 4 1 4 2 1 5 1 1 1 1 1 1 1 1 2 7 1 1 2 1 1 2 2 2 9 1 2 2 1 1 3 2 5 6 6 10 18 25 37 4 6 13 9 25 100 18 0 19 7 5 2 3 7 6 9 3 15 3 1 3 3 4 8 4 15 40 42 7 6 8 1 5 2 4 7 5 3 2 2 1 2 1 1 1 2 1 4 13 10 4 4 8 2 0 1 3 4 10 16 5 3 4 16 22 28 18 4 0 3 2 2 2 5 6 14 8 6 3 12 12 12 19 26 34 18 11 15 88 67 14 6 3 2 2 2 1 2 2 2 3 6 9 4 2 1 4 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 0 1 1 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 0 0 1 1 1 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 1 1 1 2 3 3 3 3 5 7 7 90 13 15 2 4 8 3 2 2 3 2 2 2 8 17 24 43 10 11 14 39 36 17 86 9 5 4 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 0; 1HNMR: 72 71 dt 2H J 8 83 | 71 70 dt 2H J 9 83 | 39 39 dt 2H J 9 51 | 32 32 tt 1H J 50 60 | 29 28 m 2H | 28 27 tt 2H J 10 46 | 27 27 dd 2H J 43 59 | 26 26 t 2H J 66 | 19 18 dtt 1H J 44 66 133 | 9 9 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(=O)c1ccc(OCC2CO2)cc1 | ir: 3 5 2 2 2 2 2 1 2 2 2 2 13 2 4 7 2 3 2 2 2 1 3 10 8 1 1 4 14 3 9 1 1 1 8 7 3 68 28 2 2 2 2 2 1 2 2 1 1 1 1 1 2 12 9 7 25 19 2 3 1 1 2 5 5 3 4 6 3 1 5 3 1 1 2 6 1 2 1 1 1 0 3 3 1 1 1 3 12 3 10 4 4 2 3 1 2 14 1 3 4 18 2 2 2 1 0 1 1 1 0 1 1 1 1 1 4 3 5 7 3 3 2 3 7 2 14 2 2 1 1 2 4 7 47 37 10 6 3 1 1 1 1 2 4 3 23 7 3 100 10 15 4 5 2 1 1 3 1 0 1 1 1 1 1 1 1 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 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 1 0 1 1 1 0 1 3 6 2 3 13 8 8 22 85 31 7 7 1 2 1 1 2 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 m 2H | 71 71 m 2H | 42 42 dd 1H J 33 117 | 40 39 dd 1H J 33 117 | 40 39 s 3H | 34 33 p 1H J 30 | 29 29 dd 1H J 29 77 | 28 27 dd 1H J 28 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccccc1C(=O)NCC12CC3CC(CC(C3)C1)C2 | ir: 4 1 1 2 1 1 1 2 2 2 3 1 2 6 5 8 14 18 25 13 12 30 27 16 6 10 2 2 3 3 4 5 7 10 6 8 4 3 3 3 8 5 9 23 5 3 1 6 2 1 2 5 1 1 1 1 1 7 2 1 1 0 0 1 1 0 1 1 1 0 1 2 0 0 3 9 7 4 5 17 15 2 6 2 5 2 2 2 2 1 1 1 0 0 1 1 1 0 1 1 1 2 2 3 1 2 2 2 3 8 7 7 10 15 5 2 2 3 4 7 2 4 5 2 2 2 3 6 5 3 1 3 22 17 3 4 18 8 9 3 3 0 8 53 24 19 26 21 13 13 11 5 5 3 2 1 2 1 1 0 2 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 1 0 1 1 1 3 1 2 3 2 1 2 1 3 11 7 18 21 22 2 1 1 1 1 1 4 100 59 7 2 3 2 1 1 2 2 2 3 8 14 11 22 12 10 13 9 3 3 3 2 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 dd 1H J 20 77 | 78 77 dd 1H J 20 78 | 76 75 m 3H | 33 33 d 2H J 60 | 21 20 ddd 3H J 51 58 109 | 18 17 dt 3H J 57 130 | 16 15 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NCCNC(=O)CN1CCCC1=O | ir: 2 1 0 1 3 1 0 1 2 2 4 4 6 5 2 4 5 7 8 9 4 3 4 3 2 3 2 3 2 2 2 5 4 3 5 6 18 11 11 22 8 10 27 10 16 7 20 15 9 5 6 25 16 5 6 18 10 7 5 1 2 7 1 1 2 0 3 2 2 1 3 2 1 1 2 1 3 4 3 1 1 1 7 2 2 1 1 2 2 1 1 1 0 2 2 6 1 2 1 3 3 3 2 3 6 4 6 8 5 3 0 11 9 5 5 12 9 14 18 23 22 22 14 9 5 8 4 10 4 7 24 8 3 13 18 6 2 3 4 3 2 3 5 20 5 10 14 63 38 55 10 5 1 2 1 2 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 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 1 0 0 1 1 0 1 0 1 0 1 1 1 1 1 1 1 1 2 4 3 4 2 2 2 3 2 6 12 8 3 2 2 1 1 1 1 2 1 2 2 1 1 1 2 3 2 5 5 26 100 26 14 19 10 13 22 22 14 10 3 3 2 2 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0; 1HNMR: 69 68 t 1H J 53 | 40 39 s 2H | 36 35 dd 2H J 38 48 | 33 33 dt 2H J 46 53 | 31 30 dhept 1H J 55 71 | 28 27 dt 2H J 46 56 | 25 24 m 2H | 23 23 dt 1H J 56 71 | 20 19 m 2H | 12 11 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(C#N)[C@@H](c2ccc(C#N)cc2N)NC(=O)N1c1cccc(C(F)(F)F)c1 | ir: 17 17 15 18 27 25 20 16 18 21 17 15 17 17 24 23 29 23 18 16 16 15 16 16 17 22 33 17 18 16 16 20 30 22 16 15 16 19 15 15 15 15 17 43 22 22 17 37 57 14 16 17 14 14 14 21 16 14 14 15 15 14 17 15 15 14 20 36 23 19 16 15 17 15 16 16 17 17 15 22 15 15 16 14 14 14 14 16 17 16 20 16 14 14 14 15 14 15 35 21 20 15 14 14 15 36 18 14 14 14 15 15 21 16 15 24 18 17 17 15 16 15 14 14 15 19 16 17 23 15 14 14 14 14 13 15 16 16 30 18 22 23 14 15 17 15 14 14 15 47 17 23 19 16 17 25 39 0 90 12 14 29 16 13 14 15 14 12 14 15 14 13 14 14 14 13 14 15 14 13 14 15 41 14 14 14 13 13 14 14 13 13 14 14 14 14 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 14 14 14 14 13 14 14 14 13 14 14 14 14 14 14 14 14 14 14 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 14 14 18 16 18 21 84 36 16 16 16 14 14 14 14 14 14 14 14 14 14 15 14 14 20 67 19 17 16 21 20 37 15 16 15 17 100 26 15 14 14 14 14 14 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 14 14 14 14 13 14 14 14 13 14 14 13 13 14 14 13 14 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 14 14 14 13 14 14 14 13 14 14 14 13; 1HNMR: 78 78 t 1H J 21 | 78 77 d 1H J 71 | 75 74 m 1H | 74 73 dd 1H J 7 83 | 73 72 m 4H | 56 56 dp 1H J 10 72 | 50 50 s 2H | 23 23 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C2=C(CCCC2)C(=O)c2ccccc21 | ir: 47 3 0 2 3 2 1 2 4 2 1 2 2 2 3 3 2 2 2 2 2 3 4 3 2 2 2 1 2 3 3 2 2 4 6 88 100 40 49 7 3 1 2 3 4 2 4 13 2 1 2 3 2 1 2 3 2 2 2 2 2 1 2 2 3 1 2 6 2 2 2 5 2 2 5 7 2 1 2 2 2 2 6 2 2 2 2 2 1 2 2 3 2 2 2 2 2 2 2 2 7 2 2 2 2 2 3 3 3 5 5 14 21 12 33 18 7 5 5 4 2 6 7 13 5 6 7 5 2 2 2 2 2 2 2 5 26 15 2 2 4 4 4 7 12 27 19 1 6 22 3 2 2 2 2 1 2 2 2 1 3 4 3 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 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 5 4 6 3 4 2 4 6 6 17 9 14 19 23 11 6 5 3 3 2 2 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 81 80 dd 2H J 34 61 | 78 77 m 2H | 24 23 m 4H | 21 20 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO/C=C\c1ccccn1 | ir: 7 7 25 16 22 7 3 3 4 2 2 3 4 5 3 3 4 2 1 3 4 2 1 4 4 0 9 9 2 6 4 6 6 5 5 7 12 19 15 17 12 26 59 36 44 11 14 6 7 9 4 8 40 33 57 63 22 2 4 5 3 3 5 12 15 5 8 6 10 28 13 12 4 1 3 4 3 2 8 11 7 6 16 11 8 5 5 4 2 3 9 14 15 4 4 4 2 3 4 5 3 8 10 9 7 3 4 4 2 3 5 6 3 3 5 3 2 4 7 5 1 3 4 2 2 3 5 4 3 7 10 22 7 11 7 14 38 28 6 13 4 5 18 100 42 9 7 13 11 12 12 5 8 13 15 38 14 36 9 13 59 13 10 4 4 4 3 3 3 3 3 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 2 4 5 4 2 5 14 29 28 50 50 95 44 15 9 6 5 4 3 3 4 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 86 86 dd 1H J 18 42 | 77 77 ddd 1H J 17 70 77 | 74 74 m 1H | 71 71 ddd 1H J 14 42 70 | 66 66 dq 1H J 10 82 | 56 56 m 1H | 36 36 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCNc1nc(N2CCNCC2)nc2c1SCCC2 | ir: 2 2 4 10 17 16 5 10 8 4 5 4 2 1 1 5 5 6 7 6 7 7 12 11 8 4 5 6 4 2 2 1 3 3 2 4 3 6 9 100 51 16 5 5 4 6 7 17 27 2 9 29 15 33 24 24 8 4 2 2 3 2 3 15 6 3 6 4 2 3 2 2 1 3 1 1 1 0 1 1 0 0 1 1 2 4 2 3 3 2 2 4 4 7 6 17 16 13 3 8 3 3 3 3 2 4 3 4 5 8 12 7 10 6 10 16 3 19 23 4 2 4 7 9 6 4 5 11 4 6 7 2 3 3 2 1 7 27 19 3 2 1 0 1 1 5 11 1 3 89 25 10 17 68 3 2 1 2 1 0 0 1 0 1 0 1 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 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 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 2 3 3 1 1 1 1 1 2 4 6 1 2 4 2 6 25 75 38 11 8 2 4 2 1 3 1 1 1 3 3 3 8 12 16 4 6 19 39 5 3 4 3 1 3 8 2 1 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 67 66 t 1H J 51 | 42 42 m 1H | 38 37 m 4H | 37 37 m 4H | 31 31 m 2H | 29 28 m 2H | 27 27 td 4H J 32 48 | 22 21 p 1H J 33 | 21 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1cccnc1 | ir: 4 14 7 8 18 3 4 3 2 3 4 2 1 3 3 2 2 3 4 5 4 4 4 2 2 5 4 8 4 7 8 4 14 10 8 6 3 6 4 7 4 4 7 11 4 5 6 78 80 37 100 6 10 8 11 9 6 12 9 25 10 25 10 12 20 5 3 3 7 18 37 30 29 16 6 7 5 6 3 24 15 16 10 2 3 3 2 2 3 4 9 4 9 6 2 2 3 13 2 3 3 3 2 2 3 2 2 2 2 3 3 32 12 7 2 3 5 5 4 9 6 11 17 14 16 13 8 9 10 12 27 84 29 60 26 10 18 5 15 8 13 13 6 11 4 3 3 5 3 2 5 6 19 6 27 4 3 8 11 79 9 0 2 5 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 2 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 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 2 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 3 3 4 3 2 3 11 17 8 18 25 5 2 3 4 4 4 4 4 7 30 15 53 32 8 15 7 9 8 51 54 67 58 5 5 3 4 5 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 87 86 h 1H J 9 | 85 85 ddd 1H J 15 22 44 | 77 76 dddd 1H J 8 19 29 75 | 73 73 dd 1H J 43 75 | 40 40 tt 2H J 9 68 | 19 18 t 2H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCCc1ccc(C(C)=O)cc1Cl | ir: 4 7 6 4 5 8 5 6 12 8 7 6 7 5 6 5 3 7 8 14 17 16 9 9 4 5 22 16 23 6 7 24 8 3 4 6 4 2 5 2 2 3 5 4 3 3 2 2 2 3 4 3 4 9 22 0 20 4 3 4 5 3 8 11 24 16 61 24 30 21 29 8 6 6 9 6 3 3 4 3 3 2 3 4 3 2 3 3 2 3 8 8 6 6 8 14 32 6 3 5 5 34 16 6 9 5 1 17 21 16 5 6 7 8 7 8 7 17 8 8 15 35 83 51 36 55 88 33 16 9 6 5 5 2 2 4 5 2 4 9 17 22 81 57 100 23 7 5 2 20 16 20 5 5 3 3 2 3 3 1 3 5 4 4 2 2 2 1 2 2 2 1 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 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 4 7 7 8 4 4 3 4 13 9 10 9 10 7 11 18 45 40 13 22 51 26 9 8 6 7 3 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 77 77 d 1H J 22 | 76 76 dd 1H J 22 81 | 71 70 dt 1H J 9 80 | 43 43 t 2H J 63 | 30 29 td 2H J 9 63 | 26 26 s 3H | 21 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN1CCC(c2cccc(S(C)(=O)=O)c2C)CC1 | ir: 5 5 6 2 2 2 2 3 5 9 8 3 3 1 4 9 6 2 12 11 2 3 0 2 2 1 1 6 6 3 2 1 2 2 2 3 7 11 11 6 2 2 3 3 2 1 2 11 6 9 2 1 1 1 2 8 7 4 3 3 7 3 5 6 6 16 24 9 16 17 19 18 17 5 5 6 3 5 6 28 13 6 4 4 33 70 100 9 8 6 4 11 18 4 4 1 1 1 4 11 5 9 7 8 9 3 12 25 14 2 3 4 4 3 5 4 2 3 7 7 9 6 12 3 1 3 2 3 5 4 2 3 5 6 9 8 7 38 25 30 21 34 26 14 4 4 2 1 8 3 2 1 1 2 1 1 3 3 7 1 2 1 1 0 1 1 1 0 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 3 2 7 2 2 2 3 4 3 4 7 6 10 15 37 25 14 15 48 46 9 9 12 6 3 11 4 8 1 2 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 77 dd 1H J 13 84 | 73 73 m 1H | 73 72 dt 1H J 10 79 | 58 57 ddt 1H J 56 115 172 | 52 52 ddt 1H J 13 23 168 | 51 51 m 1H | 32 32 s 2H | 31 31 dt 2H J 14 57 | 30 29 m 1H | 29 28 ddd 2H J 49 77 119 | 27 26 ddd 2H J 49 77 119 | 26 25 s 2H | 21 20 ddt 2H J 52 77 128 | 19 18 ddt 2H J 52 77 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C2=CC(O)CC2)cc1 | ir: 1 1 1 2 1 0 0 0 1 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 11 4 1 0 0 0 1 0 0 1 2 1 2 2 3 1 0 1 1 0 0 0 1 1 0 1 1 0 1 1 2 4 6 4 2 2 3 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 1 2 1 2 3 4 3 1 1 1 1 1 27 100 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 2H | 71 71 m 2H | 59 59 dp 1H J 9 42 | 50 49 pt 1H J 10 41 | 29 28 d 1H J 40 | 29 28 dddt 1H J 10 64 82 143 | 27 26 dddt 1H J 11 64 82 143 | 23 23 d 3H J 10 | 21 20 m 1H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(OCCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1 | ir: 7 9 7 7 5 5 8 4 1 7 7 7 4 16 10 4 7 9 6 3 3 3 3 17 12 6 7 6 5 6 10 3 2 5 10 8 16 6 15 5 3 7 10 3 2 4 3 1 3 4 4 3 6 23 18 50 28 18 6 5 4 8 4 8 7 6 15 16 21 48 12 22 8 7 25 7 5 4 2 2 3 4 3 10 27 16 39 13 26 29 20 8 5 10 5 10 12 6 29 100 27 27 6 3 17 31 35 13 9 8 3 6 5 4 1 4 7 7 4 7 15 9 7 8 7 16 7 9 5 3 1 4 7 2 2 4 5 3 3 3 5 18 14 5 4 3 4 21 32 7 8 17 7 8 5 7 4 3 3 4 3 1 4 8 5 2 3 5 2 1 2 5 2 0 2 4 2 0 3 4 2 0 33 3 2 2 3 4 2 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 4 5 5 4 4 2 3 6 6 8 12 11 30 28 44 15 11 4 3 4 4 2 3 4 2 2 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 78 78 d 1H J 75 | 71 71 dq 1H J 9 20 | 69 68 m 5H | 42 41 t 2H J 63 | 40 40 d 1H J 128 | 40 39 d 1H J 128 | 38 38 s 2H | 36 35 t 2H J 56 | 20 19 tt 2H J 57 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CC=O)c1ncc(F)cn1 | ir: 19 14 6 5 7 6 4 6 6 3 1 3 8 4 2 5 8 6 3 4 7 4 3 4 5 4 10 12 6 8 6 6 5 5 3 17 75 80 100 84 14 7 6 7 7 6 5 11 5 1 6 10 6 3 6 9 3 1 4 8 4 1 5 6 6 3 6 5 6 23 8 13 7 2 4 5 6 7 5 5 2 1 4 4 1 2 4 4 1 24 11 7 3 3 8 8 1 2 6 6 8 11 31 52 30 13 14 11 6 11 25 21 8 5 5 3 2 7 10 5 10 22 22 14 5 6 11 6 8 24 30 57 18 9 9 3 2 5 5 3 4 6 29 31 6 7 6 2 67 52 7 14 17 6 5 1 3 6 13 2 2 5 3 1 2 5 3 0 2 5 3 0 2 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 5 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 1 2 4 3 2 2 5 5 3 5 7 4 3 4 6 6 6 6 7 6 5 11 23 21 10 5 7 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 97 97 td 1H J 17 82 | 85 85 d 2H J 141 | 35 34 m 1H | 30 29 dt 1H J 80 192 | 27 26 dt 1H J 80 190 | 14 14 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(SCc2c(C(F)(F)F)n[nH]c2Cl)=NO1 | ir: 6 8 8 4 4 9 5 2 1 2 4 2 5 6 3 1 1 5 4 1 1 2 5 3 1 3 3 1 1 3 3 1 2 3 2 1 1 3 2 1 3 8 3 4 3 3 2 1 3 8 39 19 3 4 2 1 2 4 2 1 2 4 4 4 3 3 2 1 2 3 1 1 3 19 5 2 2 3 2 1 2 3 1 1 3 3 1 1 3 3 2 3 4 3 1 2 2 32 28 10 9 59 5 3 4 3 7 8 5 5 1 2 3 2 0 2 4 3 4 5 6 4 12 9 4 6 4 4 8 10 6 3 4 2 2 3 3 22 25 3 3 2 5 2 3 1 2 2 2 2 2 0 100 30 1 4 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 3 2 2 4 2 5 9 4 2 1 2 6 4 7 18 7 2 2 2 3 2 1 2 3 3 1 2 3 2 1 2 3 2 11 4 3 4 2 2 2 1 1 3 3 18 8 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 3 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3; 1HNMR: 43 43 s 2H | 27 27 s 2H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nccnc1N1CCC(C2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1 | ir: 4 13 24 12 7 3 5 8 5 17 29 88 23 12 7 10 23 26 20 9 2 4 3 2 7 3 2 1 3 4 2 1 2 6 9 5 16 12 7 2 3 4 2 1 1 12 3 1 2 2 3 2 3 28 27 17 10 21 8 11 2 4 4 7 20 13 8 4 3 7 3 4 6 2 4 5 3 3 2 3 3 4 7 38 54 28 100 63 22 33 11 5 8 7 13 10 20 20 9 17 10 26 26 11 15 27 15 15 7 6 6 8 8 15 13 9 15 11 3 19 20 15 2 5 8 15 11 16 9 4 8 17 13 6 3 3 2 2 3 6 7 1 1 2 2 2 9 23 14 61 18 7 6 4 3 2 12 2 1 1 1 3 27 5 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 1 3 3 6 4 2 2 3 6 5 3 5 4 5 10 12 32 18 35 66 54 26 21 7 3 3 4 1 2 2 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 82 81 m 2H | 77 76 m 2H | 70 69 m 2H | 38 38 ddd 2H J 61 89 136 | 35 34 ddd 2H J 57 84 123 | 34 33 dddd 4H J 59 86 123 256 | 33 32 s 2H | 24 24 s 2H | 19 18 m 4H | 17 16 m 2H | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1oc2cccc(N3CCCC3)c2c1C | ir: 8 12 9 23 59 15 11 7 14 7 44 11 2 11 23 10 4 3 2 2 3 2 2 2 2 2 2 4 9 17 6 3 2 3 2 1 2 4 10 7 3 3 3 2 4 6 26 100 44 4 3 3 2 3 3 5 9 4 2 2 4 5 4 2 3 3 3 4 5 6 5 6 12 5 4 20 7 8 14 21 6 6 2 2 2 4 3 8 5 7 10 10 17 33 44 12 3 2 2 2 2 2 4 5 2 8 30 30 16 8 11 8 7 7 8 6 11 8 10 21 18 18 1 5 6 4 1 3 10 6 5 4 4 2 1 3 4 1 1 6 49 12 22 4 3 10 2 4 4 0 17 29 2 2 1 3 3 100 6 14 6 2 2 1 2 2 2 2 2 1 2 1 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 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 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 1 1 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 2 2 2 2 2 2 2 3 5 2 4 5 4 5 8 6 2 7 5 11 12 41 13 19 68 66 10 5 1 4 3 2 1 3 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 72 71 m 2H | 67 67 dd 1H J 22 60 | 44 43 q 2H J 64 | 36 36 td 4H J 19 36 | 26 26 s 2H | 20 20 p 4H J 21 | 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. |
Fc1ccc(Oc2ccc(F)c(COc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)c2)cc1 | ir: 2 1 1 1 1 2 1 4 5 5 2 1 4 2 2 2 3 2 1 1 1 0 1 0 1 1 1 0 1 1 2 0 2 3 2 2 3 3 3 3 2 1 1 1 1 0 0 0 1 0 1 2 3 9 33 78 18 6 4 16 3 2 2 5 4 6 29 36 29 23 14 11 2 2 2 1 1 0 1 1 0 1 0 2 3 4 1 4 2 4 3 2 2 7 4 3 1 4 2 1 1 3 1 1 4 3 2 1 1 1 1 7 2 1 2 2 3 2 1 1 2 2 3 3 4 2 2 2 1 1 1 1 1 0 1 9 1 1 1 1 1 2 14 7 2 1 18 32 10 10 4 19 9 10 8 2 2 2 1 5 12 6 2 0 0 1 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 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 3 9 9 14 29 100 47 5 5 3 4 2 1 1 1 3 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 tt 2H J 15 88 | 71 71 dd 1H J 86 101 | 71 70 m 2H | 70 69 m 3H | 69 68 ddt 1H J 9 20 31 | 62 61 t 1H J 22 | 52 52 dd 2H J 8 36 | 48 47 d 2H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C(=O)c1nc2ncccc2o1 | ir: 2 3 4 5 7 3 1 4 3 3 2 5 10 13 21 4 7 5 3 1 2 4 8 4 5 1 5 5 7 4 3 8 6 5 7 6 8 11 23 33 72 20 25 8 11 13 20 3 2 2 3 2 2 2 4 4 4 9 2 3 2 5 6 3 1 1 7 3 2 2 1 1 6 14 2 5 6 7 7 2 1 1 1 1 6 9 6 2 1 2 0 2 1 1 2 7 2 1 3 3 1 3 5 4 14 8 8 9 4 7 16 10 10 6 5 12 3 17 8 17 9 5 21 13 15 14 5 5 6 3 1 5 5 2 12 41 13 15 23 6 6 10 5 7 8 23 100 79 9 3 2 1 2 1 2 16 7 3 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 2 4 4 7 3 7 6 5 4 7 10 6 27 13 4 11 12 2 2 2 1 1 1 1 1 1 0 0 1 1 1 1 3 2 2 1 3 6 19 24 33 10 11 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 21 49 | 80 80 d 1H J 95 | 74 73 dd 1H J 22 77 | 73 73 dd 1H J 49 76 | 48 47 dtq 1H J 15 55 98 | 36 36 dd 4H J 44 56 | 36 35 m 4H | 30 28 m 2H | 26 25 m 1H | 20 19 dqd 1H J 55 72 127 | 19 18 m 1H | 18 17 dqd 1H J 54 73 128 | 17 16 m 1H | 16 16 m 1H | 15 13 m 8H | 12 11 ddt 2H J 62 86 126 | 10 10 td 3H J 15 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CC(=O)OC(C)(C)C)Cc1cccc(C(N)=NO)c1 | ir: 2 2 2 2 2 2 3 2 2 2 1 4 4 2 2 2 2 3 3 3 2 3 2 2 2 2 2 2 1 2 1 1 4 1 1 1 2 1 1 0 1 1 0 1 0 1 1 1 1 0 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 0 1 5 3 1 1 0 0 0 1 0 1 1 1 1 1 1 1 1 5 1 1 0 0 2 2 1 1 1 2 1 1 1 1 1 1 5 1 0 1 0 1 2 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 1 6 2 1 1 1 2 1 0 0 0 0 0 1 0 2 1 3 7 3 4 1 1 1 2 2 6 4 3 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 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 1 0 1 1 1 1 3 1 1 1 0 1 6 7 100 35 4 7 1 1 1 0 1 1 1 3 1 0 0 0 1 0 0 0 0 1 2 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 dt 1H J 20 68 | 74 74 tt 1H J 9 21 | 73 72 m 2H | 57 56 s 2H | 37 37 t 3H J 8 | 35 35 s 2H | 24 24 s 3H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](O)Cc1ccc(Cl)s1 | ir: 11 4 4 4 4 3 5 4 4 5 3 2 3 4 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 2 1 3 2 2 2 1 1 1 1 0 1 1 1 7 1 0 3 1 0 1 1 1 5 2 3 1 2 9 50 8 25 10 4 5 2 1 2 4 7 5 13 6 4 5 4 2 4 1 5 6 4 9 7 11 12 41 28 77 100 35 35 11 18 9 21 11 6 2 2 2 2 3 3 1 1 3 2 9 14 5 1 7 2 3 9 4 7 6 3 2 4 1 1 1 1 1 1 3 2 3 4 1 1 1 1 1 1 0 1 0 1 0 0 0 0 1 3 7 13 2 1 2 7 4 7 3 1 1 0 1 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 2 2 3 3 2 6 3 5 7 3 7 3 3 9 16 17 9 7 6 71 20 26 12 12 16 58 62 42 8 5 3 4 3 5 3 6 4 4 3 3 4 2 1 2 2 2 3 3 2 2 2 2 2 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 68 dt 1H J 9 65 | 68 68 d 1H J 64 | 41 40 hd 1H J 47 59 | 31 30 ddd 1H J 8 57 140 | 31 30 d 1H J 48 | 28 28 ddd 1H J 8 57 139 | 13 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[O-][n+]1ccc(-c2cc(F)ccc2C(F)(F)F)cc1 | ir: 2 4 7 2 0 5 37 17 4 5 7 4 6 4 7 3 1 4 5 5 2 7 7 4 2 23 47 100 61 14 7 7 4 9 10 9 38 68 11 3 3 4 3 2 3 5 5 3 2 4 3 3 3 11 22 10 4 5 3 1 3 5 2 1 5 17 22 37 28 12 4 16 20 12 2 2 3 5 3 2 3 4 2 2 4 9 42 29 5 4 2 2 5 4 5 5 6 6 6 35 40 16 1 2 6 20 2 2 7 4 9 11 8 5 1 3 7 7 15 14 8 3 1 9 36 37 4 4 4 3 1 3 4 2 2 3 4 2 2 6 12 17 11 7 10 14 8 20 23 27 45 17 10 7 6 7 5 2 3 7 19 11 4 36 9 4 2 3 2 1 2 4 3 1 3 5 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 2 2 3 3 2 3 3 4 6 7 7 4 10 24 64 99 82 78 18 8 4 4 8 4 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4; 1HNMR: 77 76 ddt 1H J 25 50 70 | 72 72 dd 1H J 21 122 | 72 71 ddd 1H J 22 72 101 | 43 42 m 2H | 36 35 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C(=O)Nc1ccc(C(=O)O)c(NC(=O)c2ccccc2OC)c1 | ir: 2 2 2 3 1 2 2 2 4 4 2 4 1 3 4 3 3 5 4 5 5 19 100 16 7 2 3 5 12 2 3 2 5 15 13 8 3 11 6 9 7 25 85 22 11 3 15 13 12 17 5 9 7 2 2 4 6 1 1 1 2 1 2 5 3 2 2 18 22 9 3 2 2 7 6 4 3 11 14 10 5 1 2 1 3 1 3 4 4 3 2 1 1 1 2 1 1 2 1 1 1 2 0 0 1 1 9 3 8 1 2 3 7 15 4 2 2 1 2 1 1 2 1 3 3 1 1 7 1 1 2 1 1 16 9 4 4 22 6 2 1 2 4 7 2 8 9 8 12 5 8 4 5 6 6 6 11 30 6 5 29 3 2 3 17 5 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 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 1 0 0 0 0 0 0 0 0 1 1 1 1 2 2 4 1 7 71 40 9 3 1 1 1 1 1 5 90 12 2 1 1 1 1 1 1 1 1 2 7 5 32 15 8 5 5 2 2 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: 98 98 s 1H | 80 80 d 1H J 80 | 77 76 dd 2H J 17 81 | 74 74 m 2H | 73 73 m 4H | 72 72 dd 2H J 13 82 | 38 38 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1Oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc2NC1=O | ir: 2 3 3 2 4 6 7 2 4 5 2 7 4 7 8 2 3 3 9 5 8 4 12 6 11 10 2 2 5 14 7 3 2 1 7 23 36 29 9 2 2 5 5 1 1 4 23 33 13 8 1 2 1 2 5 2 1 1 2 5 22 20 3 1 2 2 2 19 32 4 2 3 4 2 4 7 3 7 24 0 2 3 2 5 2 1 4 6 2 3 2 1 3 2 2 4 3 14 55 100 33 15 11 14 9 2 8 14 8 7 1 1 2 2 8 6 3 5 2 7 5 12 16 42 8 4 1 4 4 5 9 7 6 9 8 13 4 2 3 2 1 9 17 2 2 1 25 26 3 1 2 6 7 9 29 15 9 11 3 3 2 2 1 1 17 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 2 3 2 1 1 1 1 1 1 1 2 3 3 5 5 8 9 4 14 28 27 34 13 3 2 3 2 1 1 1 1 1 1 1 1 1 1 2 2 3 5 8 9 41 76 23 6 3 2 2 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 85 84 s 1H | 82 82 d 1H J 101 | 81 81 s 1H | 72 72 s 1H | 70 69 dq 1H J 21 102 | 53 52 q 1H J 51 | 36 36 s 2H | 16 15 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CCOc1ccc(S(=O)C(C(=O)NO)c2cccc(Cl)c2)cc1 | ir: 7 16 3 9 9 8 1 6 5 6 4 9 11 11 16 7 6 4 1 3 17 8 3 3 5 5 3 7 13 7 6 14 29 14 24 10 16 8 15 12 7 13 6 9 13 32 20 15 8 5 3 2 3 5 10 26 18 8 6 17 7 4 3 6 8 2 25 15 9 11 7 7 3 1 6 11 11 1 7 6 7 30 4 4 9 9 25 17 5 3 5 6 7 27 85 35 42 100 17 18 6 3 4 3 2 2 3 3 2 2 3 2 0 2 4 2 2 6 8 4 10 3 6 6 3 5 6 7 1 2 3 1 0 2 3 1 0 3 4 18 19 8 3 3 6 15 33 15 50 39 20 4 16 3 17 4 2 2 5 2 11 4 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 3 1 1 1 3 1 1 2 2 1 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 3 1 2 2 4 3 6 8 11 9 3 4 5 4 26 84 34 38 9 12 7 5 11 21 37 13 4 5 6 2 2 2 2 3 4 4 7 10 33 77 60 7 7 2 2 2 2 2 2 2 2 2 2 1 2 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 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 99 99 d 1H J 27 | 86 86 d 1H J 27 | 76 76 m 2H | 75 75 m 1H | 75 74 m 1H | 74 74 t 1H J 76 | 73 73 m 1H | 70 70 m 2H | 51 51 d 1H J 11 | 48 47 q 2H J 25 | 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. |
COc1cc2c(cc1O)C(C#N)(CCCOC1CCCCO1)C2 | ir: 3 2 3 4 7 10 7 10 13 36 20 7 6 2 1 2 3 2 1 2 2 2 2 2 5 1 1 1 2 1 1 2 2 2 5 3 2 1 1 2 3 2 1 2 1 1 1 2 1 2 1 2 2 2 2 2 2 3 2 2 2 0 2 12 8 7 4 4 13 4 4 3 5 3 3 12 19 9 2 7 8 2 2 2 7 18 27 13 4 5 3 2 1 1 2 2 1 2 3 2 5 7 3 1 1 2 2 2 2 3 3 4 5 3 5 3 1 3 7 4 1 3 3 4 2 2 2 1 1 1 1 1 1 1 2 1 2 2 2 7 5 2 1 1 1 1 1 1 5 1 1 1 1 5 2 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 8 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 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 2 1 1 2 2 11 6 6 6 12 4 1 2 2 2 7 5 53 100 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 0 1 1 1 0 1 1 1 0 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; 1HNMR: 67 67 s 1H | 67 67 s 1H | 66 65 d 1H J 9 | 46 45 t 1H J 34 | 39 38 s 3H | 37 36 m 2H | 36 34 m 2H | 33 32 dd 1H J 9 126 | 30 30 dd 1H J 8 125 | 24 23 dt 1H J 62 132 | 21 20 dt 1H J 62 132 | 18 15 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc2c(c1)CC(NC(=O)OC(C)(C)C)C2 | ir: 5 1 3 3 1 1 1 1 2 2 4 3 2 2 1 2 1 1 2 1 1 3 2 3 5 7 16 21 15 22 21 3 2 5 4 1 2 4 3 7 14 41 7 4 2 2 3 7 5 1 2 4 3 5 20 2 1 4 6 1 4 5 3 1 1 1 1 6 8 3 3 2 1 2 1 1 3 1 1 0 1 0 1 1 1 1 4 4 2 2 3 11 2 2 3 2 3 2 4 2 3 1 1 1 1 1 4 6 4 5 5 2 1 2 0 1 6 1 3 3 6 3 2 7 8 7 4 6 3 3 2 6 3 8 2 2 0 0 0 6 4 3 4 6 21 15 7 10 15 100 12 4 8 11 4 8 29 6 2 1 1 5 5 22 33 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 1 1 0 0 1 1 2 1 1 1 1 1 2 1 1 2 2 3 2 17 8 6 37 16 8 25 12 2 5 2 2 1 1 1 1 1 1 1 1 1 1 2 2 3 3 10 27 26 8 5 6 3 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; 1HNMR: 79 78 d 1H J 57 | 77 77 d 1H J 86 | 75 75 d 1H J 59 | 74 74 dd 1H J 22 84 | 74 73 dt 1H J 8 19 | 71 70 m 2H | 51 50 d 1H J 70 | 43 42 dp 1H J 51 70 | 38 38 s 3H | 32 31 tdd 2H J 8 51 147 | 29 28 m 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccccc1CNC(=O)OC(C)(C)C | ir: 27 13 9 6 9 3 12 3 3 5 9 4 3 3 1 5 2 2 7 3 0 2 6 4 5 6 7 5 8 7 27 30 19 20 21 17 28 29 12 15 31 10 24 25 4 2 3 3 2 1 3 2 2 1 1 2 2 4 1 2 2 1 2 4 4 3 1 1 1 1 2 1 4 1 7 4 1 1 1 1 0 1 2 1 0 1 1 2 3 38 12 3 1 3 2 3 1 6 4 8 1 8 6 2 2 1 1 1 1 2 3 2 5 2 2 2 1 3 6 13 17 19 12 5 5 13 3 6 3 5 5 7 2 2 1 4 4 39 4 5 12 90 55 49 97 39 73 9 27 33 7 2 2 1 2 3 1 2 2 1 1 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 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 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 2 1 2 2 2 1 1 6 12 3 1 3 2 8 6 26 30 9 22 39 27 9 3 2 2 2 1 1 1 1 1 1 2 1 1 1 1 0 2 7 3 8 40 48 100 16 5 3 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4H | 72 71 m 1H | 59 58 t 1H J 57 | 46 45 dd 2H J 7 57 | 37 36 s 3H | 36 36 d 2H J 9 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)COc1cc(Cl)ncc1Cl | ir: 3 3 6 4 4 2 5 4 4 4 12 2 1 2 2 2 4 8 8 2 2 3 2 2 1 2 2 1 1 2 2 2 3 16 38 11 5 1 2 3 5 6 3 2 2 1 1 2 1 1 1 2 2 2 2 3 7 43 8 0 2 3 1 1 9 15 11 3 11 20 10 2 1 1 1 1 1 1 1 2 2 5 3 2 2 2 1 2 4 11 7 2 4 3 2 2 1 3 2 2 5 15 17 6 7 9 10 2 2 2 2 2 2 1 2 2 4 3 3 2 4 4 2 2 2 2 5 8 4 2 1 18 55 3 2 2 1 2 2 1 1 3 26 19 2 1 2 2 2 1 2 5 2 1 1 2 2 3 100 36 9 5 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 4 5 7 15 86 14 2 2 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: 82 81 s 1H | 67 67 s 1H | 48 48 d 1H J 130 | 48 47 d 1H J 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN[C@@H](C)CN1Cc1ccccc1 | ir: 2 1 2 5 10 2 1 2 4 2 2 2 2 3 2 2 2 1 1 1 2 1 1 3 2 1 1 3 3 4 14 29 1 2 5 7 6 1 5 48 10 9 13 11 1 3 4 0 2 5 8 5 22 25 31 7 3 7 2 0 7 18 28 31 5 2 3 7 13 7 3 6 4 3 5 11 30 6 20 30 3 2 2 3 8 11 8 12 6 17 7 2 3 2 3 7 12 4 1 4 6 9 5 3 5 8 14 29 100 23 5 3 2 5 2 2 3 15 4 8 4 5 4 13 5 4 4 10 22 21 8 7 6 4 11 16 17 5 3 3 2 3 6 16 10 4 4 3 1 1 1 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 2 2 2 3 3 6 9 21 13 13 33 48 2 3 3 3 3 1 2 2 2 1 1 2 2 2 2 5 8 50 58 12 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 2H | 73 73 s 3H | 37 37 d 1H J 123 | 35 34 d 1H J 123 | 30 29 m 2H | 28 27 m 2H | 27 27 dt 1H J 46 115 | 25 25 dd 1H J 42 114 | 20 19 dt 1H J 44 68 | 12 11 d 3H J 69 | 11 11 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)nn(Cc2ccccc2)c1=O | ir: 2 2 2 3 4 3 2 3 3 3 1 2 2 1 5 5 2 2 1 4 3 3 3 1 2 7 5 6 3 11 1 2 12 9 1 2 4 1 4 5 33 9 3 3 4 3 2 1 5 5 2 11 6 9 28 45 23 0 12 3 2 5 4 8 2 3 1 1 6 5 1 1 3 4 2 4 1 2 4 6 0 1 0 0 0 0 1 4 4 8 1 1 2 1 1 1 2 2 2 1 2 5 1 1 0 0 3 1 1 1 1 1 1 5 1 2 2 3 3 4 2 2 3 4 4 7 12 6 7 6 7 4 2 1 4 14 0 1 1 1 9 3 4 19 46 5 4 1 38 38 11 10 20 5 1 2 1 0 0 19 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 3 1 1 1 0 1 3 3 2 25 6 21 100 20 16 5 2 1 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 m 2H | 77 76 m 2H | 74 74 ddq 2H J 8 14 69 | 73 72 m 3H | 70 70 m 4H | 53 53 d 2H J 9 | 43 42 q 2H J 71 | 38 38 s 6H | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nnc(N(C(=O)CCl)c2c(C)cccc2C)n1C | ir: 6 6 7 9 8 6 4 5 8 7 4 15 8 14 9 5 11 27 7 8 8 10 3 5 6 4 7 7 13 6 5 26 11 3 9 6 6 5 4 6 14 3 4 9 9 37 19 19 8 7 10 6 5 3 4 6 4 3 7 9 5 3 5 5 5 4 4 5 6 10 9 6 5 4 5 7 6 7 9 6 5 7 6 5 4 3 5 5 3 4 6 5 6 28 7 5 3 4 6 6 4 4 6 6 6 5 7 9 8 7 6 7 3 6 9 12 12 18 10 18 6 6 5 4 4 9 15 21 64 10 9 6 4 5 7 3 4 9 16 6 63 6 6 3 4 17 50 22 11 7 47 100 6 5 4 4 4 7 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 4 3 4 5 3 3 4 5 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 4 4 5 4 3 5 4 3 4 5 5 4 4 6 6 6 6 7 6 5 7 5 8 8 8 7 9 11 11 15 65 20 9 36 50 0 5 7 5 2 6 6 4 3 5 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 72 71 m 3H | 44 44 s 2H | 38 37 s 3H | 27 27 s 3H | 23 23 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCNC(=O)C1S(=O)(=O)c1ccccc1 | ir: 3 4 4 5 4 3 7 10 8 13 34 43 48 10 9 22 27 23 5 8 5 4 9 6 5 4 14 7 66 47 70 12 9 7 3 11 6 9 7 10 42 10 4 3 4 7 3 3 3 0 9 4 2 1 3 4 2 1 6 5 6 2 8 4 2 1 19 8 10 7 2 3 1 2 6 14 5 3 17 6 1 1 3 5 85 10 2 2 4 27 12 5 1 1 2 2 1 5 19 9 3 3 5 3 0 1 2 2 0 2 4 3 4 12 8 18 23 12 9 15 9 16 9 6 12 19 17 14 5 36 10 8 5 4 15 13 3 3 3 1 1 4 22 15 7 5 3 6 3 8 100 14 5 30 61 8 3 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 0 1 2 2 1 2 3 4 1 4 2 4 5 2 7 7 5 6 6 20 11 11 69 25 8 2 3 2 1 2 2 2 1 1 2 1 1 1 4 2 1 1 2 3 9 33 42 19 29 20 5 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 80 79 m 2H | 77 76 m 1H | 76 75 m 2H | 67 67 t 1H J 35 | 62 62 s 1H | 39 38 ddd 1H J 33 53 121 | 38 37 ddd 1H J 33 54 121 | 35 34 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCN1CCCCCC1=O | ir: 0 7 14 6 1 11 14 7 2 7 11 4 2 10 15 9 4 17 15 15 4 8 9 3 2 8 9 2 2 9 9 7 20 29 19 8 11 13 11 6 7 30 25 18 16 18 14 3 5 12 8 1 5 15 7 1 8 16 7 1 8 12 5 0 7 13 5 0 7 10 4 1 9 10 4 1 7 9 3 1 8 9 3 2 9 18 9 8 8 8 2 3 11 9 3 6 10 8 1 4 13 10 2 6 12 7 3 8 17 19 7 18 16 14 7 13 21 13 9 10 15 8 9 13 15 9 6 14 16 8 6 16 13 8 4 9 12 5 6 11 11 3 3 11 10 7 7 39 76 100 8 8 7 4 4 8 6 2 4 9 6 1 4 9 6 1 5 10 5 1 5 10 5 0 5 9 5 1 6 9 4 1 6 9 4 1 6 8 4 2 7 8 3 2 7 8 3 2 7 7 3 3 8 7 2 3 8 7 2 4 8 6 2 4 9 6 1 4 9 6 1 4 9 5 1 5 9 5 1 5 9 5 1 5 9 4 1 6 9 4 2 6 8 4 2 6 8 4 2 7 8 3 3 7 7 3 3 7 7 3 3 8 7 3 4 8 7 3 4 9 7 4 5 10 11 6 9 15 8 4 6 13 13 14 18 26 8 1 6 9 5 1 6 9 4 2 6 8 4 2 6 8 4 2 6 8 4 3 7 7 3 3 7 7 3 3 7 7 3 3 7 6 3 4 8 6 2 4 8 6 2 4 8 6 2 5 8 5 2 5 9 5 1 5 9 5 2 5 8 5 2 6 8 4 2 6 8 4 2 6 8 4 3 6 7 4 3 7 7 3 3 7 7 3 4 7 6 3 4 7 6 3 4 8 6 2 4 8 6 2 5 8 5 2 5 8 5 2 5 8; 1HNMR: 33 32 dt 4H J 65 179 | 25 24 m 2H | 17 15 m 8H | 14 13 h 2H J 73 | 10 9 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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