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O=C(O)C1=CCCN(C2CCC3(Cc4cc(F)ccc4Cc4ccccc43)C2)C1 | ir: 1 2 1 1 2 2 1 1 4 3 6 8 6 4 2 2 2 4 2 3 5 16 54 37 7 4 3 1 2 1 1 1 1 1 1 1 2 1 1 1 1 7 10 8 3 0 1 1 1 1 1 2 1 1 2 6 6 1 2 3 1 1 9 3 1 2 3 3 5 3 1 1 3 2 1 1 4 16 100 7 2 3 8 6 6 4 2 4 3 6 6 4 7 5 5 1 1 1 2 2 1 2 2 2 2 1 1 1 1 4 4 2 1 2 2 2 2 4 13 6 1 2 2 3 3 3 4 2 1 2 2 3 1 1 2 2 3 6 4 2 2 2 1 7 2 1 1 4 22 6 5 3 2 6 1 1 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 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 2 1 1 2 2 3 6 7 4 17 44 10 6 2 2 1 1 1 1 2 19 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 3H | 72 71 dqt 1H J 16 26 36 | 70 70 ddt 1H J 8 46 80 | 70 69 m 2H | 68 68 m 1H | 40 39 qt 2H J 9 104 | 36 35 dq 1H J 10 128 | 35 35 dq 1H J 10 128 | 33 32 tt 1H J 49 60 | 29 28 m 2H | 28 27 m 1H | 27 26 dd 1H J 9 145 | 22 21 m 4H | 21 20 m 1H | 20 19 m 1H | 19 19 m 1H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccccc1Nc1ccnn1C1CCCC1 | ir: 2 2 2 3 3 2 1 6 6 4 4 5 3 3 2 7 9 5 3 4 2 6 21 13 15 13 11 14 28 38 9 8 9 6 5 3 3 7 12 9 6 2 7 6 17 4 2 3 3 4 2 2 11 13 1 4 1 1 2 2 2 2 2 2 2 2 2 2 2 1 3 2 3 2 4 8 18 15 3 14 11 8 6 4 5 8 2 3 3 1 2 2 1 2 3 2 2 3 3 1 2 2 2 1 2 2 3 3 13 8 8 9 8 12 9 3 2 2 3 2 3 2 10 9 10 5 4 3 3 4 5 14 5 5 4 3 2 9 7 4 2 2 1 2 3 2 2 14 19 16 5 3 6 8 2 2 1 0 2 7 15 3 17 18 1 4 1 0 1 2 1 0 1 2 1 0 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 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 2 1 1 1 2 1 1 2 3 1 2 3 2 2 3 7 7 4 5 9 12 12 8 5 2 0 3 7 11 89 100 16 3 1 2 2 2 2 2 2 3 3 4 19 38 12 9 6 4 3 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; 1HNMR: 91 91 s 1H | 80 79 dd 1H J 16 80 | 77 76 td 1H J 16 79 | 75 75 d 1H J 31 | 72 72 dd 1H J 14 79 | 68 67 td 1H J 14 80 | 62 62 d 1H J 33 | 46 46 p 1H J 25 | 21 20 m 2H | 19 17 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCc2c(c3cc(Cl)ccc3n2CC(C)(O)c2ccncc2)C1 | ir: 2 2 1 3 4 3 1 1 0 1 2 1 1 1 1 1 6 2 2 1 1 3 2 3 0 0 0 0 0 1 1 1 0 3 2 0 1 2 1 0 1 2 1 0 2 1 0 0 0 0 1 0 1 1 4 6 0 1 0 1 0 1 1 4 3 1 8 3 1 1 2 4 2 5 5 5 1 1 1 3 10 6 4 2 2 1 5 8 1 0 1 1 2 3 2 2 3 4 2 1 1 2 3 2 1 1 1 2 1 1 2 12 2 7 2 1 1 1 2 1 2 3 0 1 2 2 1 1 1 0 1 2 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 2 3 1 0 2 0 0 1 0 0 0 0 1 5 3 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 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 1 1 1 1 1 1 1 2 5 2 9 7 3 4 2 1 4 5 2 100 15 4 2 2 2 1 1 0 0 0 1 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; 1HNMR: 87 86 m 2H | 75 74 m 2H | 73 72 dd 1H J 26 82 | 71 71 d 1H J 24 | 71 70 d 1H J 82 | 45 44 d 1H J 148 | 42 41 d 1H J 148 | 39 38 m 2H | 36 36 s 1H | 31 30 m 2H | 28 27 dd 2H J 43 52 | 24 24 s 3H | 16 16 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC(Sc1ccccc1)c1ccc(Cl)cc1 | ir: 0 1 3 1 1 3 3 2 6 7 5 13 13 21 20 20 13 7 9 5 29 66 32 13 11 10 5 4 2 4 3 3 2 1 1 1 1 2 3 10 18 6 4 5 4 3 1 1 2 1 3 4 8 17 17 7 2 4 5 2 1 1 1 1 1 1 1 3 8 8 2 1 3 4 5 6 9 24 77 47 11 4 6 6 12 4 9 6 2 2 2 5 10 4 5 2 4 2 2 3 4 4 2 4 6 6 2 1 1 1 1 2 2 1 2 2 2 5 3 5 6 4 5 4 5 3 3 2 2 3 4 3 2 4 6 9 1 1 1 3 4 11 29 17 24 20 31 11 6 3 3 1 4 3 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 3 2 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 1 1 1 1 1 1 1 2 1 2 2 2 2 1 3 4 4 3 11 8 30 48 18 18 6 2 3 4 4 5 100 54 71 12 3 2 2 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 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; 1HNMR: 74 73 m 9H | 44 44 m 1H | 32 31 dd 1H J 73 161 | 29 28 dd 1H J 72 160 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(O)c2cc(Br)cnc2n(OCc2ccccc2)c1=O | ir: 1 1 1 1 1 1 1 1 4 2 2 3 1 1 1 1 2 2 3 3 5 7 6 2 1 3 3 11 4 4 4 6 3 2 4 1 2 14 6 9 8 3 2 2 1 1 1 4 8 21 4 3 1 2 1 1 1 1 1 1 1 1 1 1 3 2 3 3 4 8 1 1 1 1 1 1 2 1 2 1 6 1 2 1 3 4 2 1 2 11 1 2 3 5 3 2 1 2 5 12 29 8 2 1 1 1 2 6 2 1 0 1 1 1 0 1 1 1 1 1 2 5 6 3 1 1 0 1 1 1 0 1 1 1 3 14 1 1 1 1 1 1 3 7 1 1 1 3 1 0 44 1 1 2 3 2 1 2 100 3 2 1 5 3 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 7 23 10 5 2 4 7 30 1 3 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 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: 87 87 d 1H J 16 | 86 86 d 1H J 16 | 74 73 m 4H | 73 73 dd 2H J 18 24 | 51 50 t 2H J 9 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(C(=O)N2CCC(C)(O)CC2)c2cc(C3CCC(C)(C)CC3)sc2n1 | ir: 8 7 5 8 5 11 12 4 5 4 5 4 4 5 3 6 5 4 6 1 3 4 6 7 3 4 3 3 5 4 5 3 4 6 3 3 4 8 10 9 8 9 16 33 26 10 35 69 14 8 7 2 4 4 6 3 4 11 8 4 4 6 8 6 8 12 14 8 7 4 3 8 30 41 27 18 26 27 27 5 9 7 4 2 9 6 6 8 10 9 14 21 8 32 12 7 8 6 6 9 7 6 3 3 5 4 3 16 9 19 8 7 4 9 20 14 15 14 7 11 15 9 8 10 14 29 18 12 12 11 16 19 14 5 5 14 32 15 10 11 31 49 38 36 38 22 77 100 12 4 5 10 17 3 1 3 3 1 4 5 2 0 1 3 2 0 1 3 2 0 2 3 2 1 2 3 2 0 2 3 1 1 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 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 3 3 7 8 6 5 7 7 15 12 6 10 6 12 13 15 38 25 15 9 10 13 6 7 10 11 16 25 17 8 6 3 3 3 2 2 3 3 2 2 5 5 2 2 4 3 1 1 3 2 1 2 3 3 2 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 73 72 d 1H J 8 | 39 38 ddd 2H J 40 67 124 | 37 36 ddd 2H J 40 67 124 | 29 29 s 1H | 28 28 pd 1H J 7 51 | 26 25 s 2H | 21 19 m 5H | 19 18 ddd 2H J 39 67 132 | 17 16 dddd 2H J 51 60 86 130 | 16 14 m 4H | 12 12 s 2H | 9 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CNS(=O)(=O)C(C)C)c1ccc(C#CCCCO)cc1 | ir: 1 2 1 3 1 2 2 3 2 4 3 1 1 1 2 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 2 2 2 1 0 0 1 1 1 1 2 1 3 3 4 9 5 6 1 1 1 1 5 15 4 8 5 3 2 4 1 1 5 13 4 2 1 1 6 28 9 9 3 6 3 2 2 3 2 1 1 1 1 1 2 4 2 88 8 10 6 8 2 3 2 1 3 2 6 2 2 2 4 8 25 4 48 14 23 13 1 2 0 2 1 1 0 2 2 1 2 2 1 2 1 2 5 1 1 2 2 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 2 6 9 1 0 0 2 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 3 2 2 1 5 4 3 10 8 2 2 1 1 1 1 2 6 1 0 0 1 0 0 1 1 0 0 2 7 16 100 3 6 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: 74 73 m 2H | 72 72 m 2H | 54 54 t 1H J 70 | 37 36 td 2H J 48 55 | 33 33 ddd 1H J 55 70 137 | 31 30 m 2H | 30 29 qt 1H J 55 64 | 28 28 t 1H J 48 | 25 25 t 2H J 61 | 18 18 m 2H | 13 12 d 3H J 66 | 12 11 d 6H J 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncnn2c(CN3CCOCC3)c(Cl)c(Br)c12 | ir: 13 4 8 6 14 16 3 16 19 4 8 10 16 8 22 34 11 5 7 24 45 9 14 40 13 8 9 6 3 7 12 31 24 5 13 13 8 3 8 8 7 6 6 7 4 2 4 4 3 4 5 14 3 5 5 6 3 6 5 6 9 8 3 5 3 4 2 3 3 4 20 15 40 8 3 3 7 4 3 26 8 4 3 5 2 3 12 5 2 1 8 16 4 3 6 4 3 3 24 38 5 4 3 2 1 1 2 2 1 2 2 2 2 2 5 5 33 5 6 21 3 4 6 3 4 2 3 2 2 2 2 4 3 31 7 2 4 3 4 6 4 4 7 22 8 3 4 5 6 3 31 97 13 5 100 89 24 47 8 1 4 3 2 1 1 4 1 0 1 3 2 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 1 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 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 3 3 1 2 2 1 1 2 4 11 4 4 2 1 2 2 2 1 0 1 2 1 1 1 3 1 1 2 3 3 7 27 3 2 1 3 4 2 1 4 5 1 5 60 5 5 4 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 84 84 s 1H | 72 72 s 2H | 39 39 s 2H | 36 36 m 4H | 26 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1ccc2cc[nH]c2c1)C(F)(F)F | ir: 16 7 1 9 22 7 7 9 42 51 6 7 8 5 3 6 18 4 3 8 8 5 81 12 76 6 4 6 7 5 20 9 10 17 4 7 7 3 5 9 6 3 4 7 6 2 4 8 6 2 5 8 6 4 9 32 5 1 11 9 5 3 8 11 40 28 9 9 6 4 6 6 4 3 5 6 5 5 4 29 3 6 14 10 100 6 8 9 12 11 14 7 3 7 7 8 5 11 26 28 6 6 16 12 3 5 9 6 1 4 8 5 0 10 8 4 1 5 8 5 2 7 49 16 3 6 8 4 2 6 7 4 2 6 7 3 7 8 7 3 4 32 9 5 4 8 7 5 4 6 6 5 6 7 16 16 6 8 6 2 4 8 5 3 4 8 5 2 5 8 5 2 5 8 5 2 5 8 4 2 5 7 4 2 5 7 4 3 6 7 4 3 6 7 3 3 6 6 3 3 6 6 3 3 6 6 3 4 7 6 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 5 8 5 2 5 7 4 2 5 7 4 2 5 7 4 3 5 7 4 3 6 6 4 3 6 6 3 3 6 6 3 3 6 6 3 4 6 6 3 4 6 5 3 4 7 5 3 4 7 5 3 4 7 5 3 5 7 6 19 17 24 17 37 14 13 7 2 6 8 4 3 6 7 4 3 6 7 4 3 6 7 4 3 7 8 24 18 25 8 4 4 6 6 4 4 6 6 3 4 7 5 3 4 7 5 3 4 7 5 2 5 7 5 2 5 7 5 2 5 7 4 3 5 7 4 3 5 7 4 3 5 6 4 3 5 6 4 3 6 6 4 3 6 6 3 4 6 6 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 7 5 3 5 7 5 3; 1HNMR: 91 91 d 1H J 66 | 83 83 m 1H | 81 80 d 1H J 23 | 80 80 dd 1H J 22 78 | 72 72 dd 1H J 31 66 | 65 65 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1ccc2c(c1)c1nn(C3CCCCO3)c(C)c1c(=O)n2CCCNC(=O)OC(C)(C)C | ir: 3 11 3 14 5 5 8 4 6 8 10 6 3 7 4 2 5 5 5 2 1 2 5 2 13 100 10 49 32 6 6 5 4 4 1 5 5 4 3 5 4 0 2 4 4 5 4 3 4 14 36 14 3 4 5 24 24 10 10 5 6 1 3 3 4 2 2 5 9 5 9 11 3 1 2 6 9 10 11 4 2 1 3 3 1 2 2 5 5 6 4 2 3 2 11 5 3 3 7 7 2 2 3 4 5 3 7 8 14 11 63 39 21 20 16 7 6 9 13 11 19 16 23 11 5 7 10 13 6 4 15 10 2 3 3 10 2 4 5 1 6 7 24 28 13 93 15 10 8 65 23 5 4 4 27 53 30 2 18 2 2 2 2 0 8 1 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 2 3 7 4 5 4 8 4 4 4 6 5 8 9 13 35 4 14 51 10 6 4 4 2 1 2 2 3 4 2 4 2 2 1 2 1 1 1 2 2 2 19 20 10 20 8 4 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 77 d 1H J 86 | 77 76 dt 1H J 9 23 | 72 72 ddt 1H J 9 24 86 | 59 59 t 1H J 23 | 53 52 t 1H J 53 | 43 42 t 2H J 59 | 39 38 ddd 1H J 33 49 104 | 38 37 ddd 1H J 32 49 104 | 33 32 q 2H J 57 | 26 26 m 2H | 26 26 s 4H | 24 23 dddd 1H J 22 54 79 145 | 21 19 m 5H | 18 17 m 1H | 17 15 m 4H | 14 14 s 7H | 10 9 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CN(C)[C@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)sc1C | ir: 9 5 8 14 11 11 2 4 6 5 4 5 6 9 4 5 7 4 1 2 2 1 1 3 4 1 2 2 3 1 2 4 3 0 0 6 17 52 100 18 12 10 4 0 2 6 5 1 4 3 2 2 2 4 2 2 3 6 4 3 5 29 35 10 3 6 3 4 7 6 4 3 8 25 8 7 8 6 4 6 4 15 47 10 7 11 10 6 3 13 40 23 10 16 19 10 4 8 10 6 4 6 6 4 3 5 5 6 6 7 7 5 6 4 4 4 11 5 5 6 5 5 6 8 6 9 4 5 3 4 4 3 5 11 13 5 2 67 23 8 10 6 4 4 8 4 4 4 11 7 20 2 2 4 27 59 8 19 6 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 2 3 3 4 3 2 5 4 3 5 12 5 9 8 22 2 7 3 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 1 1 1; 1HNMR: 84 84 dd 1H J 21 47 | 79 79 dd 1H J 21 81 | 70 70 dd 1H J 48 82 | 66 65 m 1H | 50 49 hept 1H J 58 | 40 39 m 1H | 39 38 dd 1H J 8 123 | 38 37 m 3H | 36 35 dddd 1H J 18 51 70 136 | 32 31 dtp 1H J 17 34 68 | 23 23 d 3H J 15 | 23 22 d 7H J 170 | 20 19 m 1H | 14 13 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)c2ccccc2)cc1OC1CCCC1 | ir: 3 3 1 3 5 2 1 2 3 2 3 3 3 2 2 2 4 3 4 4 4 2 2 4 4 3 2 12 5 9 6 7 10 13 19 91 81 38 22 12 13 20 12 23 7 5 3 3 3 3 3 7 4 0 13 22 4 6 4 2 4 5 6 10 6 5 5 2 19 7 11 3 5 6 4 9 8 6 8 4 3 2 2 2 3 3 2 3 3 5 4 4 3 3 3 4 3 2 1 2 3 2 2 2 3 3 1 6 7 8 7 6 4 5 7 10 13 9 4 14 4 9 13 7 8 24 7 4 13 5 3 4 3 3 11 9 6 3 3 11 13 89 52 14 13 16 16 4 3 11 17 4 4 3 5 4 2 2 2 2 4 2 2 3 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 3 4 6 6 4 6 5 4 2 4 13 16 11 34 100 66 18 15 5 7 4 2 2 3 4 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 78 78 m 2H | 76 75 ddt 1H J 17 66 85 | 75 75 m 3H | 73 73 d 1H J 20 | 71 71 d 1H J 86 | 48 47 p 1H J 37 | 39 38 s 3H | 20 19 dddd 1H J 14 25 51 101 | 19 19 m 2H | 19 18 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCCCC(=O)O)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl | ir: 2 8 4 4 4 7 31 7 4 5 20 27 18 13 3 9 7 13 30 19 39 37 100 28 17 6 4 3 2 1 2 3 4 3 22 3 4 7 3 1 5 2 1 3 2 0 2 5 3 1 1 2 1 1 1 0 0 0 1 2 2 10 12 7 7 55 28 25 4 3 2 3 2 1 4 5 8 11 19 20 10 9 48 5 16 34 11 6 13 7 16 22 22 19 9 4 4 3 3 3 9 6 3 3 2 2 2 4 13 6 3 2 1 1 2 2 3 3 3 11 11 3 4 1 3 2 2 1 1 1 3 1 1 1 2 1 1 3 4 2 7 10 10 53 15 16 6 2 2 1 1 0 1 13 0 0 0 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 2 2 4 4 2 1 1 1 1 2 1 2 2 6 5 12 13 2 1 6 3 2 0 4 8 41 68 4 5 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 s 2H | 31 31 t 2H J 65 | 29 28 s 2H | 24 23 t 2H J 88 | 17 15 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1Cl | ir: 7 2 3 5 6 4 2 5 8 3 2 6 8 9 5 13 10 9 16 8 14 27 16 24 11 9 7 15 7 5 6 5 7 6 8 7 9 4 12 10 8 14 27 37 16 20 14 8 8 7 9 10 7 7 23 18 13 10 6 7 3 3 5 6 6 1 7 9 10 8 4 6 5 3 5 5 3 6 20 17 7 7 11 5 3 5 5 8 10 7 9 13 28 6 6 10 8 5 22 9 3 4 6 4 4 4 3 5 6 15 15 15 7 5 26 23 7 4 3 4 5 6 13 20 8 9 7 8 17 7 3 4 8 3 3 4 2 2 4 6 50 17 5 20 41 62 36 17 25 13 10 29 21 5 11 15 17 44 22 22 6 8 3 2 17 10 3 2 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 3 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 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 3 2 2 2 5 4 3 2 3 3 4 3 8 9 15 29 39 20 4 6 3 3 2 3 3 2 1 2 4 2 5 4 4 5 14 31 8 7 12 36 48 65 29 17 14 17 16 100 25 9 4 3 3 2 2 2 2 1 2 3 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 1 1 1 2 1 1 1 2 1 1; 1HNMR: 82 81 t 1H J 64 | 81 80 dq 1H J 13 25 | 77 77 ddq 1H J 13 25 71 | 72 71 d 1H J 86 | 70 70 ddt 1H J 9 20 86 | 70 69 d 1H J 73 | 69 68 s 2H | 67 67 dt 1H J 9 20 | 62 62 d 1H J 86 | 43 42 dtdd 1H J 17 33 43 68 | 41 40 m 2H | 36 35 m 2H | 30 30 s 5H | 29 28 ddt 1H J 5 15 118 | 28 27 ddd 1H J 49 67 126 | 27 26 m 1H | 24 23 dddd 1H J 18 49 68 136 | 22 21 dddd 1H J 25 49 68 124 | 18 17 ddt 1H J 44 66 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(/C=C(\C#N)c2ccc(OC(C)=O)c(F)c2)cc1OC | ir: 2 1 0 1 3 2 1 1 1 1 2 2 3 1 3 3 3 4 7 4 10 9 9 16 12 22 10 2 2 4 3 2 1 2 2 2 2 3 4 2 4 3 5 16 10 1 2 2 2 1 1 2 2 4 21 51 11 6 3 3 4 5 9 15 8 7 10 33 50 43 10 1 3 8 6 3 2 1 0 1 1 1 0 0 1 1 0 1 1 2 1 8 12 8 2 0 4 6 1 1 1 1 4 3 3 7 3 1 1 1 1 1 1 6 2 3 3 5 4 4 4 2 2 5 31 8 1 5 4 2 3 1 1 1 1 1 1 0 0 2 4 15 48 5 20 52 6 5 9 7 21 6 4 23 4 3 8 1 0 1 0 1 3 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 23 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 1 1 2 1 1 1 1 2 1 1 2 1 1 1 3 3 12 10 14 100 32 11 6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 1H | 75 75 m 2H | 75 74 dd 1H J 22 85 | 73 72 dd 1H J 47 85 | 72 71 d 1H J 89 | 70 70 d 1H J 20 | 39 38 d 6H J 77 | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2c(Br)cccc2CN1CCc1nc2ccccn2n1 | ir: 26 8 5 6 6 2 0 3 6 3 0 3 10 8 2 8 7 2 1 4 5 2 1 4 5 2 1 6 5 1 2 4 4 1 1 5 5 1 4 8 24 33 15 21 29 45 60 22 5 2 3 4 3 1 3 5 4 16 6 7 5 1 3 6 2 1 3 5 2 2 3 4 2 2 9 7 3 3 13 9 5 7 12 18 4 10 15 9 5 4 6 6 2 3 8 7 5 5 4 4 2 3 7 5 2 3 6 6 5 13 26 14 7 16 6 5 5 5 8 11 34 13 15 13 14 18 10 3 1 5 4 3 1 7 18 4 3 6 5 15 9 8 12 27 4 4 6 3 8 34 44 12 3 5 4 1 2 4 3 2 3 15 8 0 4 8 3 0 2 6 3 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 6 6 3 10 15 6 3 5 7 5 5 10 32 38 37 76 100 29 21 17 7 5 21 15 4 3 2 3 3 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 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 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 2 1 2 3 2 1; 1HNMR: 91 90 m 1H | 77 76 m 3H | 73 72 m 3H | 44 43 d 1H J 8 | 39 39 t 2H J 53 | 30 29 t 2H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1NC(=O)O[C@H]1c1ccccc1 | ir: 0 4 6 7 1 5 7 8 18 17 13 10 20 46 42 10 15 9 10 6 10 13 11 3 4 5 5 3 2 6 13 15 4 5 5 2 2 7 5 1 20 25 8 5 3 5 4 2 4 6 4 1 3 5 3 0 3 8 9 2 4 5 4 1 4 5 2 3 9 19 6 3 12 6 2 4 7 8 3 4 4 5 2 2 4 4 2 2 17 8 2 2 4 4 1 3 5 9 9 3 6 8 3 5 6 4 2 3 5 13 6 7 9 6 4 5 63 18 3 6 8 5 8 8 8 11 12 8 6 2 3 9 13 11 8 14 12 2 1 4 4 4 17 10 9 2 3 6 5 1 2 6 9 17 54 100 33 5 4 5 3 1 3 5 3 1 2 5 3 0 3 5 2 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 0 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 4 2 2 5 4 2 3 6 4 4 6 9 6 5 13 10 13 31 37 8 5 2 3 5 3 2 4 5 3 2 4 5 3 2 3 5 3 3 10 16 16 22 41 30 7 6 5 5 3 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4; 1HNMR: 74 73 m 5H | 57 57 d 1H J 68 | 56 56 dd 1H J 7 42 | 40 40 m 1H | 13 13 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4nccn4cc3-c3ccccc3)cc2)CCC1 | ir: 2 3 5 2 1 1 1 1 2 3 2 2 7 33 5 3 5 3 2 2 3 5 1 2 5 9 19 3 55 23 10 17 13 33 22 5 28 7 5 4 2 9 7 6 9 32 9 2 2 1 1 1 4 2 4 9 21 10 2 3 7 4 5 11 7 13 4 0 6 4 1 1 1 4 1 1 3 1 3 3 1 2 0 1 1 1 1 1 1 2 6 2 2 4 4 3 5 2 4 6 6 7 3 1 1 2 12 3 2 1 2 4 6 2 3 8 5 14 4 11 7 2 2 3 4 6 3 5 2 5 6 30 11 3 8 12 4 8 5 2 13 10 19 8 66 90 18 59 17 53 13 11 8 3 1 2 1 4 1 1 1 0 3 1 3 1 1 1 1 0 1 1 1 0 1 1 1 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 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 0 0 0 1 1 1 1 2 1 2 1 1 1 1 1 3 6 3 3 1 2 5 9 11 30 100 66 27 21 30 37 9 2 0 2 2 1 0 2 3 1 0 1 1 1 1 3 3 3 14 48 5 3 2 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 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: 88 88 s 1H | 79 78 m 2H | 78 77 d 1H J 31 | 77 76 m 3H | 76 75 m 2H | 74 74 m 3H | 63 63 s 1H | 24 23 dt 2H J 75 132 | 21 21 dt 2H J 75 132 | 18 17 pd 2H J 18 74 | 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)c1ccc(C(F)(F)C(F)(F)F)c(SC)c1C | ir: 6 20 27 39 7 26 39 33 8 15 20 6 2 8 12 11 2 8 11 24 3 10 15 4 24 17 8 4 3 8 7 2 4 35 12 5 4 8 6 3 5 8 6 1 4 9 7 11 12 17 6 0 7 20 63 52 13 10 8 8 11 14 6 0 9 49 44 11 8 9 7 4 6 8 7 8 13 16 11 7 7 8 7 4 18 48 30 6 9 7 89 69 11 10 11 4 10 14 13 23 53 18 1 4 10 5 7 10 10 7 1 8 12 9 19 31 19 39 26 23 20 20 14 14 16 16 9 10 13 7 3 7 9 5 6 18 19 5 6 11 14 8 38 83 44 19 14 13 9 5 6 8 7 19 27 16 7 3 5 8 6 3 5 8 5 2 4 8 5 1 5 8 4 1 5 8 4 1 5 8 4 2 5 7 4 2 5 7 4 2 6 7 3 2 6 6 3 2 6 6 3 3 6 6 2 3 7 6 2 3 7 5 2 3 7 5 2 4 7 5 1 4 7 5 1 4 8 4 1 4 8 4 1 5 7 4 1 5 7 4 2 5 7 3 2 5 7 3 2 6 7 3 3 6 6 3 3 6 6 3 3 7 6 2 3 7 6 2 5 8 8 5 6 7 6 3 5 9 6 4 9 13 10 21 43 44 33 100 60 10 6 5 7 7 4 3 6 7 4 3 5 7 4 3 5 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 3 3 6 5 2 4 6 5 2 4 7 5 2 4 7 5 2 4 7 4 2 4 7 4 2 5 7 4 2 5 7 4 2 5 6 4 2 5 6 3 3 5 6 3 3 6 6 3 3 6 6 3 3 6 5 3 3 6 5 3 4 6 5 2 4 6 5 2 4 7 5 2 4 7 4 2 4 7; 1HNMR: 78 77 d 1H J 88 | 75 75 dt 1H J 29 88 | 39 39 s 2H | 25 25 d 6H J 95 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Cc2cc(CCBr)c(Cl)cc2N1 | ir: 2 4 6 4 3 19 15 29 4 4 8 19 3 2 3 2 4 5 7 41 26 17 7 19 10 10 31 11 9 4 3 3 5 4 5 9 3 2 1 1 1 2 1 2 1 3 2 2 1 2 6 6 3 3 2 5 2 1 1 1 1 1 2 2 2 4 4 14 11 15 7 3 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 4 4 3 5 6 7 4 5 2 1 1 2 2 5 12 2 3 1 1 1 4 6 3 8 4 3 3 12 17 1 1 3 1 1 2 2 6 4 9 8 5 2 2 2 4 1 1 1 1 1 3 4 1 1 1 1 1 2 4 2 5 14 5 4 2 1 23 100 8 3 0 1 3 21 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 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 3 5 3 3 2 2 2 3 2 5 18 6 19 25 5 2 1 1 2 2 2 1 1 2 1 1 1 2 1 3 2 2 1 2 3 23 33 53 25 11 1 3 5 7 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; 1HNMR: 71 71 d 1H J 11 | 69 69 s 1H | 37 36 t 2H J 47 | 35 35 d 2H J 7 | 31 31 td 2H J 9 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCC(C)(C)C(=O)N(C1CCC(F)CC1)[C@H]1CCNC1 | ir: 1 3 3 1 1 2 1 1 1 3 4 3 1 1 2 2 1 4 10 3 3 1 2 1 2 4 3 1 2 2 1 2 5 3 7 3 4 8 16 4 5 5 6 3 3 3 4 2 3 4 2 3 3 4 4 2 9 9 12 7 3 4 4 10 5 2 7 11 6 4 2 18 7 4 7 1 4 2 1 1 1 1 1 1 1 1 1 2 2 3 2 6 12 3 4 3 2 4 6 7 2 16 1 3 7 5 8 10 15 8 18 6 7 17 6 32 22 5 6 15 5 16 16 20 4 9 3 7 12 5 6 2 9 4 5 4 5 4 3 3 1 2 1 4 26 29 23 4 2 2 2 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 0 1 2 3 1 2 3 6 4 5 3 5 4 4 5 3 25 31 9 4 4 2 3 2 1 1 2 1 1 1 2 1 1 2 2 4 3 7 18 100 80 17 3 8 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 48 48 p 1H J 55 | 47 47 m 1H | 43 43 s 2H | 39 38 dtt 1H J 18 38 57 | 37 36 p 1H J 69 | 34 33 dddd 1H J 22 33 39 132 | 31 30 dddd 2H J 19 36 53 109 | 29 28 m 1H | 21 19 m 6H | 21 20 s 3H | 18 16 m 5H | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(C)nc2cccc(C)c2c1Cl | ir: 17 14 15 13 17 15 18 25 16 19 25 27 21 15 11 13 12 11 10 11 12 10 11 13 21 16 26 13 18 11 11 20 20 18 19 20 19 12 11 13 13 11 12 17 43 35 62 13 12 13 13 15 25 20 22 25 12 11 12 13 12 11 13 13 16 14 17 23 38 24 27 15 17 15 19 17 16 10 12 13 14 11 24 20 56 13 12 12 11 11 12 22 19 31 15 11 11 11 15 23 21 20 13 12 11 11 13 20 15 21 16 16 10 14 38 23 22 15 16 18 13 15 14 16 12 12 15 14 16 20 19 16 11 14 14 28 28 35 15 15 23 29 41 22 35 52 31 14 17 20 20 26 26 19 14 12 11 12 15 23 16 0 55 100 12 10 11 11 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 10 10 11 11 11 10 11 11 11 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 11 11 12 12 14 16 15 12 12 13 12 14 12 13 12 11 27 46 39 19 42 82 42 72 16 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10; 1HNMR: 78 78 dd 1H J 13 73 | 75 74 dd 1H J 72 82 | 73 73 dt 1H J 8 83 | 44 43 q 2H J 64 | 27 27 s 2H | 26 26 d 3H J 6 | 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. |
CC(C)(C)C1CCCC(C(C)(C)C)C1=O | ir: 1 3 5 9 0 4 5 2 1 7 22 7 21 11 6 4 5 4 4 2 1 3 4 4 2 4 9 25 12 5 5 1 2 5 6 3 2 3 3 1 3 6 4 2 3 4 5 4 3 3 2 1 3 4 12 15 4 6 11 19 7 16 36 8 12 9 3 1 6 8 3 1 3 4 2 3 5 4 1 1 3 3 1 1 3 3 1 2 4 4 2 8 17 10 3 3 9 7 2 2 4 3 2 3 5 4 0 9 20 17 10 7 5 6 4 15 11 9 8 21 27 17 11 14 9 7 6 11 6 3 6 27 17 15 10 12 17 9 7 4 8 6 8 100 45 6 6 4 5 1 2 4 3 1 1 4 2 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 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 2 3 6 8 9 6 6 7 8 8 7 7 4 9 19 10 54 55 15 8 2 5 4 3 2 3 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 24 23 tdt 2H J 15 31 68 | 19 17 m 3H | 17 15 m 3H | 10 10 d 18H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(c2ccc(Br)cc2O)c2ccccc2N1Cc1ccc(C(F)(F)F)o1 | ir: 11 24 19 22 28 15 10 7 8 4 2 4 3 8 4 5 16 3 3 3 6 9 30 4 3 2 3 4 7 3 4 5 4 3 6 5 5 4 4 4 5 15 61 3 5 5 9 9 4 4 7 10 17 5 7 35 6 43 19 8 6 3 3 3 4 3 4 6 9 3 7 6 8 34 6 12 5 8 24 56 12 3 9 10 3 5 5 9 3 3 7 19 50 51 22 13 17 16 53 13 7 4 22 17 0 14 3 2 2 2 5 4 3 12 78 16 3 3 3 6 8 8 19 8 6 4 3 3 6 9 4 4 4 5 3 2 4 5 7 4 3 9 7 6 4 3 3 5 20 20 100 17 16 32 10 6 3 4 3 5 5 4 2 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 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 3 3 3 3 4 4 4 3 4 6 5 4 5 8 12 26 20 51 21 22 14 4 6 45 23 6 2 4 4 2 1 3 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 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; 1HNMR: 80 79 m 1H | 76 76 s 1H | 76 75 m 1H | 73 72 m 3H | 72 72 dd 1H J 22 82 | 71 71 d 1H J 22 | 66 66 dt 1H J 9 46 | 63 63 dq 1H J 22 43 | 55 54 m 2H | 47 46 d 1H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1Cl | ir: 4 3 5 3 8 6 3 2 2 4 20 6 3 3 4 4 6 7 5 10 57 9 4 2 1 3 2 2 2 3 3 4 4 9 11 5 2 3 2 2 2 3 2 1 2 2 2 1 2 2 2 2 2 4 45 37 5 5 4 2 2 3 3 11 58 34 19 16 4 3 2 1 2 2 2 2 2 3 4 5 3 4 38 21 7 4 22 2 4 3 2 2 6 36 18 13 9 35 21 100 62 43 9 4 5 2 0 2 4 3 2 3 4 5 1 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 3 20 4 3 1 1 2 3 1 2 3 5 9 12 5 6 11 3 4 2 1 2 3 5 8 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 3 4 10 19 64 5 3 3 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 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; 1HNMR: 79 79 d 1H J 90 | 75 74 d 1H J 21 | 72 72 dd 1H J 22 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C2=CCN(CCCCN)CC2)cc1 | ir: 0 1 2 1 1 1 1 3 12 2 2 1 1 2 2 2 3 1 1 1 0 1 1 1 1 1 2 1 0 0 1 0 1 1 0 0 0 1 0 1 0 3 3 0 1 1 3 11 1 2 1 4 4 18 3 4 9 7 4 22 21 3 4 33 9 1 14 10 11 12 9 100 6 1 3 5 1 0 2 2 1 9 4 1 3 23 2 2 2 5 1 0 1 2 1 8 1 3 4 5 1 3 1 2 2 1 2 1 1 1 1 1 3 2 4 5 4 4 5 2 1 3 4 1 5 7 9 4 7 7 4 3 3 6 8 20 5 3 2 2 1 0 0 1 2 1 7 10 3 1 2 1 13 1 2 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 2 2 1 1 1 1 1 1 3 2 3 8 6 21 25 10 1 1 1 1 1 1 1 1 1 1 2 3 8 24 15 7 6 5 2 1 67 7 1 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 71 71 m 2H | 61 61 tt 1H J 9 34 | 33 33 dt 2H J 10 34 | 29 27 m 6H | 26 25 t 2H J 62 | 23 23 d 2H J 11 | 16 14 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2cccc(C=O)c2n1 | ir: 0 2 3 2 2 2 3 1 0 2 3 1 1 4 3 4 0 2 5 1 1 3 3 1 1 6 3 1 1 4 3 14 11 3 2 1 1 3 2 0 5 3 2 1 2 38 8 2 5 44 9 7 17 10 11 11 2 3 5 2 2 3 3 5 5 4 11 6 11 5 2 1 2 4 2 6 2 3 3 1 2 3 1 1 2 2 1 2 3 2 1 1 3 3 5 1 5 4 1 1 3 2 1 2 3 6 18 3 11 4 6 13 13 7 10 4 5 5 1 3 4 2 1 4 5 2 7 2 3 1 1 2 11 5 0 3 3 20 6 3 3 1 1 100 15 15 3 2 22 2 2 2 3 39 18 17 6 1 1 5 32 4 3 3 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 4 2 2 3 2 1 2 3 2 1 3 6 4 10 7 18 17 60 56 18 2 2 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 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 1 2 2 1 2 2; 1HNMR: 81 81 dd 2H J 18 83 | 80 79 d 1H J 83 | 76 76 t 1H J 85 | 73 73 dt 1H J 8 79 | 26 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](OS(C)(=O)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | ir: 22 18 17 7 8 4 6 15 6 3 2 4 5 3 2 4 5 4 2 4 5 3 2 5 5 2 2 5 4 2 2 4 7 17 12 13 5 2 3 5 4 0 17 4 4 2 3 10 7 3 6 6 4 2 4 5 4 5 5 6 4 3 4 7 5 2 26 10 12 6 9 30 19 9 15 11 14 5 5 9 5 3 9 7 3 3 9 12 100 10 6 5 7 16 9 5 4 6 17 99 61 25 11 5 4 4 7 4 2 13 52 17 13 7 10 9 8 6 7 5 3 10 15 4 5 5 4 10 11 21 23 15 6 5 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 3 2 3 4 3 2 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 3 4 4 3 4 5 5 5 6 17 23 6 12 14 24 6 6 5 3 2 4 5 3 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 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 79 79 t 1H J 23 | 76 76 dd 2H J 7 22 | 57 57 m 1H | 30 30 s 3H | 16 16 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(/C(F)=C/c2ccc(OC(F)(F)F)cc2)nn1Cc1ccc(Cl)nc1 | ir: 6 6 13 15 6 7 7 8 6 6 9 14 9 8 6 3 2 6 5 4 3 9 6 5 3 4 6 3 3 13 8 14 5 8 7 8 29 18 5 4 10 8 6 9 4 5 5 4 5 5 8 5 7 16 20 15 12 10 5 2 4 6 3 3 5 11 21 5 24 52 7 3 5 6 9 19 11 6 3 3 5 8 3 3 5 6 4 3 8 7 4 5 7 9 9 14 22 80 69 100 77 80 64 31 10 11 0 4 8 7 1 4 7 8 0 5 8 10 3 4 8 4 7 10 23 14 4 12 6 5 4 15 59 11 7 6 13 3 3 5 5 2 4 13 7 6 22 22 27 11 11 11 11 7 11 41 9 4 5 19 5 2 3 5 4 3 3 5 4 2 3 6 3 1 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 2 3 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 4 6 4 3 4 6 4 2 5 9 5 7 19 34 38 59 35 42 33 11 6 8 5 4 4 5 4 3 4 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 84 83 dt 1H J 10 20 | 79 78 ddt 1H J 8 18 73 | 74 74 m 2H | 73 72 d 1H J 74 | 72 72 m 2H | 70 70 s 1H | 70 69 s 1H | 63 62 d 1H J 40 | 54 53 t 2H J 9 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@](O)(CC=O)c1ccnc(OC)c1COCOC | ir: 10 10 6 10 7 13 21 10 11 18 23 21 39 19 18 11 20 15 32 13 35 13 21 51 43 9 24 15 11 7 5 2 2 3 2 2 1 4 7 6 12 10 5 6 6 12 17 9 9 11 11 3 3 5 4 5 16 5 11 2 7 11 2 5 7 6 13 12 13 14 16 13 13 34 35 22 11 35 41 21 9 9 4 4 4 3 1 1 2 5 5 8 11 21 37 32 8 14 21 3 3 4 6 11 16 20 7 3 4 3 1 3 2 5 3 4 14 19 15 29 39 17 23 18 18 13 26 28 12 9 15 13 12 2 3 3 3 1 2 2 2 2 5 4 3 2 4 3 9 11 76 100 8 3 3 2 2 2 30 20 5 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 3 5 6 3 4 3 2 2 4 4 11 14 20 12 15 11 9 7 29 38 22 9 4 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 97 96 t 1H J 63 | 80 79 d 1H J 48 | 71 70 d 1H J 48 | 50 48 m 2H | 46 46 s 2H | 43 43 s 1H | 40 39 s 3H | 34 34 s 3H | 32 31 dd 1H J 62 172 | 29 28 dd 1H J 63 171 | 22 21 dq 1H J 72 143 | 20 19 dq 1H J 72 144 | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)c1cccc(-c2ncc(OCCCN(C)C)cn2)c1 | ir: 1 1 1 0 0 1 1 1 1 2 2 1 0 1 1 0 0 0 1 0 0 0 1 1 1 1 1 0 2 1 1 1 2 0 0 0 0 0 0 0 0 1 0 0 0 2 5 16 1 1 1 0 1 2 10 8 2 0 0 1 1 0 1 1 1 1 1 1 3 3 1 1 1 1 3 1 1 1 2 2 2 2 3 1 1 2 5 19 6 4 7 2 2 2 1 1 1 1 1 1 2 2 2 0 1 0 0 0 0 0 0 0 1 1 1 1 2 2 2 2 2 3 0 1 2 2 3 6 10 13 1 1 1 1 1 0 0 0 0 1 3 1 1 1 2 42 1 0 0 1 0 0 3 1 0 0 1 0 0 4 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 1 1 1 2 2 1 3 10 4 1 1 1 0 0 3 100 4 1 0 0 0 1 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 s 2H | 80 79 ddd 1H J 11 22 93 | 78 78 td 1H J 7 22 | 75 74 dd 1H J 80 95 | 74 73 ddt 1H J 9 20 81 | 50 49 qd 1H J 52 63 | 42 42 t 2H J 58 | 26 25 t 2H J 64 | 24 24 d 1H J 49 | 23 23 s 5H | 20 19 p 2H J 62 | 15 14 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC12CC3CC(C1)C(C)(O)C(C3)C2 | ir: 5 16 4 4 3 2 1 4 3 8 3 4 2 1 1 2 1 1 1 1 1 2 2 1 2 1 7 1 1 9 70 12 4 1 2 4 3 3 1 5 1 0 0 1 1 0 1 1 1 0 1 2 2 1 3 3 4 2 2 2 2 10 6 3 2 3 3 5 3 1 1 2 1 1 5 8 3 31 32 8 13 7 1 3 2 10 6 3 1 3 25 4 2 2 3 2 8 16 41 5 3 7 10 4 7 2 2 2 2 3 8 10 19 5 4 3 2 6 6 6 4 9 3 5 6 7 21 6 11 4 6 6 2 3 2 7 2 1 1 2 2 1 4 14 79 14 4 2 3 19 35 2 1 2 1 0 1 3 1 0 1 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 2 3 4 5 3 5 5 3 4 5 10 48 11 3 2 2 1 2 3 3 4 6 69 7 7 4 2 2 2 1 1 2 2 1 1 3 4 3 100 11 0 3 4 1 1 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 51 50 s 1H | 26 26 s 1H | 21 19 m 3H | 18 18 d 2H J 46 | 18 17 m 4H | 15 14 m 5H | 14 14 s 8H | 12 11 t 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Br)c1nc2c(c(Br)nn2C)c(=O)n1-c1ccccc1 | ir: 3 22 3 2 0 1 1 1 1 1 1 1 1 2 4 2 3 1 1 1 2 2 1 1 1 1 1 1 1 5 5 6 3 6 2 1 3 5 23 13 9 17 2 1 1 1 1 9 1 1 1 10 2 1 1 2 2 2 1 1 1 1 1 3 2 2 5 7 4 13 5 5 5 7 3 15 7 3 4 3 1 1 1 1 4 1 1 1 1 1 1 1 1 1 2 3 10 3 4 14 1 3 3 18 4 2 5 4 1 2 3 2 0 2 3 11 4 6 4 3 4 8 5 3 5 10 12 6 7 2 3 2 1 2 7 11 8 1 1 2 2 9 6 15 3 4 2 1 1 1 3 10 11 2 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 4 4 32 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 6 3 2 1 2 2 4 2 4 8 12 10 14 7 19 22 5 100 23 12 8 5 3 0 1 1 2 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 m 1H | 75 74 dq 2H J 15 75 | 74 74 m 2H | 41 41 q 1H J 69 | 40 40 s 2H | 19 18 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C | ir: 1 3 7 2 0 10 5 2 0 3 7 8 2 3 6 2 2 6 6 2 1 5 7 13 3 7 5 1 2 5 6 2 7 4 4 5 9 9 34 0 4 8 27 13 40 23 28 13 9 23 20 14 4 6 9 3 5 9 9 21 9 9 10 7 10 5 11 11 11 11 4 3 4 14 6 3 3 4 2 3 3 3 2 1 2 3 2 2 3 3 3 3 7 6 13 3 5 4 2 8 11 6 3 4 6 7 4 13 17 16 2 2 8 4 9 9 15 5 8 21 31 12 13 10 10 8 10 21 24 7 6 8 6 3 3 3 6 5 54 27 36 10 3 23 100 7 8 5 3 6 32 18 6 4 3 4 3 3 5 13 4 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 1 0 2 4 2 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 2 2 5 4 3 3 4 3 2 3 6 5 5 6 4 9 16 39 17 26 50 35 12 10 3 5 5 3 2 3 5 2 1 4 3 3 1 3 4 2 2 6 10 25 21 38 19 2 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 83 83 s 1H | 77 76 m 3H | 73 72 t 1H J 81 | 71 70 m 1H | 70 69 dd 1H J 18 82 | 38 38 s 2H | 35 34 dddt 1H J 15 29 61 93 | 29 28 q 2H J 76 | 23 23 s 6H | 18 17 ddt 1H J 57 79 135 | 15 13 m 2H | 13 12 m 4H | 10 9 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ncccc2N)ccn1 | ir: 1 1 1 1 0 2 1 1 2 1 3 1 1 3 4 3 2 2 3 4 7 7 10 8 9 4 3 6 7 4 3 4 5 2 1 3 2 2 2 6 2 2 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 6 5 2 2 1 1 3 2 6 9 5 5 2 1 1 2 1 1 1 1 2 2 1 1 1 2 5 5 0 4 2 2 2 1 1 1 1 1 1 1 0 0 1 2 2 3 4 3 6 8 1 2 1 1 1 1 2 2 2 2 2 1 1 1 1 1 2 2 4 13 4 3 2 2 4 4 3 2 1 1 2 11 24 12 1 2 3 12 2 0 1 6 15 12 1 0 1 3 12 10 15 1 3 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 5 2 3 6 3 6 5 12 4 2 2 1 1 1 1 1 1 1 0 1 0 1 1 1 18 15 1 2 2 2 3 13 1 2 3 7 48 100 2 2 2 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 d 1H J 53 | 85 84 dd 1H J 22 44 | 78 77 dd 1H J 6 22 | 76 75 dd 1H J 20 53 | 74 74 dd 1H J 44 77 | 73 72 dd 1H J 21 76 | 58 57 ddtd 1H J 16 88 106 161 | 55 54 d 1H J 84 | 51 49 m 3H | 49 48 s 2H | 29 28 dddt 1H J 14 64 90 167 | 27 26 m 1H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1C(F)(F)F | ir: 10 9 13 17 39 20 25 12 7 16 46 46 6 6 4 5 7 5 1 3 3 2 2 2 1 1 1 1 2 4 5 2 1 0 1 1 1 0 7 3 3 1 2 1 2 1 1 2 1 0 1 3 2 0 2 5 5 4 2 2 2 3 4 5 4 8 6 3 2 1 3 5 9 4 7 11 3 6 10 1 1 0 2 2 0 0 2 3 0 2 12 10 5 4 7 7 8 8 9 5 5 8 48 36 38 21 15 45 100 21 2 5 18 57 88 25 24 20 9 9 25 10 11 12 24 18 11 14 13 18 42 31 14 18 6 3 4 2 1 1 3 2 2 2 5 48 82 8 2 4 41 79 6 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 5 3 6 4 3 3 4 15 7 4 5 9 23 10 11 15 66 25 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 42 40 m 3H | 39 38 m 1H | 38 37 dd 1H J 33 113 | 36 36 m 1H | 33 32 pt 1H J 60 79 | 30 30 dtq 1H J 21 33 75 | 15 14 s 8H | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)n1 | ir: 3 3 3 4 4 5 6 4 3 3 4 3 4 5 6 3 3 8 32 21 5 4 5 6 7 4 9 7 15 12 12 5 6 34 53 5 5 3 9 10 15 5 4 5 6 6 31 13 12 0 47 8 5 4 3 7 6 4 3 3 4 7 3 6 4 3 3 3 4 4 4 11 3 3 3 3 3 3 3 3 3 3 4 4 5 4 4 3 4 5 12 15 5 4 4 16 8 6 14 5 4 4 5 9 12 4 3 4 3 3 4 4 7 6 4 3 4 5 13 7 8 7 3 4 3 4 4 4 3 6 9 12 5 4 4 3 3 5 4 3 3 8 11 6 28 41 32 15 18 11 5 15 100 11 10 27 12 15 4 4 17 17 3 5 4 3 4 4 3 2 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 4 3 3 3 3 3 3 3 4 5 6 8 11 8 5 5 9 4 6 17 10 6 5 3 4 3 3 3 3 3 4 4 4 5 6 6 12 18 19 20 44 50 43 14 7 7 5 4 5 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 91 91 s 1H | 87 86 s 1H | 81 81 d 1H J 82 | 75 74 s 1H | 73 73 m 1H | 62 62 d 1H J 31 | 39 38 d 3H J 8 | 15 15 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(N2CCc3cc(S(=O)(=O)c4ccccc4)cc(F)c32)CC1 | ir: 4 4 7 9 5 12 3 4 8 10 29 11 69 19 10 5 8 9 4 3 3 2 9 3 3 2 2 3 3 2 12 5 9 1 1 4 6 15 9 4 23 6 4 1 2 1 1 2 2 0 1 2 1 0 4 4 2 3 4 4 2 4 18 4 26 20 7 10 15 14 6 4 2 2 3 3 2 4 8 2 0 1 2 6 48 88 15 7 9 26 58 11 3 3 2 2 8 21 11 7 2 3 3 2 3 5 4 2 0 5 3 12 16 6 2 3 3 2 7 23 28 26 18 19 27 8 4 7 2 8 7 7 7 6 9 6 13 7 5 2 2 17 62 11 8 5 5 2 1 9 13 100 8 1 1 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 3 2 4 3 6 3 2 3 2 2 9 11 23 17 19 41 24 7 9 4 2 1 2 2 1 0 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 dt 2H J 12 79 | 76 75 m 3H | 75 75 m 2H | 41 40 p 1H J 56 | 38 37 m 4H | 34 33 ddd 2H J 53 80 123 | 30 29 td 2H J 8 43 | 22 21 ddt 2H J 54 81 119 | 20 19 ddt 2H J 54 80 119 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2cc(F)ccc2CCc2ccc(F)cc21 | ir: 1 1 4 1 2 2 4 2 3 2 0 2 2 7 1 1 1 0 0 2 4 1 1 1 1 0 0 10 4 1 1 1 3 3 3 3 1 1 2 1 1 1 2 2 5 6 2 6 2 1 1 4 13 21 20 20 19 10 2 1 1 1 1 0 1 2 3 25 22 12 3 2 0 0 1 1 0 0 1 1 0 1 1 1 1 6 6 1 1 1 2 1 1 2 4 5 2 12 24 20 7 2 1 2 2 1 0 4 1 1 0 1 2 3 6 2 3 2 1 3 5 9 3 5 8 6 1 1 5 23 32 7 9 5 2 0 0 1 1 1 1 3 3 1 1 2 2 16 24 42 17 2 8 19 4 8 2 1 1 1 1 3 2 2 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 3 2 1 1 2 7 7 11 23 100 46 10 5 3 1 1 1 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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; 1HNMR: 74 74 dd 2H J 26 121 | 72 71 ddt 2H J 9 48 84 | 71 70 ddd 2H J 27 83 101 | 31 30 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CCN1CCOC2(CCc3cc(O)ccc32)C1 | ir: 2 7 5 9 7 5 3 4 9 5 11 6 9 10 5 2 3 10 1 3 1 1 1 1 2 3 3 3 1 5 2 2 2 2 1 2 1 2 6 9 5 3 4 3 6 4 7 1 2 3 3 2 8 15 28 7 4 4 5 1 6 40 9 3 3 4 4 19 17 3 5 6 4 1 1 1 4 3 11 16 18 100 56 37 11 18 9 4 0 4 10 2 1 4 4 7 9 18 18 8 2 7 12 6 3 7 9 4 2 2 3 6 2 10 7 5 4 4 7 4 3 6 10 9 5 3 1 12 7 10 15 12 4 3 2 5 3 5 2 3 2 7 5 5 23 19 7 2 0 7 3 1 11 4 2 0 1 1 1 1 2 18 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 3 2 3 2 3 3 5 2 5 4 6 2 4 2 2 4 8 5 54 18 12 64 16 9 2 1 2 3 3 42 29 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 70 d 1H J 90 | 67 67 dt 1H J 9 19 | 67 66 dd 1H J 22 90 | 61 61 s 1H | 39 38 ddd 1H J 31 58 106 | 38 37 ddd 1H J 31 57 106 | 35 35 d 1H J 128 | 33 32 d 1H J 128 | 30 29 m 3H | 29 28 m 2H | 27 26 ddd 1H J 30 58 124 | 26 25 t 2H J 54 | 24 23 ddd 1H J 51 71 139 | 21 20 ddd 1H J 53 71 139 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c1=O | ir: 2 1 0 1 1 1 0 4 29 1 0 1 1 1 3 1 1 0 1 2 1 0 0 0 2 0 0 1 1 6 2 1 1 0 0 2 2 1 12 29 4 3 2 1 1 3 1 2 11 8 2 2 1 1 2 2 16 3 1 2 9 1 1 2 2 7 7 2 5 5 2 2 0 0 1 1 2 4 2 1 1 0 1 2 0 0 1 3 1 34 3 2 1 1 0 0 1 7 27 1 0 0 1 1 4 1 1 0 0 0 1 2 1 2 4 5 6 4 5 9 9 8 4 2 4 2 2 2 2 7 2 3 4 3 18 25 2 1 1 1 1 1 12 15 2 2 2 1 10 22 2 4 13 1 1 1 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 3 1 1 0 1 1 1 2 3 3 4 2 3 4 32 19 41 100 17 17 4 3 1 1 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 2H | 75 74 m 2H | 73 72 m 6H | 51 51 t 2H J 9 | 36 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cnnc(C2CC2)c1 | ir: 17 36 27 10 2 13 22 9 0 16 20 20 2 12 20 18 3 16 43 8 5 16 17 9 15 22 41 10 18 29 17 4 6 21 32 18 7 23 22 26 21 21 14 5 9 20 12 1 8 18 11 0 9 20 13 4 10 20 9 0 11 31 17 0 17 32 14 4 23 16 9 3 12 17 9 3 18 18 7 5 18 30 6 8 25 28 22 9 20 16 12 12 20 13 4 7 16 12 5 7 16 11 2 7 17 11 3 11 18 10 1 9 18 10 3 17 42 26 13 14 24 10 1 21 25 14 3 12 18 7 3 12 16 6 4 13 15 9 7 16 16 6 6 14 19 100 18 77 67 17 25 21 19 9 13 19 13 4 8 16 11 2 8 19 13 1 9 18 10 1 9 18 9 1 10 18 8 1 10 17 8 2 11 16 7 3 12 15 7 3 12 15 6 4 13 14 6 5 13 13 5 5 14 13 4 6 14 12 4 6 15 11 3 7 15 11 3 8 16 10 2 8 16 10 2 9 17 9 1 9 17 9 2 10 16 8 2 11 16 8 3 11 15 7 4 11 15 7 4 12 14 6 5 13 13 6 5 13 13 5 6 14 12 5 6 14 12 4 7 15 12 4 8 15 11 3 8 16 11 4 15 38 17 15 14 21 30 39 42 22 14 18 13 17 9 4 11 15 8 5 11 15 8 5 12 14 7 5 12 13 6 5 12 13 6 6 13 12 5 6 13 12 5 7 14 11 4 7 14 11 4 8 14 10 4 8 15 10 3 9 15 9 3 9 15 9 3 10 15 8 4 10 14 8 4 11 14 7 5 11 13 7 5 11 13 7 6 12 12 6 6 12 12 6 6 13 12 5 7 13 11 5 7 13 11 5 8 14 10 4 8 14 10 4 9 14 9 4 9 15; 1HNMR: 96 96 d 1H J 16 | 80 80 d 1H J 17 | 39 39 s 3H | 19 18 pd 1H J 7 61 | 11 10 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. |
CCn1cc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cc1C=O | ir: 0 0 2 1 1 0 1 0 0 0 1 1 0 0 0 0 0 1 0 2 1 0 1 0 1 3 1 2 2 0 2 1 2 2 1 1 1 1 1 1 2 1 1 1 0 1 1 6 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 1 3 2 2 0 0 0 1 0 1 0 0 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 0 2 2 1 0 0 0 0 0 0 0 2 1 0 0 0 0 0 1 1 1 0 1 1 1 2 0 0 0 0 0 1 1 0 0 0 1 1 1 0 0 1 0 0 0 7 8 2 1 1 0 0 1 1 5 1 7 3 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 2 1 3 1 0 1 0 0 0 0 0 0 0 1 0 0 1 2 5 1 0 1 1 0 1 1 1 1 2 100 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; 1HNMR: 95 95 s 1H | 77 77 t 1H J 22 | 76 76 d 1H J 17 | 75 74 dddd 2H J 13 22 68 79 | 74 74 dd 1H J 68 77 | 72 71 dt 1H J 8 17 | 63 63 s 2H | 39 39 m 2H | 34 34 s 3H | 14 13 t 3H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(C)c2ccc(C(N)=O)cc2n1Cc1ccccc1Br | ir: 0 0 3 1 0 1 1 0 1 2 2 2 1 3 4 3 3 1 1 1 0 3 1 0 1 0 1 1 1 1 1 1 2 5 1 1 0 2 23 37 1 5 8 2 1 1 0 0 0 1 2 0 1 1 2 1 0 1 0 0 0 0 0 1 0 0 0 1 2 2 1 0 1 1 2 1 0 1 0 0 0 0 0 0 1 1 1 0 1 2 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 0 1 1 1 1 2 1 1 0 0 2 2 2 1 1 1 1 1 2 1 0 0 1 1 2 6 1 0 0 1 6 1 1 1 1 2 16 15 1 1 1 2 3 2 0 0 1 2 3 2 11 0 100 1 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 2 2 3 4 14 14 11 5 1 1 1 1 1 0 0 0 0 1 1 0 0 1 2 5 1 0 0 0 0 0 0 0 1 1 1 14 27 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 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 d 1H J 75 | 78 77 dd 1H J 22 75 | 77 77 d 1H J 22 | 75 74 m 1H | 73 72 m 5H | 55 54 d 2H J 7 | 28 27 t 2H J 61 | 23 23 s 2H | 17 16 dtd 2H J 61 70 131 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC1CCN(c2nc(CCN3CCCC3)nc3scc(-c4ccc(F)cc4)c23)CC1 | ir: 6 6 2 4 2 7 5 7 2 2 1 1 3 2 2 2 10 5 6 3 3 4 9 10 2 2 7 4 2 5 3 2 3 6 5 6 2 3 3 3 59 38 22 10 3 2 2 6 3 0 6 4 2 6 10 68 78 18 6 2 8 5 3 2 5 4 12 7 7 10 2 2 4 3 2 4 22 12 11 11 8 4 2 18 6 3 16 51 13 18 24 4 9 35 8 4 6 10 6 6 1 6 7 6 9 8 30 13 14 10 6 17 37 11 7 3 3 8 4 4 4 4 14 11 5 4 5 3 8 5 5 3 2 1 2 9 17 12 3 3 11 4 4 54 3 4 7 1 42 2 9 25 65 25 100 7 3 1 1 1 1 1 3 3 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 8 4 4 3 3 2 3 3 7 22 19 28 71 28 9 26 9 2 7 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 m 2H | 73 72 s 1H | 72 72 m 2H | 39 38 ddd 2H J 60 86 135 | 34 33 ddd 2H J 59 87 134 | 33 32 s 2H | 32 31 d 2H J 49 | 31 30 t 2H J 59 | 28 27 m 6H | 21 20 ddt 2H J 58 88 125 | 19 17 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Cl)c2c1[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC2=O | ir: 5 3 2 3 11 7 4 4 2 13 35 14 8 3 3 6 3 5 19 18 2 2 2 2 2 4 3 3 10 11 2 4 27 100 9 0 1 2 3 5 1 3 2 0 2 5 43 3 1 2 1 0 2 28 3 1 1 2 2 1 1 3 4 0 1 2 1 2 3 6 3 3 2 4 1 1 1 2 3 1 2 2 1 1 3 2 1 1 2 7 2 1 2 1 1 2 5 4 13 4 2 5 1 2 4 2 2 4 77 11 4 3 6 10 1 4 3 3 3 27 2 4 2 4 3 18 5 2 6 12 5 19 35 3 24 4 5 1 1 2 3 4 15 2 3 20 5 1 1 3 5 39 31 7 6 96 5 1 2 4 23 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 3 2 2 2 5 3 4 2 2 4 4 3 4 14 23 17 7 9 6 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 6 12 7 40 27 7 2 4 4 2 2 2 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 73 d 1H J 75 | 72 72 dq 1H J 9 75 | 49 48 d 1H J 75 | 42 42 m 1H | 41 40 m 2H | 39 38 m 2H | 38 37 m 1H | 24 24 d 3H J 10 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2cc(CN(C(C)C)S(=O)(=O)c3ccc4c(c3)OCCN4C)c(=O)[nH]c12 | ir: 3 4 8 2 1 3 2 1 8 4 4 22 15 4 3 2 2 6 15 2 3 7 3 8 13 22 4 2 4 2 0 5 1 1 3 6 5 21 16 6 5 55 12 18 24 86 11 4 2 1 7 11 7 15 20 4 1 4 2 4 2 2 4 15 7 2 1 2 7 15 3 1 2 3 6 6 2 2 2 4 3 5 13 21 2 4 100 20 15 13 5 10 10 12 7 9 63 8 4 2 5 2 5 3 3 3 7 4 3 2 1 10 2 2 0 0 4 1 1 6 5 5 12 11 1 1 3 3 5 5 3 5 7 3 0 8 9 3 12 9 13 1 1 0 2 2 21 14 10 3 1 14 22 5 5 49 6 2 5 1 1 1 6 5 12 3 1 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 2 2 1 1 1 1 1 1 1 1 1 4 3 3 9 12 6 7 33 12 23 11 6 5 3 1 2 1 1 1 0 1 1 1 1 1 1 1 2 1 1 5 28 37 10 2 5 5 2 2 2 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 94 s 1H | 77 77 t 1H J 15 | 76 75 dd 1H J 12 80 | 74 73 dd 1H J 22 90 | 73 72 m 1H | 72 71 m 3H | 42 42 m 4H | 37 36 m 3H | 30 30 s 2H | 23 23 d 3H J 7 | 12 12 d 6H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCNc2cc(-c3cccc(CO)c3)nc(OC)n2)cc1 | ir: 2 3 6 9 14 10 32 24 7 9 5 7 3 10 14 3 9 7 9 10 18 7 9 2 9 14 8 2 6 8 6 8 3 5 4 7 14 51 52 7 5 4 3 3 3 4 4 8 5 2 2 2 9 6 36 17 8 5 5 12 6 11 9 22 22 29 15 12 5 6 6 1 3 4 3 3 2 3 2 3 5 4 8 11 7 38 42 11 6 6 6 7 6 2 3 2 2 4 4 4 2 2 2 2 2 3 13 26 7 2 2 3 4 3 10 8 6 2 6 8 4 3 11 4 9 5 5 15 13 6 5 4 3 2 2 1 1 3 9 16 11 35 36 26 43 4 15 100 50 34 8 7 16 7 4 52 10 2 22 11 14 6 5 16 31 8 6 2 2 1 1 2 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 2 3 5 3 4 6 2 1 2 5 4 4 11 21 22 85 20 19 11 2 6 7 8 95 37 6 3 3 2 1 2 2 2 2 2 2 3 6 15 6 15 39 29 29 3 2 3 3 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; 1HNMR: 77 77 tt 1H J 9 21 | 76 75 ddd 1H J 15 22 79 | 74 73 m 2H | 70 70 dt 2H J 9 85 | 69 68 m 2H | 68 67 s 1H | 59 58 t 1H J 46 | 47 47 dt 2H J 9 57 | 40 40 s 2H | 38 38 s 2H | 34 34 td 2H J 45 61 | 29 29 tt 2H J 9 61 | 23 23 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C=Cc1cc(OC)cc(OCc2ccccc2)c1 | ir: 9 6 5 14 25 15 6 11 19 23 11 8 9 3 8 6 5 5 5 5 5 6 12 5 7 8 4 4 3 12 13 19 31 33 6 6 7 6 7 4 49 2 5 5 9 11 3 5 3 3 3 4 4 5 3 4 12 5 4 4 4 5 6 11 20 19 19 18 37 38 50 51 11 9 34 17 5 6 17 12 9 19 18 10 5 3 4 5 6 15 5 4 4 3 4 5 4 17 15 6 4 3 4 4 3 3 4 4 3 5 7 23 6 7 17 11 4 4 6 5 8 5 9 6 15 6 10 7 5 9 21 16 9 11 40 27 0 7 5 2 1 14 14 7 100 10 7 10 6 3 3 26 11 5 5 3 3 11 30 7 13 40 4 4 4 3 3 4 3 4 3 2 3 4 3 3 3 4 3 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 4 3 4 5 3 2 4 6 4 2 5 7 6 19 9 21 36 63 41 94 50 22 18 5 5 9 7 5 5 5 5 4 3 5 3 3 3 2 3 3 2 3 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 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 3 3 2 2 3 3 2 3 3 3 2; 1HNMR: 77 76 d 1H J 161 | 74 73 m 5H | 69 68 t 1H J 22 | 68 67 t 1H J 22 | 66 66 t 1H J 22 | 64 64 d 1H J 161 | 50 50 d 2H J 9 | 42 41 q 2H J 61 | 38 38 s 2H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(F)c(C)c(N=C(c2ccccc2)c2ccccc2)c1 | ir: 9 21 13 13 5 5 9 5 1 3 2 2 2 4 16 10 13 8 7 6 12 7 4 12 30 6 5 4 7 26 31 42 25 18 12 9 10 4 2 38 20 26 34 12 6 3 2 2 2 1 1 1 2 1 1 1 1 2 2 1 1 1 5 4 5 3 5 40 46 41 12 5 4 2 2 3 4 5 9 7 4 3 6 3 1 1 1 1 1 1 1 1 3 1 1 2 1 1 2 3 1 1 1 2 0 2 16 4 5 2 2 2 13 3 2 6 9 36 48 19 17 5 4 12 21 32 16 13 9 7 3 2 3 9 31 25 10 6 25 50 16 5 7 12 18 50 15 15 9 3 1 3 3 2 1 1 2 1 1 2 5 2 3 12 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 1 2 2 2 1 4 3 1 2 6 7 7 11 35 56 100 95 42 24 15 4 1 3 3 1 2 2 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 m 4H | 74 74 m 3H | 74 73 m 1H | 73 72 m 2H | 71 71 m 2H | 39 39 s 2H | 23 23 d 3H J 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(N6CCOCC6)cc5)nc34)CC2)cs1 | ir: 3 5 4 3 2 3 3 3 4 3 3 4 1 3 4 5 8 5 5 2 2 3 2 3 4 3 3 6 4 2 2 3 11 37 17 7 3 7 6 2 2 5 4 1 2 4 34 3 3 2 3 3 3 8 7 17 13 24 6 8 3 3 3 2 3 16 2 3 2 2 10 4 19 12 3 2 6 5 3 28 42 32 12 12 9 35 15 7 5 6 4 3 2 5 5 7 10 12 5 14 32 50 43 22 16 17 4 4 19 5 24 7 5 9 25 18 2 7 6 10 15 15 10 33 32 20 2 10 16 11 11 29 19 17 3 3 3 2 3 7 16 17 8 7 6 19 10 11 6 5 15 9 9 5 7 5 3 7 2 2 2 1 1 2 2 1 9 4 4 1 2 2 2 10 37 4 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 8 6 7 5 9 29 36 15 17 10 5 4 8 13 16 100 32 55 94 31 27 23 18 7 8 2 5 3 2 3 2 2 3 2 2 2 2 2 3 3 3 3 4 21 12 33 20 5 7 4 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 84 83 s 1H | 79 79 m 2H | 70 70 d 1H J 9 | 68 67 m 2H | 39 38 m 6H | 35 34 m 4H | 32 32 m 4H | 31 31 m 4H | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C(=O)c1ccc(C#N)cc1S2(=O)=O | ir: 15 8 3 13 27 19 4 13 24 41 95 18 19 9 6 11 48 18 17 26 17 6 4 11 13 6 12 20 18 8 7 17 38 16 10 13 28 4 8 13 11 3 6 13 17 10 7 14 22 19 9 16 9 12 60 27 20 8 9 15 8 8 11 15 58 44 13 21 16 17 11 12 8 5 12 13 6 5 11 13 24 63 31 58 67 8 15 14 5 6 13 10 5 9 13 11 3 7 14 26 50 9 100 37 0 6 15 9 2 8 15 8 0 7 15 10 1 9 15 7 2 10 19 11 9 12 13 18 17 15 20 24 5 11 12 5 4 10 14 43 6 11 11 4 4 12 12 17 53 22 12 5 8 34 13 4 6 13 10 11 12 13 13 8 7 13 8 1 7 13 7 1 7 13 7 2 8 13 6 2 8 12 12 2 9 12 5 3 9 12 5 3 9 11 5 4 10 10 4 4 10 10 4 5 11 10 4 5 11 9 3 5 11 9 3 6 12 8 2 6 12 8 2 7 13 7 2 7 13 7 2 7 12 7 2 8 12 6 3 8 12 6 3 9 11 6 3 9 11 5 4 9 10 5 4 10 10 5 5 10 10 4 5 11 9 4 5 11 9 5 6 12 9 3 6 12 8 3 7 12 8 4 9 15 10 8 56 34 48 11 9 14 8 5 10 12 7 4 9 11 6 4 9 11 6 4 9 10 5 4 9 10 5 5 10 10 5 5 10 9 4 5 10 9 4 6 11 8 4 6 11 8 3 7 11 8 3 7 11 7 3 7 12 7 3 7 11 7 3 8 11 7 4 8 11 6 4 8 10 6 4 9 10 6 5 9 10 5 5 9 9 5 5 9 9 5 6 10 9 4 6 10 8 4 6 10 8 4 6 11 8 4 7 11 8 3 7 11 7 3; 1HNMR: 85 84 m 2H | 82 82 d 1H J 82 | 80 80 dd 1H J 21 81 | 76 76 d 1H J 27 | 72 72 dd 1H J 27 96 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)C1C2CCC(O2)C1C(=O)N1CCN(CCO)CC1 | ir: 3 9 12 8 12 7 8 8 26 20 16 20 21 19 16 11 8 3 8 16 7 22 8 5 6 13 11 12 10 7 6 11 4 7 18 8 6 12 18 23 19 11 5 3 2 2 2 2 2 4 8 5 14 14 3 5 9 10 29 18 6 4 10 8 5 9 13 9 12 6 7 4 3 1 2 2 4 3 5 37 60 10 17 20 9 6 2 73 19 13 9 5 4 3 5 3 4 5 10 18 22 20 7 21 13 23 31 12 64 16 12 12 16 12 17 7 9 15 20 6 10 6 11 11 16 11 9 10 17 11 9 8 3 12 7 21 7 15 5 3 4 13 16 38 39 59 16 100 29 11 4 3 2 2 2 1 1 1 1 0 1 0 0 1 0 1 1 1 0 0 0 0 0 1 0 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 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 1 0 0 0 1 0 1 1 1 0 1 0 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 3 4 12 6 7 6 14 11 7 12 11 33 7 13 39 22 9 2 2 2 11 58 15 2 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 73 73 m 1H | 52 51 m 2H | 49 48 dt 1H J 25 55 | 46 45 dt 1H J 25 52 | 39 38 m 1H | 37 36 q 2H J 58 | 35 34 m 4H | 33 32 dd 1H J 53 90 | 32 31 dd 1H J 55 88 | 27 27 t 2H J 57 | 27 26 t 4H J 50 | 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. |
CC1(c2ccccc2)CCC(=O)C(C(=O)Nc2cccc(C(F)(F)F)c2)C1=O | ir: 8 6 1 4 7 6 2 4 7 4 1 5 8 3 1 6 8 10 6 13 5 2 2 5 7 4 3 7 13 9 11 15 13 6 9 17 8 1 3 9 22 10 6 9 7 13 11 21 6 0 9 6 4 1 3 6 3 1 5 6 3 0 3 6 5 0 4 14 10 2 4 5 4 5 5 6 4 3 5 7 4 3 8 6 2 2 4 5 2 2 5 5 2 8 17 7 2 3 9 17 10 3 6 5 5 8 8 4 1 5 11 9 5 22 28 7 2 4 7 4 1 5 12 11 4 8 7 25 6 6 10 5 3 5 7 38 8 4 4 5 9 20 39 14 29 30 100 3 37 12 6 2 3 32 7 2 13 7 4 1 5 7 19 2 3 6 3 0 3 5 3 0 3 6 3 0 3 5 3 1 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 1 2 4 4 2 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 5 7 4 3 3 6 8 11 8 12 9 16 19 38 31 9 5 8 3 2 4 7 4 1 4 5 3 2 4 6 4 2 5 5 4 10 34 44 13 5 6 7 3 3 5 4 1 2 4 4 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1; 1HNMR: 99 98 s 1H | 79 79 t 1H J 20 | 76 75 dt 1H J 20 71 | 75 74 m 2H | 74 72 m 5H | 49 48 s 1H | 29 28 ddd 1H J 53 79 156 | 28 27 ddd 1H J 52 79 154 | 24 23 ddd 1H J 53 80 139 | 22 21 ddd 1H J 52 78 137 | 15 15 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc(Cl)c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(/C=C/C#N)c3)c2F)[nH]1 | ir: 13 18 23 10 12 27 24 9 21 13 6 12 6 6 8 7 10 8 6 3 6 4 2 2 2 6 4 11 6 6 4 3 6 12 25 4 2 4 7 9 8 17 5 9 7 7 5 6 6 16 27 16 16 29 37 34 17 7 5 8 1 2 13 5 31 19 76 42 14 17 20 9 8 9 63 9 6 55 7 4 5 4 3 0 7 11 2 2 5 5 0 71 6 17 54 6 6 4 4 13 12 17 25 100 11 18 43 7 6 4 2 5 8 12 28 56 13 24 58 28 22 23 33 72 34 12 5 21 4 6 15 8 12 5 18 26 5 6 30 49 12 21 13 15 15 25 16 11 3 5 4 21 3 3 1 7 14 6 11 12 35 4 2 1 1 2 1 2 7 1 1 2 1 0 1 2 1 1 2 2 1 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 2 2 1 1 2 2 1 1 3 2 2 3 10 5 5 7 16 17 9 11 8 8 3 11 21 19 37 62 44 84 30 85 37 21 9 6 2 3 5 30 74 19 6 6 2 2 7 4 4 6 3 3 7 12 18 85 9 4 4 1 1 2 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1; 1HNMR: 86 85 t 1H J 67 | 73 72 t 1H J 22 | 72 71 m 3H | 71 70 m 2H | 63 62 d 1H J 136 | 49 48 ddd 2H J 8 36 66 | 29 28 q 2H J 62 | 14 13 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cl)cc(C(=O)CBr)cc1S(N)(=O)=O | ir: 6 17 6 3 2 1 1 1 2 1 0 1 1 1 3 4 5 2 1 1 1 1 1 1 1 1 2 1 1 0 0 1 1 1 3 5 1 1 0 1 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 3 23 11 2 2 8 3 1 0 2 2 2 4 3 2 5 7 7 18 8 11 11 18 72 32 29 7 25 9 4 1 3 2 3 2 5 4 4 3 4 4 3 2 3 3 1 2 1 2 2 6 5 7 6 22 13 17 6 5 5 3 2 2 2 3 6 3 1 1 1 1 1 1 1 1 4 9 4 2 2 12 1 14 2 1 1 0 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 2 1 1 1 2 1 1 1 4 1 3 7 3 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 10 43 32 17 7 8 100 50 15 11 5 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 d 1H J 22 | 80 80 d 1H J 22 | 72 72 s 2H | 47 47 s 2H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn2cc(-c3cc4ccc(Br)cc4oc3=O)nc2c(C)n1 | ir: 1 1 1 1 2 5 3 2 2 4 4 34 35 3 2 2 10 4 1 2 2 9 1 10 3 4 1 1 2 1 7 2 1 2 1 6 6 3 3 1 1 1 1 2 2 2 26 46 4 3 1 4 14 5 2 2 15 11 3 2 3 17 5 1 2 2 3 21 16 22 23 13 9 6 2 4 4 2 5 2 1 1 3 2 1 2 1 1 2 3 10 1 1 1 1 2 2 10 15 4 3 4 31 13 20 7 3 2 2 18 3 4 2 2 2 3 6 16 9 3 2 4 6 7 2 2 2 2 3 3 3 5 1 1 1 14 3 3 7 49 5 3 9 2 1 3 12 3 40 2 19 12 16 4 10 6 37 6 2 1 1 2 1 3 23 5 29 5 2 0 1 2 1 0 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 1 2 2 1 2 4 2 1 3 4 5 6 13 13 23 2 100 76 43 31 4 2 4 4 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 s 1H | 83 83 t 1H J 17 | 81 81 s 1H | 77 77 d 1H J 87 | 76 75 m 2H | 26 26 s 3H | 25 25 d 3H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N)cc4F)ncn3)CC2)CC1 | ir: 9 13 22 18 15 15 10 3 5 3 2 2 2 2 1 3 3 1 1 4 1 4 4 1 1 2 1 1 2 1 3 2 3 6 14 11 8 8 6 9 12 20 22 16 8 6 3 1 2 2 1 3 6 5 5 3 3 2 5 5 3 1 3 4 8 8 21 8 9 3 1 1 0 0 2 1 2 2 3 3 12 3 3 13 8 3 10 19 11 10 7 2 1 2 9 1 3 5 3 4 3 4 1 1 1 1 1 1 3 1 1 1 2 2 2 3 3 1 1 3 3 1 1 1 1 0 0 1 1 2 1 4 3 2 1 3 2 3 3 10 11 4 4 2 1 1 1 3 6 30 20 12 31 7 9 33 21 6 5 16 48 11 8 16 4 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 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 0 0 1 1 0 0 1 0 0 0 1 1 1 0 1 1 1 1 2 1 0 1 3 2 4 3 9 9 22 24 2 2 3 1 1 1 0 1 0 0 0 1 1 0 1 3 16 18 5 2 2 4 5 7 9 5 9 31 100 62 26 4 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 94 s 1H | 82 82 d 1H J 14 | 74 74 dd 1H J 48 82 | 68 67 dd 1H J 21 121 | 66 66 dd 1H J 22 82 | 62 61 d 1H J 14 | 44 44 s 2H | 38 37 ddd 2H J 52 80 130 | 34 33 ddd 2H J 53 80 131 | 27 27 m 5H | 26 26 m 4H | 24 23 s 2H | 19 18 ddt 2H J 54 80 119 | 16 15 ddt 2H J 54 81 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(N)cc(C(C)(C)C)cc1NS(=O)(=O)C(F)(F)F | ir: 6 3 9 3 12 9 2 3 0 15 0 1 1 1 1 1 9 1 1 3 1 2 2 2 2 1 1 2 1 1 1 1 1 1 2 13 2 1 1 3 3 1 1 2 5 4 1 1 1 2 1 3 1 3 10 0 8 3 1 3 1 4 3 1 1 2 5 10 13 13 4 3 3 2 1 1 1 1 3 1 1 1 1 0 1 25 3 2 1 3 0 0 1 1 0 1 2 10 1 6 6 1 1 1 1 33 1 1 2 1 0 4 5 4 2 1 4 2 1 3 4 3 2 1 4 6 2 1 2 3 1 1 2 1 1 0 1 0 0 1 1 1 2 1 1 1 0 1 1 1 1 1 2 7 26 3 1 1 1 1 8 1 1 3 11 2 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 2 3 2 2 6 5 2 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 5 17 1 1 1 0 0 2 3 100 4 4 6 24 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 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; 1HNMR: 71 71 d 1H J 22 | 65 65 d 1H J 22 | 38 38 s 3H | 37 36 s 2H | 14 13 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN(C(=O)COC)c1c(C)cccc1C | ir: 1 2 2 1 2 8 9 9 8 6 3 4 3 3 3 2 2 2 17 2 2 2 13 4 2 1 1 2 2 7 9 18 3 6 19 7 3 1 2 7 3 0 4 7 7 28 44 1 4 7 4 1 2 2 2 1 6 4 6 10 3 4 8 4 1 1 3 4 3 4 4 4 4 3 10 3 10 19 11 7 5 8 19 5 2 1 1 1 1 1 1 1 3 5 1 2 2 1 2 5 4 1 1 2 1 2 3 4 2 2 2 1 2 2 3 2 2 3 2 4 2 1 2 3 2 2 3 5 3 5 5 4 2 1 1 2 3 2 3 14 38 27 8 3 2 3 11 100 9 3 1 1 1 2 1 1 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 2 2 2 4 8 14 0 4 95 59 9 2 1 1 2 2 0 1 2 1 1 1 2 0 3 22 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 71 dd 1H J 73 84 | 71 71 d 2H J 79 | 43 42 d 2H J 26 | 41 41 s 2H | 34 33 s 3H | 27 27 t 1H J 26 | 23 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCCOc1nc(N)c2ncn(Cc3ccccc3)c2n1 | ir: 9 12 11 9 11 17 16 9 11 9 19 16 15 9 11 11 8 10 9 12 10 10 10 10 15 22 14 11 10 19 18 11 14 12 19 33 14 27 30 22 23 29 15 10 10 13 13 14 10 9 8 10 19 12 8 9 8 8 8 8 8 8 11 9 9 8 11 16 19 11 10 11 8 9 19 22 12 12 11 8 16 12 9 7 8 8 8 15 18 56 12 16 8 22 16 14 9 11 25 10 16 13 7 8 8 8 7 7 9 9 9 22 21 28 16 15 11 11 10 9 13 13 21 33 16 9 8 11 10 14 12 10 10 13 27 14 11 9 8 7 7 12 17 12 16 20 14 9 10 8 8 10 11 16 11 8 8 7 7 8 8 7 12 15 8 11 8 0 50 3 7 9 7 6 7 8 7 6 7 8 7 7 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 11 9 9 12 11 11 13 8 9 12 10 13 12 34 35 26 20 58 32 38 16 9 10 9 9 8 11 10 7 7 9 11 17 30 8 5 9 11 4 13 100 10 10 9 6 6 8 8 7 7 8 8 7 7 9 7 7 10 9 8 7 7 8 7 7 7 8 7 6 7 8 7 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 80 80 t 1H J 9 | 73 72 m 3H | 72 71 ddq 2H J 8 15 59 | 70 70 s 2H | 56 55 q 2H J 9 | 45 44 t 2H J 59 | 38 38 t 2H J 59 | 36 35 q 2H J 62 | 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. |
Cc1nc2c3c(ccc2o1)C(C)N(C(=O)c1cc2ncc(Br)cn2n1)CC3 | ir: 3 3 1 2 1 5 22 5 1 1 1 1 2 3 1 1 1 3 4 11 8 55 6 6 4 3 8 6 6 2 1 2 1 2 6 10 3 1 1 1 1 1 1 2 1 1 2 15 4 9 9 3 2 15 17 1 7 3 1 0 2 3 3 2 3 14 6 13 9 7 4 8 14 5 23 22 2 3 1 1 1 1 0 0 1 3 4 10 1 1 2 3 2 7 7 1 8 3 2 4 12 100 15 3 0 4 4 1 1 1 1 2 2 2 4 4 4 4 3 8 14 34 59 27 3 5 4 21 33 63 18 2 7 11 3 3 3 1 44 5 1 14 11 10 1 1 1 1 1 1 1 17 17 4 1 4 5 1 1 2 7 24 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 2 3 1 2 2 3 2 3 4 20 6 4 26 8 17 13 26 6 2 1 1 2 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 0 0; 1HNMR: 99 98 d 1H J 13 | 88 88 d 1H J 13 | 74 74 d 1H J 92 | 73 72 m 1H | 70 69 s 1H | 51 50 m 1H | 42 41 ddd 1H J 44 68 119 | 41 40 ddd 1H J 42 67 119 | 32 30 qdd 2H J 44 68 170 | 26 26 s 2H | 14 14 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(NC(=O)N3CCCC3)c1)N2 | ir: 7 1 0 1 8 15 4 18 9 15 4 2 1 1 1 5 1 1 1 1 5 5 2 3 2 5 2 2 1 2 1 5 3 2 5 2 8 7 2 23 35 8 3 3 2 3 6 10 9 9 3 2 1 3 19 16 1 0 3 1 1 1 2 4 1 1 6 12 4 4 1 3 2 2 2 2 1 1 1 1 4 4 2 3 2 0 1 1 2 9 10 22 6 8 3 1 1 1 2 1 2 1 9 4 10 18 8 4 2 4 3 11 7 5 4 3 10 7 4 3 2 4 5 4 7 5 3 3 6 3 3 7 3 9 2 1 1 0 9 9 4 10 8 8 17 6 9 24 4 5 3 7 49 100 12 5 12 26 2 0 1 3 17 14 5 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 1 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 3 2 3 2 1 2 2 5 11 9 14 75 26 2 2 3 1 2 3 2 1 1 1 2 1 1 1 1 1 1 2 5 15 13 16 72 51 15 7 4 2 1 1 1 1 2 3 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 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; 1HNMR: 84 84 s 1H | 79 78 dd 1H J 20 88 | 78 78 dt 1H J 9 20 | 75 74 m 2H | 74 73 dd 1H J 70 78 | 72 71 ddt 1H J 9 20 72 | 70 70 d 1H J 89 | 47 47 m 1H | 44 44 q 2H J 64 | 42 41 d 1H J 78 | 36 35 m 4H | 29 29 dd 1H J 10 146 | 28 27 dd 1H J 7 147 | 20 19 m 4H | 14 14 t 3H J 64 | 11 10 d 3H J 15 | 10 10 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2cnc(N)c(Br)c2)ccc1OCCN1CCCC1 | ir: 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 1 2 5 4 2 2 1 0 1 1 0 1 1 0 1 1 1 0 1 2 1 1 1 1 0 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 2 1 0 0 1 1 2 1 1 0 0 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 1 0 0 1 0 1 1 1 0 1 1 1 1 0 1 0 1 1 0 0 0 1 0 0 0 0 0 1 0 1 2 1 2 4 1 0 3 2 6 14 6 3 1 1 0 3 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 2 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 5 0 0 0 0 0 0 0 0 1 1 7 100 4 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 18 | 80 79 d 1H J 16 | 74 73 m 2H | 69 69 d 1H J 84 | 55 54 s 2H | 42 41 m 2H | 39 38 s 2H | 32 31 m 4H | 30 30 t 2H J 59 | 20 19 p 4H J 21 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H]1C(=O)N(O)[C@@H]1COC(N)=O | ir: 13 7 7 8 8 5 4 8 9 7 5 6 2 9 5 43 26 9 46 23 6 34 18 15 8 14 13 10 3 23 73 21 10 13 6 5 7 3 4 3 3 2 2 2 2 3 8 13 14 5 5 3 2 3 2 2 3 2 2 2 3 8 4 4 2 3 8 9 4 3 3 2 3 4 12 4 6 5 9 12 9 4 3 16 7 4 1 2 3 6 58 17 12 7 0 11 84 5 8 7 2 2 4 2 2 2 2 2 2 2 4 4 7 4 6 7 8 10 6 5 2 5 3 2 2 2 4 3 4 10 54 9 27 10 6 3 3 2 2 2 2 6 3 1 3 8 35 100 74 55 44 21 6 3 4 12 33 29 31 7 4 2 2 2 2 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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 2 1 2 2 1 2 2 2 2 2 2 4 5 2 2 3 3 4 4 2 4 3 15 6 7 22 7 3 2 2 3 2 3 4 2 5 66 16 5 2 1 2 5 9 3 13 8 6 3 3 3 7 19 65 9 3 5 7 52 17 24 3 3 3 2 3 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 89 88 s 1H | 64 63 d 1H J 77 | 49 48 tt 1H J 11 78 | 47 46 s 2H | 45 45 ddd 1H J 9 60 116 | 43 42 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. |
O=C(Nc1ccccc1)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CN5CCCC5)n4)cc23)c1 | ir: 31 11 0 5 7 6 5 2 9 9 5 4 3 8 8 5 5 6 3 5 3 2 2 3 3 3 8 7 8 4 6 10 13 27 99 12 9 7 5 14 27 19 10 10 8 12 8 12 27 8 4 8 11 44 8 6 2 1 2 3 3 11 3 4 4 5 11 60 70 21 8 5 3 8 8 10 26 12 46 11 6 4 3 15 12 6 6 7 6 8 5 8 8 3 3 5 18 18 17 18 10 4 10 75 6 8 25 17 10 5 28 21 23 9 45 6 2 14 5 19 5 6 1 8 16 15 23 12 6 6 17 26 57 9 29 68 35 17 13 9 3 10 6 20 13 18 14 2 51 15 14 10 12 11 6 1 44 3 19 0 23 5 5 5 2 2 1 1 3 1 1 0 1 1 0 1 0 0 1 1 0 1 0 1 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 2 1 1 1 1 0 0 2 1 2 2 4 4 4 12 16 10 7 6 10 7 7 9 23 36 10 78 100 72 13 18 4 3 7 3 8 8 21 47 77 24 19 4 4 2 5 3 5 7 7 19 47 34 29 10 14 8 3 2 1 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 85 84 t 1H J 21 | 83 83 d 1H J 25 | 81 80 dd 1H J 24 103 | 80 79 ddd 1H J 13 22 79 | 79 78 ddd 1H J 13 21 88 | 78 77 m 2H | 77 77 m 2H | 74 73 m 2H | 72 71 tt 1H J 13 69 | 42 42 s 2H | 31 30 ddd 5H J 12 27 41 | 19 18 p 5H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CCC(=O)c2scc(CC(C)C)c2C)cc(C)c1O | ir: 6 5 7 5 5 9 7 7 10 6 4 6 8 6 8 7 5 7 6 4 4 2 5 5 2 2 2 3 3 3 3 8 10 13 10 10 5 4 5 8 6 4 4 3 4 10 20 7 6 9 3 5 7 3 5 8 14 19 15 8 7 12 19 10 7 4 8 12 7 9 8 14 10 4 6 5 4 5 3 4 3 4 18 100 36 5 7 5 1 0 9 23 75 15 3 3 3 3 3 5 3 8 23 20 6 6 4 8 22 5 8 6 3 5 5 8 5 5 7 7 7 5 6 6 10 3 4 4 6 7 4 4 2 2 6 7 10 4 24 5 6 32 32 6 4 4 6 87 55 4 3 2 2 2 2 2 3 2 2 2 2 3 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 2 2 2 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 2 2 2 2 2 2 2 2 2 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 6 3 3 5 5 5 5 3 3 5 4 4 8 13 13 11 26 7 14 19 15 10 10 5 5 15 12 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 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1; 1HNMR: 70 69 d 1H J 9 | 68 67 d 2H J 10 | 50 49 s 1H | 33 32 t 2H J 77 | 29 28 tt 2H J 9 78 | 26 26 dd 2H J 9 69 | 25 25 s 2H | 22 22 s 6H | 19 18 dp 1H J 69 139 | 9 9 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cn2c(-c3ccccc3)nc(Cl)c2CC(=O)O)ccc1OCc1ccccc1 | ir: 2 2 2 2 1 1 0 2 1 1 1 2 2 1 1 0 0 1 1 0 1 0 1 1 1 0 0 0 0 1 4 5 6 9 1 1 3 2 3 21 9 6 2 1 2 1 2 1 2 3 2 1 1 1 1 11 3 1 0 1 1 1 0 1 2 2 1 5 4 6 1 2 0 0 1 1 1 1 3 1 0 1 1 1 1 9 8 2 5 7 1 1 1 2 1 0 0 3 0 4 2 2 1 0 1 0 0 0 1 2 0 0 1 2 2 1 1 1 3 6 3 4 1 2 3 1 1 2 4 8 2 2 1 1 1 26 4 1 1 0 1 0 4 12 8 6 1 1 1 4 4 2 12 1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 3 2 1 1 1 3 2 2 2 7 12 2 13 26 12 7 3 5 0 2 5 100 36 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 2H | 75 75 m 1H | 74 73 m 4H | 73 73 ddt 1H J 15 60 78 | 71 71 m 1H | 70 70 ddt 1H J 9 20 78 | 67 67 d 1H J 77 | 54 54 t 2H J 9 | 51 50 t 2H J 8 | 38 38 s 2H | 22 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncc(F)c(Nc2ccc3c(c2)OCCO3)n1 | ir: 16 12 11 16 21 13 9 12 10 10 13 10 10 14 10 12 40 26 18 13 13 14 15 14 14 28 10 11 14 21 24 15 11 10 9 10 10 9 9 9 7 8 10 9 9 11 12 13 10 12 11 18 23 42 46 50 47 27 12 17 12 9 11 9 12 13 11 14 20 11 10 19 12 9 9 9 8 8 8 9 8 9 8 8 8 8 9 11 9 12 18 8 9 11 24 11 9 8 8 8 7 8 8 10 15 8 14 42 35 11 8 13 12 8 9 8 8 9 8 8 10 16 7 10 10 9 9 10 12 18 12 9 8 8 8 8 9 10 13 19 12 12 12 20 24 38 74 87 26 30 25 16 61 68 32 36 61 54 31 0 7 12 9 10 13 13 8 6 8 9 8 6 8 9 7 6 8 9 8 7 8 9 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 8 8 7 7 7 8 7 7 8 8 8 8 8 8 7 7 8 8 7 7 8 8 7 8 8 9 8 8 8 8 7 8 16 13 12 14 14 30 10 11 12 8 8 8 8 8 8 8 8 8 7 10 9 11 32 33 17 14 19 18 17 100 62 14 9 11 24 43 22 9 9 10 8 8 7 8 8 7 7 7 7 7 7 8 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 85 85 d 1H J 24 | 80 79 d 1H J 141 | 75 74 d 1H J 22 | 72 72 dd 1H J 21 87 | 68 68 d 1H J 88 | 62 62 s 2H | 43 42 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2ncc3c(c2c1)CC(N1CCC(NC(=O)OC(C)(C)C)CC1)CO3 | ir: 14 15 9 5 7 6 8 7 14 9 4 3 2 3 5 5 3 2 1 16 4 8 4 5 4 5 13 43 52 32 10 10 3 13 2 6 5 9 2 2 1 3 1 1 9 7 5 2 2 28 1 2 4 1 5 21 8 67 8 4 6 10 7 14 14 3 3 13 12 12 4 5 12 8 2 3 6 1 5 2 3 13 6 4 12 10 7 4 26 4 4 2 2 5 23 14 5 4 7 18 7 12 6 4 5 7 5 10 13 8 8 4 2 7 3 6 7 4 7 5 4 8 3 4 3 6 5 11 33 20 30 7 5 6 3 4 4 2 2 2 1 2 3 4 21 86 49 12 29 100 67 24 3 2 2 6 25 10 4 4 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 1 1 0 0 0 1 1 0 0 1 1 0 0 0 1 0 1 1 1 0 0 1 1 1 1 1 2 2 2 6 2 3 5 5 5 4 2 4 6 5 13 16 47 19 10 42 47 6 5 2 1 0 1 2 1 1 2 4 2 1 1 1 1 1 1 2 3 7 14 38 53 9 11 3 2 2 1 3 1 1 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 82 82 s 1H | 79 79 d 1H J 83 | 73 72 dd 1H J 27 82 | 72 72 d 1H J 27 | 45 45 dd 1H J 49 104 | 45 44 d 1H J 71 | 42 42 dd 1H J 49 104 | 40 39 dd 1H J 71 154 | 39 38 s 3H | 37 36 dp 1H J 48 71 | 35 34 dd 1H J 72 153 | 33 32 tt 1H J 48 71 | 29 28 ddd 2H J 59 86 126 | 27 26 ddd 2H J 59 86 126 | 20 19 m 2H | 17 16 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)CSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1OC | ir: 5 4 1 6 4 2 3 4 4 6 27 10 4 2 1 3 4 4 1 4 4 4 4 8 7 2 3 4 19 8 7 5 9 5 2 8 6 6 7 19 23 21 29 31 11 4 2 3 3 3 2 3 10 3 3 4 3 1 2 3 2 1 6 11 12 4 2 3 4 9 6 3 5 3 2 4 4 2 14 10 3 2 7 3 100 32 15 5 0 1 3 3 0 1 3 2 1 6 10 6 3 10 4 2 3 2 3 5 3 24 10 7 9 11 10 3 0 7 8 8 10 25 28 7 1 5 4 4 9 7 4 2 5 10 27 21 13 8 8 1 1 11 17 3 11 3 8 3 2 6 43 4 1 3 2 0 1 3 2 0 2 15 2 1 1 3 2 0 1 2 1 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 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 4 2 2 2 3 3 0 6 6 12 7 25 29 23 14 6 3 2 1 4 4 2 1 1 2 1 1 2 3 2 1 2 2 1 1 2 3 3 8 52 30 12 13 5 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 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 89 88 s 1H | 81 81 dd 1H J 15 78 | 80 79 m 2H | 77 77 m 2H | 76 75 m 1H | 76 75 s 1H | 75 74 m 3H | 39 39 s 2H | 38 37 d 5H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)n1c(OS(=O)(=O)C(F)(F)F)cc2nc(Cl)ccc21 | ir: 1 2 3 2 3 3 13 4 2 4 1 2 2 1 2 2 4 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 6 1 1 1 1 2 1 3 7 4 2 7 4 2 4 5 4 10 2 2 1 1 1 1 2 1 1 1 2 1 1 2 15 2 2 2 4 3 3 4 1 1 1 1 0 1 1 0 100 2 1 1 3 0 1 1 1 0 1 2 12 3 1 1 1 1 1 4 2 1 1 1 1 1 1 1 1 2 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 2 1 0 6 3 3 1 1 1 1 1 1 1 1 1 1 3 1 1 4 25 2 2 1 2 5 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 2 3 4 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 d 1H J 82 | 74 74 d 1H J 79 | 63 63 s 1H | 44 43 q 2H J 59 | 14 14 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)C(C)(C)C(Br)CC(Cl)(Cl)Cl | ir: 5 10 11 11 0 9 7 5 8 16 13 17 7 8 24 54 13 17 11 12 5 6 7 10 7 12 8 14 26 10 11 8 4 6 8 3 7 12 7 4 4 7 8 6 6 9 7 6 7 9 6 2 6 7 6 4 6 9 5 5 31 17 6 10 21 21 10 4 9 33 20 13 38 51 27 25 100 64 26 8 8 8 6 5 6 6 5 22 19 11 5 10 15 23 13 6 11 16 11 14 15 21 47 33 17 14 8 8 10 10 23 10 88 32 19 17 33 29 41 29 55 23 34 33 63 55 27 18 11 35 25 18 25 15 13 16 18 10 6 8 14 25 11 59 25 41 56 40 11 4 5 7 6 3 4 7 5 2 4 7 5 2 3 7 5 1 4 7 4 2 4 7 4 1 4 6 4 1 4 7 3 1 5 6 3 2 5 6 3 2 5 6 3 2 5 5 3 3 5 5 3 3 5 5 2 3 5 5 2 3 6 5 2 3 6 5 2 3 6 4 2 4 6 4 1 4 6 4 1 4 7 4 1 5 6 3 2 4 6 3 2 4 6 4 2 5 6 3 3 6 6 3 2 6 6 3 3 5 6 3 4 6 5 3 4 7 5 3 6 21 12 22 8 18 9 7 18 11 11 36 33 40 52 57 55 55 23 6 14 9 6 6 7 7 5 4 4 6 5 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 6 4 2 4 6 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 4 3 3 5 4 3 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 5; 1HNMR: 44 43 tdd 1H J 16 31 82 | 42 41 p 2H J 64 | 34 33 m 1H | 31 30 m 1H | 26 25 qdt 1H J 15 29 85 | 13 12 t 3H J 63 | 11 11 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)C(F)(F)F | ir: 10 20 8 4 8 7 10 4 2 8 8 7 5 12 10 4 2 12 8 3 11 6 5 2 3 4 8 8 3 5 7 3 4 6 11 4 2 6 5 4 12 7 4 1 3 7 4 1 7 6 7 4 5 8 5 40 5 12 5 2 4 8 6 5 11 24 20 29 28 12 4 5 11 14 11 2 5 7 9 13 41 33 26 31 33 32 17 37 55 29 9 31 22 13 10 13 23 49 21 15 11 24 100 44 12 19 10 6 8 9 5 23 13 12 4 5 7 5 2 6 7 4 3 12 10 9 5 18 6 8 7 13 9 3 1 4 5 1 2 24 4 2 2 4 4 2 3 4 9 17 6 11 8 13 8 7 5 0 2 7 5 7 16 5 3 1 3 5 3 0 3 6 3 0 3 5 3 1 3 5 3 1 10 5 2 1 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 3 5 3 0 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 5 2 1 4 4 2 1 4 5 2 2 5 4 2 2 4 4 2 2 4 4 2 2 5 5 2 4 8 6 5 12 6 4 4 4 12 18 17 36 11 25 15 29 21 10 5 13 8 17 75 14 10 4 1 5 5 2 3 5 7 3 4 5 5 2 2 5 4 2 2 5 4 3 2 4 4 2 2 4 4 1 2 5 4 1 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4; 1HNMR: 76 75 d 1H J 83 | 70 69 d 1H J 22 | 68 67 dd 1H J 22 82 | 45 44 q 1H J 33 | 40 39 m 1H | 36 35 ddd 1H J 20 38 125 | 35 34 ddt 1H J 19 37 125 | 23 23 m 1H | 21 20 dtt 1H J 21 41 122 | 13 12 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(NCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl)c1cc(Cl)ccc1Cl | ir: 4 2 2 2 1 5 1 4 3 3 1 1 3 15 9 1 1 1 2 2 0 1 1 1 0 0 0 1 0 0 1 2 5 3 2 7 2 1 0 1 1 1 3 4 7 3 2 1 0 1 6 1 2 5 9 1 2 11 1 1 1 1 1 1 6 3 4 11 9 2 0 1 2 3 5 0 1 2 1 6 1 1 3 1 2 5 1 1 100 13 4 5 5 2 2 1 0 1 5 1 2 2 1 1 1 0 1 1 0 11 46 7 2 2 1 1 0 1 1 1 0 2 1 2 1 1 1 0 0 0 1 1 1 0 3 0 1 0 7 3 0 1 2 0 0 1 1 3 1 2 2 0 2 2 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 2 1 1 4 11 4 26 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 1 7 15 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; 1HNMR: 82 82 dt 1H J 8 17 | 79 79 d 1H J 21 | 78 78 d 1H J 16 | 77 76 dd 1H J 20 71 | 76 76 d 1H J 72 | 73 73 d 1H J 21 | 72 72 dd 1H J 20 84 | 71 71 d 1H J 84 | 65 64 t 1H J 66 | 49 48 dd 1H J 9 155 | 46 46 dd 1H J 9 155 | 45 45 s 1H | 40 39 dd 1H J 66 145 | 38 37 dd 1H J 66 147 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc(Br)c2c(c1O)c(Cl)c(Cl)n2CCC(C)C | ir: 1 2 5 2 2 3 2 2 2 2 3 3 4 4 3 5 5 6 2 13 22 24 33 100 27 8 3 14 3 4 5 5 3 3 5 2 2 2 2 2 4 3 2 4 2 2 2 2 2 1 2 2 2 1 8 2 3 1 3 2 3 2 2 4 2 2 2 2 2 1 2 2 2 2 6 4 6 4 3 11 4 3 3 4 4 5 2 3 3 8 7 3 1 2 3 2 3 3 3 3 9 92 21 7 1 11 6 3 2 5 19 5 0 40 11 3 3 3 5 3 4 2 2 3 5 2 1 2 2 8 2 2 2 1 1 2 4 1 1 2 2 3 2 3 3 2 2 2 2 19 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 2 2 2 2 2 1 2 1 2 2 2 1 1 1 1 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 1 2 2 3 2 2 2 5 2 4 3 2 2 3 3 3 5 6 2 5 3 2 5 5 10 42 65 7 6 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 44 44 q 2H J 64 | 42 41 m 2H | 17 16 m 3H | 14 13 t 3H J 64 | 10 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc(-c2nc(Cl)c(C=O)n2Cc2ccccc2)cc1 | ir: 1 5 7 3 0 7 6 3 2 4 5 4 1 6 7 5 5 5 5 2 2 7 7 4 3 5 4 2 4 11 6 3 3 6 4 6 7 24 75 36 6 9 6 6 6 7 4 2 5 8 5 2 4 8 2 3 47 18 9 3 5 5 2 1 4 5 4 4 10 19 4 5 5 6 3 2 4 7 4 4 5 6 2 1 4 4 1 1 12 8 2 3 8 14 6 5 9 8 16 11 5 4 6 4 11 8 6 5 6 4 0 3 5 4 3 9 7 6 5 8 12 9 0 6 7 4 7 13 7 6 8 8 9 9 28 20 18 2 1 4 5 3 7 8 6 5 4 7 4 2 4 9 10 10 7 7 5 2 3 5 3 0 2 5 3 2 4 4 3 0 2 4 2 1 3 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 1 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 2 2 5 4 3 2 5 4 2 4 6 5 2 5 4 12 6 20 19 64 100 49 21 21 2 9 10 4 2 5 5 2 1 3 5 2 1 3 4 2 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 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4; 1HNMR: 100 99 s 1H | 79 78 m 2H | 73 72 m 3H | 72 72 m 2H | 68 67 m 2H | 56 56 d 2H J 9 | 29 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1onc(-c2ccc(F)cn2)c1CCc1ncc(C(=O)NCCO)s1 | ir: 4 3 3 4 4 16 10 3 5 3 3 3 5 4 11 4 4 5 9 3 1 15 13 8 6 3 1 2 12 3 2 3 14 15 34 14 29 12 14 2 6 2 2 3 2 2 3 1 2 1 2 6 2 7 19 5 2 2 3 7 1 3 2 2 3 3 3 5 5 7 2 4 2 1 2 0 1 2 0 0 1 2 3 3 1 3 3 5 8 4 3 8 6 7 4 23 19 6 9 5 12 6 4 3 7 3 3 1 1 9 1 6 3 4 2 2 2 3 4 7 4 11 7 13 4 7 19 5 11 8 5 2 3 4 1 1 1 2 2 5 22 3 6 27 69 11 17 44 39 10 5 8 4 2 0 1 1 1 1 2 4 2 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 2 2 4 2 1 2 1 1 1 5 4 11 9 5 11 20 12 14 51 100 71 23 5 3 6 2 1 1 2 1 1 1 3 3 2 4 6 13 12 73 14 6 4 5 2 1 1 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 86 85 dd 1H J 19 140 | 84 83 s 1H | 78 78 dd 1H J 46 86 | 76 75 ddd 1H J 19 86 103 | 75 74 t 1H J 51 | 51 51 t 1H J 57 | 36 36 dt 2H J 47 58 | 34 33 q 2H J 47 | 32 32 m 2H | 32 31 m 2H | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(OCC)C(O)c1cccc(Br)c1 | ir: 3 4 4 5 6 5 2 4 6 2 1 4 4 3 3 3 4 1 2 3 3 2 4 4 7 3 1 2 3 4 20 26 8 3 4 3 2 1 1 3 3 1 8 14 8 7 13 18 18 14 5 4 2 1 2 4 3 3 3 4 2 0 4 8 10 2 8 14 6 6 6 8 12 5 10 11 5 4 3 5 3 2 2 8 9 13 11 35 100 39 10 7 4 2 5 8 2 2 6 2 1 1 3 2 1 1 3 2 1 2 5 13 7 4 4 4 4 6 13 4 6 4 4 3 3 5 17 11 3 3 3 1 0 2 3 1 0 2 3 9 9 7 3 1 1 3 2 0 1 3 2 2 3 8 13 1 1 3 2 0 2 3 2 1 1 3 1 0 1 2 1 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 3 4 3 2 1 2 3 2 3 2 4 3 2 4 14 9 5 17 86 15 4 6 6 3 0 9 49 11 3 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 75 75 m 1H | 74 74 dt 1H J 21 72 | 73 73 m 2H | 47 47 m 1H | 42 40 m 4H | 28 28 d 1H J 77 | 11 11 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)CCC(=O)Cl | ir: 1 13 17 9 5 12 8 12 9 18 23 12 8 7 8 3 3 5 4 6 7 7 6 3 1 5 3 1 1 3 2 2 2 3 6 3 2 4 4 3 3 5 2 1 2 4 3 2 4 23 19 35 9 8 5 3 7 15 8 1 5 8 10 5 7 14 15 12 14 20 15 7 5 5 3 0 4 4 2 4 8 8 10 5 14 5 4 2 6 7 5 3 4 3 1 2 4 3 1 2 4 3 1 3 4 3 2 2 5 5 1 7 10 11 11 19 15 31 47 40 26 21 14 24 22 38 21 12 21 14 14 20 17 17 9 25 29 40 40 43 58 14 100 14 5 3 5 6 4 1 2 3 3 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 2 1 3 3 1 1 3 3 2 2 3 3 6 4 9 5 6 9 13 10 10 10 6 6 5 8 9 10 37 20 39 11 5 6 8 5 1 3 5 2 2 3 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 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 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 2 2 0 1 3 2 0 1 3 2 0 1 3; 1HNMR: 31 30 t 2H J 72 | 29 28 t 2H J 72 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(=O)O)ccc1Cl | ir: 2 2 2 3 3 3 3 6 4 5 5 8 7 7 2 4 5 6 15 21 23 79 86 18 0 7 4 2 2 6 4 2 4 4 3 1 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 2 3 6 18 9 2 3 2 1 2 4 3 1 8 7 8 3 15 17 3 3 3 3 7 4 69 25 42 40 6 3 2 3 3 6 5 8 8 4 3 4 3 2 2 2 2 3 7 8 3 2 2 2 2 2 1 2 2 2 2 2 3 4 17 15 9 4 4 4 4 3 3 4 5 5 7 10 35 5 4 2 2 2 2 2 2 3 3 3 8 4 11 100 9 1 2 3 3 3 14 7 3 2 2 5 3 1 2 2 2 1 3 3 2 1 2 2 2 1 2 2 2 1 2 3 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 5 5 2 27 33 17 7 4 2 3 3 2 1 6 34 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 78 77 dd 1H J 21 83 | 75 75 d 1H J 84 | 75 74 d 1H J 20 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(CC(=O)O)c2ccccc2c(=O)n1OCc1ccc(Cl)c(Cl)c1 | ir: 4 1 4 1 1 2 1 4 2 6 11 6 2 6 6 4 4 6 5 15 26 30 45 30 10 8 4 2 3 4 27 16 4 5 2 7 4 6 2 0 1 6 59 5 6 4 9 7 2 2 4 3 8 23 6 1 2 1 1 2 3 1 1 0 1 2 6 2 3 7 5 1 1 1 3 3 6 12 58 26 13 10 5 2 3 4 5 3 2 1 4 12 5 2 3 1 1 2 6 1 2 3 2 1 1 1 1 2 1 10 1 1 1 1 1 1 1 2 2 2 8 10 11 11 11 4 5 3 4 6 6 1 3 2 5 2 5 8 9 3 3 19 5 30 7 6 2 4 16 30 2 2 2 2 2 4 1 3 16 5 3 1 6 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 1 0 1 2 2 1 2 2 1 0 1 8 4 3 26 49 19 16 4 3 2 2 2 6 7 100 6 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 ddd 1H J 8 16 75 | 77 77 m 2H | 74 74 m 2H | 73 73 d 1H J 81 | 72 71 ddd 1H J 10 21 81 | 49 49 t 2H J 9 | 39 38 q 2H J 9 | 24 23 t 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cl)cc1Oc1ccc(S(C)(=O)=O)cc1Cl | ir: 3 4 2 2 3 2 7 3 5 5 9 5 3 4 6 1 4 6 4 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 6 5 25 4 2 1 3 2 3 1 1 1 1 0 1 3 2 4 9 100 13 29 5 1 3 11 4 2 3 10 10 35 26 16 18 3 2 2 1 1 2 1 3 3 3 4 6 29 7 8 27 21 27 17 9 4 3 1 1 1 1 2 2 3 6 5 5 1 2 1 3 5 5 2 1 1 1 1 1 1 1 1 4 3 3 3 7 11 5 28 0 2 2 1 0 1 1 0 0 1 1 1 1 1 1 2 11 2 5 4 1 1 2 3 6 29 4 4 15 2 1 1 1 1 1 1 4 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 2 3 17 40 13 11 8 47 24 8 4 3 1 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 77 m 2H | 71 71 d 1H J 89 | 71 70 dd 1H J 21 85 | 70 69 d 1H J 21 | 69 69 d 1H J 86 | 39 39 s 3H | 33 33 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)N[C@@H]1CCCC[C@H]1OCc1ccccc1 | ir: 2 2 1 1 1 1 1 1 1 1 1 2 2 2 2 4 3 3 1 1 1 3 3 2 3 2 1 1 1 2 5 2 2 3 3 1 4 13 16 22 38 14 2 4 1 2 2 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 2 1 2 3 4 2 1 1 2 3 2 2 3 1 2 2 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 2 3 2 2 2 1 3 3 2 2 2 1 1 2 2 2 2 1 2 3 3 2 2 1 1 1 1 3 8 3 2 1 1 1 1 8 6 3 7 14 2 3 8 2 3 2 2 2 0 2 8 100 13 4 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 2 2 2 2 4 5 3 2 5 7 4 1 1 1 1 1 1 1 1 1 2 2 1 2 2 30 2 2 1 1 2 7 12 5 4 3 4 4 43 29 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 6H | 58 58 d 1H J 94 | 54 54 s 2H | 45 45 m 1H | 45 44 m 1H | 38 37 m 1H | 37 36 m 1H | 19 17 m 2H | 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. |
CCOc1nn2c(N)nnc2cc1C(=O)N(CC)CC | ir: 7 6 5 2 3 2 3 2 0 2 4 7 8 4 2 2 4 6 2 6 3 2 4 1 1 1 1 2 2 1 1 2 1 0 1 1 1 2 2 4 3 9 9 3 2 1 1 1 1 2 1 1 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 3 8 1 1 0 1 0 1 2 1 2 2 1 1 1 0 1 1 0 1 1 0 0 1 1 2 0 1 0 1 7 1 1 1 1 1 2 2 1 1 2 2 2 3 5 1 4 3 3 7 1 5 1 1 1 1 1 2 2 1 1 1 10 1 1 1 19 5 1 1 1 4 2 1 3 51 2 17 6 2 1 1 1 1 1 0 0 1 0 0 0 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 1 1 1 0 1 2 1 0 1 4 3 1 1 2 3 4 2 1 1 0 0 1 0 0 1 1 0 0 1 2 1 8 26 0 2 1 0 0 1 1 0 1 2 9 100 0 1 1 1 1 1 1 1 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 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 s 1H | 62 61 s 2H | 44 44 q 2H J 62 | 34 33 q 4H J 73 | 14 14 t 3H J 62 | 12 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCCCCN(c1ccccn1)c1ccc(-c2ccc(F)cc2)cn1)NO | ir: 5 4 3 13 9 4 2 2 2 1 4 4 5 3 4 6 4 5 13 12 13 7 4 4 2 3 4 3 8 12 4 8 8 9 5 7 11 24 6 18 4 9 5 3 3 2 5 3 2 6 9 0 17 77 23 36 6 6 10 7 2 2 2 4 5 3 4 3 7 11 11 13 3 4 2 4 2 2 6 4 10 9 11 3 1 1 4 4 1 2 7 7 17 10 20 17 23 9 8 10 29 8 6 13 2 4 4 4 1 4 1 2 2 3 5 6 5 8 8 11 5 5 3 4 1 2 2 2 3 1 2 1 2 3 5 7 7 6 3 3 16 25 65 14 3 41 29 17 42 13 9 13 6 7 14 0 2 12 67 41 3 2 2 5 11 2 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 1 1 1 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 1 2 2 2 1 2 5 3 4 2 2 3 6 5 4 12 11 10 9 17 85 100 24 9 2 17 19 71 83 68 35 16 12 9 6 8 6 3 5 5 8 8 25 26 38 9 6 3 5 1 2 2 2 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 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 98 97 d 1H J 33 | 88 88 d 1H J 33 | 86 85 d 1H J 19 | 84 84 dd 1H J 17 45 | 79 78 dd 1H J 19 74 | 76 75 td 1H J 16 71 | 75 75 m 2H | 74 74 dd 1H J 14 69 | 72 71 m 3H | 68 67 d 1H J 75 | 41 41 t 2H J 78 | 20 19 t 2H J 86 | 18 17 tt 2H J 67 78 | 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. |
CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN1CCC[C@H]1C(=O)N2 | ir: 3 6 5 7 8 7 3 4 4 4 11 6 8 4 5 6 5 2 3 4 4 3 5 3 2 3 3 6 1 3 1 1 2 6 5 3 10 12 87 51 27 30 5 1 1 2 14 15 2 2 1 1 1 2 2 2 6 3 5 5 2 3 7 3 5 5 4 1 1 2 3 5 2 1 1 1 1 1 2 5 6 17 34 26 3 2 4 3 11 4 5 7 3 2 2 14 7 3 2 4 5 7 9 9 2 3 10 18 8 7 12 7 5 4 4 3 4 4 5 9 4 8 12 13 5 3 2 4 3 4 4 5 5 3 3 5 5 11 36 4 4 1 1 2 2 0 5 49 49 2 3 4 24 100 62 21 4 11 14 1 1 2 1 0 1 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 2 2 2 3 1 3 5 3 4 12 22 15 10 11 5 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 8 12 25 27 13 9 10 5 5 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 92 s 1H | 85 84 d 1H J 17 | 81 81 dt 1H J 9 17 | 77 76 d 1H J 157 | 64 64 d 1H J 157 | 42 41 dd 1H J 9 159 | 40 39 dd 1H J 9 159 | 38 38 ddt 1H J 18 33 49 | 31 30 ddd 1H J 32 49 121 | 30 29 dddd 1H J 19 33 50 122 | 23 22 dddd 1H J 31 52 70 153 | 21 21 m 1H | 20 18 m 3H | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2csc(N)n2)s1 | ir: 23 17 21 14 26 71 25 11 18 12 7 9 28 16 7 12 13 7 16 11 10 11 13 7 4 8 9 6 10 5 8 12 6 15 8 6 9 9 6 9 6 1 8 7 7 2 4 5 8 4 3 2 5 4 5 4 4 3 22 19 4 3 4 5 2 1 3 8 9 3 4 4 4 3 4 11 8 5 7 8 5 6 8 9 12 3 7 9 12 15 12 8 3 4 5 12 7 4 3 3 6 12 58 9 15 4 5 5 0 7 4 4 3 12 37 79 28 12 8 5 2 2 3 3 2 2 4 5 13 5 7 2 1 3 4 3 3 3 3 2 3 8 16 8 22 11 14 50 80 26 62 22 3 10 6 4 3 4 3 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 3 3 3 4 6 2 12 6 8 6 8 4 2 3 2 3 2 2 2 3 3 4 4 4 10 7 91 11 2 1 4 4 2 1 3 4 14 100 15 4 2 1 4 4 2 3 4 6 1 3 8 5 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 79 79 d 1H J 71 | 73 73 d 1H J 71 | 71 71 s 1H | 62 62 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C=CCC=CC/C=C\C(=O)O | ir: 1 1 1 1 3 3 4 21 13 4 4 2 4 2 1 3 3 9 3 16 24 33 73 53 49 20 10 9 4 5 4 4 1 2 3 1 4 9 6 5 4 13 12 28 16 8 4 9 5 1 1 3 2 3 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 4 4 6 28 39 22 4 7 3 0 1 3 2 3 2 2 1 2 1 2 1 3 2 3 0 1 1 1 1 1 2 6 3 1 1 2 2 4 2 3 2 2 3 5 6 7 7 6 5 3 3 2 2 1 1 3 4 5 16 4 6 6 9 3 7 8 4 6 4 8 8 16 9 8 1 2 1 0 1 2 3 14 7 12 7 6 10 2 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 2 2 2 1 1 3 1 3 11 34 22 27 21 7 8 2 1 1 2 3 13 58 100 27 8 4 2 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 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; 1HNMR: 71 70 dtd 1H J 8 64 154 | 65 64 dtd 1H J 9 62 101 | 60 59 dt 1H J 13 157 | 58 58 dt 1H J 16 103 | 56 55 tt 2H J 29 38 | 26 26 dtd 2H J 14 33 59 | 26 25 dddd 2H J 11 23 44 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O[C@H]1[C@H]2CCC=C[C@H]2C1(Cl)Cl | ir: 2 3 2 2 2 1 1 1 2 2 1 1 2 1 2 7 6 2 1 5 3 1 2 1 1 1 1 1 1 2 1 2 2 2 1 0 2 18 26 5 1 1 1 1 3 9 2 1 1 1 2 1 1 4 2 2 5 2 1 1 3 2 1 1 2 2 3 4 2 6 7 1 1 1 2 5 8 1 2 3 4 23 5 21 33 15 5 5 2 3 4 6 33 100 44 18 7 3 1 2 3 2 0 1 3 2 1 3 3 3 1 5 6 1 1 2 2 3 3 7 8 6 2 1 2 10 12 10 3 1 1 1 2 1 0 1 1 2 5 3 2 1 1 1 2 1 1 1 1 0 1 1 1 1 8 7 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 1 1 2 2 2 3 2 3 7 14 24 23 9 9 43 24 14 3 3 1 0 1 3 4 17 23 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 60 60 dddt 1H J 9 18 71 81 | 57 57 dtdt 1H J 9 18 46 81 | 44 43 dd 1H J 29 75 | 36 35 d 1H J 29 | 31 31 tdt 1H J 9 19 73 | 25 24 tddd 1H J 18 37 64 75 | 23 22 m 1H | 22 21 m 1H | 19 18 ddddd 1H J 8 49 64 75 124 | 16 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(OCC2CO2)cn1 | ir: 3 4 11 12 16 10 4 7 4 4 6 5 8 5 8 6 7 10 14 4 3 2 3 2 1 4 8 6 5 2 7 18 33 32 39 52 29 28 13 5 3 7 4 4 4 4 3 4 4 6 8 40 87 8 12 1 3 5 3 2 3 4 3 4 5 15 16 22 23 28 16 3 4 6 7 20 6 5 3 3 5 5 3 3 3 3 3 14 26 9 24 20 6 5 3 2 6 6 4 3 2 2 2 3 20 8 3 3 3 2 2 2 5 3 2 4 2 2 7 6 5 6 6 15 5 7 5 4 3 2 1 2 4 4 6 14 37 39 7 5 2 3 3 2 2 3 4 10 34 34 10 9 3 4 5 6 5 5 3 18 27 12 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 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 3 3 1 2 3 2 2 2 3 3 4 14 14 15 10 10 32 41 100 25 20 7 7 4 3 2 5 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 d 1H J 19 | 71 71 dd 1H J 8 84 | 69 69 dd 1H J 19 83 | 43 43 dd 1H J 33 117 | 41 40 dd 1H J 32 118 | 34 33 p 1H J 31 | 29 29 dd 1H J 29 77 | 28 27 dd 1H J 28 76 | 25 25 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1C(=O)OC(C)(C)C | ir: 2 2 2 2 2 2 3 3 2 2 2 3 3 2 6 2 4 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 3 2 2 2 2 4 6 3 3 1 2 2 2 1 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 1 2 1 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 5 2 2 3 4 4 3 2 2 2 4 2 5 2 3 3 4 4 2 9 5 3 2 2 4 4 6 6 3 2 2 2 2 2 2 2 2 2 2 1 2 2 1 5 3 4 100 3 0 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 12 5 3 6 3 2 2 2 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 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; 1HNMR: 80 79 d 1H J 21 | 78 77 dd 1H J 20 81 | 77 76 d 1H J 81 | 37 37 ddd 1H J 46 64 127 | 36 35 ddd 1H J 46 64 126 | 24 23 ddd 1H J 42 60 128 | 22 21 dt 1H J 75 132 | 21 20 dtt 1H J 43 61 130 | 20 18 m 4H | 16 15 m 1H | 15 14 s 7H | 15 13 m 3H | 9 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2c1c(CC#N)cn2C | ir: 4 4 4 5 5 6 8 14 6 6 7 7 7 6 4 11 7 5 3 4 3 3 4 10 3 4 4 4 4 3 4 5 12 6 5 20 10 3 3 4 4 4 5 4 7 20 81 18 4 2 5 6 4 3 5 19 9 11 9 10 9 5 7 9 5 10 19 16 10 8 7 5 7 10 9 5 6 19 9 3 7 9 16 4 4 4 3 3 3 3 3 3 6 5 3 4 5 4 4 7 23 17 4 7 6 34 34 8 2 4 6 4 4 6 16 9 14 7 9 13 12 8 4 4 6 8 7 7 12 12 6 4 3 4 4 4 3 5 5 6 8 14 9 30 10 3 3 4 4 2 8 4 4 3 17 4 4 0 19 14 6 5 4 2 3 5 3 2 3 4 3 2 3 4 3 2 6 6 5 75 7 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 4 4 6 4 6 7 7 8 7 7 7 8 11 28 18 20 67 30 36 100 25 13 4 5 5 3 3 4 4 4 3 4 4 4 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 72 72 m 2H | 71 70 m 1H | 70 70 s 1H | 38 38 m 5H | 25 25 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)o1 | ir: 2 1 4 6 13 5 6 5 2 3 3 1 0 1 2 4 2 3 5 1 2 5 4 11 6 7 6 4 8 7 4 4 3 3 3 5 10 7 11 6 5 3 1 2 16 21 7 4 3 4 1 1 3 2 3 11 6 4 3 1 1 2 2 0 2 10 4 10 11 6 11 9 15 10 8 5 1 1 2 11 5 3 1 1 1 12 5 8 4 2 2 2 3 7 5 2 2 3 3 4 2 1 0 1 1 1 1 1 6 5 4 23 3 2 4 2 2 2 1 3 4 4 12 3 3 1 2 4 5 7 8 2 3 1 1 2 2 5 2 2 1 3 5 15 100 88 21 11 14 22 22 16 2 1 4 1 7 3 2 4 32 3 1 2 2 2 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 1 1 1 4 2 6 3 8 15 35 20 21 13 7 3 2 2 2 1 1 1 1 0 0 1 1 0 1 2 2 1 8 10 61 66 4 1 0 2 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 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 1; 1HNMR: 87 87 m 2H | 84 84 m 1H | 84 83 s 1H | 82 81 dd 1H J 15 74 | 78 77 m 3H | 77 76 ddd 1H J 13 69 84 | 69 69 d 1H J 59 | 65 64 dq 1H J 8 59 | 24 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(C(C[C@H]2CCC(=O)N2)c2ccc(S(=O)(=O)C3CC3)cc2)ccc1-c1cn[nH]c1 | ir: 8 3 4 4 1 10 23 17 7 9 11 10 8 5 40 7 6 11 8 21 13 43 65 20 16 11 12 10 8 6 7 6 4 4 4 8 2 2 10 15 14 3 12 9 4 6 7 8 25 7 19 13 9 4 33 86 30 14 17 13 10 23 7 6 12 34 10 4 12 7 8 4 2 2 3 4 16 5 5 2 4 3 15 23 35 23 27 8 23 22 11 16 21 6 4 9 28 6 3 7 11 3 4 2 2 5 2 7 5 4 3 1 4 21 17 11 3 4 6 9 6 9 12 20 24 9 9 18 8 17 2 5 5 8 4 28 15 9 2 3 3 2 1 5 3 3 3 23 20 11 16 13 73 51 31 14 7 3 4 3 1 12 2 1 2 5 4 2 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 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 1 1 1 0 0 1 0 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 9 1 3 3 4 2 10 12 29 56 25 100 21 18 10 5 5 5 3 1 1 3 2 1 2 3 2 1 3 1 2 2 4 7 23 51 18 32 20 5 2 2 2 1 2 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 81 d 1H J 18 | 80 79 d 1H J 82 | 78 78 m 3H | 74 74 m 3H | 67 67 d 1H J 64 | 44 43 tt 1H J 9 77 | 41 40 m 1H | 40 40 s 2H | 25 24 m 2H | 23 22 m 3H | 21 20 ddd 1H J 72 80 160 | 19 18 dddd 1H J 48 56 74 130 | 17 16 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cc1c(S(=O)(=O)Cl)sc2ccc(F)cc12 | ir: 2 3 2 5 5 9 9 62 8 2 3 4 7 6 2 1 1 3 16 16 26 6 4 6 12 12 3 1 1 2 5 6 0 1 2 2 1 1 1 2 4 5 1 0 1 1 1 0 1 1 1 1 1 8 37 1 1 2 5 2 2 8 3 5 22 43 14 3 12 13 5 54 7 4 1 0 1 2 2 10 4 9 17 22 12 100 19 4 1 4 1 1 1 1 1 2 2 4 7 1 2 6 3 1 1 2 4 4 16 5 2 2 2 2 0 1 2 3 7 18 5 5 0 1 1 1 0 1 1 2 5 2 3 5 6 4 1 0 2 1 2 1 0 3 11 48 6 4 2 4 2 0 4 3 1 1 1 0 0 1 1 8 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 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 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 2 0 1 2 1 1 1 3 2 2 2 5 4 10 8 13 16 47 14 7 2 2 1 1 2 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 80 80 dd 1H J 47 77 | 76 75 dd 1H J 26 121 | 72 71 ddd 1H J 26 77 102 | 28 27 d 2H J 70 | 20 19 dh 1H J 68 137 | 10 9 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(-c2ncccc2CNc2nnnn2-c2cccc(Cl)c2Cl)cc1 | ir: 2 3 2 7 9 8 18 13 10 9 16 36 21 52 37 23 2 24 19 12 6 9 32 11 10 5 10 8 6 4 7 9 7 6 6 7 4 20 50 95 39 1 5 5 4 9 14 40 29 12 19 6 4 8 19 16 34 24 4 12 6 7 6 8 2 5 4 3 5 14 12 2 6 9 7 5 3 4 2 4 4 4 3 15 6 3 3 5 20 4 3 6 5 7 4 4 2 2 2 2 4 3 21 2 4 5 37 12 3 3 5 4 0 9 26 30 66 20 15 9 3 17 8 12 26 10 3 16 27 31 67 6 0 8 15 11 3 15 25 5 12 5 3 8 20 34 5 7 16 22 8 24 37 12 29 9 24 8 5 15 4 2 8 2 2 2 2 2 2 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 2 2 1 2 2 2 3 3 5 4 1 4 3 5 6 9 9 34 100 44 30 7 9 9 4 3 2 3 2 3 2 2 2 2 3 2 3 3 2 4 8 28 35 45 60 60 5 11 5 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 86 85 dd 1H J 21 43 | 78 78 m 2H | 76 76 ddt 1H J 9 20 79 | 75 74 m 2H | 74 74 dd 1H J 18 70 | 73 72 dd 1H J 43 78 | 71 70 m 2H | 71 70 s 1H | 52 51 dd 2H J 8 69 | 41 40 q 2H J 66 | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ncnc2ccccc12)C1CCN(c2cccc(C(F)(F)F)c2)CC1 | ir: 5 2 1 4 9 2 1 5 4 2 5 7 5 4 4 4 5 4 1 3 3 3 2 3 6 29 3 5 4 3 4 7 19 7 4 9 4 3 8 12 25 12 59 25 14 18 18 31 18 10 6 9 6 1 3 7 4 1 5 8 2 4 7 6 2 0 5 12 11 6 4 11 3 1 7 9 3 1 4 4 1 3 7 12 2 12 4 9 2 1 3 4 2 3 6 8 23 15 27 16 45 5 4 4 3 2 3 5 11 17 11 6 10 8 11 5 5 11 4 4 1 2 4 4 2 7 16 7 3 4 5 5 5 16 4 2 1 3 3 2 18 26 8 5 9 18 22 28 8 6 7 11 2 5 3 24 21 100 25 0 2 5 3 6 26 7 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 3 4 3 1 3 5 3 3 6 8 12 10 7 27 29 7 4 3 2 2 2 3 2 1 2 3 2 1 3 3 2 1 3 4 2 3 5 10 15 16 15 4 2 2 3 2 1 1 3 2 1 1 3 2 1 2 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 93 92 s 1H | 88 87 s 1H | 83 83 dd 1H J 16 98 | 80 80 dd 1H J 15 81 | 78 77 ddd 1H J 13 69 81 | 75 75 ddd 1H J 13 68 95 | 75 74 dd 1H J 69 106 | 72 72 t 1H J 21 | 71 71 ddd 1H J 11 21 106 | 70 70 ddd 1H J 12 21 70 | 36 35 ddd 2H J 59 87 126 | 33 33 ddd 2H J 60 87 126 | 28 27 p 1H J 52 | 23 22 dddd 2H J 52 60 86 136 | 20 19 dddd 2H J 51 59 86 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(NCCCOc2ccc(Cl)cc2)cc1 | ir: 15 13 9 11 30 40 26 48 75 45 31 12 16 14 25 16 11 11 14 16 27 33 83 25 12 12 11 10 10 10 10 12 11 15 20 11 9 9 10 9 10 8 10 10 10 9 9 10 10 8 9 11 16 22 21 23 35 11 12 10 10 11 9 9 9 10 10 11 12 25 12 12 15 12 11 20 10 14 19 38 11 10 10 9 10 12 15 13 21 11 9 9 9 9 8 10 11 15 10 10 8 9 10 11 9 41 17 11 11 13 9 9 10 9 9 26 11 11 11 10 14 13 12 16 15 12 10 9 9 10 11 13 10 10 9 9 11 11 12 13 100 29 19 33 14 12 52 10 12 15 18 18 37 17 19 13 10 8 9 10 9 10 9 12 13 10 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 9 9 9 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 9 9 9 8 9 10 10 12 16 23 74 87 35 8 27 18 11 7 11 17 0 35 10 7 11 11 9 8 9 12 11 13 13 24 30 81 84 23 15 15 18 10 9 9 9 9 9 10 12 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9; 1HNMR: 79 78 m 2H | 73 73 m 2H | 69 69 m 2H | 67 67 m 2H | 49 49 t 1H J 47 | 41 41 t 2H J 57 | 34 33 td 2H J 48 58 | 20 20 p 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCCc1ccccc1-c1noc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br | ir: 3 4 5 5 8 20 13 13 21 16 18 9 11 6 7 8 20 10 5 10 10 13 5 8 4 2 2 3 8 1 1 3 3 1 4 8 19 4 16 4 4 4 14 9 10 4 7 10 6 9 10 12 17 13 24 16 7 1 3 3 3 2 4 7 19 13 17 21 20 11 6 8 9 6 12 15 7 7 9 23 14 3 7 2 2 2 2 2 4 12 22 10 6 5 11 5 8 7 16 4 4 8 9 2 2 4 6 6 7 17 13 19 6 15 21 11 47 16 20 20 14 19 15 27 0 11 12 16 50 31 16 4 8 16 15 8 5 21 29 4 2 11 14 7 6 6 5 5 14 30 23 9 5 5 5 5 3 3 3 6 2 3 2 1 1 3 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 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 2 2 1 2 2 1 1 2 2 1 2 2 2 2 2 3 4 6 5 6 8 4 20 14 8 11 8 19 8 17 14 34 33 19 35 42 100 25 6 7 5 1 8 27 2 1 3 3 2 1 3 2 1 3 12 29 5 6 13 17 15 4 3 2 3 2 2 2 1 1 3 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 76 75 m 1H | 75 74 m 1H | 73 72 m 3H | 73 72 ddd 1H J 21 34 89 | 72 71 ddd 1H J 47 89 101 | 68 67 t 1H J 52 | 43 43 s 1H | 38 37 tt 1H J 38 59 | 36 35 m 1H | 35 34 q 2H J 54 | 33 32 m 2H | 31 30 ddt 1H J 34 58 137 | 30 30 t 2H J 54 | 29 28 m 1H | 22 22 ddd 1H J 31 58 145 | 20 20 ddd 1H J 31 59 145 | 20 19 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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