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COCC(C)Nc1cc(Nc2cc(OC)c(OC)c(OC)c2)ccc1C(N)=O | ir: 10 5 7 5 6 5 1 6 7 10 5 5 9 12 7 14 15 5 8 15 9 9 8 25 36 10 10 11 10 16 8 14 11 16 7 7 9 5 2 3 6 9 11 57 40 28 17 8 7 8 4 7 5 2 5 5 7 6 5 2 2 0 3 4 3 7 40 62 66 22 8 9 7 2 4 7 10 6 3 7 9 7 7 2 2 1 1 1 1 0 2 1 1 1 3 6 2 5 8 11 3 2 3 4 4 1 6 12 22 5 2 4 4 6 7 10 11 6 9 3 3 6 3 2 2 3 4 3 4 7 4 3 2 1 1 3 3 13 18 10 9 9 18 36 9 11 5 5 1 4 10 5 10 5 7 4 20 15 63 47 6 4 5 11 3 9 28 5 3 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2 1 0 1 0 2 2 3 5 7 10 23 34 21 5 5 2 1 1 2 2 3 1 1 2 2 2 3 4 100 60 8 11 19 14 29 21 89 90 21 11 5 21 52 12 4 4 2 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 d 1H J 85 | 78 78 s 2H | 72 72 s 1H | 68 68 s 2H | 66 66 d 1H J 82 | 63 63 dd 1H J 21 85 | 61 60 d 1H J 21 | 39 38 ddtd 1H J 22 42 62 84 | 39 38 s 3H | 38 38 s 5H | 35 35 dd 1H J 41 113 | 33 32 dd 1H J 42 114 | 32 32 s 3H | 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. |
O=C(O)c1sccc1OCc1ccccc1 | ir: 2 2 0 3 6 5 2 3 5 8 7 12 19 26 6 6 9 6 5 14 26 75 26 38 13 12 11 14 7 14 14 12 5 1 3 5 5 2 9 40 59 11 9 22 30 28 9 5 3 1 2 3 2 0 2 3 2 1 1 3 3 2 4 5 3 1 4 3 7 11 6 38 13 14 5 5 20 32 81 32 10 7 6 5 4 5 5 3 4 4 8 5 2 2 4 3 1 4 3 3 2 1 2 2 1 2 2 3 9 6 12 3 1 2 3 1 1 2 3 2 1 2 4 5 4 10 5 2 3 2 3 9 6 4 7 12 37 31 5 1 1 4 10 7 4 4 3 1 1 6 9 29 100 33 21 5 5 2 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 1 2 2 3 5 5 18 54 44 24 46 17 4 2 2 2 4 4 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 74 74 dq 2H J 10 73 | 74 73 m 2H | 73 73 m 2H | 69 69 d 1H J 62 | 51 50 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1cc(Cl)cc(Cl)c1O)N(Cc1ccc(F)cc1)Cc1cccc(-c2ccc(Cl)cc2)c1 | ir: 3 4 1 9 10 6 2 4 9 11 6 6 6 23 4 6 5 4 2 2 5 7 7 8 11 12 11 5 8 18 17 5 10 4 2 8 2 13 12 6 7 7 2 3 1 1 5 25 12 10 8 17 11 2 13 17 19 17 5 1 3 2 2 3 6 47 20 6 18 8 2 2 4 2 1 0 2 4 5 10 23 10 5 4 18 25 20 46 8 5 4 11 9 11 24 6 9 11 5 6 6 11 4 2 2 3 1 6 5 4 2 1 1 1 1 1 1 1 2 3 1 3 3 3 3 1 1 2 8 3 3 3 5 4 2 53 1 3 3 5 7 5 4 6 3 7 36 14 7 4 2 8 9 1 1 2 1 1 1 1 1 4 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 4 2 4 20 100 59 48 20 60 57 23 8 5 4 3 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 s 1H | 77 77 d 1H J 20 | 76 75 m 7H | 75 74 t 1H J 79 | 74 73 ddt 3H J 9 34 80 | 71 70 m 2H | 46 46 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(C(F)(F)F)C=CCO1 | ir: 29 22 7 19 16 30 11 16 16 15 14 14 16 9 6 11 14 8 6 12 13 9 8 17 22 9 13 78 100 12 8 13 12 7 13 13 12 7 11 16 11 6 8 13 11 6 9 14 11 5 9 14 11 6 10 18 14 13 28 18 13 11 23 30 18 10 20 14 9 6 11 13 10 13 13 13 10 9 18 92 90 5 13 14 7 6 13 13 9 9 16 46 29 15 18 14 7 9 16 18 11 8 14 11 5 10 38 36 14 18 18 17 12 26 31 20 12 64 34 13 6 12 18 16 9 12 16 16 15 13 14 8 6 12 14 8 6 20 26 17 5 14 16 0 47 53 6 13 12 11 10 12 16 23 11 7 9 12 10 7 9 13 10 6 9 13 10 6 9 13 10 6 10 13 9 6 10 13 9 6 10 13 9 6 10 13 8 7 11 12 8 7 11 12 8 7 11 12 8 7 11 11 7 8 12 11 7 8 12 11 7 8 12 11 7 9 13 10 6 9 13 10 6 9 13 10 6 9 13 9 6 10 13 9 6 10 13 9 6 10 13 9 7 10 12 8 7 11 12 8 7 11 12 8 7 11 11 8 8 12 11 7 8 12 11 7 9 12 11 10 10 13 12 9 9 13 11 8 11 17 14 8 10 64 44 46 35 24 17 10 12 13 10 7 10 13 9 7 10 12 9 7 11 12 8 7 11 12 8 7 11 11 8 8 11 11 8 8 11 11 7 8 12 11 7 8 12 10 7 9 12 10 7 9 12 10 6 9 13 10 6 9 13 9 6 10 12 9 7 10 12 9 7 10 12 9 7 10 12 9 7 10 12 8 8 11 11 8 8 11 11 8 8 11 11 8 8 11 11 8 8 12 10 7 9 12 10 7 9 12 10 7 9 12 10 7 9 12 10 7; 1HNMR: 66 65 dtt 1H J 12 22 69 | 62 61 dt 1H J 23 79 | 47 46 ddd 1H J 9 24 152 | 46 45 ddd 1H J 9 22 152 | 43 42 m 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. |
NCCCCCN(Cc1cn2ccccc2n1)C1CCCc2cccnc21 | ir: 0 1 8 3 3 2 5 1 3 1 9 4 6 2 2 1 0 1 1 0 5 3 5 1 2 2 8 2 2 1 1 1 1 6 11 7 4 5 5 10 35 13 4 35 52 31 7 11 36 15 7 27 50 9 6 18 12 11 11 5 12 12 31 13 11 19 26 14 5 19 19 25 6 75 71 5 3 4 7 4 6 9 25 17 55 9 11 24 8 4 2 5 6 3 4 5 7 3 8 5 4 33 27 5 2 6 8 2 1 3 1 1 7 4 3 5 4 6 2 3 4 12 7 21 17 4 5 7 8 10 12 40 19 33 52 42 25 12 5 11 6 8 6 5 9 5 6 11 3 2 1 2 6 17 31 4 100 3 1 1 0 0 1 0 0 0 4 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 4 2 3 5 6 1 1 4 3 5 10 27 3 9 18 40 25 58 11 6 9 2 2 3 4 5 5 20 23 57 29 10 21 9 9 7 48 67 6 4 6 8 3 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 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; 1HNMR: 85 84 m 2H | 78 78 q 1H J 6 | 75 74 m 2H | 73 72 m 2H | 69 68 ddd 1H J 13 71 82 | 41 40 dd 1H J 8 125 | 40 39 m 2H | 29 26 m 6H | 21 19 m 2H | 19 18 m 2H | 16 15 m 6H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2cc[nH]c2cc1F | ir: 7 3 2 5 17 3 3 5 4 4 3 9 15 24 4 5 7 23 9 18 100 21 77 8 15 10 7 2 2 5 6 2 4 4 4 12 2 4 4 2 2 4 3 2 2 4 3 2 2 3 3 2 2 3 2 2 2 3 3 2 3 3 2 2 3 3 3 11 20 4 3 3 6 9 6 4 22 14 17 6 7 5 5 3 11 5 3 3 3 3 3 2 5 3 2 2 3 3 2 2 6 9 36 3 4 3 2 2 3 3 2 2 3 4 2 2 3 2 2 3 3 2 1 6 26 3 3 3 3 2 3 3 3 2 7 7 3 3 4 9 4 11 21 3 4 3 7 3 3 4 3 0 54 3 3 25 15 2 2 4 3 2 2 3 13 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 4 7 9 19 14 6 18 4 2 2 3 33 38 9 2 3 3 2 2 3 3 2 2 3 3 8 4 7 15 18 8 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 90 89 d 1H J 68 | 85 85 dd 1H J 21 40 | 78 77 dd 1H J 31 66 | 73 72 d 1H J 122 | 66 66 dd 1H J 22 32 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cccc(C(F)(F)F)c1F | ir: 3 3 4 3 2 2 1 1 3 2 2 3 8 6 4 5 8 10 12 17 27 11 7 7 5 3 2 2 2 2 2 2 5 4 12 3 2 3 3 20 13 89 34 6 3 2 2 4 6 7 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 2 2 2 4 4 2 2 2 3 6 14 6 3 2 2 2 2 2 2 1 2 2 1 1 1 2 2 2 2 5 16 18 54 10 12 6 3 1 2 2 1 1 1 2 1 1 1 3 5 4 3 2 1 2 3 3 2 1 1 1 1 1 1 2 2 3 8 4 4 1 2 2 2 2 2 5 6 2 2 1 1 1 2 3 5 3 2 2 4 10 10 18 28 16 5 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 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 2 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 4 6 8 5 2 2 1 1 1 1 1 1 1 2 2 2 2 2 16 27 27 3 2 2 3 2 1 2 3 3 0 21 100 68 4 1 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 ddd 1H J 11 40 84 | 78 77 dddd 1H J 13 26 50 117 | 72 71 dd 1H J 85 118 | 72 71 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1nn(C(=O)OC(C)(C)C)c2ccc(OCc3ccccc3)cc12 | ir: 1 2 2 3 3 3 6 14 15 2 10 20 52 16 4 2 3 2 2 4 8 3 3 2 1 1 2 2 5 3 4 6 1 2 9 2 4 3 2 11 17 7 4 2 2 2 2 1 1 3 3 0 4 12 72 5 4 11 2 1 2 2 4 7 2 1 9 6 10 15 8 3 4 3 2 1 2 2 3 1 1 1 1 1 1 1 1 1 16 22 9 4 1 2 1 4 18 8 5 3 2 1 3 2 2 16 8 4 4 1 1 1 2 1 3 48 8 4 11 13 7 7 43 12 5 4 4 7 5 7 8 16 6 9 17 10 2 1 1 2 1 3 25 84 1 3 3 4 2 5 10 4 21 7 8 31 27 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 2 2 1 2 2 2 1 2 2 2 6 12 19 21 13 100 38 20 6 3 1 3 2 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 d 1H J 87 | 75 75 d 1H J 29 | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 71 71 dd 1H J 27 86 | 51 50 t 2H J 9 | 26 26 s 3H | 16 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC#CCCCCC | ir: 9 4 1 1 0 1 2 4 5 14 2 2 2 1 1 1 1 1 1 2 2 2 4 10 21 31 10 5 8 5 4 5 5 2 2 1 2 2 3 15 10 9 4 3 5 1 3 2 1 2 2 1 2 2 2 4 7 14 4 0 2 7 7 12 10 8 9 10 21 30 45 43 9 17 7 15 8 13 34 8 5 7 20 4 2 2 2 3 6 11 7 7 3 4 3 2 2 1 1 1 1 2 3 3 7 55 100 4 8 4 4 7 8 7 5 4 8 28 24 43 24 34 5 6 10 4 2 1 1 1 3 2 3 2 3 16 44 10 26 17 13 6 2 2 2 1 1 1 1 1 1 2 1 1 1 1 3 11 8 6 3 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 1 2 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 0 1 1 2 1 4 5 4 7 10 18 6 9 8 7 27 16 42 38 42 24 8 57 51 12 33 41 12 24 26 46 33 16 3 3 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 59 57 ddt 1H J 55 108 163 | 53 52 dq 1H J 13 163 | 52 51 dq 1H J 16 108 | 29 29 ddq 2H J 12 26 53 | 23 22 ddd 2H J 25 56 82 | 16 15 tt 2H J 57 69 | 14 13 m 4H | 9 8 ddt 3H J 21 53 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(c3c1C1CCC3C1)OC(CN)C2 | ir: 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 3 3 2 3 1 1 1 1 4 4 3 1 4 2 1 2 1 0 4 4 1 1 1 1 1 1 1 1 1 1 4 4 4 3 3 2 1 1 1 1 2 2 5 4 10 20 5 12 2 15 2 6 21 57 36 9 2 21 17 26 11 100 12 8 6 37 7 1 2 1 3 1 2 2 1 0 1 11 2 1 7 2 1 1 2 2 1 1 0 3 7 4 9 10 30 4 2 2 7 4 3 3 1 2 3 5 8 26 61 0 8 17 6 6 12 31 15 48 88 39 14 10 7 6 1 2 1 2 1 1 1 1 0 1 3 1 0 1 1 1 1 0 0 0 1 5 1 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 0 1 0 0 1 0 0 0 0 0 0 1 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 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 1 1 0 1 2 1 1 0 1 0 0 0 1 1 0 0 1 1 1 1 1 2 3 4 2 2 2 7 11 3 5 16 3 5 18 5 2 2 0 1 2 1 1 2 4 4 14 10 15 17 80 23 14 10 8 9 62 25 10 5 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 67 66 t 1H J 9 | 49 48 tt 1H J 27 46 | 39 38 s 2H | 33 32 m 2H | 31 30 m 1H | 31 30 m 2H | 30 29 m 1H | 22 22 m 1H | 21 19 m 3H | 19 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1 | ir: 10 8 4 8 2 6 5 2 1 5 13 1 2 5 5 9 15 6 6 16 12 1 3 1 0 1 2 3 1 1 1 8 1 8 3 1 4 7 11 2 2 20 11 8 3 17 5 6 2 2 3 3 3 15 32 18 32 100 22 4 2 3 2 5 14 20 6 3 2 6 3 14 3 1 1 2 0 1 2 2 3 3 25 9 17 84 11 3 6 11 0 12 24 24 6 5 9 9 4 4 8 3 2 2 29 31 6 4 3 1 2 3 2 3 7 13 3 6 13 15 31 14 13 10 4 6 10 6 1 5 10 8 9 21 2 3 3 1 2 4 3 4 12 38 13 4 5 12 5 7 8 5 8 13 5 6 11 2 2 2 1 4 1 2 5 8 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 6 5 3 1 1 1 4 2 3 1 2 3 5 3 14 31 31 33 78 26 24 29 9 2 2 2 2 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; 1HNMR: 88 88 p 1H J 12 | 78 77 m 2H | 76 76 dd 1H J 15 98 | 74 74 m 2H | 73 72 dd 1H J 19 81 | 73 72 m 2H | 67 66 d 1H J 97 | 45 45 m 1H | 34 33 m 4H | 33 32 s 2H | 31 31 dd 1H J 80 157 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2c3cccc(F)c3nn2C(C)C)c(OC)c1 | ir: 1 3 4 3 2 4 4 3 2 4 5 3 3 4 4 3 2 5 5 3 3 5 5 3 2 4 5 3 3 4 4 2 2 4 4 3 3 5 4 2 13 5 3 1 3 5 4 0 69 3 4 6 11 15 21 26 7 3 4 2 5 7 5 4 6 15 19 28 28 10 12 6 4 6 7 5 6 8 5 3 5 16 4 2 3 4 3 3 5 4 4 3 4 3 2 3 4 6 3 3 4 3 2 3 4 4 4 3 4 3 2 3 7 4 2 3 8 7 21 11 14 8 6 4 7 6 5 6 5 5 5 4 4 3 3 6 5 3 3 5 10 23 7 4 4 2 4 5 26 5 40 23 7 11 35 3 3 7 3 5 3 3 7 7 3 2 3 4 3 2 3 3 3 2 3 4 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 5 5 3 3 4 3 3 3 4 5 3 6 9 8 9 11 23 29 100 35 9 12 5 7 5 3 3 3 3 3 3 3 4 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 83 82 dd 1H J 8 77 | 77 76 d 1H J 79 | 74 73 ddd 1H J 51 75 86 | 73 72 ddd 1H J 7 87 98 | 68 67 dd 1H J 24 81 | 66 65 d 1H J 23 | 48 48 p 1H J 45 | 39 39 s 3H | 38 38 s 3H | 15 14 d 6H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1ccsc1Br | ir: 7 4 3 5 8 4 3 4 2 2 1 2 2 2 2 2 8 5 2 2 5 5 10 1 2 1 1 2 2 1 15 9 3 1 1 2 2 1 1 3 2 5 13 10 78 23 9 4 16 1 1 4 2 0 1 3 3 3 2 3 2 1 3 4 3 1 3 3 2 1 2 5 8 6 22 14 3 1 2 5 6 1 9 3 2 1 2 1 1 8 10 2 2 3 3 4 7 15 17 15 11 11 7 6 5 9 10 8 1 5 6 6 14 19 22 16 24 11 5 10 17 9 9 20 4 3 4 6 7 15 67 100 34 16 32 23 8 4 3 3 5 11 10 23 87 30 4 2 2 3 3 8 14 4 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 3 4 4 4 3 8 12 9 12 11 8 3 5 6 11 9 63 43 13 7 4 14 61 97 10 3 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 71 71 d 1H J 53 | 68 67 dt 1H J 9 53 | 42 41 q 2H J 66 | 30 29 td 2H J 9 80 | 27 26 t 2H J 78 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1(c2ccccn2)CC(O)C1 | ir: 1 1 1 3 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 3 3 2 1 1 1 2 1 1 1 0 0 1 2 0 1 2 13 11 1 6 1 1 1 1 1 0 1 1 2 1 1 1 7 5 1 1 5 1 1 1 2 5 3 1 1 1 3 3 2 1 1 1 3 1 1 4 4 1 1 1 5 3 1 2 3 12 23 10 4 5 2 23 1 0 4 1 2 4 4 1 3 1 1 0 0 3 10 1 1 0 1 1 0 0 1 1 2 0 1 0 0 0 1 0 1 2 1 1 1 2 2 1 1 6 5 1 0 1 1 0 0 0 0 0 0 2 3 1 1 1 1 2 1 0 6 2 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 3 1 1 1 1 2 2 2 10 10 4 3 3 2 3 8 28 100 13 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 dd 1H J 16 33 | 76 75 td 1H J 16 68 | 75 75 dd 1H J 14 71 | 73 72 ddd 1H J 15 33 68 | 48 47 d 1H J 33 | 40 40 pd 1H J 33 46 | 28 28 dd 2H J 46 137 | 26 25 dd 2H J 45 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(-c2cncc(CNCCOc3cccc4ccccc34)c2)cc1 | ir: 1 1 1 1 1 1 1 1 3 3 6 2 2 6 2 1 6 6 5 2 1 1 1 3 3 1 1 2 2 1 4 3 15 25 11 4 3 0 1 5 2 5 10 25 39 71 28 4 21 21 5 7 6 18 15 30 14 25 12 7 9 2 5 17 6 9 4 6 16 6 4 1 3 5 9 7 2 3 3 3 9 4 2 2 2 1 2 3 1 1 1 3 3 4 3 4 2 5 2 2 1 2 2 6 7 3 3 14 66 44 8 26 37 16 10 10 3 6 5 4 6 4 7 10 4 3 4 5 5 10 10 11 6 6 5 6 12 5 3 2 1 1 1 1 1 3 17 8 14 2 3 19 5 3 3 1 15 7 7 2 1 1 1 1 2 1 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 0 4 7 8 7 27 100 38 36 12 2 2 4 2 1 1 1 1 0 1 2 1 1 2 3 16 74 32 5 3 1 3 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 m 2H | 82 82 dd 1H J 13 77 | 78 78 m 2H | 76 74 m 5H | 74 73 t 1H J 78 | 72 71 m 2H | 70 69 m 1H | 44 43 tt 1H J 50 63 | 42 42 t 2H J 42 | 40 40 dt 2H J 9 64 | 32 32 dt 2H J 42 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cn1cnc2c(N)ncnc21 | ir: 1 2 2 3 3 3 2 3 3 2 4 4 1 1 3 2 3 3 5 6 4 3 4 4 1 4 4 3 4 2 3 2 2 4 3 4 8 8 9 6 8 7 4 1 3 5 3 1 1 3 2 2 2 2 1 1 2 2 3 3 2 1 1 1 1 3 1 2 2 3 3 1 2 4 6 2 1 2 2 1 1 1 1 1 2 3 1 1 2 3 1 1 2 3 2 4 5 3 2 4 5 4 1 1 2 1 0 1 1 2 2 2 1 1 1 1 15 11 5 2 3 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 3 4 1 2 3 2 3 4 7 5 7 4 69 100 50 21 5 1 2 26 16 16 3 2 2 0 1 2 1 1 1 2 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 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 2 2 1 1 2 1 3 3 2 3 4 3 4 2 4 2 2 1 2 1 2 2 1 3 2 9 24 42 3 2 2 2 1 2 2 1 2 4 46 30 19 3 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 83 83 s 1H | 83 82 s 1H | 72 71 dd 1H J 97 150 | 67 67 s 2H | 52 51 dd 1H J 17 151 | 51 50 dd 1H J 17 96 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1ccccc1)CC2 | ir: 2 2 2 6 5 10 7 2 1 3 9 15 7 3 2 2 1 1 1 1 1 3 2 1 1 1 2 2 3 2 2 3 6 7 8 52 17 13 6 4 2 3 9 7 2 2 1 0 1 2 1 0 1 2 2 1 2 2 1 1 3 6 2 2 2 2 1 1 5 9 5 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 3 2 0 1 1 3 1 2 2 3 0 3 2 1 1 2 5 6 6 9 9 11 21 14 27 16 16 6 9 5 4 8 6 6 8 10 9 6 5 12 6 11 16 5 3 2 5 29 4 3 4 20 8 4 6 100 4 1 1 1 1 1 1 1 5 0 1 1 1 1 1 0 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 1 1 2 2 2 2 8 3 3 2 2 2 2 4 3 17 22 10 6 39 11 8 2 1 2 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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; 1HNMR: 75 74 m 5H | 37 35 m 9H | 18 17 t 4H J 48 | 17 17 t 4H J 49 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(OC(CC(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2C)cc1 | ir: 5 2 3 8 19 4 1 1 2 1 1 2 3 4 5 9 6 6 2 1 0 0 1 1 0 1 1 1 1 3 2 1 2 2 2 2 1 0 0 0 0 1 0 0 0 2 3 1 1 1 0 0 2 12 30 18 22 18 4 3 6 2 1 1 0 1 3 2 2 3 9 4 2 2 14 13 1 1 2 1 1 1 1 1 1 4 3 3 3 6 1 1 0 0 1 2 1 2 8 21 19 1 0 1 1 1 1 5 3 1 4 2 51 5 1 5 13 5 8 1 3 4 11 8 5 3 8 6 15 4 1 1 1 1 2 2 1 0 0 1 1 1 2 14 12 1 2 3 49 10 9 4 11 4 1 1 1 1 0 0 0 1 1 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 3 2 3 5 18 15 39 100 26 15 6 2 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 77 76 m 4H | 72 71 s 1H | 70 70 m 2H | 51 51 t 1H J 62 | 39 39 s 2H | 24 24 s 3H | 22 21 ddd 1H J 62 71 133 | 19 18 ddd 1H J 62 72 134 | 18 17 dp 1H J 68 137 | 10 10 d 3H J 66 | 9 9 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1sccc1Br | ir: 1 1 1 1 1 2 2 7 6 6 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 84 74 46 74 28 2 5 15 0 1 2 1 0 1 3 5 2 3 3 1 1 2 2 1 1 66 11 11 2 1 1 1 2 1 1 1 2 9 15 2 3 4 3 0 9 5 1 1 20 7 5 24 16 4 6 7 2 1 1 1 1 1 1 1 2 12 5 1 1 3 3 6 4 6 4 2 2 3 2 2 3 5 6 7 2 5 7 7 4 12 23 37 9 2 2 1 1 1 2 9 1 1 1 1 1 1 1 4 12 33 5 2 2 4 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 2 1 1 1 1 2 12 3 2 3 3 2 2 3 2 3 6 17 15 18 6 13 21 81 100 11 3 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 d 1H J 51 | 69 69 d 1H J 51 | 36 36 t 2H J 55 | 33 33 s 3H | 30 30 t 2H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccnc(-c2cc(C(=O)O)nn2-c2ccc(OC)nc2)c1 | ir: 7 4 3 3 17 4 2 5 8 3 1 4 5 3 4 4 4 3 3 5 7 24 55 11 6 6 3 9 8 13 4 4 4 5 4 13 5 3 12 4 4 2 2 8 4 3 3 5 4 1 2 6 4 3 26 7 3 1 3 6 3 0 4 7 5 10 7 10 10 6 21 4 7 11 18 16 10 12 99 7 2 1 3 3 2 2 3 3 4 9 5 3 1 2 4 5 1 2 6 3 0 2 4 2 1 3 4 4 2 2 43 2 1 3 4 3 0 3 12 23 43 5 6 26 9 5 7 15 3 19 19 5 2 6 3 3 11 9 25 13 1 5 5 1 1 4 4 4 7 6 4 5 4 29 5 3 6 15 8 1 3 19 19 59 4 4 2 1 2 3 2 1 2 4 3 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 4 1 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 2 4 4 6 6 8 23 41 9 7 10 5 1 3 4 100 30 4 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 87 87 d 1H J 19 | 85 85 d 1H J 46 | 80 80 dd 1H J 20 82 | 78 78 s 1H | 73 73 d 1H J 22 | 71 71 d 1H J 82 | 67 67 dd 1H J 21 47 | 39 39 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCc1cc2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O | ir: 0 1 2 2 7 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 3 7 13 14 19 2 2 1 2 9 5 8 12 26 88 16 5 4 6 4 32 5 2 5 3 1 2 1 12 36 14 1 2 3 6 2 2 2 2 1 0 1 3 3 6 6 3 2 3 3 5 1 1 1 1 1 1 1 1 3 4 1 1 1 3 8 2 2 5 1 12 4 1 0 3 8 2 1 1 3 1 2 2 5 2 5 4 2 3 4 3 2 1 1 1 1 1 1 2 2 2 6 1 1 1 1 3 4 2 1 1 1 11 2 0 1 2 1 0 1 45 21 14 5 31 14 20 10 12 5 18 11 2 2 2 2 1 6 10 43 3 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 0 1 1 2 3 1 1 2 3 2 1 3 10 1 2 10 6 5 2 2 1 1 1 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 12 100 11 5 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 99 98 s 1H | 85 84 s 1H | 82 81 t 1H J 13 | 81 81 d 1H J 20 | 71 71 dd 1H J 19 83 | 70 70 d 1H J 83 | 46 46 d 2H J 15 | 46 45 p 1H J 57 | 38 37 m 4H | 36 35 q 2H J 72 | 34 34 m 4H | 24 23 m 2H | 21 20 m 2H | 18 17 m 2H | 17 16 m 2H | 12 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@H]1CCc2c1ccc(C(=O)O)c2C | ir: 1 1 0 1 2 1 1 1 2 1 4 3 4 3 4 2 1 1 3 4 2 12 24 23 21 5 2 3 3 0 1 1 1 1 1 1 0 0 1 1 0 0 0 0 1 1 0 0 1 1 1 1 1 3 4 3 2 1 0 0 1 1 1 1 1 0 1 5 1 1 1 1 2 1 1 2 1 8 11 6 1 1 2 3 1 1 0 0 2 1 3 3 2 2 2 3 2 1 3 3 4 4 1 1 2 1 4 1 1 2 3 1 1 1 2 2 2 5 4 3 2 3 2 1 1 1 0 1 3 2 0 1 1 1 1 2 1 1 1 1 1 2 5 24 23 7 2 1 1 1 1 0 0 1 5 8 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 2 1 0 1 1 2 1 1 3 9 2 5 10 4 1 1 1 1 2 1 2 20 100 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 84 | 70 70 m 1H | 36 35 s 3H | 35 34 m 1H | 31 30 dddd 1H J 17 55 73 156 | 30 29 ddd 1H J 55 73 154 | 29 28 dd 1H J 77 165 | 27 26 dd 1H J 77 164 | 23 23 s 3H | 22 21 dddd 1H J 45 54 73 131 | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)c1ccc(C)cc1OC | ir: 9 7 7 8 21 11 4 5 6 8 14 14 6 8 10 8 6 4 6 5 5 5 4 2 1 4 3 2 5 7 5 1 2 4 3 1 4 11 5 2 3 7 4 2 2 4 4 2 4 7 4 0 5 36 78 21 8 8 4 3 5 4 3 6 14 19 4 14 10 7 9 11 22 26 13 5 3 3 2 2 3 3 2 2 3 3 2 4 7 4 3 4 4 8 5 38 25 20 17 6 9 4 2 3 4 5 4 3 5 5 5 7 13 10 13 13 9 21 16 10 14 6 14 8 8 18 7 8 10 6 7 5 4 2 2 4 4 2 3 3 8 14 33 82 57 34 10 11 6 7 21 10 8 6 20 10 4 2 2 3 3 6 16 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 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 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 2 4 4 5 2 3 5 3 1 3 6 7 7 20 16 23 19 17 26 91 100 64 13 7 6 4 4 4 3 3 3 2 2 2 3 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 3 2 1 2 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 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 73 72 dd 1H J 7 81 | 69 68 m 1H | 67 67 m 1H | 41 40 m 1H | 38 38 s 3H | 37 37 s 3H | 23 23 d 3H J 9 | 15 15 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2OCCOC2C1 | ir: 2 3 2 2 2 2 3 2 1 2 14 11 1 1 3 2 2 1 2 3 4 4 5 3 5 5 13 7 5 8 8 13 4 12 8 2 2 2 2 1 7 5 2 1 1 3 3 0 5 36 39 9 2 5 10 13 3 0 4 3 2 1 2 4 3 3 4 10 21 11 5 8 8 6 3 2 2 6 2 6 2 5 3 9 4 3 2 8 3 3 2 2 3 6 2 2 5 3 26 3 3 3 2 4 6 11 8 3 8 7 2 2 3 3 2 1 1 2 7 2 1 2 2 2 3 2 2 2 2 1 1 2 3 1 1 1 1 2 4 2 7 11 3 1 4 70 1 5 3 7 7 3 7 2 3 6 9 100 4 1 1 3 14 8 2 2 2 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 2 1 2 2 2 3 3 3 4 6 6 39 18 13 5 3 2 2 3 1 1 1 1 1 1 2 2 2 1 1 2 2 2 2 2 13 15 19 16 5 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 s 1H | 85 84 s 1H | 80 79 s 1H | 79 79 dd 1H J 22 33 | 75 75 ddd 1H J 21 35 77 | 72 71 s 1H | 72 71 dd 1H J 77 102 | 41 41 t 2H J 65 | 39 38 m 7H | 38 37 m 2H | 31 30 dt 2H J 10 117 | 28 26 m 4H | 19 19 p 2H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)n2cc(-c3nc(Cl)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1 | ir: 4 4 2 6 8 6 6 11 8 10 10 24 28 25 44 9 14 8 4 4 3 3 7 5 9 18 10 10 31 4 3 15 11 9 6 8 12 44 19 9 15 13 54 24 10 10 3 3 4 2 5 8 26 56 9 15 6 4 4 11 6 10 6 2 30 24 17 14 43 5 10 5 3 3 4 3 4 4 1 2 7 17 3 1 66 1 5 3 16 11 4 3 10 20 72 12 1 3 9 61 3 3 4 3 2 9 7 5 49 5 5 3 0 33 7 21 3 5 4 7 2 5 4 6 8 26 10 12 100 7 6 21 0 4 9 1 1 5 7 58 25 51 11 6 13 17 35 8 11 38 6 3 5 7 17 72 7 5 14 3 6 3 9 2 2 3 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 4 33 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 4 2 2 4 3 6 30 33 29 7 6 9 9 11 3 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 89 89 s 1H | 86 86 dp 2H J 14 101 | 85 84 s 1H | 78 77 m 2H | 72 72 m 2H | 24 24 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1cnc(-c2ccc(OCc3ccccc3)cc2)nc1 | ir: 2 1 2 1 1 1 1 1 3 2 1 1 1 1 5 4 2 2 1 1 1 1 1 1 1 2 10 10 14 5 5 5 4 1 3 5 16 100 97 56 48 26 3 6 3 2 1 1 4 2 1 1 2 3 7 15 15 10 2 0 1 1 1 1 3 6 11 5 7 4 6 6 2 1 2 2 1 4 4 2 1 1 1 1 1 1 2 4 5 10 1 1 1 1 2 1 2 4 4 2 1 1 1 3 2 2 3 1 1 1 1 1 0 1 1 1 1 3 11 12 5 4 4 3 0 5 46 36 4 1 0 2 2 2 6 9 6 2 1 2 1 6 36 83 9 5 2 4 7 13 30 36 27 10 7 4 19 64 2 2 1 0 13 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 5 32 49 36 15 4 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 s 2H | 80 80 m 2H | 74 73 m 4H | 73 73 m 1H | 72 71 m 2H | 51 50 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C(=O)O)nnn1Cc1ccc(Br)cc1 | ir: 1 2 4 2 1 1 1 2 6 7 1 2 1 2 3 5 22 21 2 3 7 10 24 11 12 5 2 1 2 1 2 1 1 2 1 1 6 7 2 1 1 2 1 1 1 2 2 2 5 9 5 1 3 3 7 30 24 0 2 3 1 0 1 2 1 1 1 2 4 6 4 4 2 1 3 4 3 46 100 40 29 2 1 1 1 1 2 1 1 1 3 4 8 3 6 2 2 1 2 3 1 1 1 1 1 1 1 1 0 1 13 3 1 1 3 7 5 26 9 13 10 3 2 6 9 6 2 5 5 6 3 2 1 2 1 1 1 1 3 2 17 3 2 3 2 7 35 20 4 7 4 5 62 56 0 2 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 2 1 2 3 3 4 6 8 11 10 61 59 9 5 8 4 2 1 4 7 91 39 7 5 2 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 74 m 2H | 73 73 dt 2H J 9 76 | 55 55 d 2H J 9 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCN1C(=O)C=CC1=O | ir: 1 7 2 3 5 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 3 2 1 1 2 2 1 1 5 3 1 2 3 2 1 2 5 4 3 14 47 100 17 4 0 2 3 2 0 2 2 1 1 2 2 2 1 2 2 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 9 2 1 1 1 1 2 1 1 1 2 2 2 2 3 4 5 2 6 4 4 4 5 2 5 3 9 7 7 16 8 4 4 3 2 1 2 1 2 1 3 5 2 3 3 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 4 14 38 65 10 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 4 3 3 2 1 1 2 2 2 4 8 5 2 2 14 43 13 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 67 67 s 1H | 36 35 t 2H J 59 | 17 16 p 2H J 60 | 13 12 m 19H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ncc(Br)cc1C | ir: 10 16 63 53 31 24 14 14 13 13 9 7 10 10 9 12 38 30 3 6 7 5 5 5 6 4 4 6 6 5 6 11 38 13 11 10 12 53 45 14 15 7 6 4 4 5 5 4 4 5 5 5 5 4 5 6 8 5 5 5 6 6 9 5 16 10 6 6 9 6 12 15 12 6 9 9 14 16 33 10 7 5 4 5 7 6 32 36 7 18 18 11 5 6 5 5 5 5 5 6 6 19 17 5 5 5 3 7 13 20 66 62 0 19 20 10 6 17 13 22 13 7 9 13 14 11 100 60 27 24 10 21 8 7 5 4 4 5 5 4 5 6 6 4 23 10 7 5 5 7 6 7 24 21 11 7 6 4 10 7 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 7 7 7 6 5 6 7 6 5 5 6 6 4 11 34 40 14 20 30 30 7 5 5 6 7 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 86 86 d 1H J 16 | 79 79 m 1H | 43 43 q 2H J 64 | 25 25 s 3H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCNC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1 | ir: 5 4 5 3 3 3 9 6 5 3 3 1 0 3 7 4 1 6 2 2 1 1 2 3 4 8 9 5 4 4 2 1 2 6 6 8 15 26 24 15 12 9 8 4 8 7 4 2 3 7 12 4 5 48 15 14 9 4 2 2 2 9 3 1 2 5 3 3 3 41 4 19 4 3 1 4 4 2 2 1 2 3 2 15 34 4 3 9 4 14 5 5 3 6 1 4 11 8 5 5 8 3 3 3 7 5 1 6 7 5 11 28 48 23 1 4 12 3 9 6 12 14 13 16 9 9 5 8 6 6 3 3 8 4 4 3 2 3 1 3 2 5 14 14 49 100 68 25 18 3 2 5 13 4 4 2 2 1 1 2 4 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 5 6 3 5 6 3 4 2 4 5 20 25 7 56 60 24 8 8 1 4 3 2 1 2 2 1 1 2 6 3 2 4 4 1 1 2 10 18 35 33 10 6 3 1 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 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 t 1H J 51 | 76 75 m 4H | 74 74 m 2H | 73 72 dt 2H J 9 82 | 36 36 s 2H | 35 34 q 2H J 50 | 29 28 m 1H | 29 28 m 2H | 28 28 m 1H | 28 27 m 2H | 26 26 m 3H | 23 22 m 2H | 21 19 m 4H | 19 16 m 5H | 16 15 ddt 1H J 51 65 116 | 11 10 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC(N)(CCCOCc1ccccc1)C(F)F | ir: 2 3 3 3 2 4 3 3 3 4 3 3 3 3 3 6 4 3 3 3 3 3 4 3 3 3 3 2 3 3 9 4 3 6 4 2 5 5 7 4 12 3 6 4 4 5 3 3 3 3 5 5 4 5 15 29 33 48 27 11 6 5 6 4 4 4 5 8 13 6 7 20 8 16 10 5 3 3 4 3 3 3 3 3 3 3 3 3 6 6 4 3 4 5 4 3 3 4 4 3 4 3 3 3 3 3 4 3 3 4 4 3 3 3 3 3 3 4 6 6 4 8 5 5 4 6 5 4 5 5 5 6 8 11 41 19 11 6 3 6 3 3 4 23 7 4 4 3 3 3 3 7 4 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 2 3 2 3 2 3 3 3 3 3 2 6 4 3 2 2 2 3 2 2 3 3 3 2 3 3 3 3 2 3 2 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 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 3 3 4 3 4 3 3 3 3 3 3 3 4 6 7 3 9 21 13 6 4 4 4 2 3 3 3 2 4 6 5 16 36 29 6 4 4 5 4 100 78 0 6 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 74 73 m 5H | 45 44 d 2H J 8 | 36 34 m 2H | 24 23 t 2H J 33 | 21 19 m 1H | 18 16 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1cc(NCc2ccco2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12 | ir: 5 6 5 2 4 12 12 20 12 9 8 10 5 4 7 12 5 5 2 5 7 9 11 11 4 4 3 4 6 3 2 3 4 3 4 5 6 7 6 6 2 3 2 2 2 4 3 2 7 2 3 3 5 33 19 2 3 5 2 4 4 5 10 10 4 6 6 5 11 5 6 4 3 3 4 3 3 2 2 3 3 3 2 6 4 2 2 2 3 3 3 3 3 3 6 3 4 3 1 2 2 3 5 6 3 5 28 17 10 3 3 2 2 2 2 2 2 3 5 3 3 2 7 11 8 4 4 4 4 3 2 7 3 9 13 5 2 4 5 24 8 5 8 16 23 18 12 10 6 49 14 9 21 14 11 5 5 10 4 1 2 9 2 100 4 2 3 2 2 2 2 1 2 2 2 2 2 1 2 2 1 1 39 0 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 2 2 1 1 2 2 1 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 3 3 3 4 4 5 9 10 10 18 9 3 6 3 3 4 2 2 2 2 2 2 2 4 3 3 10 10 29 50 57 39 31 17 10 5 7 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 2 2 2 2 1 1 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; 1HNMR: 88 88 s 1H | 80 79 s 1H | 79 79 d 1H J 20 | 76 76 t 1H J 16 | 75 75 d 1H J 22 | 73 72 ddd 1H J 21 35 77 | 72 71 m 2H | 68 67 t 1H J 45 | 64 64 dd 1H J 16 50 | 63 63 ddt 1H J 9 18 51 | 47 47 dd 2H J 9 44 | 30 30 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccc(Nc2cc(=O)[nH]cc2C(=O)NCCCO)c(F)c1 | ir: 2 2 1 2 5 5 4 2 12 3 1 3 4 8 12 5 2 3 5 6 3 3 4 9 3 2 2 3 3 9 12 2 3 2 1 4 3 5 2 1 2 3 5 11 21 5 4 0 6 3 2 3 2 7 19 2 3 14 2 2 2 2 1 1 2 2 4 6 1 2 1 1 5 18 2 2 3 2 1 1 1 1 2 1 1 2 1 2 5 8 6 5 4 4 2 11 9 9 12 2 1 8 2 1 1 1 0 1 1 1 5 3 1 1 0 1 2 1 3 1 1 2 1 2 2 2 2 1 1 2 1 2 2 3 1 1 1 1 1 2 6 5 1 2 1 1 1 14 6 12 3 18 8 13 4 51 5 3 1 5 6 0 100 2 1 1 1 0 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 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 2 1 1 1 1 1 2 1 1 1 1 3 2 1 2 2 2 3 3 5 7 10 7 8 13 8 32 35 22 27 19 8 11 5 3 2 3 35 6 2 2 2 3 4 6 15 9 33 5 7 3 1 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 d 1H J 27 | 83 83 d 1H J 65 | 75 74 t 1H J 53 | 74 73 m 2H | 72 72 m 1H | 69 69 s 1H | 36 36 dd 1H J 48 61 | 36 35 m 2H | 33 33 q 2H J 57 | 31 30 s 1H | 17 17 p 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCOc1c(F)cc(C(=O)NC(C)(C)C#C)cc1F | ir: 11 7 5 8 14 5 5 5 3 2 3 4 6 3 9 4 4 3 3 5 24 28 22 12 39 30 6 5 3 4 2 5 10 2 3 6 10 3 8 12 17 60 99 21 9 5 3 0 2 2 1 0 1 2 3 3 5 6 6 6 13 12 8 5 11 25 32 28 33 35 8 10 4 12 8 21 28 55 26 9 8 5 1 1 2 2 1 1 2 2 1 2 3 5 3 2 5 10 6 4 2 1 2 4 3 4 1 2 2 2 11 2 1 1 1 2 6 2 1 11 2 4 3 3 4 3 5 2 3 9 7 5 5 2 2 2 3 29 35 4 2 4 6 82 100 5 26 54 7 3 2 6 6 2 1 1 2 1 1 1 1 1 3 1 1 0 1 1 1 0 1 1 1 1 3 1 13 7 3 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 2 1 2 1 2 1 1 2 2 1 2 4 6 7 28 9 20 18 15 13 2 2 6 3 2 1 1 2 2 1 2 2 3 11 26 3 4 2 3 3 6 59 70 29 4 2 3 2 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 m 2H | 64 64 s 1H | 48 48 d 2H J 24 | 25 25 t 1H J 26 | 23 23 s 1H | 17 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](NC(=O)c1cccc2c1ccn2-c1ccnc(N)n1)c1ccccc1 | ir: 3 2 2 2 2 2 5 3 4 3 3 2 3 5 3 4 3 2 1 2 2 1 1 2 2 5 4 3 5 9 11 15 2 3 5 5 11 23 25 11 19 27 33 12 3 4 9 2 4 1 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 3 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 2 1 6 4 1 1 1 1 0 1 0 1 1 2 1 1 1 1 1 2 3 2 5 4 4 3 2 1 10 4 4 2 1 2 2 1 8 2 1 1 8 5 3 4 7 9 11 16 12 8 22 28 19 54 9 7 11 4 2 5 2 3 5 13 69 7 4 1 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 2 2 2 1 1 4 13 5 47 19 8 7 4 5 2 1 1 0 2 1 1 1 2 1 2 3 13 9 3 4 2 2 5 26 7 3 3 4 4 100 6 3 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 42 | 78 78 m 1H | 78 77 m 2H | 75 74 dd 1H J 66 75 | 74 73 d 1H J 42 | 74 73 d 4H J 45 | 73 72 m 1H | 70 69 m 2H | 63 63 s 2H | 48 48 m 1H | 20 19 dqd 1H J 49 72 135 | 18 17 dqd 1H J 49 71 135 | 10 9 td 3H J 15 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(O)c(=O)c2cc(F)c(F)cc21 | ir: 4 4 7 4 1 2 3 4 2 5 6 4 5 12 48 51 83 94 100 61 32 11 5 3 3 2 3 3 4 4 2 0 2 5 6 8 4 4 4 1 4 5 5 10 24 22 14 1 1 2 2 1 1 3 1 0 2 4 3 1 2 6 5 5 36 35 13 9 9 5 6 4 5 7 8 13 8 6 10 8 11 27 38 4 4 4 2 3 3 5 36 18 4 10 19 37 62 34 13 3 5 7 7 3 4 2 0 1 2 1 0 1 3 19 6 1 2 2 1 1 2 1 1 1 2 1 1 2 2 3 2 1 1 1 3 6 11 1 1 8 6 2 1 2 4 2 2 0 2 53 36 8 3 3 24 22 2 1 1 4 30 23 2 9 4 3 1 1 1 1 1 2 2 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 20 21 32 31 24 7 7 7 25 27 20 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 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; 1HNMR: 91 91 s 1H | 79 78 dd 1H J 46 121 | 71 71 q 1H J 9 | 65 64 dd 1H J 43 121 | 38 38 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC1(C)C(=O)CCc2ccccc21 | ir: 9 10 1 4 7 5 4 8 16 12 4 5 6 4 15 12 32 4 5 9 44 49 5 5 5 3 3 4 22 10 4 7 7 7 3 7 10 13 4 8 7 0 100 76 12 14 5 8 7 5 10 7 4 1 4 7 6 2 5 7 6 5 9 11 10 19 11 10 4 4 22 32 58 16 21 16 9 9 8 8 5 5 10 14 19 4 7 9 32 15 15 19 11 11 8 6 3 3 6 6 2 6 20 10 3 4 8 8 3 5 7 11 16 18 9 7 5 9 19 9 4 16 26 52 27 39 16 13 10 8 9 6 7 7 6 5 14 30 37 10 9 11 9 17 62 57 12 6 6 38 25 2 3 7 5 2 4 6 8 4 6 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 5 5 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 6 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 3 5 9 7 4 6 12 8 7 6 10 48 45 10 22 20 39 87 69 38 20 11 33 12 16 10 15 8 4 6 6 4 3 4 5 3 3 5 5 3 3 4 5 3 3 5 4 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 4 4 3 3 5 4 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; 1HNMR: 73 72 m 3H | 71 70 dddd 1H J 12 21 43 50 | 57 56 ddt 1H J 71 108 161 | 52 52 dq 1H J 14 163 | 50 50 dq 1H J 13 108 | 30 28 m 4H | 28 27 m 1H | 27 26 ddt 1H J 15 71 148 | 15 14 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc(-c2ccc3ncn(CC4CCCCC4)c3c2)[nH]n1 | ir: 4 4 6 3 1 7 5 17 16 33 3 5 3 2 2 1 2 1 2 1 2 3 3 4 1 2 2 1 1 1 2 1 2 21 4 1 2 3 20 3 2 2 2 5 4 8 18 18 100 37 10 1 3 16 4 22 6 8 4 4 2 2 1 1 1 1 3 4 3 4 3 1 3 2 7 7 2 2 1 1 2 22 13 3 2 5 7 12 8 6 2 1 3 2 4 3 4 8 14 33 6 5 4 7 5 4 2 4 4 5 2 60 9 20 14 15 21 23 9 6 7 3 1 2 2 2 1 2 2 1 1 2 5 2 1 3 3 2 2 2 2 1 2 3 4 32 38 6 4 1 16 8 5 6 7 7 4 10 14 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 2 4 3 2 5 3 2 1 5 3 5 18 9 16 19 12 52 46 12 17 4 2 1 1 1 2 1 1 1 2 1 1 2 3 2 3 3 4 5 13 30 35 77 17 16 12 4 2 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 81 80 d 1H J 9 | 80 80 dd 1H J 22 75 | 78 78 d 1H J 22 | 78 78 d 1H J 73 | 76 75 d 1H J 33 | 69 69 d 1H J 33 | 42 41 dd 2H J 9 57 | 19 18 hept 1H J 57 | 16 14 m 7H | 14 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1cccc2cc(C3=NCC(CN4CCS(=O)CC4)S3)[nH]c12)S(=O)(=O)c1ccccn1 | ir: 7 2 2 4 3 5 2 6 14 13 9 6 8 11 66 16 3 9 27 12 39 3 4 2 14 4 3 16 4 6 3 2 2 4 7 2 4 11 57 17 15 0 21 9 13 9 11 3 5 4 5 24 7 10 28 10 3 2 3 4 2 0 7 9 18 68 4 11 10 4 5 4 4 6 3 2 4 5 11 8 8 26 16 9 21 39 16 100 11 14 3 3 4 4 10 4 6 4 4 24 6 6 13 3 5 17 33 17 13 7 9 3 4 3 3 2 5 5 4 5 5 7 3 7 10 24 2 3 6 22 7 6 26 10 9 10 13 3 11 14 4 3 3 3 4 17 2 5 3 3 4 2 2 14 3 13 21 2 2 3 5 4 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 5 4 4 5 3 5 4 5 9 13 8 4 49 17 18 13 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 3 2 3 4 3 5 12 43 9 34 5 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; 1HNMR: 98 98 s 1H | 85 85 dd 1H J 17 41 | 80 79 ddd 1H J 17 69 86 | 79 79 dd 1H J 16 84 | 76 75 dt 1H J 20 73 | 75 75 ddd 1H J 15 42 70 | 74 74 m 1H | 74 73 dd 1H J 16 72 | 73 72 d 1H J 21 | 44 43 dd 1H J 41 98 | 41 41 dd 1H J 42 99 | 37 37 p 1H J 40 | 35 35 s 2H | 31 30 dd 1H J 38 108 | 30 29 m 4H | 28 28 dd 1H J 39 109 | 27 27 t 4H J 55 | 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(C(=O)OCc2ccccc2)(C(N)=S)CC1 | ir: 6 7 6 5 4 6 6 7 6 9 9 10 4 4 5 3 3 4 3 3 2 3 3 5 3 3 3 9 29 11 10 6 2 3 3 3 4 4 5 6 33 4 4 3 3 3 3 2 2 3 3 2 3 3 2 2 3 4 4 3 3 4 3 2 3 6 3 3 3 5 2 2 3 3 3 2 2 3 4 5 6 3 2 2 3 3 3 3 4 4 3 3 3 2 2 3 5 4 3 3 3 3 2 3 3 3 3 3 3 11 3 3 4 3 3 5 4 9 11 12 14 8 4 6 4 6 7 4 5 4 4 7 4 2 4 18 4 5 3 3 3 3 8 25 5 11 3 4 3 2 3 29 4 2 3 4 5 0 100 3 2 4 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 3 3 3 3 3 3 4 8 10 5 4 11 6 8 3 3 3 2 2 3 2 2 2 3 2 2 3 5 11 10 2 2 3 3 3 5 3 3 3 3 5 16 15 3 3 3 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 94 94 s 2H | 74 73 m 6H | 51 51 s 2H | 40 39 ddd 2H J 46 73 128 | 38 37 ddd 2H J 48 75 130 | 26 25 ddd 2H J 46 73 135 | 23 22 ddd 2H J 46 73 137 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1O[C@H](COS(=O)(=O)C(F)(F)F)C[C@H]1Cc1ccccc1 | ir: 9 19 19 9 7 6 4 8 12 5 3 9 9 13 5 3 2 3 1 2 2 1 2 7 11 3 1 1 2 2 14 7 3 3 2 2 2 3 4 16 8 6 12 7 3 5 4 4 9 4 6 3 2 5 3 3 3 4 3 2 1 1 3 3 5 4 11 12 53 24 4 31 13 13 5 8 2 2 7 3 1 2 2 4 11 68 8 1 3 18 2 2 3 3 0 4 16 59 14 4 0 1 4 2 3 3 5 3 2 3 4 12 19 10 3 3 0 6 3 2 4 3 5 3 5 4 2 2 1 2 5 2 3 6 14 7 3 3 1 2 4 6 7 18 100 49 9 0 0 3 2 5 2 3 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 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 2 2 4 3 4 2 3 3 5 5 5 3 5 13 15 10 37 6 8 3 1 2 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 5H | 49 49 m 1H | 44 44 dd 1H J 44 126 | 42 41 dd 1H J 44 126 | 30 29 m 2H | 27 27 m 1H | 24 24 dt 1H J 57 135 | 22 21 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1c(Oc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O | ir: 7 7 1 2 3 3 2 3 3 2 3 2 2 4 2 3 2 2 2 2 2 3 3 2 2 3 2 2 8 5 5 3 3 3 5 17 7 3 3 3 2 4 6 13 90 25 7 6 6 6 19 32 36 6 9 6 2 0 3 5 4 18 23 6 6 3 5 19 12 12 10 13 28 31 19 9 5 5 21 22 3 5 6 9 4 2 4 3 2 2 4 7 5 6 19 5 7 15 7 3 2 2 3 6 17 18 6 3 0 5 4 3 5 6 5 3 4 5 5 3 7 11 7 3 4 5 5 4 9 7 10 4 2 3 4 1 2 4 4 4 7 25 17 4 7 23 27 31 19 4 4 7 13 12 3 2 6 15 14 29 6 25 8 6 8 16 7 2 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 2 2 1 2 3 2 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 2 4 4 2 2 3 4 3 3 2 6 6 7 5 13 24 20 62 97 9 16 8 11 16 7 8 4 3 3 2 2 2 3 3 2 2 4 4 6 5 4 16 81 100 35 11 7 3 4 4 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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; 1HNMR: 99 99 s 1H | 70 69 m 1H | 68 67 m 1H | 65 65 d 2H J 21 | 60 59 m 2H | 25 24 q 2H J 74 | 23 23 s 3H | 23 23 s 6H | 12 12 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C=C(OS(=O)(=O)C(F)(F)F)CC(C(F)(F)F)C1 | ir: 13 2 2 4 4 3 2 6 16 1 4 9 7 3 4 8 0 1 1 1 0 1 2 1 1 2 9 7 4 3 1 1 0 0 1 1 0 1 2 4 1 0 0 1 1 2 3 4 6 2 1 1 7 7 4 1 1 2 5 10 2 2 1 0 0 1 1 1 4 18 15 2 1 1 6 2 1 6 26 12 9 2 1 1 15 82 17 1 17 5 0 0 1 1 2 1 1 8 16 5 4 4 10 2 2 5 1 1 2 5 25 18 21 8 3 1 3 3 1 2 8 2 1 3 7 3 2 2 1 1 1 1 1 1 2 3 1 1 1 2 11 10 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 13 100 15 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 3 2 3 4 2 3 4 4 6 3 10 7 18 6 4 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 61 60 q 1H J 10 | 34 33 m 1H | 32 31 m 1H | 30 29 m 1H | 29 28 m 1H | 27 26 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N(C)C1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2 | ir: 4 9 13 23 5 10 7 3 8 13 13 19 12 15 12 4 2 4 8 3 2 3 4 2 4 5 2 2 1 2 3 2 2 2 3 6 6 6 5 1 1 3 3 0 1 3 2 4 3 3 1 1 2 3 5 16 28 4 5 2 3 2 2 1 3 3 3 1 4 3 4 1 10 4 2 1 3 3 1 2 2 8 2 2 4 5 3 4 12 7 1 2 3 3 2 3 5 3 5 2 5 3 7 2 12 26 10 6 6 3 2 3 4 5 5 5 4 4 4 4 10 7 3 13 6 14 7 3 4 11 2 2 2 2 3 4 3 2 2 14 12 5 2 2 2 2 3 5 100 15 21 18 4 8 2 3 3 1 1 2 2 3 4 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 15 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 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 2 3 4 2 2 4 3 2 3 5 6 0 20 9 7 19 4 8 6 2 2 3 1 1 2 3 1 1 2 2 1 1 2 3 4 6 10 12 13 74 85 9 12 3 2 2 2 2 1 1 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 76 75 m 2H | 68 67 m 2H | 51 51 t 1H J 50 | 42 41 q 2H J 66 | 39 39 tq 1H J 16 59 | 32 32 td 2H J 51 58 | 28 28 m 5H | 26 25 m 4H | 23 22 dtt 2H J 36 48 59 | 19 18 p 2H J 61 | 18 17 m 2H | 15 14 m 2H | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(CO/N=C(/c2ccccc2)c2noc(=O)[nH]2)cs1 | ir: 5 5 5 7 3 6 10 8 4 6 5 6 4 11 5 7 8 6 4 21 13 3 6 4 2 9 10 7 25 30 46 71 79 36 20 22 12 12 7 4 5 12 7 3 3 3 2 1 2 2 2 2 5 4 2 11 3 3 2 1 2 4 2 2 3 12 4 3 3 8 4 2 2 2 1 1 2 2 3 2 2 1 1 1 2 5 1 1 3 4 4 1 2 3 3 1 2 1 1 2 2 2 3 2 3 4 3 4 4 3 2 1 1 1 1 1 3 30 0 3 7 5 10 15 11 1 1 3 54 3 1 3 2 3 13 11 5 7 1 2 2 1 2 9 19 8 6 9 12 14 4 13 25 24 6 4 3 10 34 21 4 3 1 2 1 1 1 1 1 0 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 3 7 16 25 100 23 7 2 2 3 2 1 1 2 2 2 1 3 3 4 2 7 6 20 4 4 4 5 19 32 4 4 3 9 57 32 8 3 2 1 1 2 2 1 1 1 2 1 1 2 3 2 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 0 1 1 1 0 1 1; 1HNMR: 88 88 s 1H | 77 77 m 2H | 75 75 m 2H | 75 74 m 1H | 66 66 t 1H J 9 | 62 62 s 2H | 49 49 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-n2cncn2)cc(C=O)c1N | ir: 4 2 1 5 4 3 8 2 3 1 3 7 7 3 2 4 5 12 19 21 16 7 6 4 5 2 2 4 8 2 2 3 3 8 4 5 3 3 17 32 2 3 3 3 2 3 3 5 3 1 2 3 2 1 2 3 2 1 2 4 15 8 9 7 4 3 3 4 3 1 3 4 3 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 3 3 3 4 1 1 3 4 3 2 4 11 1 3 4 2 2 6 3 5 10 3 4 2 3 3 3 2 1 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 2 1 1 3 4 2 5 5 5 2 2 4 5 6 32 16 81 7 3 2 3 34 2 4 2 1 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 3 2 5 7 5 1 3 4 2 2 2 3 2 1 2 2 1 2 2 2 3 100 11 4 2 1 2 3 1 2 4 4 4 85 27 83 2 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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; 1HNMR: 90 90 d 1H J 16 | 82 82 d 1H J 16 | 81 80 d 1H J 23 | 74 74 d 1H J 20 | 60 60 s 2H | 23 23 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1C2CCC(C2)N1C(=O)OCC | ir: 5 5 7 14 9 8 5 5 4 4 3 3 6 10 12 3 3 5 5 3 3 3 4 8 4 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 3 3 3 4 4 4 4 4 4 4 7 6 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 3 3 5 3 3 3 3 3 3 5 3 3 3 3 3 3 3 3 6 3 3 3 3 3 3 3 4 4 12 16 8 12 9 6 5 8 12 13 5 5 5 3 3 3 4 3 3 4 5 6 6 7 17 3 4 5 5 5 3 3 3 3 3 3 3 3 3 3 0 100 66 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 3 4 5 4 4 3 5 7 5 16 9 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 42 42 q 4H J 66 | 39 38 qqd 2H J 11 25 39 | 23 22 m 1H | 21 20 m 2H | 20 19 m 1H | 18 17 m 2H | 13 12 t 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c2c(cc3c(=O)cc(C(=O)O)oc13)CCCC2 | ir: 1 3 3 1 1 2 1 1 1 2 4 2 1 5 3 3 11 4 4 4 22 31 35 24 3 5 10 1 0 1 2 0 1 1 2 3 3 1 2 0 1 3 7 6 2 1 1 1 1 1 2 1 1 2 4 1 1 4 2 2 2 1 1 2 12 31 48 4 2 1 1 1 1 1 1 1 9 10 28 8 5 31 5 1 1 1 1 2 1 2 1 1 2 4 6 2 1 1 0 1 1 1 0 2 4 1 1 1 2 2 9 7 4 3 5 4 13 11 11 16 5 2 3 2 4 2 1 3 14 2 1 1 1 1 1 1 10 1 1 2 6 1 1 1 1 3 8 100 7 7 2 2 6 5 1 1 0 0 0 1 1 1 8 4 1 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 2 2 2 4 14 4 4 3 12 33 5 1 1 1 1 0 1 8 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 75 75 t 1H J 9 | 68 67 s 1H | 28 27 m 7H | 18 17 m 4H | 17 16 dtd 2H J 66 74 142 | 10 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1cccc(-c2cccc3nc(N)nn23)c1 | ir: 2 1 0 2 3 3 2 1 2 1 1 1 2 1 1 1 1 4 8 9 5 1 1 5 3 1 1 4 2 1 2 9 11 26 34 6 2 2 1 4 5 3 4 24 19 17 84 32 43 23 4 4 4 3 3 5 4 7 21 6 22 32 13 11 10 11 8 17 19 8 5 8 11 10 18 4 3 15 10 4 3 5 9 3 1 2 3 9 17 11 17 11 5 19 3 3 3 4 5 6 7 5 4 2 2 7 18 8 4 2 1 1 1 2 3 4 6 10 23 13 11 10 6 19 14 12 17 23 5 13 7 17 29 12 42 50 19 11 4 6 40 43 10 2 1 7 22 14 20 5 2 1 2 6 2 6 16 8 2 1 1 10 13 4 2 2 1 1 1 1 1 1 1 8 8 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 0 1 1 1 1 5 7 8 6 20 31 54 30 79 100 82 20 11 7 7 8 5 3 4 3 4 9 8 14 22 21 16 10 5 5 6 65 28 6 3 3 2 3 3 3 3 2 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0; 1HNMR: 80 79 m 2H | 79 78 td 1H J 10 22 | 78 78 dd 1H J 14 87 | 76 75 dd 1H J 75 88 | 75 74 dd 1H J 72 81 | 72 72 ddt 1H J 9 21 81 | 60 60 s 2H | 31 30 dddd 1H J 9 62 74 132 | 13 13 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC(=O)N1CCC(n2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1 | ir: 7 10 19 7 7 6 7 9 2 4 4 10 5 4 6 5 8 17 6 6 14 10 17 8 9 8 28 58 21 5 2 3 4 4 6 18 7 16 4 5 5 2 3 2 4 7 3 4 5 8 13 11 8 1 13 28 11 12 10 16 16 8 28 28 46 67 30 48 15 8 10 23 36 20 57 48 65 2 6 4 10 9 8 2 7 6 9 13 4 6 9 14 11 20 9 6 13 15 6 6 7 6 2 5 6 6 22 29 14 26 11 9 13 14 4 5 7 7 6 18 15 14 12 6 24 64 70 64 24 14 19 25 37 11 25 35 19 21 27 15 9 17 10 6 5 7 11 28 21 12 8 4 8 16 7 19 16 13 4 4 3 2 4 14 6 1 1 2 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 1 2 2 1 0 1 2 1 1 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 3 2 1 2 2 2 1 3 4 1 3 5 8 3 6 4 7 4 4 6 8 8 16 6 11 31 35 28 21 18 23 10 6 9 9 4 13 4 10 24 21 30 23 24 16 19 26 100 50 14 21 30 29 6 5 4 2 2 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 3 2 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 93 92 d 1H J 71 | 81 80 dd 1H J 49 82 | 79 78 s 1H | 76 76 m 2H | 72 71 dd 1H J 22 121 | 71 70 ddd 1H J 22 82 102 | 45 44 m 3H | 37 36 ddd 2H J 55 81 115 | 36 36 t 2H J 70 | 36 35 ddd 2H J 55 82 115 | 22 21 dddd 2H J 31 55 84 137 | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1ccc(C2=CCN(Cc3ccccc3)CC2)cc1 | ir: 4 3 1 2 3 1 3 3 2 1 2 1 4 2 3 3 1 2 4 5 3 1 2 2 2 3 1 1 2 3 10 10 3 1 4 5 4 0 11 16 66 38 7 1 5 7 4 2 1 2 3 7 6 16 21 21 16 7 5 5 6 6 1 5 2 3 3 17 35 45 6 4 3 5 8 10 7 8 4 5 9 13 3 2 6 12 18 9 22 9 13 2 2 3 2 2 3 10 14 6 4 3 2 2 2 1 2 2 2 4 3 3 1 6 2 7 5 5 6 5 5 3 1 3 4 3 6 6 5 2 4 5 4 18 15 27 18 4 1 3 3 7 11 14 6 7 10 33 7 4 4 10 4 15 3 1 1 1 1 1 1 0 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 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 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 1 0 1 1 1 1 1 3 2 3 2 3 1 3 2 3 5 5 35 33 79 40 100 20 9 5 5 5 2 4 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 73 73 s 3H | 72 72 m 2H | 72 71 dt 2H J 9 81 | 61 61 tt 1H J 10 33 | 37 37 s 2H | 33 33 dt 2H J 10 33 | 29 28 dd 2H J 43 54 | 28 28 ddd 2H J 11 42 54 | 27 26 tt 2H J 10 84 | 16 15 tt 2H J 67 84 | 14 13 h 2H J 70 | 10 10 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCNc1nc(Cl)nc2c(C(C)C)csc12 | ir: 23 20 17 11 11 10 7 10 12 10 8 9 8 7 7 8 10 8 7 8 9 10 7 8 8 9 8 8 8 8 7 9 8 7 8 9 12 19 100 70 13 8 9 7 7 8 8 8 7 7 7 8 8 7 9 9 11 12 14 8 8 9 10 8 8 7 8 8 8 10 9 9 9 7 9 9 8 7 7 7 7 7 7 9 7 7 8 8 7 7 8 8 7 7 7 8 7 7 8 7 7 7 7 9 7 15 9 8 9 8 8 17 13 11 8 10 13 9 9 11 10 9 7 8 8 9 8 8 8 7 9 8 9 8 8 9 17 9 9 11 9 7 35 47 44 9 8 10 10 0 45 23 11 73 17 9 9 13 9 6 7 9 8 5 7 9 7 5 7 9 7 5 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 7 8 7 7 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 7 7 8 7 7 7 8 7 7 7 7 7 7 7 7 7 7 8 7 7 7 8 7 7 7 8 8 7 7 8 7 7 8 8 8 7 7 9 9 9 9 11 9 9 11 10 12 9 12 12 10 8 9 8 7 7 8 8 8 7 8 8 7 7 9 10 9 10 15 32 32 28 11 11 12 8 8 7 7 7 8 7 7 7 7 7 7 7 8 7 7 7 7 7 7 7 8 7 7 7 8 7 7 7 8 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: 76 75 t 1H J 47 | 73 72 s 1H | 60 59 ddt 1H J 58 102 168 | 52 52 m 1H | 52 51 dq 1H J 12 170 | 43 42 ddt 2H J 14 48 60 | 34 33 heptd 1H J 7 66 | 14 14 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1ccc(F)cc1)N[C@H]1CC[C@@H](Nc2ccnc3cc(Cl)ccc23)CC1 | ir: 2 3 4 3 2 8 4 5 2 3 5 4 4 5 3 1 7 4 8 9 11 4 7 5 13 5 5 7 6 7 7 9 15 22 5 7 6 5 9 7 3 2 1 2 4 10 4 2 16 9 5 7 8 2 4 10 21 5 5 8 2 3 1 1 1 1 1 2 5 5 2 3 6 6 7 8 3 3 4 3 1 3 1 1 1 2 6 4 2 1 1 2 0 14 1 7 7 3 1 1 3 4 2 3 4 3 1 6 3 12 3 13 19 10 3 10 7 3 5 3 2 3 0 10 10 4 4 2 3 4 3 2 4 3 2 2 7 3 13 19 4 10 8 13 30 73 20 30 24 15 7 3 5 3 6 19 2 2 2 0 100 6 1 1 2 9 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 3 7 2 0 1 4 4 5 3 12 11 6 19 65 39 8 3 2 3 3 2 2 1 2 1 1 1 1 2 4 3 2 5 9 8 9 34 40 8 29 12 7 3 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 0 0; 1HNMR: 85 84 d 1H J 42 | 79 78 m 2H | 74 73 ddt 2H J 9 34 81 | 73 72 dd 1H J 22 88 | 71 71 m 2H | 66 65 d 1H J 40 | 59 59 d 1H J 88 | 45 44 d 1H J 84 | 36 35 m 2H | 35 34 m 1H | 34 33 dtt 1H J 34 60 84 | 20 18 m 5H | 17 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CC(c2ccccc2)C(=O)N1O | ir: 39 4 1 1 2 1 1 2 3 4 1 5 2 2 2 3 2 2 2 3 9 2 1 1 1 1 3 7 6 15 12 34 17 7 2 1 1 2 2 49 68 8 72 45 9 5 9 3 2 3 2 2 1 1 1 2 1 1 4 5 5 3 1 1 2 4 7 3 7 9 5 5 5 2 2 2 3 1 4 4 1 1 1 1 1 1 4 12 2 4 4 5 3 19 83 36 36 34 6 3 3 3 3 11 22 1 2 1 1 1 1 2 3 1 1 1 1 1 1 2 1 3 8 3 5 4 3 7 7 2 19 23 4 2 6 8 6 2 3 0 1 5 25 46 30 1 69 69 2 0 2 37 100 79 9 5 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 2 2 3 3 3 3 2 4 4 2 13 23 18 21 67 27 8 3 3 3 3 15 17 12 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; 1HNMR: 99 99 s 1H | 74 73 m 2H | 74 73 m 3H | 41 41 m 1H | 30 30 dd 1H J 53 154 | 27 27 dd 1H J 53 154 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC(F)(F)C1)c1ccccc1Cl | ir: 2 5 3 3 2 3 4 2 4 2 3 1 1 1 3 1 1 1 1 1 2 2 2 1 6 4 2 1 3 6 7 10 29 47 10 6 3 4 2 2 4 32 21 10 6 0 2 8 2 1 1 2 2 1 1 2 2 2 1 4 2 2 2 4 2 4 3 4 5 4 2 1 1 1 2 5 2 2 2 1 1 1 1 1 2 1 1 1 2 1 1 11 2 2 2 1 2 1 1 2 2 2 1 2 1 3 5 4 1 2 3 3 7 3 8 2 2 2 2 2 4 5 8 2 5 6 5 7 3 10 7 3 11 3 3 1 6 8 3 9 11 4 3 3 2 39 100 32 13 56 4 3 5 1 1 5 1 0 1 1 1 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 2 2 3 3 2 2 4 4 2 5 5 4 10 46 6 6 4 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 3 5 10 21 29 6 3 4 3 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 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 0 1 1; 1HNMR: 75 74 m 2H | 74 73 ddd 1H J 13 21 74 | 73 72 m 3H | 72 71 dt 1H J 22 121 | 71 70 m 2H | 69 68 t 1H J 59 | 61 60 s 1H | 41 40 m 2H | 39 38 m 1H | 37 37 s 2H | 24 23 dtd 1H J 51 126 168 | 21 19 m 3H | 19 17 m 2H | 17 16 ddddt 1H J 28 53 69 80 108 | 16 15 dddd 1H J 43 54 81 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2cc(CN3CCN(c4nccs4)CC3)ccc2c1 | ir: 1 4 2 1 1 3 4 4 2 4 19 35 4 1 0 1 1 1 2 1 1 1 2 2 3 2 5 2 1 4 11 1 1 2 2 2 7 7 1 1 4 33 32 4 3 3 1 3 6 2 2 10 6 15 11 6 19 9 3 5 9 10 5 2 2 5 4 5 4 8 6 1 2 3 4 14 2 6 13 22 10 8 16 16 5 7 24 28 25 6 2 8 4 38 60 8 7 11 9 6 21 13 15 13 21 2 7 3 1 1 2 2 2 28 23 11 5 6 3 3 9 6 19 48 16 8 3 4 18 4 23 27 7 5 12 27 1 2 5 1 2 2 4 1 1 2 6 4 13 2 1 2 18 17 2 3 1 34 3 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 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 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 0 2 1 1 2 2 4 5 9 13 22 13 9 4 6 6 4 3 14 71 35 21 100 70 41 29 4 4 3 3 1 1 0 1 1 0 0 0 1 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 1H | 78 78 m 1H | 77 76 m 2H | 75 75 ddd 1H J 14 68 85 | 74 74 ddd 1H J 12 68 82 | 74 73 m 1H | 72 71 d 1H J 49 | 67 66 d 1H J 49 | 36 35 m 6H | 31 30 t 4H J 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CN1CC2CC(C1)CN(Cc1ccccc1)C2 | ir: 23 26 21 14 20 12 9 14 17 12 9 15 21 13 8 21 26 40 48 51 37 15 12 16 17 20 17 17 17 27 19 21 16 13 17 25 19 11 16 35 74 38 12 19 18 10 13 20 15 7 10 17 12 5 12 22 18 13 15 31 17 7 13 18 10 6 13 25 24 12 14 19 15 6 15 20 25 17 24 18 21 58 40 28 18 21 35 47 61 23 27 20 10 9 15 15 10 32 49 54 31 30 20 15 10 14 21 21 8 23 33 19 8 22 29 12 7 12 16 13 10 20 20 11 8 13 17 17 21 20 20 19 13 20 32 29 15 15 15 12 11 21 37 41 56 25 24 12 9 14 14 15 15 15 14 8 9 15 12 7 10 15 12 6 10 15 12 6 10 15 11 5 11 16 10 5 12 16 10 6 12 16 9 0 59 35 9 7 12 14 9 8 13 13 9 8 12 13 8 8 13 13 8 9 14 13 8 9 14 12 7 9 14 12 7 10 14 12 7 10 15 11 6 10 15 11 6 10 15 11 6 11 15 10 7 11 14 10 7 11 14 10 7 12 14 9 7 12 14 9 8 12 13 9 8 13 13 8 9 13 13 8 9 13 13 8 9 14 12 7 10 15 13 8 11 19 16 12 14 19 23 12 22 28 36 57 63 100 96 68 28 14 12 10 14 15 11 10 13 13 10 8 12 13 9 8 12 13 9 9 12 13 9 9 12 12 9 9 13 12 8 9 13 12 8 9 13 11 8 10 13 11 7 10 14 11 7 10 14 11 7 10 14 10 7 11 14 10 7 11 14 10 8 11 13 10 8 11 13 9 8 12 13 9 8 12 12 9 9 12 12 9 9 12 12 9 9 13 12 8 9 13 12 8 10 13 11 8 10 13 11 8 10 13 11 7 10 14 11 7; 1HNMR: 73 72 m 5H | 36 35 m 4H | 33 32 dd 2H J 35 106 | 29 29 dd 2H J 37 112 | 26 26 dd 2H J 37 112 | 21 20 tt 2H J 35 59 | 19 18 dt 1H J 58 128 | 16 15 dt 1H J 57 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCc2ccccc2)C1=O | ir: 5 5 3 7 4 3 3 4 4 9 2 1 4 6 2 5 8 21 10 4 10 5 4 4 6 8 2 5 3 8 16 16 14 11 8 13 14 15 10 12 23 26 37 79 26 14 7 5 4 4 8 7 5 3 5 5 4 1 2 3 4 3 8 4 12 5 10 4 8 14 21 14 7 8 6 10 14 13 36 53 18 23 6 4 7 4 1 4 2 7 3 2 1 1 1 3 2 6 15 5 2 4 3 3 4 7 3 11 14 9 5 10 2 4 13 20 4 4 12 14 22 10 9 49 71 38 15 21 12 6 6 4 2 10 13 24 15 6 6 7 19 87 61 49 35 43 20 81 36 39 8 8 4 3 2 2 1 2 1 1 3 8 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 0 0 1 1 0 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 3 3 2 1 1 3 4 5 7 8 16 13 37 100 27 5 16 7 7 4 6 7 4 4 4 5 4 4 6 14 27 22 18 15 15 30 82 19 38 16 5 3 3 2 3 2 1 1 3 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 78 77 t 1H J 56 | 75 74 m 9H | 74 73 m 2H | 73 72 m 3H | 45 44 m 2H | 44 43 dt 2H J 8 55 | 43 43 d 1H J 145 | 26 25 d 2H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)COc1cccc2c1CCCC2C(=O)N(Cc1ccccc1)Cc1ccccc1 | ir: 3 4 2 7 4 6 5 7 11 9 9 27 10 17 29 24 12 14 28 35 22 32 35 12 10 9 3 4 7 7 7 25 5 10 3 12 13 22 11 18 20 19 8 11 6 11 10 11 11 6 4 6 3 1 2 2 2 0 1 2 1 4 4 7 1 3 3 7 9 5 5 3 3 3 10 13 16 14 19 72 26 14 20 6 8 6 4 5 12 42 13 22 7 5 5 4 1 9 8 9 8 8 2 2 1 2 3 1 1 2 4 8 11 3 7 3 4 3 6 5 7 9 6 4 12 8 3 5 5 7 5 6 7 7 10 13 6 3 7 4 15 18 22 23 18 9 30 17 11 3 3 1 2 3 1 1 1 4 3 2 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 1 1 1 2 1 1 1 1 1 3 5 6 2 2 4 4 5 8 7 12 16 29 100 39 15 6 5 4 4 4 7 23 51 12 3 1 1 1 1 1 1 1 1 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 72 m 11H | 70 70 m 1H | 68 68 dd 1H J 12 80 | 47 46 s 1H | 45 45 dt 2H J 8 126 | 44 43 dt 2H J 8 126 | 38 37 t 1H J 64 | 30 29 m 2H | 22 21 ddt 1H J 66 90 132 | 21 18 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1cc(Br)sc1Br | ir: 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 3 1 1 0 1 5 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 1 100 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 3 1 10 1 1 1 4 7 3 2 1 0 1 1 0 1 1 1 3 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 2 1 1 1 1 4 2 1 1 1 1 1 1 1 1 1 0 1 1 1 9 1 0 0 0 1 1 0 0 1 1 1 23 0 0 1 1 1 6 2 1 0 1 5 20 10 3 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 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 2 2 1 1 14 5 8 3 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 7 6 9 8 4 1 1 1 0 1 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 88 88 s 1H | 73 73 s 1H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[S@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1 | ir: 4 2 5 2 8 5 4 3 6 13 3 2 4 3 0 2 2 1 2 2 4 1 0 1 1 1 1 6 3 7 4 4 8 3 20 37 5 6 26 12 5 6 5 7 4 4 6 2 3 2 2 6 5 1 3 15 7 1 3 2 10 4 8 2 1 8 4 11 3 11 2 2 1 2 6 9 26 13 8 25 21 13 22 14 23 12 18 2 4 3 4 2 2 1 1 1 1 5 8 4 1 1 1 2 5 22 6 2 1 1 1 2 6 37 10 3 3 2 5 16 18 7 9 6 5 3 13 4 2 3 1 1 2 4 10 9 3 1 2 4 8 3 5 8 10 100 9 2 1 3 3 3 8 2 7 5 3 15 8 10 2 3 2 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 0 1 1 1 1 3 3 1 0 1 1 1 0 1 2 2 1 4 16 8 16 15 93 26 16 8 1 2 4 4 79 8 1 1 2 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 1 1 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: 90 89 t 1H J 17 | 88 88 t 1H J 17 | 83 83 t 1H J 17 | 79 78 m 2H | 77 76 tt 1H J 13 73 | 75 75 m 2H | 73 72 m 2H | 72 71 ddd 1H J 13 22 66 | 69 69 t 1H J 21 | 68 68 ddd 1H J 12 21 75 | 33 32 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1c(O)ccc2c1CCC(N)C2 | ir: 6 4 2 2 2 3 4 4 3 6 8 10 5 5 11 12 13 22 12 7 4 8 7 7 3 6 14 22 7 11 8 18 23 16 14 13 6 5 7 8 13 16 24 22 7 4 6 4 4 6 13 29 39 7 3 6 13 15 34 20 5 3 2 1 3 5 3 5 7 14 19 8 5 4 4 12 15 21 17 6 4 7 22 10 3 3 3 4 5 5 11 9 7 12 3 5 4 7 11 30 38 5 3 3 4 3 6 7 3 5 2 3 4 7 0 13 6 3 4 3 4 6 4 5 5 5 4 10 19 17 11 11 10 17 19 15 15 5 3 3 4 5 22 10 10 3 3 3 3 4 5 10 6 33 42 1 3 56 93 27 12 14 3 4 3 1 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 2 3 3 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 3 4 4 3 4 4 5 3 3 4 3 4 5 16 22 4 84 74 26 20 10 7 5 3 4 9 16 60 30 6 22 18 5 9 6 100 90 5 3 2 3 5 11 40 88 11 4 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 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; 1HNMR: 71 70 s 2H | 70 69 dt 1H J 8 88 | 66 66 d 1H J 88 | 32 30 m 2H | 30 29 m 2H | 27 27 ddd 1H J 8 50 152 | 20 19 dddd 1H J 47 60 88 141 | 18 17 dddd 1H J 46 61 86 139 | 13 13 d 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCc1ccc(C(=O)CBr)cc1 | ir: 3 3 1 3 2 2 1 2 0 3 4 4 3 3 18 54 26 4 5 3 2 2 3 7 31 52 10 6 10 4 3 3 3 4 4 6 3 5 10 22 60 9 13 9 12 9 24 12 7 4 5 3 6 1 10 68 44 7 5 1 1 3 1 0 3 4 2 2 4 7 4 0 2 3 3 1 2 2 1 1 2 1 1 0 2 2 2 3 4 3 5 21 3 4 2 1 5 14 17 14 6 12 7 8 16 23 6 13 22 13 9 5 4 22 29 13 11 16 33 48 33 12 37 50 18 33 28 8 13 2 2 4 3 3 3 3 5 3 6 10 18 77 54 9 5 3 3 6 10 26 17 24 5 3 3 4 2 1 1 2 1 0 5 2 1 1 1 1 1 1 1 2 1 0 2 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 1 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 2 2 2 2 3 4 8 7 27 14 35 9 4 7 7 9 5 10 59 70 10 35 100 42 26 3 4 5 6 3 3 3 3 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 77 76 m 2H | 73 72 dt 2H J 9 84 | 46 46 s 1H | 27 26 tt 2H J 9 79 | 17 16 m 2H | 13 12 m 19H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCCc1sccc1CBr | ir: 2 1 5 7 3 2 1 1 1 1 2 10 2 4 10 2 1 1 0 1 1 1 2 3 4 11 1 3 3 3 1 2 2 13 51 14 3 0 3 1 2 3 5 13 25 51 9 5 2 2 6 18 4 1 1 1 1 1 1 1 1 2 1 1 1 0 1 1 1 4 8 2 1 0 1 1 1 0 1 1 1 3 3 12 7 1 2 7 1 5 18 14 12 6 7 12 5 2 2 2 3 6 18 6 9 28 8 2 2 3 6 25 21 7 34 13 9 5 4 3 5 2 12 12 2 3 2 4 7 3 3 21 36 17 8 3 1 2 2 1 0 1 1 1 0 4 2 1 1 1 3 12 6 7 2 1 1 2 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 8 12 13 13 9 6 4 4 3 2 10 51 13 14 4 21 66 100 21 7 3 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 71 71 d 1H J 55 | 68 68 dt 1H J 9 55 | 45 44 d 2H J 9 | 36 36 t 2H J 43 | 31 31 t 2H J 43 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(OC)c2)C1c1sccc1Cl | ir: 1 1 4 2 3 2 1 2 1 3 1 1 2 2 2 2 2 2 2 1 1 1 1 1 1 2 2 3 1 6 6 3 8 1 3 1 11 3 6 4 4 7 10 22 24 3 7 14 4 2 1 7 3 1 1 2 2 1 1 0 1 1 2 1 2 3 11 7 3 1 4 2 1 1 1 1 2 1 1 1 1 3 2 1 2 1 0 1 2 4 4 5 1 2 1 2 1 1 1 1 2 2 9 5 1 1 1 1 3 5 1 1 1 1 1 1 1 1 1 1 1 3 5 7 6 2 1 1 1 1 6 7 2 2 1 2 2 4 5 8 1 4 4 1 1 20 7 5 29 2 12 1 2 2 5 4 7 3 1 1 3 2 8 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 3 1 7 100 13 4 16 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 1 1 2 16 13 7 2 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 dd 1H J 20 81 | 75 75 m 1H | 75 74 m 3H | 73 73 ddd 1H J 13 21 80 | 73 72 m 2H | 71 70 m 2H | 55 55 d 1H J 66 | 51 50 dd 1H J 8 64 | 40 40 dt 1H J 60 128 | 39 38 dt 1H J 59 126 | 38 38 s 3H | 37 35 m 2H | 33 33 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncnc2c1ncn2COC(COCc1ccccc1)COCc1ccccc1 | ir: 6 3 0 5 4 5 8 7 9 5 2 5 3 2 2 2 2 3 2 6 32 24 7 7 5 2 3 1 2 3 5 9 3 5 3 1 1 2 5 6 23 18 4 7 9 5 7 2 5 1 4 4 2 1 2 1 1 2 3 2 3 3 4 4 4 3 4 11 9 7 2 3 2 10 1 1 1 3 7 2 1 1 1 1 1 0 1 1 10 4 1 0 1 2 1 2 2 4 7 4 1 11 2 1 1 2 3 12 1 1 1 5 4 6 0 1 2 1 1 4 4 3 2 2 3 5 3 1 1 1 1 1 1 1 3 30 3 1 1 2 2 1 10 17 8 10 39 19 2 1 7 48 14 7 5 27 7 100 5 3 1 0 1 1 1 1 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 1 1 0 0 0 1 1 1 0 1 0 0 1 1 2 1 1 1 0 1 2 1 1 7 7 8 27 11 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 27 28 3 2 0 0 0 1 0 1 1 2 7 30 6 4 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 82 81 t 1H J 8 | 74 73 m 11H | 70 69 s 2H | 56 56 d 2H J 10 | 45 44 m 4H | 41 40 p 1H J 44 | 39 38 dd 2H J 45 119 | 36 35 dd 2H J 44 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ICCCc1c[nH]cn1 | ir: 1 1 1 1 1 2 1 5 2 2 2 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 5 38 16 5 13 2 4 5 3 6 4 5 2 2 2 1 1 1 1 1 1 1 1 1 1 3 3 1 2 3 3 2 2 2 2 3 3 1 1 1 1 1 1 10 3 4 2 2 1 2 1 1 2 4 8 23 55 7 4 6 8 5 3 5 4 9 11 18 19 27 28 8 3 4 3 3 14 23 21 20 12 12 11 12 5 20 55 28 23 18 6 5 2 6 2 2 4 4 2 1 1 1 1 1 2 2 1 4 12 2 2 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 4 1 4 10 9 6 6 4 3 2 4 8 12 60 81 26 15 15 36 39 29 19 7 3 3 1 16 43 27 100 30 7 4 2 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 16 60 | 69 68 ddt 1H J 9 18 51 | 33 33 t 2H J 61 | 29 28 td 2H J 8 69 | 23 22 tt 2H J 60 70 | 19 18 dd 1H J 50 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 | ir: 2 4 3 4 3 8 10 19 4 8 4 6 17 11 36 28 10 61 21 28 61 36 58 14 4 3 4 9 4 1 20 3 7 12 2 4 3 2 2 4 7 4 15 7 4 6 4 4 3 2 3 4 4 3 6 5 4 0 3 5 3 2 3 5 2 6 7 5 4 1 5 7 4 8 14 18 22 16 70 7 16 9 5 6 3 7 33 100 34 18 7 5 10 6 2 6 7 11 6 5 4 5 6 6 8 9 7 11 6 16 13 15 13 10 14 8 13 16 7 10 8 7 6 13 6 13 11 6 10 5 6 3 5 6 4 5 4 8 4 5 5 7 13 87 33 15 2 3 2 2 2 2 2 1 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 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 3 2 5 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 3 3 4 9 11 12 14 12 10 13 8 7 11 4 54 11 7 3 6 4 6 3 4 8 20 87 30 42 21 6 4 5 3 3 2 3 3 2 3 2 3 2 2 2 2 2 3 3 3 3 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 1 2 2 1 2 2 1 1 1 2 2 2 1 2 1 1 1 2 2 1 2 2 1 2 2 2 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1; 1HNMR: 38 37 ddtdd 1H J 26 39 54 67 80 | 30 29 d 1H J 55 | 24 24 m 1H | 24 23 m 1H | 23 22 m 2H | 20 12 m 24H | 10 9 m 6H | 8 8 s 2H | 7 7 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)CNCCn1c(Sc2cc3c(cc2C#N)OCO3)nc2c(N)nccc21 | ir: 4 5 24 9 8 6 3 5 4 5 5 3 2 5 4 5 2 5 7 9 8 5 7 3 5 10 11 1 7 5 4 5 11 3 3 4 3 5 12 7 9 11 5 9 11 15 17 23 9 3 3 3 4 5 4 5 8 8 8 3 9 22 21 24 5 66 7 11 66 27 5 2 7 12 10 2 3 5 4 3 2 3 1 1 2 2 0 1 3 7 7 18 17 6 4 9 5 3 2 2 5 5 2 6 22 6 2 10 12 8 13 31 16 9 10 4 24 15 16 14 26 32 32 7 6 4 1 6 22 17 28 17 4 6 2 3 7 22 6 4 5 4 6 10 12 14 11 5 2 5 5 31 16 17 3 3 4 3 11 14 5 1 1 2 3 9 2 2 1 2 6 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 0 1 1 0 0 1 1 1 0 1 2 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 2 1 1 3 2 9 5 6 4 9 6 6 6 5 6 5 7 11 69 84 21 61 100 27 11 8 5 7 6 3 5 2 6 4 2 3 4 7 17 5 8 11 49 22 18 47 6 5 3 2 2 2 2 0 1 2 2 1 3 4 2 2 2 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 82 81 d 1H J 48 | 72 72 s 1H | 71 71 s 1H | 70 70 d 1H J 49 | 65 65 s 2H | 59 59 s 2H | 43 43 t 2H J 27 | 32 32 tt 1H J 28 44 | 31 30 q 2H J 28 | 26 26 d 2H J 44 | 9 9 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1 | ir: 1 1 2 1 2 1 0 1 3 1 0 1 1 1 0 1 4 1 1 1 2 0 0 1 2 1 0 1 1 0 0 1 1 2 2 8 5 3 2 2 9 3 9 22 19 11 39 37 2 2 10 12 3 9 18 2 2 4 3 5 13 15 13 6 3 5 8 55 6 6 2 3 4 2 1 1 1 1 1 1 1 2 3 6 1 0 1 1 1 3 7 2 1 1 7 13 9 5 3 1 0 2 2 2 2 10 15 17 20 9 10 12 9 12 24 18 8 18 12 27 3 4 9 2 5 6 19 4 2 1 4 2 4 13 8 23 20 13 6 20 7 2 2 2 1 2 3 18 2 1 1 0 1 5 1 0 6 1 1 0 15 1 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 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 1 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 1 2 1 1 1 3 3 2 5 2 2 0 2 1 3 1 14 4 19 90 25 6 6 4 3 2 1 3 2 2 3 2 3 2 2 2 5 5 18 100 64 5 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 75 75 m 2H | 75 74 dd 1H J 68 92 | 71 71 dd 1H J 22 121 | 70 69 ddd 1H J 10 21 121 | 49 49 tt 1H J 29 48 | 39 38 p 1H J 52 | 33 32 m 2H | 31 30 m 2H | 28 26 m 2H | 15 14 m 2H | 9 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CC1(NC(C)=O)CCCCC1 | ir: 1 2 2 1 0 4 3 1 0 1 2 1 1 1 2 3 12 10 19 4 7 2 3 1 4 5 3 5 4 5 12 9 46 29 30 4 4 4 5 2 2 2 1 1 1 6 3 1 1 3 1 5 1 3 2 4 3 3 1 1 1 2 1 1 3 4 2 4 7 18 15 3 3 7 14 30 12 5 3 0 3 2 1 1 2 7 1 1 4 2 1 1 2 2 1 2 2 3 0 1 2 3 1 2 2 2 1 2 4 2 1 3 5 4 12 8 5 5 9 4 4 3 2 3 7 8 2 2 3 3 2 3 3 1 1 2 3 3 4 3 4 15 100 68 42 32 32 11 8 3 2 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 4 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 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 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 2 1 1 2 3 1 1 3 4 4 8 4 3 1 2 2 4 25 9 12 2 0 2 3 2 1 2 2 1 0 1 2 1 0 2 2 1 9 12 2 3 7 63 41 25 54 85 19 4 2 4 3 2 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 2 1 0 1 2; 1HNMR: 66 66 s 1H | 23 22 s 1H | 20 20 s 3H | 20 19 m 2H | 17 16 m 5H | 16 15 m 1H | 16 15 ddd 1H J 13 31 46 | 15 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1ccccc1OCC(O)CNC(C)C | ir: 6 5 3 6 3 3 5 4 3 4 4 2 1 4 3 1 2 5 5 4 4 2 1 4 3 2 3 3 2 2 2 2 1 1 1 2 2 2 2 4 15 13 24 15 4 7 7 4 7 15 10 6 3 2 5 3 8 3 2 4 2 0 2 2 4 6 9 3 4 6 5 7 4 9 8 7 3 3 5 3 1 2 3 5 1 1 4 7 12 35 14 8 11 11 1 2 4 2 2 3 3 3 3 4 5 2 6 10 3 2 2 6 9 9 9 7 12 8 5 3 6 3 2 4 8 4 4 4 3 4 2 3 3 3 3 6 11 7 6 7 1 2 6 7 3 1 1 2 5 14 3 2 1 1 1 1 1 2 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 2 3 2 5 4 3 8 8 4 11 23 18 5 5 2 3 1 4 17 11 0 1 3 1 1 2 3 2 5 18 100 33 6 3 1 2 2 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; 1HNMR: 72 71 td 1H J 18 78 | 71 71 ddt 1H J 8 18 79 | 69 69 m 2H | 60 58 ddt 1H J 77 103 168 | 51 50 m 1H | 50 49 m 1H | 45 44 d 1H J 55 | 42 41 dd 1H J 48 125 | 40 39 m 1H | 39 39 dd 1H J 49 124 | 34 33 m 2H | 31 30 dhept 1H J 52 71 | 29 28 m 2H | 16 15 q 1H J 71 | 12 11 dd 6H J 52 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCc2cc(F)c(F)cc21 | ir: 0 3 3 2 1 2 3 2 3 9 7 3 1 5 4 2 2 3 3 1 1 3 3 2 3 4 5 2 2 4 3 1 2 3 3 1 1 4 6 1 2 3 2 0 2 4 2 2 42 60 4 1 2 4 2 0 2 4 2 0 3 28 26 2 3 4 2 1 9 16 4 2 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 3 4 19 45 1 2 3 4 2 2 3 2 1 2 4 6 2 2 3 2 1 2 2 38 6 3 4 2 2 8 10 3 1 3 17 8 2 3 4 5 1 3 4 1 2 7 5 2 2 3 3 2 5 8 3 1 2 3 3 4 32 49 32 5 3 4 2 1 2 3 3 7 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 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 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 3 5 5 4 2 1 2 3 2 14 18 5 100 83 14 8 3 1 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 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 3 2 1 2 3; 1HNMR: 78 77 dd 1H J 47 121 | 71 71 ddt 1H J 8 42 121 | 31 30 td 2H J 8 62 | 28 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2nc(Cl)sc12 | ir: 62 27 10 9 12 8 7 5 6 13 15 4 2 17 5 4 4 5 7 4 4 7 9 4 3 7 7 3 3 6 6 4 3 9 7 0 1 100 91 11 6 4 4 6 5 3 4 17 24 8 4 5 6 4 5 4 4 5 4 3 4 4 4 3 4 6 14 6 4 4 3 3 4 5 7 4 5 5 4 3 8 9 5 4 5 15 23 10 7 5 3 14 4 4 3 3 4 4 4 12 7 4 3 4 5 4 3 4 5 4 3 6 9 6 2 4 8 22 55 32 8 4 2 5 6 4 2 16 20 4 3 7 12 20 32 2 2 6 5 12 23 10 8 2 19 53 41 10 46 6 4 4 5 4 4 4 5 5 13 9 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 3 3 4 4 3 3 4 4 4 4 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 5 4 4 4 4 4 4 5 4 3 4 5 5 3 7 8 7 82 30 16 14 11 5 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4; 1HNMR: 80 80 dd 1H J 15 73 | 79 79 dd 1H J 15 80 | 75 74 dd 1H J 73 81 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1ccc(C(F)(F)F)c(C(=O)OCc2ccccc2)c1 | ir: 4 3 11 7 5 7 3 2 2 3 1 1 1 11 4 4 9 5 20 2 9 2 3 2 3 2 4 2 5 15 8 12 7 3 7 7 5 5 7 16 49 18 3 2 2 1 1 1 2 3 1 1 1 4 3 36 5 19 2 2 1 1 0 1 1 0 4 30 7 24 18 6 1 2 1 0 1 2 11 2 4 1 2 0 2 1 2 6 100 15 11 0 3 1 1 1 5 24 6 37 16 49 6 12 8 23 69 26 6 1 2 2 7 21 3 2 7 7 13 7 19 10 5 11 12 1 1 1 0 1 1 3 8 10 10 10 12 46 10 2 1 1 13 5 1 5 4 3 8 22 3 5 6 1 1 3 1 0 0 1 0 0 1 5 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 3 0 1 1 1 2 8 10 28 15 4 19 38 27 13 3 1 0 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 5 21 42 15 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 m 2H | 76 75 dq 1H J 25 75 | 74 73 m 7H | 53 53 d 2H J 9 | 29 29 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1noc(-c2ccc(Br)cc2)c1C(O)C(=O)NCCc1ccccc1 | ir: 1 7 4 4 4 7 7 8 4 5 5 7 2 3 3 22 2 4 4 8 18 15 12 8 15 8 11 39 15 14 29 31 9 7 15 10 10 8 7 22 64 41 19 2 4 2 2 4 2 7 3 3 2 2 13 52 12 3 2 2 3 3 3 5 2 2 3 3 7 17 3 2 3 3 4 1 2 3 4 1 4 4 10 3 9 12 3 22 13 46 45 19 14 6 3 3 2 4 2 2 2 1 1 1 2 1 1 1 3 4 6 8 5 6 1 3 10 2 5 4 3 9 10 9 3 4 5 3 4 3 6 10 6 4 13 23 13 2 0 9 100 11 5 12 90 44 22 57 61 14 6 9 7 3 2 0 1 2 1 1 1 2 2 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 1 2 2 1 2 2 3 4 6 5 5 11 14 9 14 87 18 8 5 6 3 6 19 66 14 2 2 2 2 2 2 2 5 4 13 10 19 15 17 12 25 34 24 5 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 m 2H | 76 76 m 2H | 73 73 m 3H | 73 72 m 3H | 58 57 d 1H J 55 | 51 50 d 1H J 55 | 35 34 tt 2H J 48 58 | 29 28 tt 2H J 9 57 | 24 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCC(CC(=O)OO)CC(=O)OO | ir: 1 3 2 2 2 2 1 1 1 1 2 2 2 1 1 2 1 0 0 0 0 0 0 0 0 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 2 2 2 1 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 6 3 1 1 1 0 1 2 1 2 1 1 1 0 0 1 0 0 2 1 0 3 11 100 18 6 3 1 1 2 1 1 7 4 7 4 2 3 2 1 2 1 1 2 1 2 1 1 2 2 2 2 2 1 2 1 1 1 0 1 0 2 1 1 2 1 1 3 1 1 2 2 1 2 3 10 12 3 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 2 3 3 2 3 3 6 3 5 6 14 2 6 2 3 4 5 2 5 7 32 50 12 14 3 3 2 4 2 2 1 2 3 4 2 1 1 2 1 1 1 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; 1HNMR: 84 83 s 1H | 28 26 m 1H | 26 26 dd 2H J 87 166 | 25 24 dd 2H J 86 167 | 14 12 m 13H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=CCS(=O)(=O)c1ccccc1)CBr | ir: 5 23 19 11 9 6 4 5 9 22 18 54 13 25 8 3 2 3 3 5 2 3 2 1 1 2 2 1 2 11 54 32 8 7 7 5 5 11 9 21 66 26 10 1 11 5 2 0 2 3 3 0 1 3 1 0 1 2 2 0 3 4 7 16 96 55 21 7 15 23 3 0 3 4 4 4 5 24 17 1 3 4 0 3 56 90 24 3 3 2 4 5 9 8 8 7 4 6 7 6 5 4 7 7 25 17 25 24 12 6 2 3 2 2 1 4 3 6 7 12 10 23 13 12 26 10 7 3 4 5 5 5 4 4 85 100 8 3 2 5 5 6 13 19 12 5 5 3 2 1 1 2 3 1 1 2 2 11 3 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 0 1 2 2 0 1 2 2 2 1 5 5 6 16 13 3 1 3 7 3 7 26 23 10 40 56 23 6 6 3 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 m 2H | 77 76 m 3H | 54 53 ddq 1H J 13 71 84 | 38 38 dp 2H J 9 84 | 37 37 q 2H J 11 | 18 18 q 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2ccccc2)c2c(=O)[nH]cnc21 | ir: 2 3 2 2 2 2 2 2 3 2 1 2 2 2 2 5 5 7 4 2 2 1 1 2 2 2 2 2 3 2 2 2 5 17 14 2 2 2 2 1 3 8 8 3 3 3 6 2 2 4 11 100 20 0 2 3 2 1 3 3 2 3 7 10 3 2 2 3 5 2 2 2 2 2 3 5 2 2 2 2 2 1 3 3 1 1 2 3 2 1 2 2 1 1 2 2 2 4 2 2 1 1 2 2 1 2 12 3 2 2 3 2 2 4 2 2 2 4 2 2 1 2 2 2 2 2 2 3 5 7 2 2 1 2 4 2 6 2 2 2 2 2 6 3 2 3 12 3 3 2 2 9 20 3 4 1 2 2 2 1 28 6 2 11 2 1 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 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 2 2 2 2 2 2 2 2 2 3 2 3 3 14 7 3 5 9 2 2 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 3 25 30 5 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 81 81 d 1H J 66 | 75 74 m 4H | 74 73 m 1H | 72 72 s 1H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)[nH]1 | ir: 0 2 2 2 2 1 1 1 2 3 4 2 3 2 1 2 1 2 0 2 3 1 0 1 2 1 1 1 1 0 0 1 1 1 0 1 2 2 1 2 2 1 3 3 2 1 1 2 2 1 2 29 5 6 4 3 4 1 1 3 4 4 3 9 4 7 12 3 5 14 5 2 3 4 3 3 2 5 6 6 2 5 5 11 6 3 2 2 4 6 3 3 5 5 3 12 23 38 9 5 6 6 9 3 5 7 2 2 1 7 11 15 20 12 8 12 7 11 7 10 6 14 9 10 22 17 10 14 21 15 8 5 4 7 4 4 1 1 1 1 1 3 11 41 10 3 1 0 0 1 0 0 0 0 2 1 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 1 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 1 1 0 0 1 0 1 1 1 1 1 2 4 7 12 8 3 7 5 6 4 9 5 4 7 11 12 33 100 22 6 3 2 2 2 2 2 0 2 14 2 1 22 6 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 98 98 s 1H | 50 50 q 2H J 9 | 49 49 s 1H | 27 26 t 2H J 53 | 21 21 t 3H J 10 | 19 17 m 8H | 11 10 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(OCc2ccccc2F)cc(Oc2ccc(S(C)(=O)=O)cc2)c1 | ir: 15 4 4 3 4 3 1 2 2 8 6 9 4 1 4 2 1 1 2 4 1 1 1 1 1 2 1 1 1 5 12 2 1 2 1 1 3 10 2 1 1 2 15 5 1 2 1 2 3 1 1 1 2 5 25 12 6 2 1 0 1 1 2 7 8 11 5 8 14 9 8 5 1 2 1 3 2 1 0 0 1 3 12 1 10 3 5 4 3 4 1 0 2 2 1 1 5 2 1 3 2 4 2 4 15 13 4 4 2 1 1 9 6 1 1 1 2 2 3 8 8 6 3 3 2 2 4 3 3 1 0 1 1 0 0 1 5 3 1 1 1 3 2 4 2 1 80 13 16 4 4 2 4 1 1 1 1 0 2 1 9 8 1 3 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 3 1 1 1 1 0 0 1 1 0 1 5 5 4 7 17 12 100 10 5 4 3 1 1 1 1 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 78 78 m 2H | 75 74 dddt 1H J 8 17 35 87 | 73 72 m 3H | 72 70 m 4H | 65 65 t 1H J 23 | 53 52 dd 2H J 7 35 | 39 39 s 2H | 33 32 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](N)C(=O)N1CCC(c2ccc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3n2)CC1 | ir: 2 1 1 2 1 1 1 1 2 2 2 1 1 0 1 1 1 1 0 1 2 1 3 3 5 9 7 13 4 2 4 19 6 2 3 5 3 2 13 9 3 4 5 1 1 1 1 1 1 1 1 2 2 4 12 24 7 62 13 6 6 4 2 12 3 13 5 2 3 8 3 1 1 1 2 7 18 7 5 3 1 1 6 4 2 1 0 2 11 2 3 2 1 2 1 2 0 1 2 1 1 1 1 2 1 3 2 2 2 1 2 2 5 2 1 1 0 1 3 1 1 3 3 5 7 6 4 3 1 3 4 9 14 18 38 12 8 3 27 2 2 2 7 37 11 2 2 5 2 8 17 3 8 4 4 3 2 0 0 0 3 4 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2 1 2 3 3 2 6 7 16 100 12 8 3 1 0 1 1 1 1 1 2 3 7 12 17 10 6 3 1 4 6 19 60 44 15 4 6 17 4 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 78 77 d 1H J 79 | 74 74 ddt 2H J 9 15 65 | 74 73 m 3H | 73 73 m 1H | 71 70 m 2H | 51 50 d 2H J 9 | 47 47 d 2H J 64 | 40 39 h 1H J 61 | 37 36 ddd 2H J 66 93 121 | 36 35 ddd 2H J 66 93 121 | 32 31 m 1H | 23 22 dddd 2H J 55 66 93 147 | 20 19 dddd 2H J 54 65 92 145 | 14 14 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC2CCC1NC2 | ir: 3 1 0 1 2 1 0 2 6 1 0 9 16 10 1 6 17 2 1 2 2 1 1 2 2 2 1 2 3 0 1 5 7 100 7 2 2 1 8 37 30 4 6 8 3 1 4 2 2 1 1 5 1 5 4 6 5 15 3 2 2 28 3 3 2 1 1 2 1 0 3 4 1 1 2 2 1 1 4 2 1 1 2 2 1 1 2 2 1 2 2 7 1 1 2 2 1 1 2 2 4 2 3 4 1 1 3 6 12 22 8 5 16 31 24 6 3 14 14 4 4 2 3 3 2 9 10 12 3 5 14 7 2 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 9 71 11 3 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 2 2 2 3 2 4 3 5 8 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 3 11 40 3 2 6 38 38 3 3 2 3 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 48 47 d 1H J 64 | 39 38 dtt 1H J 20 39 60 | 38 37 dt 1H J 35 54 | 31 30 ddd 1H J 22 41 128 | 28 28 ddd 1H J 21 41 126 | 21 20 m 1H | 20 19 m 1H | 19 19 dddd 1H J 39 49 75 139 | 18 17 dddd 1H J 36 49 77 139 | 17 16 dddd 1H J 38 49 75 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CC[C@@](O)(C#Cc2cc3c(c(-c4cccc(C(N)=O)n4)c2)OCC3)C1=O | ir: 7 5 1 3 3 4 9 3 3 3 2 4 8 9 3 7 15 4 3 36 23 9 9 10 6 5 9 6 6 18 33 19 22 32 9 21 17 16 18 13 5 5 3 4 6 5 3 4 5 36 12 1 1 2 2 2 2 2 4 3 3 2 2 2 14 2 6 9 2 14 4 2 3 1 7 13 14 19 14 12 6 6 13 7 6 13 4 17 9 18 9 2 5 16 31 14 25 7 6 6 5 14 5 5 0 1 3 2 0 3 6 4 5 4 2 1 2 3 3 5 8 5 4 3 2 12 13 5 2 1 3 2 10 5 44 3 3 3 15 11 2 4 6 2 1 2 2 5 44 18 5 5 4 8 38 20 92 31 100 8 6 2 2 1 1 3 2 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 2 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 3 2 1 2 1 2 2 3 3 5 5 2 4 3 3 2 5 10 8 27 40 20 9 7 5 3 2 30 85 57 2 2 3 1 0 2 5 33 53 2 1 2 1 1 1 2 1 1 1 2 4 51 5 0 1 2 3 1 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 d 1H J 22 | 79 78 dd 1H J 18 70 | 78 77 m 2H | 73 73 dt 1H J 9 20 | 68 68 s 2H | 45 44 m 3H | 34 33 ddd 1H J 33 51 117 | 33 32 ddd 1H J 31 49 115 | 32 31 td 2H J 9 41 | 30 29 s 2H | 25 24 ddd 1H J 31 49 121 | 22 22 ddd 1H J 33 50 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2c(C(F)(F)F)ccc(OCC#N)c2n1C | ir: 4 12 10 5 8 19 10 6 4 3 6 6 3 4 6 8 11 4 4 7 27 29 8 12 25 14 3 3 2 1 2 2 1 0 0 1 3 3 1 1 1 0 1 4 1 0 1 4 2 3 16 9 5 4 21 21 17 9 5 10 2 2 3 3 14 13 5 3 4 6 4 3 4 5 14 5 11 9 6 3 1 1 2 2 2 3 2 2 1 1 1 2 3 5 5 14 20 21 44 45 26 20 2 1 1 6 28 62 18 6 7 4 10 9 9 4 10 21 13 31 34 12 4 11 10 8 5 5 9 9 3 17 25 1 1 1 2 8 5 1 2 12 17 46 15 5 5 4 3 2 31 5 2 3 57 25 1 1 1 1 4 11 6 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 4 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 3 3 3 3 3 3 2 2 2 3 3 2 4 8 29 18 28 57 100 20 12 7 6 2 2 3 1 1 1 2 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 77 77 dq 1H J 25 72 | 76 76 s 1H | 71 70 d 1H J 67 | 50 49 s 2H | 43 42 q 2H J 64 | 39 39 s 3H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)Nc2ccc(N(CCn3cccn3)C(=O)OC(C)(C)C)cc2)c(N(C)C)c1 | ir: 11 9 21 12 16 9 4 11 12 7 33 8 8 7 5 5 6 9 8 32 18 32 8 5 12 8 5 4 4 5 4 4 7 6 13 7 13 17 15 5 16 12 4 23 30 75 24 7 8 23 12 6 13 13 15 25 28 3 5 4 7 7 10 5 8 9 6 17 13 13 8 7 8 10 5 4 8 10 4 4 4 4 3 4 4 4 5 8 10 18 69 10 28 9 14 6 5 8 10 7 4 5 7 8 17 11 7 4 4 9 8 5 8 16 5 5 5 5 3 7 11 14 32 16 20 18 28 22 17 20 9 11 6 5 3 5 6 4 10 6 12 32 30 29 7 7 6 6 9 18 14 15 100 68 63 26 27 7 4 7 4 0 5 12 6 3 4 5 3 2 3 4 3 2 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 4 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 3 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 6 5 6 6 5 5 6 6 4 5 7 7 5 22 44 21 49 48 45 39 25 16 23 13 9 4 5 5 4 3 3 5 4 3 4 4 4 4 7 7 8 10 35 37 25 11 8 6 5 4 5 4 2 3 4 4 3 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 4; 1HNMR: 89 89 s 1H | 77 76 d 1H J 83 | 75 75 m 2H | 75 74 m 5H | 69 69 m 1H | 69 68 m 1H | 62 62 t 1H J 30 | 44 44 td 2H J 9 38 | 43 42 t 2H J 38 | 30 30 s 5H | 23 23 d 3H J 9 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1 | ir: 4 7 4 3 2 3 2 4 3 3 12 3 3 2 1 2 1 3 2 2 2 2 2 3 2 5 9 18 58 15 16 8 12 40 8 2 9 8 8 10 44 32 11 4 1 4 2 3 1 1 1 1 2 2 2 1 1 0 1 1 2 2 2 2 1 1 3 5 5 12 2 2 1 1 1 0 6 3 8 4 1 1 1 1 1 0 1 1 0 3 2 1 2 1 1 1 1 3 4 7 4 4 3 2 1 1 2 1 3 2 1 1 1 1 1 1 1 1 2 3 2 2 3 2 3 2 4 6 8 4 9 7 2 19 12 47 9 9 2 3 2 3 54 100 31 8 8 17 8 33 2 24 6 3 2 1 1 1 1 0 2 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 1 0 0 0 0 0 1 1 2 2 1 1 2 1 2 2 1 1 2 1 5 3 8 21 9 13 50 24 7 7 3 2 3 1 2 2 2 0 0 1 0 1 0 1 0 1 0 2 2 1 80 6 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 71 m 12H | 56 56 d 1H J 81 | 47 46 dt 1H J 66 81 | 32 32 s 3H | 32 31 ddt 1H J 9 67 141 | 29 29 ddt 1H J 9 66 140 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1CCN2C(=O)c3cccc(N)c3C2C1 | ir: 6 5 3 3 2 3 1 2 1 1 1 1 3 6 1 2 5 0 3 2 1 1 1 1 1 1 1 2 4 2 1 8 5 2 7 12 5 1 1 3 17 6 1 1 2 1 1 1 4 19 2 1 1 1 1 1 2 4 1 2 3 1 1 1 1 0 1 0 4 2 2 3 1 1 2 3 1 0 1 2 29 38 3 3 2 1 1 0 0 1 1 1 0 0 0 1 2 0 1 0 0 0 1 1 1 1 1 2 3 3 7 2 2 1 4 3 2 2 3 5 15 11 1 1 1 1 1 1 1 2 4 10 6 1 1 0 0 2 1 1 2 1 1 0 0 1 1 4 0 1 1 1 9 20 100 42 1 10 9 1 37 7 2 1 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 0 3 1 1 1 2 5 5 4 28 16 2 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 15 53 1 2 1 1 1 1 0 1 2 7 22 37 6 2 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 82 90 | 72 72 dd 1H J 13 88 | 68 67 dd 1H J 12 83 | 52 51 s 2H | 46 45 t 1H J 65 | 40 39 m 1H | 39 39 m 1H | 38 37 ddd 1H J 60 87 121 | 33 33 d 3H J 14 | 25 24 ddd 1H J 57 64 130 | 23 21 m 2H | 20 19 dddd 1H J 49 60 88 133 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC[C@H](NC(=O)c1ccc(I)cc1)C(=O)OCC | ir: 7 5 4 3 1 2 2 2 2 4 3 1 3 3 1 4 1 1 1 0 1 1 1 2 10 6 4 32 11 5 5 8 0 1 1 1 1 3 2 4 10 100 28 2 4 7 2 1 1 1 1 1 1 2 3 4 4 1 2 2 0 0 1 3 1 0 1 1 2 17 2 2 8 7 10 6 1 1 1 1 4 1 0 0 5 1 2 2 0 0 1 1 1 3 1 4 5 2 4 2 3 2 3 2 2 2 3 13 6 6 3 3 3 9 7 10 21 11 7 3 23 10 7 5 11 9 2 2 8 2 3 1 2 1 1 3 5 3 2 4 4 5 28 36 34 25 6 3 8 4 11 1 1 1 3 0 1 1 0 1 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 0 1 4 2 1 1 2 2 2 3 6 4 7 30 12 14 24 7 3 2 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 2 2 4 14 29 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 m 2H | 77 76 m 3H | 44 44 dt 1H J 66 90 | 42 41 m 4H | 25 23 m 2H | 22 21 dtd 1H J 66 92 143 | 21 19 dtd 1H J 66 92 143 | 13 12 dt 6H J 64 161 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(NCCO)nc1 | ir: 2 19 22 14 8 16 34 17 3 15 27 14 12 17 38 12 28 25 36 15 29 32 29 12 12 16 15 10 10 18 20 10 16 99 72 29 91 25 20 8 8 16 12 4 8 18 13 14 16 24 43 21 21 42 26 0 12 21 11 2 11 19 19 8 15 18 12 5 15 19 17 6 18 22 9 14 19 16 9 8 13 14 7 5 16 13 11 12 28 29 25 18 23 47 23 35 30 23 15 12 28 24 6 17 17 14 8 10 17 10 4 12 21 11 2 10 17 9 5 12 17 16 14 31 28 33 15 23 31 11 4 12 16 8 6 15 49 85 68 37 28 9 8 12 15 80 29 17 13 6 6 14 11 16 58 43 50 15 9 14 11 60 71 23 11 2 8 16 9 2 9 15 8 2 9 15 8 3 10 14 8 3 10 14 7 4 10 13 7 4 11 13 6 5 11 13 6 5 12 12 5 6 12 12 5 6 13 11 5 7 13 10 4 7 13 10 4 8 14 10 4 8 15 9 3 8 15 9 3 9 15 9 4 10 15 8 4 10 13 8 4 10 13 7 5 11 13 7 5 11 13 6 5 11 12 6 6 12 12 6 7 12 11 6 7 14 11 5 9 16 11 7 9 14 11 6 9 14 10 5 9 15 13 6 13 26 26 15 27 32 20 8 51 69 17 8 14 15 9 6 11 13 8 5 11 16 11 16 44 52 72 100 53 57 27 12 14 13 7 8 13 11 7 8 14 11 6 8 13 11 5 8 13 9 4 8 13 9 4 8 13 9 4 9 14 8 4 9 13 8 4 9 13 8 5 10 12 7 5 10 12 7 6 10 11 7 6 11 11 6 6 11 11 6 7 11 11 6 7 12 10 6 7 12 10 5 8 12 10 5 8 12 9 5 8 13 9 4 9 13; 1HNMR: 87 86 d 1H J 18 | 83 82 dd 1H J 20 82 | 71 70 t 1H J 52 | 69 69 d 1H J 82 | 41 40 t 1H J 54 | 38 37 q 2H J 51 | 37 36 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSC1(C)CCOC1=O | ir: 100 30 23 8 3 7 10 6 0 11 15 6 2 7 12 4 2 8 9 6 4 7 8 3 2 7 10 5 3 8 8 3 4 11 8 3 3 9 6 1 3 9 7 1 4 10 10 5 4 9 5 0 5 11 6 0 5 10 9 7 8 11 7 7 7 12 26 35 36 8 4 2 6 8 6 4 27 26 4 3 7 11 3 3 7 8 4 5 13 15 8 3 8 7 2 9 9 7 2 4 8 6 1 5 9 7 1 7 42 31 12 20 31 48 36 13 27 13 19 17 17 8 8 10 14 8 7 7 16 21 5 7 8 3 2 7 7 3 3 7 7 4 5 93 66 22 4 8 7 2 3 7 6 2 4 8 6 1 4 8 6 1 4 9 5 1 4 8 5 1 4 9 5 1 5 8 4 1 5 8 4 1 5 8 4 2 6 8 3 2 6 7 3 2 6 7 3 2 7 7 3 3 7 6 2 3 7 6 2 3 7 6 2 4 8 6 2 4 8 5 1 4 8 5 1 4 8 5 1 5 8 4 1 5 8 4 2 5 8 4 2 6 8 4 2 6 7 3 2 6 7 3 2 6 7 3 3 6 6 3 3 7 7 3 3 7 6 3 6 10 12 5 6 9 6 6 8 16 8 5 8 10 11 8 34 44 10 4 6 8 5 2 6 8 4 2 5 7 4 2 6 7 4 3 6 7 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 4 7 6 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7; 1HNMR: 43 42 ddd 1H J 31 49 112 | 41 41 ddd 1H J 31 49 112 | 25 25 ddd 1H J 30 49 128 | 23 22 ddd 1H J 31 49 130 | 22 21 s 3H | 16 15 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CCCC(F)(F)C1)C(Nc1cccc(F)c1)c1ccccc1Cl | ir: 6 5 7 4 12 10 6 12 17 36 20 6 6 2 2 3 4 5 6 7 17 10 6 5 3 3 2 2 8 11 12 20 10 15 11 19 13 8 12 21 19 8 40 19 6 5 73 62 6 3 3 4 3 1 2 6 4 5 4 4 2 2 2 3 4 1 31 33 4 7 2 2 1 2 18 2 3 4 3 6 7 4 4 2 1 2 5 12 5 2 4 7 16 7 3 3 3 3 3 4 4 3 4 3 2 5 14 26 15 5 10 13 5 14 8 9 2 2 6 3 8 13 6 7 8 5 4 10 2 9 8 6 3 4 4 6 12 7 13 17 30 30 97 38 7 17 41 51 22 8 4 3 40 10 4 6 6 5 5 1 2 7 29 4 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 2 3 4 4 4 6 4 3 3 5 3 8 5 27 100 59 23 4 8 3 2 3 3 1 2 4 3 2 2 3 4 3 4 5 8 8 11 44 44 94 60 54 10 2 2 2 2 1 2 2 2 1 1 2 2 1 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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; 1HNMR: 76 75 m 1H | 75 74 m 1H | 73 72 m 3H | 69 69 d 1H J 75 | 69 68 dddd 1H J 11 21 77 99 | 67 67 dt 1H J 21 121 | 67 66 ddd 1H J 11 22 79 | 60 59 d 1H J 79 | 55 54 m 1H | 39 38 dtdd 1H J 19 32 42 94 | 24 23 dtd 1H J 51 126 168 | 21 20 dtd 1H J 51 126 169 | 20 19 tddd 2H J 44 55 75 143 | 19 17 m 2H | 17 16 ddddt 1H J 28 53 69 80 108 | 16 15 dddd 1H J 43 54 81 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C | ir: 11 9 4 8 25 23 11 10 24 32 20 32 14 6 3 6 5 5 1 3 4 2 2 3 7 8 3 6 6 3 3 3 3 3 4 3 3 2 3 4 3 3 4 5 3 2 2 3 3 2 3 4 3 2 3 4 3 2 3 5 3 3 5 4 5 12 5 5 3 2 3 4 4 4 6 7 3 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 5 3 3 3 3 5 6 5 3 3 5 5 6 11 10 7 9 11 10 6 14 6 13 11 20 14 21 20 34 11 16 24 16 8 10 11 12 17 9 7 9 8 11 5 5 6 9 7 6 4 4 6 52 8 3 4 6 0 4 100 6 7 4 0 1 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 3 6 6 4 4 5 6 4 4 5 4 7 9 9 21 32 16 6 5 3 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 42 40 m 2H | 40 39 dd 1H J 40 115 | 38 37 dd 1H J 68 117 | 37 36 ddd 1H J 60 88 123 | 35 34 ddd 1H J 59 86 121 | 27 26 td 1H J 40 68 | 21 20 dtdd 1H J 38 66 77 144 | 20 19 dddd 1H J 37 59 86 124 | 18 16 m 1H | 15 14 s 7H | 13 12 t 3H J 63 | 10 10 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)=Cc1nc(N2CCCC2)n[nH]1 | ir: 1 2 2 1 2 2 2 1 1 1 2 1 1 2 2 1 1 4 8 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 6 2 1 2 1 3 2 1 1 1 2 13 2 2 2 1 5 3 3 2 2 2 4 3 11 3 5 16 15 2 3 3 52 8 1 1 3 3 2 9 11 6 3 22 18 9 14 6 7 12 11 9 17 5 5 24 4 2 0 6 11 7 15 35 26 44 26 9 9 13 30 11 13 19 28 6 8 9 12 6 6 5 6 3 2 4 14 8 18 2 2 2 3 14 4 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 7 8 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3 2 1 2 2 2 6 13 8 3 3 5 5 12 13 4 4 6 3 11 69 41 27 17 27 17 8 12 1 2 4 2 2 5 6 100 39 18 9 3 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 62 61 hept 1H J 14 | 40 39 m 4H | 22 21 p 3H J 13 | 21 20 m 4H | 20 19 p 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CNS(=O)(=O)N(C)C)cc1 | ir: 7 12 4 8 9 6 7 6 9 3 3 2 1 2 6 7 3 1 1 1 0 0 0 1 1 6 1 1 1 1 1 1 1 3 3 5 5 1 2 2 3 5 3 3 1 1 1 2 7 6 5 1 7 6 8 10 13 9 7 24 7 3 3 10 9 1 1 1 12 17 24 36 23 7 2 5 1 2 10 1 1 1 1 2 1 2 17 42 5 6 46 73 22 17 3 2 5 5 5 8 3 11 14 12 25 8 5 11 9 6 3 8 12 3 1 32 27 5 3 4 12 6 2 4 5 6 3 6 3 3 9 4 2 3 2 2 1 1 0 1 1 2 5 34 26 2 1 2 2 2 3 12 4 1 1 2 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 0 0 1 1 2 4 1 12 13 4 3 1 0 2 2 1 1 1 1 1 1 1 0 1 2 2 3 4 7 29 100 18 3 3 2 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 74 73 dq 2H J 9 85 | 59 59 t 1H J 70 | 42 42 dt 2H J 9 70 | 39 39 s 3H | 28 27 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc2c(c1)CCC2 | ir: 11 22 15 15 5 13 22 16 4 10 7 4 6 10 6 7 6 19 8 7 1 5 14 5 2 5 5 3 4 8 8 10 4 11 4 1 2 5 5 2 4 6 3 2 4 7 5 1 4 8 11 38 82 71 17 12 14 6 9 4 5 6 4 3 5 30 13 11 5 7 4 3 4 4 5 3 5 7 4 3 30 7 8 32 25 12 13 45 100 43 28 47 10 9 17 76 59 19 43 33 23 29 23 25 7 7 5 5 16 8 7 11 11 10 5 12 8 6 5 5 18 7 3 6 6 9 8 7 6 13 1 5 4 2 1 3 4 2 2 5 15 4 2 3 4 1 2 5 9 38 29 7 7 3 10 6 3 3 2 4 6 1 3 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 4 2 2 4 3 2 2 3 3 2 2 3 4 4 3 4 3 9 21 7 4 3 6 7 5 0 26 18 15 46 32 10 13 7 8 9 22 40 27 11 6 3 6 6 3 3 4 5 2 4 3 4 2 2 4 3 2 2 4 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 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; 1HNMR: 78 78 dt 1H J 10 19 | 77 76 dd 1H J 22 95 | 75 74 m 2H | 74 73 dt 2H J 9 69 | 72 72 dt 1H J 10 95 | 47 47 d 2H J 11 | 32 32 hept 1H J 33 | 29 28 m 4H | 22 21 pd 2H J 11 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCC(C(C)=O)C(=O)OCC | ir: 11 21 29 18 21 30 10 9 12 13 6 6 15 3 3 9 4 4 11 6 4 3 5 13 9 5 2 2 2 2 6 7 2 0 0 2 2 2 9 11 8 3 4 5 2 0 1 1 1 0 1 3 2 2 5 4 3 2 6 3 2 3 6 8 1 10 9 5 12 5 7 9 9 11 8 5 6 10 5 5 4 1 2 2 0 1 1 1 1 1 2 3 1 4 7 8 19 15 10 6 8 10 8 22 47 28 15 5 1 6 5 7 8 7 20 14 9 9 18 42 41 45 3 13 22 20 15 21 27 12 22 8 4 4 3 6 6 6 4 7 11 12 42 55 52 34 14 12 5 2 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 1 2 1 1 2 1 2 6 8 5 11 8 5 20 16 14 15 15 21 17 42 100 54 23 11 7 5 6 4 2 2 3 1 1 2 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 43 41 m 2H | 36 35 tq 1H J 15 80 | 23 23 d 3H J 17 | 20 18 dq 1H J 85 135 | 17 16 dq 1H J 85 135 | 15 14 m 1H | 14 12 m 18H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C(=O)O)c1cccc(-c2cc3c(cc2OCOC)C(C)(C)CCC3(C)C)c1 | ir: 2 5 7 4 3 3 3 5 3 9 8 7 4 4 3 8 10 5 8 7 13 3 72 17 13 14 7 3 1 4 5 0 6 14 7 3 9 3 2 1 1 3 2 4 5 6 3 27 21 6 5 2 3 2 2 6 3 2 4 2 5 7 2 8 6 8 11 11 45 56 19 19 23 66 29 16 11 100 88 8 18 7 4 2 2 1 1 3 5 2 1 3 2 2 3 12 4 3 9 5 4 2 1 1 2 2 1 1 2 3 3 3 6 2 1 2 4 6 12 18 34 20 21 13 16 15 12 6 10 14 11 17 8 4 4 2 3 2 4 45 8 2 2 3 1 4 3 57 7 4 2 7 6 9 30 18 5 9 5 4 2 9 3 2 2 3 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 3 1 1 2 2 3 4 2 2 5 23 11 6 27 22 31 18 19 65 6 10 10 4 9 9 5 64 43 5 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 t 1H J 22 | 76 76 dd 1H J 66 78 | 75 74 ddd 1H J 13 22 79 | 74 73 ddd 1H J 12 21 64 | 73 73 s 1H | 70 69 s 1H | 61 61 d 1H J 26 | 59 59 d 1H J 26 | 49 49 s 2H | 35 35 s 3H | 20 19 m 5H | 13 13 s 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCl)c[n+]1[O-] | ir: 10 9 3 7 13 8 6 8 10 5 3 7 9 5 2 7 10 4 3 7 9 7 4 18 11 2 1 6 7 2 1 9 11 14 8 9 11 19 17 52 30 28 7 10 5 5 4 7 4 0 4 7 6 100 90 22 10 2 6 10 8 19 22 25 10 2 6 7 3 1 5 6 3 3 6 6 3 2 6 7 2 2 6 8 4 8 43 21 7 9 14 11 1 2 7 5 13 19 8 4 1 3 6 4 1 5 7 22 19 6 10 5 1 4 8 4 0 6 8 7 3 6 11 9 2 7 10 5 6 7 7 2 0 5 7 2 0 7 17 9 8 4 4 2 3 6 5 2 39 20 8 3 5 14 16 13 5 6 4 1 3 12 15 2 3 6 4 1 3 6 3 0 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 6 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 4 1 2 5 4 1 3 5 4 1 3 6 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 6 3 1 4 6 3 1 4 5 2 1 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 2 5 4 2 5 5 5 3 9 18 8 1 4 8 4 3 9 21 26 23 83 39 29 33 10 9 6 3 5 6 4 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 4 1 3 5 3 1 3 6 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1; 1HNMR: 45 45 s 2H | 44 43 d 1H J 15 | 41 41 d 1H J 62 | 37 37 s 3H | 30 29 dd 1H J 15 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1c(CO)cc(-c2ccc3c(c2)CCO3)nn1CC1CC1 | ir: 1 1 1 4 1 2 1 3 2 2 2 3 3 2 2 1 4 2 3 2 1 1 1 2 1 3 3 2 1 1 1 1 2 2 2 2 1 1 1 1 1 2 2 1 1 1 3 3 1 1 1 2 3 2 15 8 1 2 1 3 1 1 2 4 2 4 3 3 2 5 2 2 2 2 7 1 1 3 3 0 1 1 2 2 1 5 11 9 5 20 8 5 4 3 2 6 5 1 1 1 2 1 1 0 1 0 1 1 2 1 4 2 3 1 2 1 2 1 2 3 3 1 1 1 2 1 1 1 3 4 2 1 1 1 1 1 1 3 9 3 18 1 1 1 1 1 1 3 1 2 5 9 8 4 1 1 1 0 0 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 2 1 2 2 2 1 2 2 2 4 2 3 3 3 9 14 7 8 8 6 14 16 100 27 5 4 3 2 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 t 1H J 13 | 74 74 dd 1H J 19 78 | 74 73 dt 1H J 9 19 | 69 69 d 1H J 79 | 46 46 dd 2H J 13 64 | 45 44 t 2H J 42 | 39 39 d 2H J 51 | 39 38 t 1H J 63 | 32 31 td 2H J 9 42 | 15 14 m 1H | 6 5 m 2H | 3 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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