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Clc1ccc(-c2c(-c3ccncc3)nc(-c3c(Cl)cccc3Cl)n2C2CCCC2)cc1 | ir: 2 2 2 4 2 3 3 3 4 4 4 6 3 4 3 3 2 2 2 2 2 17 2 10 2 2 2 3 3 2 3 3 2 3 2 2 3 3 2 2 2 4 7 10 9 3 52 3 6 4 3 3 6 5 22 67 22 14 6 5 3 1 10 3 3 3 4 5 5 18 11 4 16 5 5 8 5 20 6 4 4 18 6 2 2 5 3 10 5 2 2 3 18 2 2 2 9 8 4 3 3 11 5 5 5 6 8 17 31 18 45 25 13 6 13 8 13 4 2 8 8 4 6 4 19 27 3 10 4 6 9 3 2 3 4 2 8 14 7 7 6 2 4 2 5 12 8 6 6 12 12 2 23 6 15 74 6 0 1 3 2 1 2 2 2 1 2 2 2 2 2 2 1 1 2 5 2 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 1 1 1 2 1 1 2 1 1 2 2 2 1 1 2 1 2 2 2 2 1 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 2 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 4 3 5 5 4 6 10 9 7 4 7 10 11 21 62 46 44 100 85 29 10 6 6 8 3 2 3 3 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 1 1 2 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 87 86 m 2H | 77 76 m 4H | 75 75 m 2H | 75 74 m 3H | 50 50 p 1H J 31 | 21 21 m 2H | 19 17 m 4H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | ir: 9 5 2 4 2 4 3 2 4 6 10 7 2 2 3 2 2 1 3 2 6 3 4 3 3 2 3 3 3 4 4 1 2 2 2 2 2 4 3 2 6 4 6 1 2 2 2 1 1 2 2 2 1 1 1 1 1 1 1 4 5 2 6 2 4 13 22 5 4 20 7 4 2 1 2 2 3 3 3 2 3 28 36 26 5 5 5 4 1 1 1 0 1 2 4 3 3 4 1 1 3 31 9 2 2 3 8 2 3 1 0 1 1 1 0 2 3 6 7 8 7 6 10 4 3 5 4 4 9 7 15 7 6 5 3 1 1 1 1 1 2 14 15 3 8 29 5 1 4 18 1 1 0 0 0 0 0 0 0 1 2 1 1 1 2 4 2 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 2 2 2 1 0 2 1 0 1 1 5 4 2 1 1 1 1 1 1 1 2 3 5 15 25 16 4 27 17 6 4 1 3 2 24 100 63 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 1 1 0 1 2 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 67 67 s 2H | 60 59 s 1H | 47 47 s 2H | 15 14 d 28H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc(CC(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)cc1 | ir: 10 6 2 6 8 5 2 11 16 8 1 7 10 7 6 16 14 4 6 7 8 6 5 12 14 5 3 13 13 8 15 59 25 23 22 16 17 19 7 17 16 6 6 12 8 12 87 51 13 4 10 18 13 0 96 66 45 20 18 8 8 4 6 8 14 10 39 30 8 8 9 10 23 6 5 9 6 11 9 22 32 5 8 7 4 7 10 9 9 24 18 22 11 18 31 18 6 8 11 14 17 14 18 6 3 6 8 8 58 84 79 8 5 6 14 11 12 16 16 15 5 10 13 5 11 15 9 13 13 13 29 7 5 8 8 5 4 8 6 9 30 15 17 10 24 22 15 13 17 13 64 16 27 27 10 8 10 10 5 3 4 6 5 9 6 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 3 2 5 6 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 6 5 3 3 6 4 2 3 5 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 5 3 2 5 6 4 3 5 5 3 3 5 5 3 3 5 5 3 3 6 6 3 4 6 5 3 4 6 5 3 5 6 5 3 6 11 7 4 5 8 6 3 7 17 13 20 34 69 45 25 13 8 8 6 6 6 6 4 5 6 5 5 6 7 5 7 100 85 13 9 12 17 42 10 9 5 4 4 5 4 4 4 5 5 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 3 4 5 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 77 77 t 1H J 54 | 76 75 dt 4H J 12 68 | 75 74 m 2H | 74 73 m 2H | 71 71 dp 2H J 9 75 | 68 67 m 2H | 44 43 dt 2H J 8 53 | 36 35 dt 4H J 7 131 | 29 29 s 5H | 28 27 dddd 8H J 21 39 46 79 | 27 26 p 1H J 32 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N/C(=N\O)[C@H](NC(=O)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 | ir: 14 9 4 6 8 5 21 15 28 14 10 14 6 23 16 17 13 70 12 20 13 18 17 10 18 13 16 17 5 31 21 9 9 33 14 16 8 11 52 19 27 35 32 11 14 7 6 6 7 12 21 9 10 4 9 64 15 5 6 9 6 2 3 21 6 4 7 1 5 6 10 5 8 18 2 1 22 32 25 20 1 8 10 18 60 28 11 13 42 19 11 4 4 3 8 11 8 21 12 5 5 5 10 14 3 5 8 7 1 1 1 1 2 2 3 5 7 2 2 4 7 11 6 10 5 8 6 2 2 2 2 1 2 1 3 24 12 8 18 27 23 50 82 28 10 14 13 39 14 30 20 14 17 5 6 3 2 1 1 2 1 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 2 2 2 3 2 4 3 8 5 15 100 41 7 12 9 7 3 8 8 35 5 2 2 1 1 1 5 6 18 33 7 3 4 7 15 32 18 12 5 2 16 40 5 5 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 4H | 76 76 m 2H | 75 73 m 9H | 71 71 d 1H J 75 | 53 52 dd 1H J 9 75 | 50 50 d 2H J 119 | 39 38 ddd 1H J 44 62 123 | 37 37 ddd 1H J 44 62 121 | 32 31 ddd 1H J 44 62 119 | 31 30 ddd 1H J 44 61 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O | ir: 8 11 6 11 24 19 25 15 14 22 15 15 15 10 13 8 10 14 8 17 8 7 4 3 2 5 6 10 14 22 12 5 4 5 5 1 5 2 2 2 5 4 2 4 3 16 4 1 4 5 3 3 15 15 15 5 9 4 3 2 4 7 9 16 6 13 17 16 30 12 4 2 3 2 1 1 1 1 3 7 7 8 32 34 30 12 3 2 2 2 1 2 2 4 1 12 4 3 2 3 0 8 46 4 5 2 0 2 9 14 2 1 3 2 1 2 3 5 5 2 4 4 2 4 7 5 6 4 17 4 10 20 18 2 5 55 46 34 6 38 8 2 3 10 32 4 3 37 17 4 5 8 3 5 2 4 2 1 1 2 2 2 3 19 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 1 2 1 1 2 2 3 7 9 14 57 100 40 6 6 1 3 2 1 0 1 2 1 0 1 2 1 1 2 3 3 2 6 11 25 41 15 10 6 7 6 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 89 89 d 1H J 21 | 85 84 d 1H J 96 | 82 82 d 1H J 79 | 80 80 dd 1H J 22 81 | 76 76 d 1H J 27 | 72 72 dd 1H J 27 96 | 65 65 m 1H | 38 37 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCC1CC1 | ir: 3 2 1 2 5 8 3 2 3 2 6 9 26 7 9 5 21 4 1 3 3 1 5 10 8 2 2 3 4 1 1 3 2 3 5 5 9 13 19 3 12 5 7 2 3 0 3 3 8 3 1 3 2 4 4 100 7 8 2 8 5 1 1 1 4 3 8 2 6 2 2 3 4 3 6 13 31 6 18 7 9 8 7 27 20 58 19 4 12 13 1 2 4 3 3 71 2 3 3 26 32 28 6 5 1 1 3 2 6 9 7 3 6 1 5 2 1 4 9 11 4 4 2 7 7 8 3 1 2 2 3 3 1 2 2 2 2 3 2 2 4 7 7 4 3 4 8 57 33 13 3 4 9 2 1 1 2 1 3 27 6 6 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 2 2 3 3 3 6 9 15 25 30 13 3 6 7 3 0 1 2 1 0 1 2 1 0 1 2 1 1 2 1 1 3 4 16 9 1 2 2 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 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 1 1 1 0; 1HNMR: 77 76 m 2H | 73 73 m 2H | 67 67 t 1H J 58 | 57 57 p 1H J 9 | 34 33 t 4H J 54 | 32 31 dd 2H J 40 57 | 26 25 m 4H | 12 11 pt 1H J 40 57 | 5 4 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCCC#CCC(O)c1ccco1 | ir: 1 3 3 2 2 2 5 1 2 1 3 2 2 3 0 2 1 1 1 3 1 6 7 6 3 1 0 1 0 1 0 0 0 0 1 1 2 4 2 2 1 0 0 0 1 1 1 1 1 1 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 2 2 2 1 1 0 4 0 0 1 2 2 6 17 25 7 2 3 3 4 4 19 16 5 1 1 2 0 1 1 1 0 1 3 3 2 0 0 0 0 0 1 0 0 0 1 2 3 2 1 0 0 1 2 1 2 2 10 1 2 5 1 1 0 1 1 0 0 1 0 1 1 0 0 1 2 3 3 5 3 2 1 1 3 4 1 1 3 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 0 0 0 0 1 1 1 1 1 1 0 1 1 2 4 2 1 2 2 4 19 5 2 2 8 100 90 14 4 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 t 1H J 16 | 65 65 m 1H | 64 63 dd 1H J 16 52 | 48 47 qd 1H J 7 52 | 32 31 d 1H J 51 | 29 28 ddt 1H J 25 51 128 | 27 26 ddt 1H J 25 51 126 | 25 24 t 2H J 87 | 23 22 m 2H | 18 17 tt 2H J 61 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cn2cc(N)ccc2n1 | ir: 12 10 8 13 8 8 8 4 5 4 2 12 4 10 2 4 5 5 4 3 39 4 27 2 3 11 3 3 2 2 2 2 3 3 3 2 2 3 3 2 3 52 12 16 2 2 2 2 4 3 2 3 5 6 3 1 1 3 1 0 3 10 4 15 3 10 20 7 14 13 2 2 2 3 4 4 2 1 1 2 8 4 3 2 1 1 1 1 1 2 2 1 2 10 19 3 2 1 2 2 2 4 16 2 2 2 1 1 2 2 2 2 2 1 1 1 3 7 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 10 57 4 1 1 2 4 1 4 4 8 18 9 3 3 3 8 3 6 5 6 3 10 29 73 100 40 0 2 2 1 0 1 1 4 0 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 2 2 3 2 2 2 1 1 1 2 2 2 2 1 2 1 2 3 2 2 8 5 11 37 15 34 3 3 2 1 3 2 1 1 2 2 1 1 39 25 81 3 2 1 1 1 1 1 4 3 1 92 72 11 5 4 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 3 2 2 2 1 2 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 84 s 1H | 81 81 m 1H | 77 76 s 2H | 75 75 d 1H J 86 | 65 65 dd 1H J 13 86 | 45 45 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1(C2CC3CCC2O3)CCCC1 | ir: 1 4 5 8 9 8 7 4 1 2 6 69 48 4 6 2 1 5 8 2 1 3 3 6 3 3 4 4 4 3 5 2 1 3 2 1 2 3 3 2 2 3 3 2 4 5 2 4 4 5 4 1 3 5 3 1 5 28 14 7 11 8 4 4 8 8 5 3 5 7 10 11 13 14 24 19 27 18 10 30 74 20 6 7 9 15 24 21 18 14 13 7 10 5 4 4 6 20 14 7 7 4 3 15 14 8 2 63 66 23 9 16 8 8 16 13 7 7 6 3 5 4 7 7 13 10 16 7 8 5 3 3 2 5 4 7 7 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 2 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 3 1 0 2 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 2 2 5 4 9 6 17 16 24 29 15 22 9 30 12 14 11 52 13 8 13 13 7 6 14 10 14 100 100 99 29 13 5 10 14 5 5 7 7 3 3 8 6 8 4 9 6 5 7 7 10 7 11 6 5 2 3 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 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 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 44 43 tt 1H J 18 35 | 43 42 dt 1H J 19 48 | 29 28 s 1H | 22 21 td 1H J 49 58 | 21 18 m 5H | 18 17 m 6H | 17 16 dddd 1H J 18 44 62 128 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON=C1C[C@@H](CCC(=O)OC)N(C(=O)c2ccc(-c3ccccc3)cc2)C1 | ir: 7 5 2 4 7 3 5 7 17 13 3 15 3 2 1 1 0 1 2 1 1 12 5 6 1 3 1 4 5 12 15 6 2 36 22 3 9 44 40 7 2 14 13 4 1 1 9 1 7 0 1 2 7 5 11 10 7 9 35 2 3 3 3 3 7 9 7 2 7 15 22 14 5 2 3 4 2 1 1 3 1 1 1 1 1 1 1 1 1 2 2 2 1 1 3 5 3 4 3 3 7 9 4 5 4 2 1 8 4 5 1 6 7 3 6 5 8 18 10 10 11 14 4 24 13 13 22 10 10 4 4 50 22 5 6 12 3 2 1 3 2 6 61 13 100 51 16 27 8 9 21 12 7 3 2 1 1 1 3 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 1 1 1 1 1 0 2 3 5 17 7 4 4 0 3 2 4 18 26 16 17 63 36 5 15 8 2 3 3 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 77 77 m 2H | 76 76 m 2H | 75 74 m 2H | 74 73 ddt 1H J 14 64 81 | 44 43 m 2H | 43 42 d 1H J 125 | 40 39 s 2H | 37 36 s 2H | 30 30 m 1H | 27 26 m 1H | 26 25 dt 1H J 82 154 | 24 23 dt 1H J 84 154 | 22 21 dtd 1H J 66 85 135 | 20 19 dtd 1H J 65 83 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)[C@H](C(=O)Cl)[C@@H]1C=C1CCC1 | ir: 3 1 1 2 2 1 1 3 6 2 2 1 2 3 2 3 4 6 19 11 8 3 2 4 3 6 5 2 1 1 3 6 7 2 2 3 6 3 2 4 4 4 19 15 13 25 6 5 3 6 9 5 7 7 5 4 2 0 2 5 4 13 6 13 3 3 8 10 21 8 2 3 2 5 12 9 5 9 7 5 3 4 11 5 4 2 3 4 4 1 3 1 4 17 4 26 13 4 7 10 7 3 14 3 7 4 4 2 1 1 1 1 1 1 2 2 6 12 8 4 1 3 4 4 4 20 3 3 3 5 14 16 11 23 51 34 10 15 9 5 4 2 2 4 3 9 10 6 3 3 1 2 5 48 15 2 1 1 1 1 1 1 1 4 2 1 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 4 2 2 1 1 2 3 13 16 2 3 2 6 10 15 75 100 16 9 2 4 2 2 2 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 54 53 ddp 1H J 9 27 57 | 26 25 m 2H | 24 22 m 5H | 18 17 m 2H | 11 11 d 5H J 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5c4CCCC5=O)CC3)C2)C(=O)O1 | ir: 2 7 6 19 19 9 9 9 3 5 17 35 12 9 9 3 8 4 5 3 5 9 9 3 6 3 3 7 10 4 4 3 2 5 6 3 3 2 3 4 4 4 10 10 7 7 16 5 8 6 8 9 8 2 3 6 4 8 3 2 3 3 2 2 2 3 5 4 4 2 2 3 2 4 3 5 4 2 2 2 2 3 2 6 8 5 12 8 13 5 7 6 7 9 4 10 5 4 6 6 7 10 2 8 7 3 4 3 2 15 8 10 9 7 9 7 10 5 7 6 12 8 7 13 6 5 7 4 12 22 0 9 12 9 6 5 5 7 2 4 3 18 2 5 51 7 2 3 3 1 2 3 11 2 4 59 5 1 93 19 4 6 4 2 1 3 2 1 1 2 2 1 1 2 1 2 2 2 2 1 1 1 1 2 1 2 2 2 2 2 2 1 1 1 2 1 1 1 2 2 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 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 8 5 3 3 2 3 4 4 12 19 10 4 3 3 2 2 2 2 2 2 1 2 2 2 2 2 2 2 3 2 54 59 3 2 2 2 3 8 2 2 4 4 11 100 17 3 3 2 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 62 62 s 2H | 37 36 ddd 2H J 54 81 122 | 36 35 ddd 2H J 54 81 121 | 32 31 m 2H | 31 30 d 1H J 123 | 30 29 m 2H | 29 28 m 2H | 27 26 m 1H | 26 25 p 1H J 49 | 24 23 d 1H J 136 | 21 20 m 1H | 21 20 m 3H | 20 19 ddt 2H J 51 81 119 | 18 17 m 2H | 17 15 m 4H | 14 14 s 2H | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)c1cccc2nc(C(=O)c3ccc(Cl)cc3Cl)n(CCNC(=O)OC(C)(C)C)c12 | ir: 5 8 3 3 5 2 2 2 4 3 2 8 2 3 3 2 6 6 13 6 4 3 3 5 4 4 13 5 4 15 43 4 14 13 5 10 7 5 13 2 2 1 1 4 9 2 4 11 24 1 2 3 1 7 19 12 4 4 3 1 1 3 4 1 1 1 5 3 2 1 1 1 3 2 1 1 1 1 3 2 1 5 15 2 3 7 4 4 3 2 1 1 2 2 3 6 9 5 12 16 12 5 1 1 1 2 6 3 2 2 2 7 3 6 14 10 3 4 2 7 8 9 5 5 7 3 6 26 9 6 7 5 2 3 3 2 5 2 2 3 5 13 8 15 5 84 48 32 26 43 14 6 1 2 1 1 1 1 1 8 5 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 3 2 1 2 1 2 1 1 3 1 2 3 3 12 13 7 17 100 32 10 6 2 2 2 1 1 1 1 1 3 2 1 1 1 0 1 1 0 2 6 18 15 6 25 25 5 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 86 | 76 76 d 1H J 21 | 76 75 dd 1H J 12 69 | 75 74 m 2H | 69 68 dd 1H J 12 70 | 56 56 t 1H J 36 | 45 45 t 2H J 38 | 36 35 q 2H J 38 | 35 34 q 4H J 70 | 14 14 s 7H | 12 11 t 7H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1ccn[nH]1 | ir: 9 10 9 11 6 7 7 6 12 10 10 8 20 35 7 8 9 13 10 14 50 48 83 40 17 11 7 9 7 6 5 5 5 4 4 5 5 4 7 6 6 5 5 7 9 9 8 8 7 7 10 20 14 27 9 14 15 5 6 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 7 5 19 49 9 9 7 6 11 10 9 16 18 11 7 7 5 7 5 5 5 5 7 8 14 23 13 4 5 6 5 3 4 7 5 0 5 25 100 30 8 2 8 12 6 1 12 8 7 4 5 7 4 3 5 6 4 4 5 6 4 4 5 5 5 4 6 21 18 18 7 10 6 5 6 5 4 4 5 5 4 6 10 15 10 5 6 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 6 5 5 5 7 5 4 7 7 7 4 5 9 9 17 8 10 6 4 5 5 6 5 5 5 4 6 6 7 5 4 7 9 9 5 7 7 16 13 13 15 16 13 8 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4; 1HNMR: 78 77 d 1H J 31 | 66 66 dt 1H J 9 31 | 36 36 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(I)ccc1Nc1cnccc1C(=O)NN | ir: 2 3 2 1 1 3 2 1 2 2 2 2 2 2 5 1 1 2 2 1 1 2 2 1 3 8 5 4 3 9 15 18 29 18 28 31 11 14 5 2 8 13 62 60 26 1 3 19 18 15 3 4 4 2 20 28 17 3 6 20 7 86 29 11 28 55 18 6 18 24 6 3 4 6 8 4 1 1 3 2 3 5 1 4 9 5 8 22 15 2 2 2 2 1 1 4 6 3 1 2 4 4 21 5 2 1 3 2 1 1 1 2 1 34 2 5 3 2 3 3 4 3 2 2 1 3 3 1 1 3 10 8 18 49 19 37 20 13 4 3 3 2 10 100 8 2 1 5 4 34 44 12 20 8 24 6 6 19 6 3 2 8 2 26 4 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 2 4 4 4 4 9 40 12 13 6 2 2 4 1 0 1 2 1 1 3 7 30 16 6 7 2 7 7 29 19 50 58 39 27 14 4 3 2 2 1 1 1 1 1 1 1 2 1 1 1 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 88 88 s 1H | 87 87 t 1H J 41 | 87 86 d 1H J 13 | 84 83 dd 1H J 14 45 | 77 77 d 1H J 45 | 76 75 dd 1H J 21 73 | 75 75 m 1H | 69 69 d 1H J 72 | 43 43 d 2H J 42 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc2c(c1)C(=O)N(C(Sc1nnn[nH]1)c1ccccc1)S2(=O)=O | ir: 7 9 27 33 17 15 16 9 2 9 10 8 3 6 9 3 5 3 4 3 5 3 4 4 3 5 6 6 4 11 22 19 21 11 8 7 4 0 23 4 5 10 21 3 4 4 8 11 10 12 28 13 6 14 37 3 4 4 3 1 3 4 3 2 3 4 4 11 11 10 3 2 3 3 3 3 4 4 9 8 36 11 13 4 17 25 23 5 11 5 1 4 8 3 2 3 4 3 4 4 13 10 21 7 4 4 4 6 6 6 2 2 3 2 1 2 3 3 2 2 3 2 2 4 3 3 2 2 3 2 10 5 7 2 6 30 6 4 3 2 2 3 6 14 4 4 4 12 4 4 7 18 58 28 26 24 22 3 3 5 5 4 36 15 4 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 4 4 2 6 3 3 6 5 10 15 14 14 8 6 3 3 3 3 3 3 3 3 2 2 2 2 2 3 21 31 13 3 3 3 2 2 4 15 24 5 75 100 5 6 4 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 3 3 3 3 2 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2; 1HNMR: 79 79 d 1H J 95 | 77 77 d 1H J 22 | 77 76 m 2H | 75 74 m 3H | 68 68 dd 1H J 21 96 | 64 64 d 1H J 10 | 48 48 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(COC(=O)C(C)N)cc2)nc(N)n1 | ir: 1 6 3 6 5 5 8 7 3 13 9 12 14 9 9 4 4 3 3 3 8 8 5 3 5 4 6 4 5 5 7 8 7 6 11 15 14 54 70 22 17 15 22 6 12 3 4 2 3 8 6 5 24 16 14 7 8 4 4 5 3 3 4 2 8 15 8 38 27 46 18 11 8 9 5 1 2 12 5 13 6 5 2 5 10 9 3 1 1 1 1 1 3 3 1 2 7 10 5 6 4 2 3 3 10 8 4 6 11 9 5 2 2 2 5 1 2 2 3 5 4 3 5 18 10 4 1 6 4 4 10 6 8 11 12 7 4 8 4 12 3 6 12 19 28 17 13 26 42 23 20 11 16 26 5 4 4 5 32 18 5 3 15 39 51 4 3 1 1 1 1 0 0 1 0 0 1 0 1 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 1 1 1 1 1 1 1 1 2 1 1 3 2 2 3 3 3 12 6 22 31 23 9 6 3 2 1 3 2 1 1 2 3 8 8 8 16 25 24 35 16 17 61 16 21 7 23 15 2 3 14 100 5 2 3 1 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 76 76 d 1H J 24 | 74 73 m 3H | 71 71 m 2H | 69 69 d 1H J 88 | 66 66 s 1H | 60 59 s 2H | 52 51 m 2H | 41 40 q 2H J 62 | 40 40 d 2H J 65 | 38 37 h 1H J 61 | 15 14 d 3H J 60 | 14 13 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCC(C)C(=O)O | ir: 4 3 3 3 9 17 13 6 6 8 11 5 13 29 33 29 6 18 53 65 79 100 55 11 7 11 10 8 5 4 3 4 7 3 3 3 4 4 6 4 9 4 4 2 2 3 3 3 3 4 4 3 3 4 3 2 3 3 4 3 3 3 2 2 3 3 3 2 6 6 3 4 6 7 5 15 51 26 32 75 18 15 6 17 8 6 5 6 4 5 5 3 3 3 4 7 17 7 4 4 9 14 7 4 4 3 3 4 3 3 3 3 4 4 4 5 10 11 9 19 17 6 8 6 6 4 9 14 6 13 3 3 4 3 4 3 4 3 6 5 5 0 12 78 1 5 5 3 4 4 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 3 3 2 3 3 3 3 3 5 4 3 3 4 4 4 3 3 5 7 8 11 5 8 20 3 3 3 3 3 3 3 3 3 2 3 36 38 14 7 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 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; 1HNMR: 30 29 dd 1H J 59 130 | 28 27 dtd 1H J 60 69 128 | 27 26 dd 1H J 59 130 | 21 20 s 3H | 12 12 d 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCc1cccc2sc(-c3ccccc3)nc12 | ir: 5 6 7 8 6 7 6 6 6 9 6 8 8 9 6 14 15 15 12 5 5 7 7 5 5 7 7 5 6 9 30 6 8 9 13 5 7 11 11 24 17 24 51 18 11 7 7 7 37 0 7 9 6 4 6 7 6 5 6 16 6 6 7 7 6 6 6 7 10 7 9 8 6 6 7 10 9 6 11 6 6 6 6 6 6 6 7 6 7 6 7 9 12 7 13 15 7 7 6 6 6 6 11 13 7 7 7 7 7 9 6 8 7 30 7 6 5 6 7 6 5 6 8 8 19 7 7 6 6 9 11 22 6 9 11 5 57 58 55 39 11 72 2 17 36 8 10 17 34 8 6 7 7 6 6 8 10 8 6 7 6 6 6 7 6 5 6 7 6 5 6 7 6 5 6 7 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 5 6 6 6 6 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 5 6 6 6 5 6 6 6 5 6 7 7 8 9 7 7 5 7 7 8 10 20 55 80 100 40 35 10 11 11 8 9 8 7 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 80 79 m 2H | 78 78 dd 1H J 13 75 | 75 74 m 4H | 74 74 t 1H J 77 | 46 46 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CC1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1)C(=O)OC(C)(C)C | ir: 3 5 4 4 2 4 2 5 3 17 39 12 8 4 9 7 2 5 8 3 25 8 2 2 2 10 4 1 2 6 18 30 8 2 3 2 4 12 3 9 100 15 4 4 3 3 1 0 1 2 2 1 2 5 7 4 3 6 7 0 3 5 5 6 11 2 3 3 8 4 2 2 2 2 3 4 4 6 4 1 4 28 3 2 50 53 7 2 1 3 4 2 3 8 2 1 3 4 5 10 8 3 2 5 3 4 5 2 3 2 1 2 2 2 0 2 2 3 2 6 13 7 4 13 4 15 3 6 5 12 6 10 5 5 7 5 2 3 2 1 2 5 15 27 4 1 2 2 2 3 7 16 3 2 2 2 1 0 2 1 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 2 2 3 2 1 4 5 4 11 17 18 12 45 24 13 3 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 dt 2H J 12 79 | 76 75 m 5H | 73 73 d 1H J 22 | 72 71 dt 1H J 9 94 | 46 45 tt 1H J 40 51 | 39 38 dd 1H J 40 121 | 35 35 dd 1H J 40 121 | 30 29 s 3H | 29 28 m 1H | 28 27 m 1H | 22 21 dddd 1H J 52 63 90 139 | 20 19 dddd 1H J 52 64 90 140 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)O | ir: 5 6 8 8 12 7 9 11 5 14 47 17 2 23 15 10 16 30 47 62 100 16 11 9 10 13 7 5 4 4 5 3 3 4 4 3 3 4 5 4 4 4 4 3 4 5 5 3 3 5 4 3 5 18 10 4 4 5 4 5 4 7 7 3 4 5 4 3 4 5 5 4 8 11 10 7 11 23 42 52 19 10 9 14 19 4 6 4 4 6 5 5 5 4 8 7 5 4 4 5 5 8 6 11 13 31 5 6 5 5 5 4 6 22 6 6 8 6 8 8 5 5 4 11 7 6 5 15 16 11 5 18 32 16 4 4 4 5 6 4 4 4 22 35 5 3 3 5 5 4 9 27 6 3 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 3 4 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 5 4 5 5 4 4 7 7 4 3 6 7 13 5 13 7 4 2 4 5 3 2 4 6 3 0 29 51 12 6 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 52 51 dddd 1H J 18 27 44 55 | 51 50 dddd 1H J 17 27 44 55 | 46 45 ddt 1H J 17 57 157 | 38 37 m 1H | 37 36 m 1H | 25 23 m 1H | 22 20 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)Nc2ccccc2C(C)(O)c2ccccn2)cc1 | ir: 1 2 2 3 2 2 4 3 5 3 6 4 7 9 4 4 3 3 10 4 3 2 2 2 2 3 2 6 2 3 5 2 1 2 3 2 2 3 2 3 15 6 14 2 5 16 100 19 9 0 3 4 2 2 6 7 7 1 3 5 10 3 2 3 6 2 2 2 2 4 3 2 2 4 4 4 3 3 2 3 2 2 3 2 3 2 2 3 5 11 3 3 2 2 4 2 5 3 3 5 2 9 3 2 2 2 2 2 6 11 2 2 1 2 2 4 7 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 6 4 7 5 8 2 2 2 3 12 3 3 3 15 5 5 4 13 13 7 3 9 4 2 2 2 3 2 17 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 1 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 1 2 1 1 2 2 2 1 2 2 1 2 1 1 2 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 2 2 2 1 1 2 2 2 2 2 2 2 2 3 4 4 6 40 23 3 3 3 4 2 41 6 3 3 2 2 2 2 2 1 2 2 2 1 2 4 5 6 11 12 4 3 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 2 1 2 2 1 1 1 2 1 2 2 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 95 94 s 1H | 84 84 dd 1H J 15 34 | 79 79 m 2H | 79 78 m 1H | 76 75 m 2H | 75 74 m 1H | 73 71 m 3H | 70 70 m 2H | 44 43 s 1H | 38 38 s 3H | 19 18 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2c(n3ccnc13)C(Cc1ccccc1)c1ccc(Cl)cc1-2 | ir: 3 7 6 4 31 21 7 4 4 6 7 3 3 4 7 6 13 34 15 5 6 4 4 7 3 5 6 3 3 7 11 7 15 6 6 53 6 4 4 11 27 11 34 9 5 10 6 4 4 3 4 3 4 16 10 14 6 4 4 3 7 7 3 2 5 4 15 33 8 4 4 5 3 4 5 3 4 17 12 6 3 14 4 4 4 11 24 6 4 11 13 17 18 22 36 12 6 17 6 6 6 3 4 4 3 3 12 11 4 5 6 9 4 6 8 6 4 7 20 4 3 6 18 27 5 7 4 4 4 4 5 4 5 9 12 27 8 4 3 5 5 5 46 60 7 10 9 10 11 37 33 8 5 4 22 5 3 4 3 0 3 16 3 5 3 7 3 4 3 2 3 4 3 2 3 4 3 3 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 4 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 4 3 3 4 4 4 4 4 4 5 7 10 9 5 8 14 4 4 6 16 20 46 100 78 47 12 7 4 6 4 5 4 4 3 3 3 3 3 3 4 3 3 5 12 19 13 27 16 5 5 5 7 4 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 100 99 s 1H | 80 80 d 1H J 48 | 75 75 m 2H | 74 73 m 1H | 73 72 m 6H | 47 46 m 1H | 34 33 ddt 1H J 9 59 127 | 31 30 ddt 1H J 9 59 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1ccc(Br)cc1 | ir: 3 15 10 12 5 4 8 5 5 11 15 7 28 17 10 9 7 1 1 4 3 1 4 5 3 2 2 5 10 16 5 9 6 2 2 3 4 4 9 19 100 52 34 25 13 6 7 4 5 2 2 3 4 3 4 25 13 2 2 5 3 1 3 5 2 0 1 2 1 3 2 1 2 1 1 1 2 2 2 1 1 1 1 1 2 4 10 6 1 2 3 5 2 2 3 2 2 3 3 2 2 2 3 6 13 9 4 3 3 7 4 9 5 18 4 4 4 7 14 5 3 3 8 3 6 3 4 5 13 20 13 12 14 15 5 2 3 1 5 3 7 9 35 83 28 37 85 8 20 67 48 42 5 6 8 1 1 2 1 0 1 3 5 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 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 0 1 1 1 1 1 1 1 1 2 4 2 1 3 5 2 3 2 3 5 5 9 21 19 12 30 89 14 4 4 6 4 4 2 2 1 1 1 2 1 2 2 3 4 7 14 4 10 8 25 79 86 5 12 4 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 m 2H | 77 77 m 2H | 70 70 t 1H J 58 | 39 39 tt 1H J 38 48 | 36 35 m 2H | 34 34 m 1H | 34 33 ddd 1H J 38 57 123 | 22 21 m 1H | 19 17 m 4H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1N1CCN(Cc2cncc(-c3ccccc3)c2)CC1 | ir: 1 1 2 0 0 1 1 1 4 1 1 1 1 1 1 2 6 1 3 1 1 0 1 0 1 1 2 4 4 4 7 3 2 4 13 9 1 3 1 2 4 100 33 16 5 2 6 1 1 1 0 1 1 2 3 0 4 1 1 4 10 3 1 4 4 1 12 11 7 10 2 2 4 1 6 2 2 2 6 23 6 6 3 5 7 34 7 2 1 2 0 1 1 2 1 1 2 1 4 7 8 13 3 1 1 1 1 1 1 1 1 3 28 4 2 3 2 2 4 3 1 1 1 3 2 6 2 2 4 2 1 3 1 2 6 9 4 2 5 2 1 1 2 9 9 7 1 2 6 7 3 7 4 1 2 7 2 2 4 1 1 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 2 7 14 11 48 30 7 2 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 78 78 tt 1H J 9 17 | 76 75 m 2H | 75 74 m 2H | 74 73 ddt 1H J 15 68 80 | 70 69 ddd 1H J 16 72 84 | 69 69 m 2H | 69 68 dd 1H J 15 72 | 39 38 s 2H | 38 37 t 2H J 9 | 33 32 m 4H | 32 31 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nnc2c(c1Cl)CCCC2 | ir: 3 16 27 100 68 10 4 4 3 3 2 4 2 3 2 1 1 3 5 15 23 8 2 1 1 3 3 3 6 2 2 0 1 1 1 1 1 7 10 4 1 2 2 0 1 3 2 1 12 8 2 1 3 3 2 4 2 2 1 1 0 2 2 0 1 1 1 2 2 10 3 2 6 8 3 8 2 1 0 0 1 1 2 3 2 11 39 5 1 1 4 2 3 7 4 22 3 2 1 2 3 11 15 4 2 2 1 1 3 10 20 18 19 8 9 17 12 9 14 10 2 3 9 10 7 7 4 10 9 29 12 2 2 1 1 1 1 1 1 2 13 3 1 1 2 1 12 5 1 0 3 2 12 10 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 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 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 0 0 0 1 1 0 1 1 1 1 1 2 3 2 1 2 2 4 7 6 4 2 1 2 3 22 26 6 3 1 1 2 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 44 44 q 2H J 64 | 31 31 m 2H | 29 28 m 2H | 20 19 m 4H | 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. |
CC(C)(C)c1cc(C(Br)c2ccccc2)cc(C(C)(C)C)c1O | ir: 7 4 1 1 2 4 7 1 3 2 0 1 1 1 2 5 1 2 1 3 4 2 1 1 2 2 2 2 4 7 5 9 9 3 3 2 19 13 13 35 66 17 10 3 4 4 1 1 2 2 2 5 3 1 1 1 1 1 1 1 4 4 2 8 4 22 12 20 13 27 5 1 3 3 1 4 3 6 10 6 7 26 36 11 9 7 4 8 11 22 11 11 4 3 9 4 2 4 11 2 4 1 15 4 1 1 0 1 1 2 2 1 1 1 1 6 3 4 4 4 2 5 3 2 2 2 1 2 1 1 5 5 4 3 14 10 11 1 2 2 1 12 24 6 3 2 9 4 4 5 2 3 2 1 1 0 0 0 0 0 1 1 1 0 1 1 3 1 1 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 2 1 1 0 1 0 0 2 3 3 1 1 1 1 1 1 1 1 2 3 6 4 15 27 21 91 41 16 6 4 3 3 3 100 36 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 73 m 5H | 73 73 m 1H | 72 72 d 2H J 8 | 60 60 s 1H | 48 48 s 1H | 14 14 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2cc(N)nc(C)n2)cc1F | ir: 0 9 16 8 6 6 3 5 6 4 2 4 6 2 3 7 8 13 4 4 4 3 2 2 12 14 5 5 3 5 7 4 7 7 6 18 7 6 15 8 10 25 17 21 50 21 17 8 4 2 3 2 2 2 1 2 3 1 2 4 3 3 4 11 12 18 19 15 8 10 6 4 1 2 2 7 18 8 4 3 9 5 5 3 2 2 1 3 8 3 3 7 1 4 7 7 7 5 6 4 2 4 2 3 2 3 2 2 1 1 4 9 7 6 12 3 2 2 2 2 1 2 2 2 2 6 3 10 11 10 8 23 8 11 9 4 1 2 3 3 3 10 40 12 73 71 28 11 7 25 76 62 8 3 6 15 7 18 10 53 11 8 11 16 81 4 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 2 1 2 1 2 2 1 3 2 2 1 2 2 1 3 3 3 7 7 5 9 9 15 9 10 6 8 8 27 92 16 6 7 2 2 2 1 3 5 15 11 1 5 8 7 13 26 42 22 19 10 75 100 8 5 4 3 3 1 1 2 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 95 94 s 1H | 82 82 dd 2H J 17 69 | 81 81 d 1H J 16 | 71 71 dd 1H J 16 121 | 67 67 s 1H | 60 60 s 2H | 41 41 s 1H | 40 40 s 3H | 25 24 s 3H | 16 16 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc(CC)n(-c2ccc(OC)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1 | ir: 2 2 1 1 2 1 1 1 2 2 2 1 1 2 3 4 3 3 2 1 1 1 1 3 3 9 3 1 2 2 2 3 3 1 1 1 3 9 2 1 7 27 8 7 11 4 6 5 13 9 10 7 9 8 2 10 10 8 5 1 2 2 2 4 2 1 1 1 1 5 2 2 6 3 1 1 1 1 1 1 1 1 2 2 3 1 0 2 2 2 2 1 1 1 1 1 2 1 2 3 2 1 1 1 6 6 2 2 1 3 1 1 1 2 2 3 4 3 3 3 2 1 2 4 2 4 4 4 1 2 1 1 1 1 1 1 6 3 4 15 3 2 3 2 1 3 7 15 13 20 18 10 12 2 2 1 1 31 16 2 2 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 1 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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 1 1 1 1 1 1 1 0 2 2 1 0 2 4 4 3 10 7 24 100 20 4 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 0 0 0 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 ddd 2H J 14 69 88 | 76 76 m 2H | 76 75 td 1H J 13 75 | 75 75 ddd 1H J 14 63 74 | 74 73 m 4H | 70 69 m 2H | 38 38 m 5H | 29 28 m 4H | 17 16 h 2H J 72 | 12 12 t 3H J 75 | 10 10 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C(=O)C(CSC)=NOC)c1cn(-c2cccnc2)nc1Cl | ir: 9 7 10 24 23 15 13 16 11 9 3 9 8 3 0 12 30 7 11 5 7 16 5 12 12 5 13 9 10 12 19 43 20 9 81 63 29 7 3 10 9 21 9 6 9 9 13 6 3 5 3 15 8 7 7 9 12 1 14 9 4 12 15 27 23 11 11 43 38 22 28 14 5 3 4 3 4 3 7 9 5 3 15 19 1 2 5 6 4 24 38 6 2 2 14 16 6 9 14 6 1 2 4 3 1 3 7 15 14 47 16 8 79 8 17 19 22 23 20 13 8 17 18 36 15 13 17 12 13 9 10 21 55 53 100 6 6 6 14 61 32 12 6 2 2 3 2 1 3 3 5 6 6 22 10 3 8 18 4 2 4 5 14 2 4 5 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 2 2 1 3 3 1 2 3 3 2 4 4 3 1 7 4 3 2 4 12 10 8 3 8 9 5 7 17 64 36 13 84 32 4 36 15 8 0 4 4 2 0 2 4 2 1 3 3 1 1 2 3 1 1 3 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 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 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 90 89 m 1H | 85 84 ddd 1H J 14 21 36 | 80 80 s 1H | 79 79 dt 1H J 20 71 | 75 75 dd 1H J 36 72 | 42 41 q 2H J 77 | 40 40 s 3H | 36 36 s 2H | 22 21 s 3H | 13 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CC(=O)C1Cn2ccc3c(C(F)(F)F)c(CCc4ccccc4)cc(c32)CN1)C(F)(F)F | ir: 0 7 3 4 5 3 3 1 3 6 11 3 5 3 3 2 1 3 9 3 2 3 7 4 4 4 2 6 4 13 7 6 22 13 19 8 3 6 8 6 30 11 7 12 4 4 5 10 13 10 19 11 8 5 6 11 7 4 6 1 3 3 9 3 2 8 20 14 14 27 1 9 9 15 8 8 4 2 5 2 2 1 1 1 1 1 1 4 8 10 2 5 10 10 8 7 12 19 22 37 5 2 22 4 8 14 13 16 18 70 14 35 12 15 15 17 14 10 21 8 22 22 16 12 10 5 11 11 5 6 15 15 7 4 7 19 7 5 2 4 16 16 29 33 7 3 2 4 2 1 2 3 5 3 1 1 2 4 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 3 4 4 5 4 5 2 4 5 2 12 15 11 11 44 50 6 13 12 8 4 3 3 3 1 3 3 2 2 2 4 3 1 26 100 33 6 3 0 2 2 0 0 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 72 m 3H | 72 71 m 3H | 70 70 t 1H J 10 | 68 67 d 1H J 51 | 41 40 m 2H | 39 38 ddd 1H J 8 44 143 | 38 37 m 2H | 31 30 dt 1H J 45 71 | 31 30 dd 2H J 65 74 | 29 28 tt 2H J 11 70 | 28 26 m 2H | 25 24 ddq 1H J 20 101 159 | 11 10 dq 3H J 35 92 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc2cnccc12)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1 | ir: 2 2 4 12 6 5 2 5 2 1 5 7 13 16 2 4 14 39 6 3 1 6 5 8 6 11 5 27 15 6 13 9 5 3 3 5 3 18 21 9 3 8 17 11 32 13 40 100 9 2 3 6 5 11 2 2 2 0 2 2 1 1 1 2 1 1 1 3 3 4 3 5 6 8 19 12 5 10 8 3 26 4 3 7 6 36 7 9 2 2 2 2 1 3 10 1 2 1 2 2 7 6 1 3 14 2 2 1 1 4 4 39 36 9 1 7 4 2 1 2 2 1 0 2 5 29 8 3 5 2 1 3 3 1 0 2 3 2 12 23 84 9 5 5 74 12 8 74 59 19 62 8 4 13 6 11 7 11 6 8 10 3 9 3 3 2 3 3 1 2 2 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 2 2 3 3 6 15 55 44 13 11 2 2 2 2 2 1 1 2 3 2 1 2 6 3 2 2 6 4 15 8 13 95 9 4 3 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 dd 1H J 13 21 | 86 86 dd 1H J 14 45 | 86 86 s 2H | 83 82 s 1H | 78 78 d 1H J 45 | 78 77 ddd 1H J 11 22 84 | 75 75 m 1H | 74 74 t 1H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1C1(O)CC2CNCC2C1 | ir: 1 2 2 1 2 2 2 2 1 1 1 2 1 1 1 2 5 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 3 2 2 2 2 8 11 5 1 2 2 2 5 2 2 4 3 2 3 2 1 1 2 5 10 6 5 17 6 7 2 3 7 5 6 8 7 4 4 4 2 3 3 4 6 3 2 2 3 7 5 2 2 4 7 5 3 2 2 1 4 3 2 2 3 4 4 6 6 11 8 13 8 11 8 11 3 2 3 2 2 3 2 5 4 4 4 4 2 2 2 2 2 2 1 2 1 1 2 1 1 9 8 2 1 1 1 2 3 1 1 1 1 4 9 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 2 1 2 3 2 2 5 5 9 8 12 5 3 2 1 2 8 100 11 0 1 2 1 0 2 3 2 6 61 67 5 3 2 2 2 1 2 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 1H | 72 71 m 3H | 38 38 s 1H | 32 31 ddd 2H J 8 32 121 | 29 29 ddd 2H J 8 32 121 | 27 26 p 1H J 32 | 26 25 ddt 2H J 11 19 31 | 23 22 m 5H | 21 20 ddd 2H J 12 24 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CCN(CCN2CCC(O)CC2)CC1)c1cc2c(Br)cccc2[nH]1 | ir: 15 23 10 5 9 7 11 12 16 13 8 4 4 6 10 7 4 5 5 4 7 8 9 9 7 9 8 5 8 15 29 47 20 7 30 18 5 7 7 0 51 65 21 14 8 5 10 15 7 4 6 9 7 7 7 8 12 3 7 11 6 6 5 7 7 6 5 11 9 13 11 12 18 10 7 7 6 9 10 14 40 15 20 28 16 23 32 12 28 34 21 16 10 13 12 11 9 20 4 10 12 9 10 5 9 6 9 8 14 18 5 11 20 15 7 6 3 6 7 5 8 11 6 8 10 9 9 6 10 14 22 9 7 17 7 7 15 14 13 8 11 70 56 7 10 6 5 21 47 10 11 62 11 4 4 15 8 4 4 6 6 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 5 5 4 6 6 7 8 6 5 10 16 12 8 11 8 10 11 13 14 20 10 35 50 13 24 44 10 15 8 80 100 36 25 13 12 9 11 10 12 8 9 9 14 12 6 12 60 39 49 23 10 13 7 9 8 6 6 5 5 5 6 5 5 6 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 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 76 75 m 1H | 75 75 s 1H | 75 74 dd 1H J 13 78 | 73 73 d 1H J 77 | 72 72 t 1H J 80 | 39 38 dp 1H J 44 75 | 38 37 h 1H J 49 | 31 31 d 1H J 49 | 30 29 ddd 2H J 58 84 128 | 28 27 m 4H | 26 25 s 4H | 25 25 m 1H | 25 25 m 1H | 20 19 m 4H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccccc1CC(=O)N=C=S | ir: 37 4 4 3 4 5 5 4 2 7 5 6 5 9 4 16 11 2 4 1 1 2 4 10 6 13 2 4 3 4 4 4 2 1 1 1 2 3 3 1 3 4 9 35 7 5 3 3 2 3 1 2 2 1 2 6 9 6 3 1 3 1 1 1 1 1 1 1 1 6 2 4 4 7 8 3 3 2 1 1 1 1 1 1 1 1 1 4 3 3 14 2 1 1 1 1 1 1 1 3 2 28 8 2 1 1 1 1 1 2 2 1 1 7 1 1 1 2 3 10 12 2 5 2 3 2 2 4 3 2 2 1 1 1 1 3 35 5 3 2 2 5 5 3 11 91 10 5 15 1 2 3 2 1 1 1 1 4 1 2 1 1 1 1 3 20 31 4 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 1 1 1 1 1 2 7 5 4 6 100 15 4 2 2 2 1 1 1 1 0 1 2 1 0 3 80 4 3 0 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; 1HNMR: 75 74 m 1H | 73 73 m 2H | 73 72 m 1H | 38 37 d 2H J 7 | 33 32 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1CNC(=O)[C@H]1NCSC1(C)C | ir: 1 2 6 18 10 5 1 8 6 3 6 5 5 2 1 3 3 1 1 2 2 6 5 4 2 3 5 5 8 10 25 18 19 22 13 12 21 29 22 25 37 85 20 14 7 4 7 8 5 0 6 10 36 2 4 3 6 2 5 3 6 6 8 39 10 25 19 38 69 26 12 11 15 9 8 4 2 0 1 1 0 1 1 2 2 5 2 1 3 1 16 7 2 2 2 2 2 2 9 9 11 19 17 3 5 3 5 14 31 31 14 4 4 4 10 8 13 8 13 19 75 100 53 14 4 8 11 5 5 5 1 2 3 0 0 4 28 61 11 4 6 52 19 9 8 9 14 55 26 17 6 3 2 2 2 2 0 1 3 3 1 2 1 1 0 1 0 0 1 0 1 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 3 2 2 2 2 3 2 2 1 1 5 7 5 18 13 29 61 15 14 9 4 2 2 1 1 0 1 1 2 1 2 3 2 5 5 20 60 57 12 14 30 45 33 20 14 5 2 2 0 1 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 4H | 70 70 t 1H J 51 | 46 45 m 2H | 45 44 m 1H | 44 43 dd 1H J 24 141 | 40 39 m 1H | 39 38 dh 1H J 15 62 | 24 23 d 3H J 7 | 14 13 d 3H J 15 | 13 13 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C(=O)c1cc2c(N)nc(-c3cccc(OC(F)(F)F)c3)nc2s1 | ir: 2 5 4 3 1 3 3 3 2 3 2 3 3 2 3 3 4 5 5 3 1 4 3 2 2 2 3 4 4 3 4 3 4 4 8 21 6 5 6 28 24 8 26 13 7 6 3 6 5 2 3 2 1 2 2 1 2 2 2 1 1 1 2 7 2 2 2 2 2 2 1 2 2 2 3 2 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 4 6 1 2 3 13 22 14 17 6 2 1 1 1 1 2 1 1 3 2 1 2 1 2 1 1 2 4 3 13 19 4 4 2 3 1 1 1 2 1 2 3 16 16 6 4 2 11 3 6 14 21 17 9 3 4 23 21 100 22 7 2 4 3 0 4 58 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 28 9 5 4 2 2 2 1 2 1 1 1 1 1 1 2 2 3 6 21 3 2 1 1 2 1 1 2 3 1 4 8 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 dd 1H J 16 78 | 78 78 s 1H | 78 77 ddd 1H J 13 22 95 | 76 75 t 1H J 21 | 75 74 m 1H | 74 73 m 2H | 73 72 ddd 1H J 13 21 70 | 71 70 dd 1H J 13 83 | 67 67 s 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cccc(C(F)(F)F)c1-c1ccc2[nH]c(C=CC3CCC(F)(F)CC3)nc2c1 | ir: 2 3 2 2 7 4 1 1 1 2 2 5 1 1 2 3 2 3 1 3 1 1 7 45 17 2 4 15 1 1 1 1 3 1 1 1 4 2 2 7 3 1 1 1 1 3 17 16 8 3 5 0 2 2 3 10 5 19 2 1 2 1 2 0 1 1 1 1 5 5 2 1 1 1 3 3 18 21 27 3 2 2 5 1 1 2 1 2 2 2 1 4 4 2 2 6 1 1 6 43 9 1 0 2 35 7 20 44 7 16 2 1 1 1 4 3 59 4 7 9 5 3 8 28 12 4 4 2 3 9 13 5 3 2 3 6 6 4 4 50 7 2 2 24 9 38 3 1 1 1 1 1 4 9 2 1 20 3 21 2 1 1 1 8 19 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 6 5 4 3 2 1 3 4 8 22 31 19 15 100 63 11 1 0 1 1 2 1 1 1 1 0 1 1 1 1 1 2 1 1 1 2 3 9 7 65 12 4 9 1 1 1 1 2 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 98 98 s 1H | 80 80 t 1H J 20 | 80 79 dt 1H J 21 92 | 77 76 d 1H J 92 | 76 75 m 2H | 72 72 ddd 1H J 18 69 103 | 64 63 m 1H | 61 61 dd 1H J 18 150 | 27 26 m 1H | 22 21 m 2H | 20 18 m 4H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cn1c(-c2ccc(Cl)cc2)nc2cccnc21)NC1CCCCC1 | ir: 0 2 1 1 2 3 2 1 7 12 3 4 1 1 1 3 0 9 4 2 7 2 26 4 3 2 3 2 4 3 2 1 2 5 6 21 6 4 9 16 14 15 10 3 6 8 5 2 3 3 3 3 8 4 30 26 36 2 2 7 1 1 5 12 1 1 1 0 2 2 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 5 3 1 1 2 2 1 2 1 1 1 1 3 2 1 1 1 1 29 3 1 2 2 1 2 9 9 3 5 2 6 2 2 2 6 5 2 3 7 9 2 2 1 2 6 7 2 1 1 2 3 12 5 68 10 7 3 5 5 10 100 34 23 15 3 2 9 3 2 6 1 0 1 3 1 0 5 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 1 0 1 1 1 0 1 1 3 2 1 2 2 2 2 3 4 8 7 6 24 62 21 10 7 4 2 3 2 2 1 1 1 1 1 1 1 1 1 1 3 2 4 9 14 34 16 4 3 3 2 2 1 1 1 1 1 0 1 1 0 1 1 1 0 0 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 1 0 0 1 0 0 0 1; 1HNMR: 84 84 dd 1H J 22 38 | 80 80 dd 1H J 21 67 | 79 78 m 2H | 75 74 m 3H | 62 61 d 1H J 71 | 50 49 s 1H | 40 39 dp 1H J 51 71 | 18 16 m 4H | 15 14 m 3H | 15 14 m 3H | 14 14 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(F)c(N2C[C@@H](C)N[C@@H](C)C2)cc1NC(C)=O | ir: 2 1 2 2 1 2 1 3 2 1 1 2 2 12 6 4 3 3 5 1 2 4 2 2 3 2 4 3 2 1 2 2 3 7 9 13 7 13 11 30 11 7 3 3 2 7 11 6 1 2 2 7 7 3 2 2 3 3 10 3 3 2 3 5 2 5 15 8 13 11 7 4 2 2 9 4 2 1 1 1 2 2 10 1 2 1 1 2 4 1 9 6 3 1 3 4 2 4 3 2 3 3 12 15 2 3 7 3 3 2 12 15 8 2 3 2 3 3 8 4 4 5 6 4 2 6 9 13 9 14 3 2 1 2 6 8 5 3 11 17 2 3 4 2 3 29 18 3 2 2 2 1 3 14 22 16 5 3 1 1 1 0 0 1 1 17 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 2 5 4 1 10 13 4 3 2 1 1 1 1 1 0 1 0 1 1 1 1 3 9 44 100 8 4 19 15 21 12 2 2 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 s 1H | 73 72 d 1H J 43 | 67 67 d 1H J 121 | 39 39 s 2H | 37 36 dd 2H J 13 115 | 35 34 dd 2H J 40 116 | 31 30 dttd 2H J 38 51 64 76 | 22 22 s 2H | 20 19 t 1H J 75 | 11 11 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CN(Cc2ccccc2)CCCN1Cc1ccccc1 | ir: 6 3 5 3 5 3 10 6 1 4 1 2 2 1 0 7 2 2 1 5 6 4 1 2 3 1 1 2 2 5 11 5 8 14 5 2 4 7 5 3 69 6 5 2 5 2 2 3 1 4 3 1 1 2 4 2 4 3 1 1 1 1 2 3 3 6 4 5 20 8 4 1 4 2 3 8 8 8 13 9 40 78 18 3 3 2 4 4 15 40 10 4 2 4 2 3 4 13 9 7 6 4 6 8 4 3 2 2 3 1 2 7 8 10 8 2 1 2 2 6 4 6 2 1 3 2 1 3 8 11 6 3 4 5 6 18 21 3 1 2 2 1 5 50 7 10 53 8 1 2 1 2 1 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 4 3 2 2 3 3 2 3 11 12 23 22 100 21 30 6 2 1 2 2 1 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 10H | 42 41 m 2H | 38 38 d 1H J 126 | 36 35 m 2H | 35 34 m 2H | 32 31 dd 1H J 60 110 | 30 29 m 2H | 28 26 m 3H | 17 16 m 2H | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(CN2CCOCC2)cn1 | ir: 0 10 10 5 14 6 6 14 10 17 10 8 5 11 3 4 2 5 7 9 20 9 17 22 12 11 4 5 13 14 3 4 3 7 3 3 2 8 4 3 3 2 3 3 2 8 3 11 10 3 2 2 4 9 21 34 19 6 3 3 2 2 2 1 7 28 22 5 13 12 3 2 9 16 2 3 2 1 3 2 6 28 5 68 19 6 2 2 7 8 2 3 3 13 7 20 36 11 5 68 70 66 14 4 2 2 11 11 4 6 2 4 2 2 3 3 3 2 5 7 5 6 6 5 8 3 2 3 2 2 8 4 5 9 16 46 100 24 5 3 2 2 1 2 1 2 3 2 24 13 5 4 3 6 3 4 2 1 1 40 2 1 8 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 4 3 4 1 2 2 3 2 6 19 8 8 77 19 5 3 1 2 2 2 1 2 2 1 1 1 1 1 1 2 2 2 2 2 5 6 18 10 6 4 5 3 7 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 84 dd 1H J 10 19 | 81 80 d 1H J 85 | 78 77 d 1H J 27 | 77 77 d 1H J 84 | 75 75 ddt 1H J 8 18 84 | 73 73 dd 1H J 27 86 | 62 62 s 1H | 41 41 t 2H J 68 | 38 38 d 2H J 9 | 37 37 m 4H | 26 25 m 4H | 17 16 p 2H J 69 | 14 13 h 2H J 70 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCC(O)CC3)nc21 | ir: 7 3 6 5 7 11 31 5 1 4 2 2 3 3 1 1 2 2 3 12 7 11 2 2 2 3 2 3 2 2 1 4 4 3 4 5 9 11 65 36 40 18 21 22 16 24 22 8 3 10 3 4 4 1 4 3 5 1 2 0 2 1 2 1 1 2 1 2 4 7 4 2 2 2 1 4 2 3 3 2 2 4 7 4 5 23 7 11 33 10 10 30 2 6 4 1 2 2 2 2 1 2 1 7 5 5 3 5 11 4 1 7 6 4 3 2 3 2 2 1 2 2 2 2 5 2 4 4 2 1 2 2 7 5 5 8 4 5 0 7 15 16 13 4 11 100 18 55 25 9 17 55 8 4 7 24 6 2 2 1 1 0 2 33 2 2 1 0 1 1 0 0 0 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 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 3 1 1 1 3 3 2 4 2 3 2 7 4 8 8 7 15 19 5 4 4 3 13 19 58 16 5 4 3 3 2 2 3 2 2 6 4 3 10 6 7 11 80 14 7 4 3 0 1 3 2 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 84 84 s 1H | 76 76 s 1H | 72 71 m 2H | 71 71 ddd 1H J 17 79 84 | 71 70 ddd 1H J 14 35 90 | 61 60 d 1H J 70 | 40 39 dp 1H J 60 70 | 38 37 pd 1H J 46 57 | 38 37 s 3H | 29 28 d 1H J 48 | 20 18 m 4H | 18 17 ddt 2H J 59 86 132 | 16 15 ddt 2H J 57 84 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC(c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2c(Cl)cccc21 | ir: 1 2 6 13 5 7 5 6 13 13 8 3 1 3 28 8 1 3 3 3 18 64 4 3 19 4 5 4 2 8 4 9 15 8 18 55 20 29 22 25 12 4 5 4 4 16 31 30 12 2 9 5 5 6 4 33 29 8 5 2 11 13 3 2 27 4 2 3 12 3 14 6 8 21 3 1 3 3 1 4 13 3 4 20 18 58 6 8 16 14 19 4 4 8 20 16 5 4 3 8 19 3 5 2 4 16 31 5 5 5 0 2 10 15 5 3 6 6 8 4 22 18 25 20 16 10 5 3 5 5 15 24 3 4 12 4 3 3 19 25 24 11 2 5 2 2 2 4 40 20 100 7 4 3 17 6 6 10 2 7 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 2 3 5 9 9 60 49 23 6 3 3 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 3 2 5 6 65 44 28 13 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 84 84 s 1H | 82 82 d 1H J 16 | 81 81 dq 1H J 9 20 | 79 79 dd 1H J 17 81 | 77 77 dd 1H J 20 85 | 77 76 d 1H J 85 | 75 75 d 1H J 18 | 75 75 dd 1H J 17 85 | 75 74 m 1H | 67 67 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)c(Cl)ccc21 | ir: 2 6 1 2 2 3 1 2 2 2 2 2 2 1 4 4 2 6 1 1 8 2 1 2 2 2 2 1 1 2 2 2 27 1 1 2 3 4 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 7 4 12 2 0 2 2 1 1 4 3 2 1 2 2 1 1 4 3 3 2 4 6 2 2 2 6 12 4 3 2 2 1 2 3 6 8 34 21 13 7 5 4 2 8 16 3 11 19 2 3 8 7 3 1 1 7 4 3 2 4 3 2 1 2 2 6 7 7 17 2 1 1 2 1 1 1 2 1 7 4 1 1 1 1 2 1 1 1 1 1 2 2 14 4 1 1 1 1 2 3 20 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 3 6 2 3 2 2 3 2 4 11 7 8 7 10 9 4 4 4 2 8 21 100 18 10 3 2 3 4 2 2 2 3 3 3 4 4 4 2 32 55 11 6 4 2 4 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 s 1H | 73 73 d 1H J 84 | 73 72 d 1H J 84 | 50 49 q 1H J 33 | 29 28 m 1H | 29 28 m 1H | 24 23 m 1H | 22 20 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2=O)cn1 | ir: 6 5 3 5 11 1 3 3 2 2 0 31 26 34 8 7 6 3 1 3 2 6 4 2 2 1 0 6 3 1 1 2 7 11 49 28 6 1 3 8 6 3 1 2 3 0 2 2 1 2 6 21 16 0 46 29 26 8 5 2 3 4 2 5 5 29 9 6 3 10 15 7 3 3 9 4 3 4 3 3 3 2 4 19 56 33 40 11 29 3 6 4 2 1 3 3 4 21 5 2 2 3 4 3 2 26 21 11 6 4 2 1 1 2 14 5 3 2 8 17 21 21 30 21 11 9 10 5 2 2 1 5 4 4 4 8 24 63 5 7 5 3 2 0 1 5 7 38 23 54 18 26 11 2 23 10 2 1 1 2 2 9 2 3 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 4 10 4 2 2 4 4 5 1 3 2 2 2 15 32 27 41 57 100 39 11 5 3 7 15 4 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 86 86 d 1H J 19 | 80 79 m 4H | 77 76 dd 1H J 20 84 | 74 73 m 1H | 33 32 s 2H | 31 30 m 2H | 28 27 m 2H | 25 25 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cncc2nc(-c3ccnc(Nc4ccccc4)c3)nc(N3CCC(F)(F)CC3)c12 | ir: 3 6 3 4 8 8 4 5 3 2 2 4 2 3 2 2 3 5 5 4 4 3 8 4 7 6 8 8 5 5 6 4 18 54 22 6 7 2 5 5 23 32 5 8 3 6 4 2 5 12 11 3 2 2 2 2 2 3 2 8 3 3 2 2 10 7 3 10 15 13 2 3 3 10 4 11 4 5 6 4 5 4 3 4 2 3 3 3 3 5 3 6 2 4 3 6 4 9 6 3 2 2 2 2 6 7 10 4 3 4 3 3 4 7 10 7 3 4 2 4 2 2 1 4 2 7 7 5 3 4 4 8 26 9 9 7 13 6 3 3 3 3 15 16 8 8 23 16 8 44 24 9 27 15 6 4 3 3 2 17 3 3 9 88 11 9 2 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 5 3 2 2 2 3 4 4 20 10 16 57 19 9 3 2 3 2 2 2 2 3 1 1 2 2 2 1 2 2 2 3 3 4 8 100 14 25 30 3 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 93 s 1H | 87 87 d 1H J 16 | 85 84 d 1H J 57 | 83 82 d 1H J 16 | 79 79 dd 1H J 22 57 | 76 75 dd 3H J 14 77 | 73 73 m 2H | 69 68 tt 1H J 12 68 | 40 40 s 2H | 38 37 m 4H | 23 22 tt 4H J 71 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1cc(S(=O)(=O)Nc2cc(C)ccc2OC)cc2ccoc12 | ir: 1 9 12 7 1 9 11 7 6 16 10 6 1 8 14 6 2 7 10 6 4 8 13 8 9 14 13 9 6 11 16 6 8 12 12 4 9 10 16 13 15 27 19 10 11 16 7 4 9 14 11 21 33 29 13 5 12 19 9 2 8 18 12 11 19 54 16 50 42 19 6 8 22 19 5 2 7 18 9 6 7 10 5 6 23 32 21 46 20 11 3 4 12 8 3 3 9 7 3 12 16 12 7 18 20 6 3 6 12 6 1 9 11 13 17 68 91 33 6 10 14 6 3 17 21 6 3 7 12 8 3 7 10 14 8 9 10 6 6 8 9 6 6 11 19 21 5 15 10 4 11 14 9 20 20 10 6 1 4 8 6 2 17 10 5 1 4 9 5 0 5 9 4 0 5 9 4 1 6 8 4 1 5 8 4 1 6 8 3 2 6 7 3 2 6 7 3 2 6 7 2 2 7 6 2 3 7 6 2 3 7 6 2 3 8 5 1 4 8 5 1 4 8 5 1 4 9 5 1 5 8 4 1 5 8 4 1 5 8 4 2 5 7 4 2 6 7 3 2 6 7 3 3 6 7 3 3 6 6 2 3 7 6 2 3 7 6 2 3 7 6 2 4 8 7 2 5 8 6 3 5 8 7 5 8 15 21 51 39 49 22 16 20 14 5 3 6 8 5 2 6 7 4 3 6 8 5 4 7 7 7 9 12 40 100 80 21 10 5 4 8 7 2 3 7 6 2 4 7 5 2 4 7 5 2 4 8 5 1 4 8 5 1 5 8 4 1 5 7 4 2 5 7 4 2 5 7 4 2 5 7 3 2 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7; 1HNMR: 88 88 s 1H | 82 82 t 1H J 21 | 81 80 d 1H J 21 | 78 78 d 1H J 16 | 73 72 m 1H | 70 69 m 2H | 69 68 ddd 1H J 10 23 86 | 68 68 d 1H J 82 | 58 57 dd 1H J 24 161 | 56 56 dd 1H J 24 106 | 39 38 s 3H | 24 23 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cl)cc1N1CCN(CC(O)CNc2nccc(C(=O)NCCN)n2)CC1 | ir: 5 6 5 5 7 4 3 5 5 6 6 5 3 5 6 4 2 4 1 1 3 2 1 2 4 2 1 1 3 3 5 5 3 1 2 2 1 2 3 7 25 5 2 1 3 6 8 1 3 4 3 1 10 43 22 6 8 1 1 5 7 1 2 3 1 1 6 6 5 8 3 8 13 31 20 2 1 1 1 1 3 2 6 7 2 3 3 1 2 1 4 3 6 14 8 2 3 3 4 2 2 4 1 2 1 1 1 1 1 2 4 3 2 2 1 1 0 1 1 1 0 2 5 4 2 6 7 4 3 4 8 3 3 13 14 6 3 14 53 10 1 2 7 4 57 22 21 100 7 7 5 1 8 5 1 1 2 3 8 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 1 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 2 1 1 1 4 3 6 9 4 4 3 5 12 10 4 2 1 2 1 2 3 13 6 4 4 5 2 8 9 20 14 26 30 26 23 0 4 4 2 1 3 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 d 1H J 48 | 79 78 t 1H J 54 | 76 75 d 1H J 49 | 71 70 dd 1H J 22 86 | 69 68 d 1H J 21 | 68 67 d 1H J 87 | 67 67 t 1H J 66 | 44 43 d 1H J 57 | 42 42 tdt 1H J 49 59 68 | 39 38 s 2H | 38 37 dt 1H J 67 163 | 36 35 dt 1H J 66 161 | 35 34 dt 2H J 41 55 | 31 30 m 6H | 29 27 m 5H | 27 26 dd 1H J 48 126 | 18 18 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1oc2cccnc2c(O)c1-c1cccc(OC(F)(F)F)c1 | ir: 0 2 3 2 10 3 3 2 0 1 8 4 14 6 8 7 4 7 10 7 17 39 21 11 11 5 5 3 12 13 14 14 10 5 9 3 1 2 8 26 6 2 1 5 7 3 10 33 4 2 2 4 1 1 1 1 2 4 4 0 1 3 8 3 2 2 2 4 6 2 1 1 1 3 2 4 2 2 1 3 2 3 5 4 9 13 2 1 5 11 9 85 28 11 5 4 4 9 10 12 9 30 100 9 4 2 0 2 3 3 48 8 3 1 0 1 1 1 0 1 2 1 0 1 1 6 1 1 2 9 1 1 1 1 1 5 4 4 5 32 12 26 12 3 7 1 2 2 4 1 1 2 3 1 27 8 6 3 3 7 1 0 17 5 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 0 0 1 1 0 1 1 1 1 2 1 2 1 3 6 7 32 13 9 3 4 2 1 13 53 7 2 1 2 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 dd 1H J 22 42 | 78 78 m 2H | 75 75 td 1H J 7 16 | 74 74 m 2H | 72 72 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNc1cccnc1CN | ir: 1 0 1 1 1 3 2 2 1 3 4 2 2 0 1 3 2 1 1 2 3 5 6 4 3 5 5 4 4 4 3 3 2 2 3 3 2 4 3 3 4 3 1 1 1 2 2 2 3 3 2 1 0 1 1 1 2 1 3 7 4 1 2 2 1 2 1 1 0 1 3 3 4 13 15 8 7 2 2 2 4 1 1 1 1 1 2 0 0 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 1 3 2 1 0 1 1 1 1 2 5 5 2 2 2 2 5 4 4 3 4 32 15 5 8 10 2 7 9 5 8 8 1 1 1 1 0 0 1 0 1 3 3 0 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 2 1 1 4 8 1 1 1 1 0 1 1 1 1 1 6 8 9 8 7 5 5 13 7 9 100 94 9 29 9 4 4 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; 1HNMR: 83 82 dd 1H J 21 41 | 73 73 dd 1H J 40 79 | 71 70 dd 1H J 20 79 | 60 59 t 1H J 46 | 41 40 t 2H J 63 | 35 34 qd 2H J 46 62 | 19 19 t 2H J 62 | 13 13 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnn2cc(CCCO)cnc12 | ir: 5 4 5 3 1 25 2 9 7 3 5 2 12 13 1 4 7 6 14 14 5 2 2 5 13 24 16 3 2 4 9 40 60 21 4 16 10 1 5 5 9 9 5 5 3 0 2 4 3 1 3 4 3 1 2 3 2 2 3 4 8 4 5 8 4 8 14 8 14 12 5 6 6 8 10 8 5 4 3 4 4 5 6 6 9 18 28 38 48 42 46 62 31 12 12 22 38 6 10 11 5 5 4 2 24 34 8 6 5 4 4 3 2 6 7 8 11 8 5 4 6 4 3 3 2 6 4 5 9 39 8 1 1 3 4 5 3 4 3 2 1 2 3 1 9 13 6 2 3 34 79 29 7 2 3 3 8 49 30 21 5 3 2 1 1 3 2 0 2 3 1 0 1 3 1 0 1 3 1 0 2 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 1 0 1 3 2 1 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 2 3 5 4 5 7 7 6 8 6 7 11 8 7 5 7 7 20 21 12 9 10 14 8 22 18 26 29 58 93 100 9 11 3 7 6 8 7 5 5 4 5 3 4 5 8 5 6 7 5 4 3 4 4 3 3 4 3 1 1 2 2 1 1 2 1 1 1 2 2 1 1 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 1 1 1 2 1 1 1 2 1 1; 1HNMR: 86 86 s 1H | 84 84 q 1H J 13 | 83 83 q 1H J 10 | 51 51 t 1H J 59 | 43 43 q 2H J 64 | 36 35 q 2H J 56 | 28 27 tt 2H J 11 65 | 19 18 tt 2H J 56 65 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN1C[C@@H](C=O)[C@H](c2ccsc2)C1 | ir: 7 6 7 9 7 3 2 7 5 7 7 8 7 7 5 5 8 9 9 12 13 23 8 4 5 10 3 3 4 4 6 5 7 2 3 0 1 2 1 3 1 5 36 77 46 12 12 13 5 3 6 11 13 10 13 16 28 22 13 10 6 18 22 22 7 5 16 4 3 9 22 30 21 6 8 18 19 7 4 8 8 21 42 33 18 7 6 3 4 17 5 7 7 10 7 45 38 12 4 14 15 12 29 45 54 16 7 7 10 6 4 6 2 2 1 3 1 1 4 10 6 5 2 3 5 8 27 12 8 5 5 8 11 100 8 12 10 9 22 25 5 8 5 3 4 3 7 10 26 35 4 3 4 9 7 3 2 1 2 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 1 0 0 0 1 1 1 2 2 1 1 6 9 3 1 4 4 4 5 5 4 7 19 17 13 11 18 39 23 17 21 63 99 54 25 7 6 5 3 4 2 1 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 95 ddt 1H J 10 18 75 | 73 73 dd 1H J 17 52 | 71 70 m 1H | 70 69 m 1H | 58 57 ddt 1H J 61 115 170 | 52 52 ddt 1H J 13 23 168 | 51 51 m 1H | 33 32 m 3H | 31 31 ddt 1H J 20 42 82 | 31 30 dddd 1H J 9 18 44 109 | 30 29 m 2H | 28 28 ddd 1H J 18 40 113 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNC(=O)N1CCc2ccc(S(N)(=O)=O)cc2CC1 | ir: 1 6 9 2 2 2 2 1 0 1 7 1 1 3 3 5 1 4 6 5 7 3 2 3 0 1 4 3 0 1 1 0 0 1 1 0 1 2 1 2 14 21 10 11 7 2 1 1 1 1 1 1 1 2 3 4 3 2 2 1 1 0 1 3 16 7 8 1 2 4 1 2 2 2 3 1 2 3 10 9 12 12 7 31 38 31 26 47 52 3 4 5 4 3 3 7 3 3 4 2 3 3 2 3 2 2 2 1 6 7 3 3 3 1 3 2 10 21 22 64 11 6 2 10 3 1 1 1 1 2 3 7 3 2 1 1 1 1 1 0 1 1 5 3 1 3 3 5 16 10 2 9 11 1 2 1 1 1 1 0 0 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 2 1 2 1 1 2 1 1 1 13 7 3 6 10 3 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 2 11 51 5 3 5 8 100 63 6 3 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 dd 1H J 21 96 | 76 76 dt 1H J 9 20 | 71 71 dt 1H J 9 96 | 66 66 s 2H | 59 58 t 1H J 54 | 37 36 t 2H J 68 | 36 36 t 2H J 68 | 30 29 m 6H | 16 15 qt 2H J 54 72 | 9 8 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)c2c(Cl)ccc(C)c2n1 | ir: 5 6 6 6 5 7 11 10 6 6 6 6 5 7 6 6 6 7 6 5 5 7 7 6 5 15 7 7 38 6 6 7 6 5 6 6 6 5 5 6 6 5 5 6 6 5 6 7 6 4 6 12 53 12 100 0 6 9 8 5 7 7 6 5 6 7 41 10 6 8 6 7 10 12 8 6 6 7 5 5 6 6 5 6 7 7 5 9 13 6 5 5 6 6 5 6 6 7 6 8 9 6 6 6 4 20 11 9 7 7 7 10 9 6 4 6 8 7 17 16 7 6 4 6 10 9 8 9 6 7 6 7 8 8 23 25 8 6 6 8 9 9 6 11 19 16 8 7 6 6 6 6 6 5 6 11 16 13 23 13 6 10 10 7 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 7 6 6 7 7 6 7 8 8 5 6 7 7 6 12 13 37 19 17 18 9 11 7 7 6 6 6 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6; 1HNMR: 74 73 d 1H J 79 | 73 72 dq 1H J 9 79 | 70 70 s 1H | 27 27 d 3H J 11 | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)N(C)c2ccc(Cl)cc2)ccc1CNC(=O)c1cccc(Cl)c1 | ir: 1 1 1 1 1 2 11 1 1 1 3 1 1 2 2 1 2 1 3 3 7 9 8 6 3 2 2 0 2 1 1 2 1 1 2 2 5 19 70 60 17 0 4 4 4 2 4 3 3 2 2 2 3 3 11 22 17 4 7 2 1 1 0 0 2 4 4 2 3 3 2 5 4 3 2 1 2 2 0 1 2 3 1 2 3 6 6 7 3 2 1 4 4 5 9 4 7 3 9 2 2 0 0 0 1 1 1 1 7 8 2 1 3 5 1 1 4 2 6 12 4 4 8 7 13 10 8 6 15 9 17 16 3 1 0 1 1 1 1 4 22 17 76 15 15 64 20 44 47 22 11 6 11 2 3 2 1 1 1 0 1 7 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 1 0 1 1 1 1 1 3 3 11 7 22 69 100 23 9 11 12 4 2 7 2 1 1 1 1 1 1 0 0 1 3 3 1 3 6 10 38 23 18 3 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 t 1H J 22 | 78 78 ddd 1H J 12 22 80 | 77 76 d 2H J 78 | 76 76 ddd 1H J 13 22 80 | 76 75 m 2H | 74 74 m 2H | 74 73 dp 1H J 11 90 | 73 73 m 2H | 46 46 dd 2H J 9 59 | 34 34 s 2H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C | ir: 6 9 11 6 2 5 2 3 6 6 4 12 9 5 3 1 1 1 5 5 2 5 2 2 7 3 2 2 1 2 4 2 5 3 2 1 2 3 1 8 8 12 2 2 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 2 1 3 4 2 3 4 4 8 2 1 1 1 1 2 2 2 10 6 8 31 5 1 1 1 3 10 7 3 5 2 1 1 1 1 2 3 2 6 4 7 2 2 4 1 2 2 1 1 1 1 1 3 3 2 2 1 5 12 20 14 15 18 4 4 3 1 7 3 8 5 8 6 5 3 10 10 7 2 2 2 3 7 5 3 2 4 3 3 0 5 100 10 3 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 1 1 0 0 0 1 1 0 1 1 1 1 0 0 1 0 1 0 1 1 0 1 1 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 2 3 2 5 19 5 9 37 15 4 4 2 1 2 2 2 1 1 1 1 1 0 1 1 0 1 1 1 1 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 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; 1HNMR: 73 72 m 5H | 40 39 qdd 1H J 29 57 84 | 36 35 m 3H | 35 34 ddd 1H J 35 59 113 | 31 29 m 3H | 25 25 dd 1H J 56 107 | 15 14 s 7H | 13 13 d 3H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCOc1ccc(O)c(-c2ccccc2O)c1 | ir: 3 11 1 3 3 5 6 4 12 2 4 6 6 2 1 2 1 1 1 1 2 2 1 1 1 0 1 2 1 1 1 1 1 1 2 2 2 3 4 7 5 4 8 33 1 2 1 1 1 0 1 1 1 2 9 7 2 2 1 0 1 1 1 0 1 2 5 9 5 3 2 3 1 2 5 4 3 4 10 8 3 16 3 1 3 4 13 24 4 2 1 2 1 1 2 2 1 9 63 5 6 4 3 1 1 1 0 3 6 4 2 2 2 1 1 1 2 1 3 2 2 1 0 1 2 1 0 1 1 0 0 0 1 0 0 1 7 5 2 5 2 7 21 4 1 1 1 1 5 16 2 1 2 1 0 0 0 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 6 3 5 21 19 2 2 2 1 0 15 100 40 5 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 1H | 73 72 m 2H | 71 71 s 1H | 70 70 s 1H | 69 69 d 1H J 27 | 69 68 m 2H | 68 67 dd 1H J 27 92 | 40 40 t 2H J 63 | 18 17 tt 2H J 63 74 | 15 14 m 2H | 14 12 m 8H | 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)C1CC(=O)N(c2ccc(F)cc2)C1 | ir: 1 7 11 10 2 5 11 7 2 9 11 13 3 7 10 4 1 6 8 3 2 9 13 11 7 10 19 4 2 7 7 2 2 8 7 2 3 8 6 1 3 8 7 8 8 9 7 1 4 10 6 1 6 7 100 34 11 16 13 3 8 10 5 1 7 12 5 0 16 12 5 4 9 12 8 6 7 9 3 2 7 10 6 3 7 8 3 8 9 8 5 4 8 7 3 6 9 10 7 6 8 8 3 5 10 7 2 10 23 7 3 13 37 22 7 11 13 6 2 7 9 5 4 12 16 12 4 8 12 8 2 9 12 6 2 6 7 4 3 7 8 3 4 27 36 8 6 14 30 26 12 22 25 13 4 8 7 2 3 8 5 5 7 8 5 1 4 9 5 0 4 9 4 0 5 9 4 0 5 8 4 1 5 8 3 1 6 8 3 2 6 7 3 2 6 7 3 2 6 7 2 2 7 6 2 3 7 6 2 3 7 6 1 3 8 5 1 4 8 5 1 4 8 5 1 4 9 5 0 5 8 4 1 5 8 4 1 5 8 4 1 5 7 3 2 6 7 3 2 6 7 3 2 6 7 3 3 6 6 2 3 7 6 2 3 7 6 2 4 8 6 3 5 10 8 4 7 9 6 2 6 23 7 5 12 17 25 56 17 9 7 3 6 9 5 2 6 7 4 2 6 7 3 2 6 7 3 2 6 6 3 3 6 6 3 3 6 6 2 3 7 6 2 3 7 5 2 4 7 5 2 4 7 5 2 4 7 5 1 4 8 4 1 5 8 4 1 5 7 4 2 5 7 4 2 5 7 4 2 5 7 3 2 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7; 1HNMR: 73 73 m 2H | 71 70 m 2H | 43 42 dd 1H J 46 118 | 42 41 qd 2H J 41 63 | 40 39 dd 1H J 46 119 | 34 33 tt 1H J 46 59 | 29 28 dd 1H J 58 150 | 26 25 dd 1H J 58 149 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=NO)c1cnc(N)c2ccc(F)cc12 | ir: 25 8 16 11 21 22 22 24 14 11 12 13 14 9 9 6 6 9 10 5 6 5 4 9 7 12 18 15 13 13 20 14 12 6 16 9 7 5 7 8 5 8 5 4 4 6 6 9 21 26 13 10 9 11 7 9 7 4 7 10 8 6 5 8 9 8 8 16 11 12 10 5 5 7 9 6 9 8 13 17 17 6 6 7 4 4 12 6 5 8 17 8 5 5 5 5 9 8 8 5 11 15 13 6 4 4 4 4 7 8 5 4 3 4 4 4 3 5 5 4 3 4 6 9 5 5 5 4 8 7 5 5 6 21 4 5 6 9 24 18 14 8 36 14 7 11 98 20 3 26 25 11 9 6 5 4 9 4 3 4 33 4 4 5 4 0 30 7 3 5 4 3 4 4 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 4 4 3 3 3 3 3 3 4 3 3 4 4 6 6 7 13 14 18 8 5 6 4 4 5 18 10 4 4 4 4 4 5 5 6 15 21 6 5 5 5 4 4 5 4 5 8 90 100 14 3 4 5 4 3 3 4 4 3 3 4 4 3 4 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 83 83 s 1H | 81 81 s 1H | 80 80 dd 1H J 50 89 | 77 77 dd 1H J 25 121 | 77 77 s 2H | 71 71 ddd 1H J 26 90 103 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(CCn1ncn(-c2ccc(Br)cc2F)c1=O)C(=O)OC(C)(C)C | ir: 2 5 9 2 3 3 2 1 2 3 8 5 3 5 7 10 5 2 8 1 2 5 3 5 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 3 2 3 2 0 3 2 2 7 2 3 2 1 1 7 26 96 7 6 2 4 2 3 1 1 1 1 1 6 3 1 2 4 15 23 3 3 2 2 2 0 1 2 1 1 2 2 5 48 7 3 1 1 2 2 1 3 2 4 8 2 2 5 5 3 3 2 2 1 2 1 2 3 3 3 1 4 3 4 8 13 10 7 11 9 9 4 10 7 6 8 4 4 5 20 3 5 4 6 2 3 1 7 16 16 7 2 2 4 9 7 12 100 6 1 1 2 1 0 1 1 1 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 2 3 2 1 1 1 2 3 4 13 16 5 11 28 8 6 2 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 87 86 s 1H | 77 76 dd 1H J 47 80 | 74 73 m 2H | 42 41 t 2H J 64 | 40 39 p 1H J 69 | 37 36 t 2H J 64 | 15 14 s 8H | 13 12 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc(CN2CCOCC2)cc(OCCOc2nccnc2N2CCNCC2)c1 | ir: 2 2 1 1 2 1 4 6 2 1 3 3 3 3 12 84 4 16 6 3 2 3 2 1 2 1 6 1 1 1 2 1 3 1 1 1 3 1 1 1 1 1 4 3 4 3 4 11 3 9 2 8 23 53 67 13 26 20 4 2 22 3 2 5 3 1 2 3 5 12 4 4 23 1 2 3 4 2 6 12 7 2 3 2 7 7 9 10 4 3 13 23 39 5 8 3 6 3 9 5 6 11 18 20 13 5 5 5 3 8 31 7 4 10 13 11 11 14 4 3 21 35 19 11 2 2 3 3 5 9 23 4 5 8 7 2 1 0 1 2 9 3 1 1 1 1 1 3 1 2 4 1 1 3 2 2 5 1 0 1 0 10 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 1 1 0 0 0 1 1 1 1 3 2 2 2 1 1 1 1 2 1 15 2 6 35 17 1 2 1 1 1 1 1 1 1 1 1 0 0 3 6 7 13 43 100 15 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 37 | 80 79 d 1H J 37 | 73 72 t 1H J 82 | 71 71 ddq 1H J 10 20 81 | 69 69 ddd 1H J 13 22 81 | 68 68 tt 1H J 8 21 | 46 45 t 2H J 52 | 45 44 t 2H J 53 | 37 36 m 8H | 35 35 d 2H J 10 | 29 29 m 4H | 25 25 m 4H | 20 19 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCN2C=CC=CC2=N1 | ir: 1 2 2 2 2 4 6 2 3 2 2 2 2 2 4 14 7 9 2 3 3 7 8 17 3 3 3 3 2 4 1 4 4 2 2 3 2 2 9 4 2 2 2 10 12 89 100 13 4 3 3 2 2 2 2 0 7 9 4 2 3 3 5 5 10 10 2 1 11 2 1 1 1 1 2 1 1 1 1 2 2 2 2 2 16 18 32 5 1 3 7 2 2 2 2 1 1 1 1 2 1 3 15 22 4 2 1 2 1 2 2 2 4 7 9 3 2 3 8 21 9 5 4 3 3 4 16 24 9 3 2 2 3 2 2 2 2 22 5 7 2 2 3 2 32 48 13 11 42 12 5 2 2 2 3 7 2 0 1 3 4 36 13 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 3 2 4 4 2 2 3 1 2 4 6 9 4 19 15 52 61 39 13 9 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 dddd 2H J 13 41 49 69 | 75 75 dd 1H J 10 89 | 67 67 td 1H J 10 70 | 39 39 ddd 2H J 9 51 57 | 28 27 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(C#CC2CCC2)ccc2c1cnn2C1CCCCO1 | ir: 1 3 4 3 1 3 5 10 3 3 5 5 2 5 13 11 15 13 16 5 3 5 5 2 2 5 4 4 3 13 4 2 2 6 6 3 6 5 5 3 3 4 3 2 3 5 5 5 3 9 4 2 3 5 7 32 43 18 7 2 4 4 5 9 5 5 4 7 4 6 11 3 4 4 4 5 13 6 3 3 4 8 7 1 3 3 1 2 4 9 3 7 6 4 3 4 10 4 5 21 42 13 2 2 4 3 2 4 8 4 8 20 6 13 5 4 7 5 2 4 6 4 10 3 3 4 2 4 4 4 11 8 12 13 8 28 6 4 3 3 4 2 13 4 7 2 2 3 3 2 2 4 2 53 3 3 3 1 2 3 3 35 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 4 2 0 100 0 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 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 3 2 1 2 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 2 3 3 5 1 6 7 9 3 5 10 6 6 12 10 29 24 19 8 6 2 2 3 2 2 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 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 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 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; 1HNMR: 85 85 s 1H | 77 76 d 1H J 72 | 76 75 d 1H J 73 | 60 59 t 1H J 25 | 39 38 ddd 1H J 32 50 104 | 38 37 ddd 1H J 32 49 104 | 29 28 p 1H J 56 | 24 24 dddd 1H J 25 55 81 144 | 21 19 m 4H | 18 15 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2sccn2c1-c1ccc(C#N)cc1 | ir: 2 1 0 1 2 3 2 2 3 12 4 10 3 1 9 3 1 1 1 6 6 0 0 1 1 0 0 1 2 4 6 2 1 0 1 2 12 17 47 43 10 1 2 3 1 0 2 2 1 0 1 1 2 1 3 3 40 17 30 4 2 1 1 2 10 8 16 6 4 31 4 2 1 2 3 2 2 1 3 2 0 0 1 1 1 1 2 2 1 4 6 3 6 4 2 5 4 9 3 8 2 2 2 1 1 1 1 1 1 2 3 2 0 2 2 1 1 2 7 5 2 13 19 2 2 6 7 10 1 2 2 2 1 15 20 3 1 23 4 1 1 2 1 4 2 4 14 18 10 3 4 2 3 14 3 1 2 1 1 0 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 3 2 5 3 1 1 2 2 3 6 5 3 3 9 4 18 17 21 100 82 50 2 38 39 9 2 3 2 1 1 2 3 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 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 m 2H | 78 77 m 2H | 73 72 d 1H J 60 | 72 71 d 1H J 62 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCC/C=C\C[C@@H]1[C@@H](CC2OCCO2)[C@H](OC2CCCCO2)C[C@@H]1O | ir: 5 6 4 11 9 9 14 5 18 9 16 43 13 8 5 9 10 8 11 18 34 35 30 16 11 4 2 6 5 3 2 3 2 2 1 2 3 4 8 3 4 3 2 3 4 3 2 5 7 3 2 4 3 1 2 9 3 0 3 5 4 3 2 10 4 1 3 3 4 2 13 7 8 3 6 14 18 18 35 14 14 10 4 2 3 8 6 21 15 37 16 6 3 3 3 2 3 3 3 4 10 4 4 3 2 3 3 2 4 5 6 7 14 5 11 6 5 8 9 6 6 6 12 9 5 4 4 2 0 3 3 3 3 4 6 1 3 2 3 2 6 10 22 94 15 6 4 2 2 1 1 1 0 1 1 1 1 4 1 0 0 1 1 0 1 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 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 2 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 0 1 1 1 1 1 1 1 1 1 2 1 1 2 3 4 6 5 3 4 4 6 7 6 4 6 23 6 6 7 2 2 1 2 5 8 35 6 91 100 14 7 4 1 2 2 0 1 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 1 1 0 0 1 1 0 0 1 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: 55 53 m 2H | 50 49 t 1H J 47 | 48 47 t 1H J 35 | 41 40 dddd 2H J 30 50 99 117 | 40 39 m 2H | 39 38 m 1H | 38 37 m 2H | 35 35 ddd 1H J 35 60 112 | 34 34 d 1H J 47 | 24 23 t 2H J 90 | 23 22 m 1H | 22 15 m 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(CN2CCC(N(C3CC3)S(=O)(=O)c3ccccc3)CC2)cc1 | ir: 3 3 1 2 1 4 11 5 0 3 4 11 9 9 3 3 5 2 3 14 3 1 0 7 2 1 1 2 2 3 2 9 5 1 2 7 5 4 9 7 21 15 5 1 1 3 1 2 4 3 2 2 2 2 5 27 14 2 3 2 2 0 9 9 3 2 8 5 8 20 3 1 1 2 1 7 5 6 2 3 7 16 12 10 46 100 15 19 3 1 5 8 3 3 18 10 1 9 8 18 5 6 4 2 2 3 3 3 1 2 3 3 0 2 2 2 0 1 3 3 7 3 2 2 1 4 3 2 4 8 4 4 3 2 9 13 8 3 1 1 2 1 23 3 1 3 2 1 6 6 7 9 2 2 1 1 1 1 1 1 1 5 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 1 1 1 1 1 1 2 2 1 2 2 2 3 8 4 4 8 9 12 49 10 6 5 5 3 2 2 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 80 79 tt 1H J 15 75 | 78 77 dq 2H J 16 90 | 77 76 m 2H | 72 71 m 4H | 36 35 m 3H | 32 31 p 1H J 71 | 29 28 m 1H | 28 27 ddd 2H J 52 79 119 | 25 24 ddd 2H J 53 80 119 | 20 19 dddd 2H J 51 68 79 108 | 18 17 dddd 2H J 53 68 81 110 | 13 12 d 6H J 66 | 10 9 dt 2H J 72 82 | 7 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(c2ccc(Cl)c(Cl)c2)=CCN1c1ccc(Cl)c(OCCN2CCCCC2)c1 | ir: 15 3 3 2 14 4 2 4 5 2 1 3 4 4 2 4 4 6 6 6 5 7 2 3 3 2 1 4 3 1 3 2 2 1 4 2 4 1 3 3 4 24 20 13 3 3 3 4 3 10 6 17 51 100 32 9 8 3 9 6 5 0 4 7 8 9 23 41 22 29 13 9 10 8 5 4 3 3 5 12 23 8 3 4 6 8 12 10 5 2 5 7 2 8 8 3 9 16 7 5 25 7 13 4 2 3 3 6 1 4 6 2 3 5 4 7 2 4 4 4 3 5 4 2 2 6 4 7 3 5 5 2 3 6 4 2 2 10 5 3 19 3 3 3 4 15 64 9 17 18 9 4 8 7 7 7 16 5 2 1 2 3 9 14 3 4 2 0 2 3 2 0 1 3 2 1 2 3 2 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 2 1 2 2 2 2 6 4 4 2 3 3 2 3 2 9 8 18 15 40 61 15 5 7 4 2 4 4 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 1 1 2 2 1; 1HNMR: 76 76 d 1H J 19 | 76 75 m 2H | 74 73 d 1H J 87 | 73 72 dd 1H J 22 88 | 69 69 d 1H J 21 | 65 65 t 1H J 27 | 44 44 d 2H J 26 | 42 42 t 2H J 59 | 30 30 t 2H J 59 | 25 24 m 4H | 16 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc(Br)n1)C1CC1 | ir: 2 2 2 2 2 6 2 1 1 2 2 2 2 1 3 2 3 2 2 2 2 2 1 2 2 2 3 2 2 6 8 5 18 22 9 4 4 4 11 12 8 7 3 8 15 31 100 46 12 17 12 3 4 8 2 0 3 4 4 2 2 2 1 2 3 3 3 1 1 1 1 0 1 1 1 0 1 3 6 8 4 11 3 2 5 3 7 2 3 4 5 2 1 1 1 1 2 3 9 1 2 1 2 2 2 1 1 4 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 2 1 4 4 2 1 2 2 4 11 4 3 3 3 2 4 5 18 7 3 3 5 5 9 46 19 30 3 6 18 20 11 9 60 10 4 3 6 3 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 2 3 7 3 2 3 7 5 5 42 6 8 7 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 3 5 6 64 62 4 4 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 94 s 1H | 78 78 dd 1H J 12 78 | 77 76 t 1H J 77 | 73 73 dd 1H J 11 77 | 24 24 p 1H J 55 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCNC(=O)c1ccc(N2CCNCC2)nn1 | ir: 0 2 3 2 3 2 2 2 2 1 3 3 4 17 7 7 4 4 4 3 2 2 2 3 18 21 2 14 2 1 1 8 6 26 3 1 3 3 5 8 21 11 14 8 5 7 4 1 2 4 4 3 19 64 43 29 10 5 6 6 21 3 2 3 2 5 4 2 30 5 2 4 4 4 2 2 1 1 2 1 2 3 2 1 2 4 6 3 2 2 1 10 6 4 1 3 0 2 3 3 3 9 2 3 3 3 9 5 8 35 24 13 9 14 0 11 7 13 8 4 18 10 8 8 5 3 6 9 19 13 3 27 3 13 23 4 4 1 1 2 4 6 14 73 73 9 13 8 3 4 5 11 19 16 8 1 1 2 2 23 13 1 2 2 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 0 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 1 0 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 1 1 1 4 4 2 2 1 2 2 2 2 3 3 9 9 7 7 20 9 4 2 1 1 1 2 1 1 1 1 1 2 3 8 8 8 100 91 33 10 12 16 27 13 1 2 2 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 80 80 d 1H J 75 | 76 75 t 1H J 57 | 72 72 d 1H J 75 | 36 36 m 4H | 33 32 q 2H J 59 | 29 29 m 4H | 20 19 p 1H J 33 | 17 16 dp 1H J 66 132 | 15 15 m 2H | 10 9 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(N)cc(CC#N)cc1Cl | ir: 8 16 5 5 3 3 0 1 3 1 0 2 2 2 1 2 2 8 16 7 8 1 1 1 2 1 2 4 2 1 1 2 2 0 1 2 1 0 1 2 2 0 1 2 2 1 1 2 1 0 1 2 1 1 2 5 4 8 2 1 1 1 1 2 1 3 8 20 9 1 2 2 0 0 2 1 1 1 3 13 2 1 1 1 0 0 1 1 10 9 1 1 0 1 2 3 21 1 1 1 0 1 1 1 0 1 2 1 1 1 2 3 3 1 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 2 0 1 1 1 1 1 3 3 1 1 1 1 2 19 4 1 2 10 12 1 1 12 8 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 5 1 1 1 0 1 2 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 4 2 5 7 11 9 0 1 2 1 2 1 1 1 0 1 1 1 0 1 1 1 10 29 2 0 0 1 1 1 1 1 1 2 65 100 5 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 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 69 69 dt 1H J 9 20 | 65 65 dt 1H J 9 20 | 45 45 s 2H | 38 37 t 2H J 9 | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1NC(=O)c1ccc2ncccc2c1 | ir: 1 2 4 3 3 4 2 2 2 2 3 5 4 3 5 4 4 4 7 4 2 3 4 3 7 7 13 8 1 2 4 4 5 2 4 6 9 6 7 14 44 100 18 12 10 8 9 14 22 0 3 5 17 13 38 32 48 12 6 0 4 10 5 2 3 3 6 7 11 5 6 2 4 2 1 2 2 3 3 2 2 2 1 2 2 2 6 3 3 4 3 3 6 3 2 2 6 10 12 3 2 2 4 4 3 4 9 8 3 3 2 3 3 4 3 3 3 1 1 2 2 6 9 3 4 4 2 4 3 2 2 2 3 2 2 2 4 34 16 32 8 3 3 85 22 20 19 46 13 17 23 27 27 24 3 22 33 18 10 3 2 1 2 6 9 2 2 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 2 2 1 2 3 1 8 9 34 64 75 11 9 2 4 2 2 2 3 2 2 2 2 3 1 2 4 3 2 7 6 15 18 35 69 11 4 5 2 1 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; 1HNMR: 99 99 s 1H | 90 89 dd 1H J 17 42 | 88 88 s 1H | 87 87 dd 1H J 14 22 | 83 82 m 2H | 81 81 d 1H J 84 | 81 81 dd 1H J 15 84 | 80 80 dd 1H J 21 83 | 79 78 d 1H J 21 | 79 78 d 1H J 83 | 76 76 m 2H | 73 73 dq 1H J 10 82 | 23 22 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C2COCCN2c2nc(Cl)ncc2N1C1CCOCC1 | ir: 1 2 7 15 5 4 4 3 4 3 5 3 6 12 5 3 3 9 13 7 10 8 11 7 4 3 3 2 2 5 4 11 31 17 7 24 22 69 78 30 46 16 6 5 7 2 5 5 4 1 4 2 2 1 3 5 8 1 3 4 2 4 5 16 13 30 3 3 4 3 5 3 6 54 13 18 14 3 4 3 2 2 4 3 9 14 4 2 2 3 7 4 7 3 3 4 4 10 7 7 3 3 4 4 7 6 7 7 6 7 11 9 13 57 16 11 10 18 9 7 7 8 9 11 33 13 10 6 11 14 36 28 4 8 7 23 23 13 16 20 13 10 27 99 0 15 8 11 100 9 5 4 47 5 4 2 2 3 2 4 4 23 12 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 2 2 2 2 4 3 6 6 12 3 3 4 4 5 6 11 22 17 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 s 1H | 48 48 t 1H J 47 | 47 46 p 1H J 64 | 43 42 m 2H | 41 40 ddd 1H J 41 66 143 | 40 40 dd 1H J 48 104 | 39 38 m 2H | 38 37 ddd 2H J 35 62 110 | 36 35 ddd 2H J 37 63 110 | 22 21 dtd 2H J 35 62 127 | 20 19 dtd 2H J 36 63 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CC(=O)Cc2c(OC)cc(OC)c(CC=C(C)C)c2OCC(=O)O)cc1 | ir: 4 3 3 5 5 2 4 7 4 17 14 33 25 25 11 25 21 26 31 39 45 22 26 9 13 4 6 3 2 2 2 2 2 2 4 3 5 5 2 1 1 3 3 4 2 4 4 9 7 7 8 5 5 4 7 45 26 18 4 3 5 3 6 7 6 8 13 13 9 4 3 3 6 6 6 13 18 22 17 34 18 30 17 13 8 7 10 15 3 6 2 2 2 4 4 7 10 6 9 7 4 3 2 2 0 1 1 2 1 1 1 1 0 2 3 4 2 5 4 6 3 8 7 3 3 6 9 4 18 2 1 3 2 4 2 5 3 2 2 2 4 15 19 53 9 6 2 9 21 20 9 4 17 6 3 1 2 4 3 3 5 51 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 1 1 0 1 1 2 2 3 7 6 3 3 3 2 2 3 17 23 11 27 100 16 4 2 1 2 2 3 2 9 51 5 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 dt 2H J 9 83 | 69 68 m 2H | 62 62 s 1H | 53 52 dddd 1H J 16 32 70 87 | 46 46 s 2H | 39 39 s 6H | 38 38 s 2H | 37 37 s 2H | 37 37 t 2H J 9 | 34 33 ddq 2H J 11 20 71 | 17 17 dq 7H J 10 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)S(=O)(=O)c1ccc(C(=O)NOC2CCCCO2)c(Nc2ccc(I)cc2Cl)c1 | ir: 0 5 3 5 8 5 4 9 7 4 3 2 1 10 24 4 1 3 5 6 11 10 4 1 1 1 4 2 3 9 10 6 13 11 9 15 13 12 39 2 3 4 6 8 24 3 2 1 5 2 1 1 2 3 4 8 13 4 7 1 2 10 5 2 3 3 4 8 10 8 6 27 2 6 9 0 2 2 4 1 18 5 2 1 18 7 3 2 58 8 41 11 3 2 3 3 1 11 3 1 1 2 2 8 3 1 1 1 2 3 1 6 8 3 2 4 4 1 3 5 4 3 2 2 7 2 0 1 2 6 1 14 24 2 0 1 2 1 1 2 2 9 9 15 27 6 2 15 11 17 3 10 3 3 4 7 5 20 1 1 2 45 2 18 3 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 2 3 1 0 1 1 2 4 4 9 19 26 11 6 3 1 2 2 1 1 1 1 1 1 1 2 1 2 2 3 1 2 4 3 4 27 100 8 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 s 1H | 81 80 d 1H J 97 | 78 78 d 1H J 21 | 76 75 m 3H | 71 70 d 1H J 76 | 50 49 t 1H J 32 | 38 38 ddd 1H J 38 59 111 | 37 36 ddd 1H J 37 60 111 | 28 28 s 5H | 20 19 dddd 1H J 33 65 87 148 | 18 15 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc2[nH]ncc2c1)C(c1cccs1)N1CCCCC1 | ir: 2 3 12 2 3 1 1 1 2 3 5 98 100 5 6 7 4 1 3 5 0 1 1 1 0 1 2 4 6 7 23 38 8 14 39 23 13 7 12 48 87 94 17 9 10 10 15 5 2 13 11 23 7 17 23 41 12 3 6 6 1 2 4 2 1 1 3 17 10 4 3 2 6 3 2 1 1 7 8 6 1 9 3 2 3 9 21 9 4 4 2 6 5 4 4 3 5 1 4 11 7 6 73 2 6 5 1 2 2 4 7 13 19 7 6 11 5 4 3 4 4 8 8 8 7 4 2 3 2 6 15 25 16 13 2 2 0 1 1 1 2 2 4 3 18 27 29 18 2 2 54 11 9 22 30 9 2 56 4 1 1 1 1 0 2 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 3 2 2 2 1 1 1 1 1 6 11 6 19 18 22 36 34 19 6 8 3 2 1 1 0 1 1 2 1 1 1 1 3 4 4 6 32 45 46 31 11 5 7 2 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 17 | 79 78 dt 1H J 13 26 | 76 75 m 2H | 74 74 dd 1H J 17 54 | 72 72 m 1H | 71 71 dd 1H J 54 67 | 47 47 d 1H J 7 | 30 29 ddd 2H J 37 60 122 | 28 27 ddd 2H J 36 61 122 | 17 16 m 1H | 17 16 m 3H | 16 15 m 1H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnc2c(F)ccc(F)c2c1Nc1ccccc1C#N | ir: 8 6 2 5 12 4 5 7 6 6 8 27 6 3 2 3 7 3 2 5 5 13 3 11 12 6 3 5 39 19 6 23 12 5 6 17 14 8 12 8 10 22 14 38 35 58 6 11 7 9 9 5 3 4 15 29 13 0 4 5 8 1 14 6 3 2 4 5 2 1 5 11 3 2 4 4 3 10 6 6 2 2 4 5 2 1 4 3 2 2 5 5 2 32 15 8 6 2 5 7 20 3 3 14 10 4 6 14 2 3 4 5 5 8 7 4 5 5 6 10 1 3 5 3 1 19 29 5 8 9 8 6 50 11 39 7 5 10 7 2 3 4 5 4 3 24 31 37 28 16 6 2 7 31 14 15 5 8 8 4 3 8 43 38 13 4 3 2 3 3 2 2 2 3 2 1 2 3 2 1 2 3 10 2 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 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 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 2 4 11 17 4 9 51 44 6 8 5 4 3 3 4 2 3 3 4 4 2 8 5 5 6 6 13 28 31 32 27 73 100 25 12 6 4 4 3 2 2 4 3 2 3 3 3 2 3 4 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 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; 1HNMR: 89 89 s 1H | 87 87 s 1H | 77 77 m 1H | 75 74 m 1H | 74 73 td 1H J 48 100 | 73 72 m 3H | 43 43 q 2H J 64 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C#N)Oc1ccc(C(=O)C2CC2)cc1 | ir: 1 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 1 1 1 2 4 4 2 2 5 1 2 3 2 3 2 2 3 2 2 1 5 13 17 13 6 5 3 1 2 2 4 4 4 6 8 12 4 3 4 14 14 4 3 4 2 6 1 1 1 1 1 3 13 3 4 2 3 6 4 2 2 3 5 8 3 2 2 3 3 3 7 4 8 4 5 5 2 2 2 2 1 1 3 2 0 1 1 1 1 1 2 1 2 2 2 5 12 11 2 2 2 2 2 2 2 2 3 3 6 9 4 1 3 1 3 1 1 2 2 2 3 5 11 100 14 6 5 4 2 6 13 6 8 10 17 13 5 5 1 2 2 1 1 1 2 2 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 2 2 1 1 1 2 1 1 2 2 3 4 5 14 9 24 61 23 5 4 5 4 3 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 m 2H | 70 70 m 2H | 51 51 q 1H J 51 | 26 25 p 1H J 60 | 17 17 d 3H J 51 | 11 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2nc3ncc(C(F)(F)F)cc3nc2NN)CC1 | ir: 2 1 2 1 1 1 2 4 1 3 3 3 5 1 2 1 1 2 4 6 13 13 54 68 91 71 65 12 5 1 9 3 4 2 5 4 4 45 7 13 3 2 2 2 2 0 2 7 5 1 2 4 6 5 9 25 30 62 14 27 31 4 2 10 5 5 2 7 4 8 2 0 2 2 5 1 2 3 5 21 31 16 11 13 11 3 3 2 5 3 22 5 3 7 8 7 5 6 16 22 5 5 8 3 21 21 2 1 3 4 16 6 6 9 2 2 1 12 4 2 1 6 21 12 4 2 9 82 4 5 37 16 66 26 12 3 15 21 8 3 4 10 53 27 4 1 2 4 32 0 2 1 1 1 1 10 15 1 22 1 1 1 1 3 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 0 1 1 12 3 2 3 2 3 1 1 1 1 1 1 0 0 1 1 1 3 100 4 4 1 2 4 9 3 61 13 21 74 13 4 3 2 1 4 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 0 1; 1HNMR: 85 84 p 1H J 13 | 84 83 t 1H J 45 | 79 79 dq 1H J 9 18 | 56 55 d 2H J 45 | 37 37 m 4H | 29 29 s 2H | 27 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1COCCN1 | ir: 2 1 3 1 1 2 4 3 4 4 2 1 0 1 1 0 0 1 2 2 4 2 2 1 0 2 3 3 2 1 1 1 1 2 2 1 1 2 3 3 4 8 8 4 14 10 3 6 7 9 10 7 14 6 41 37 71 80 59 60 32 15 8 5 4 3 2 2 13 12 10 7 26 5 14 18 13 23 1 5 2 1 0 1 1 1 1 1 1 2 2 1 4 5 3 4 9 2 0 1 3 3 3 5 19 85 41 95 47 23 63 4 9 5 9 7 19 8 13 16 34 7 5 11 19 14 12 20 13 13 16 9 16 9 6 3 2 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 1 2 2 1 1 2 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 2 2 4 1 3 5 7 5 7 2 1 2 4 6 13 18 6 3 2 1 1 1 1 1 1 1 1 1 1 2 2 3 2 4 5 8 24 100 35 97 32 2 1 2 2 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 37 35 m 3H | 34 33 dd 1H J 37 114 | 30 28 m 2H | 28 28 m 1H | 21 21 m 1H | 16 14 dqd 1H J 48 71 130 | 13 12 dqd 1H J 48 71 130 | 9 9 td 3H J 15 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1 | ir: 1 2 2 4 2 3 5 4 5 21 39 43 24 14 14 1 2 2 3 2 1 2 2 1 1 2 2 1 1 2 2 8 21 19 15 0 3 3 2 1 1 2 1 1 2 2 2 8 5 8 2 0 1 2 1 0 4 4 1 2 3 2 1 1 2 3 3 13 18 8 5 2 2 2 1 1 1 2 3 4 8 6 1 2 4 18 14 5 11 100 3 2 2 2 0 1 2 2 0 2 14 3 1 1 2 1 1 2 10 8 2 2 2 1 0 1 2 1 0 1 3 1 0 8 35 25 8 3 2 1 1 2 2 1 1 2 2 1 6 10 11 13 8 7 6 2 1 1 1 1 1 1 1 2 1 3 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 2 17 22 36 10 2 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2; 1HNMR: 91 90 t 1H J 22 | 86 85 ddd 1H J 12 22 75 | 82 81 ddd 1H J 13 22 79 | 78 77 t 1H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cccc(F)c2)c1 | ir: 7 5 9 9 4 8 8 6 9 6 12 9 15 7 6 5 8 7 10 11 8 5 6 5 4 5 4 3 7 4 5 6 8 3 7 7 5 4 7 7 32 100 26 10 10 7 8 35 24 11 5 3 4 7 12 22 30 31 6 5 12 5 5 0 5 4 8 6 3 8 3 2 3 6 4 3 5 9 4 5 5 6 6 4 18 16 17 18 12 6 15 14 10 10 26 8 13 31 11 18 28 12 4 16 21 7 4 2 3 3 4 3 5 5 8 9 5 5 8 5 6 6 9 6 11 10 7 9 4 3 1 2 2 2 3 3 4 8 72 14 11 9 6 7 4 12 34 31 8 20 22 31 20 11 36 3 39 4 2 13 28 3 12 39 10 2 2 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 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 3 3 3 2 2 2 3 3 4 10 14 51 65 45 16 5 4 4 5 7 18 4 4 4 3 3 2 2 2 2 3 3 2 3 5 22 25 15 7 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 100 99 s 1H | 87 87 d 1H J 18 | 84 84 d 1H J 16 | 77 76 m 2H | 75 74 m 2H | 73 73 m 2H | 72 72 ddd 1H J 15 29 121 | 71 70 m 1H | 46 45 m 1H | 38 37 m 1H | 37 36 ddd 1H J 60 78 138 | 36 35 m 2H | 31 30 d 1H J 51 | 22 21 dddd 1H J 25 60 77 127 | 19 18 dddd 1H J 45 60 79 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CC2Cc3cc(N4CCC5(CC4)OCCO5)ccc3C2=NN1 | ir: 2 8 8 5 3 8 13 17 4 5 4 15 11 32 7 5 4 5 6 16 10 4 6 5 4 13 6 4 4 100 51 20 8 4 5 6 48 6 4 3 4 3 4 3 4 4 3 6 7 26 4 5 5 2 10 12 22 11 10 5 4 10 9 10 8 12 16 7 12 19 7 16 5 8 10 4 3 3 4 4 3 3 4 4 9 7 5 12 15 9 7 11 26 26 11 18 11 13 6 8 10 4 9 9 6 9 30 16 7 10 14 7 3 10 6 7 7 11 15 17 10 10 18 20 14 16 13 12 12 6 4 5 4 5 7 28 12 8 13 6 4 4 4 3 4 4 3 4 5 7 6 17 6 4 10 7 6 10 65 0 2 8 5 80 6 1 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 3 3 3 3 4 3 3 4 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 4 4 3 4 5 4 4 4 7 8 9 9 10 7 6 11 6 7 16 47 15 17 35 23 9 5 3 3 4 4 3 4 5 3 3 4 4 3 3 4 4 2 2 6 7 7 26 48 15 6 6 4 3 4 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 94 93 s 1H | 75 75 d 1H J 77 | 70 70 dt 1H J 9 19 | 67 67 dd 1H J 22 77 | 39 39 s 3H | 37 37 p 1H J 58 | 37 36 m 4H | 30 29 ddd 1H J 8 54 135 | 28 27 dd 1H J 60 152 | 27 26 ddd 1H J 8 54 135 | 26 25 dd 1H J 60 152 | 20 19 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(I)ccnc1F | ir: 0 0 0 0 0 1 2 1 0 1 1 7 1 1 15 29 2 1 1 1 2 3 4 2 3 1 1 1 0 0 0 0 1 1 1 1 1 5 9 2 1 1 3 2 4 19 1 1 0 0 0 1 1 0 1 1 2 0 0 1 1 1 2 7 1 1 1 1 0 1 1 1 14 22 12 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 1 15 5 6 2 0 1 1 4 9 7 0 2 1 0 0 1 0 0 0 1 0 0 1 1 0 1 3 2 10 99 20 1 2 1 1 0 1 1 1 0 1 0 1 0 1 1 1 1 1 1 0 0 1 1 3 4 4 35 30 6 2 1 1 1 7 100 3 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 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 2 2 6 0 4 55 12 2 3 4 1 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 t 1H J 50 | 76 76 d 1H J 50 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2ccc(-c3cncc4ccc(NS(=O)(=O)N5CCC5)cc34)cc2)cn1 | ir: 18 4 2 58 1 26 28 11 8 7 3 4 15 17 10 4 22 20 22 13 67 26 10 7 4 3 5 4 19 7 4 5 10 17 15 25 20 9 13 10 18 12 7 13 18 11 22 12 7 18 40 33 74 21 55 14 33 11 18 35 8 3 9 19 6 9 14 9 13 43 71 19 7 7 7 7 13 13 28 64 12 7 5 6 3 3 40 30 28 75 100 36 15 21 16 9 18 17 77 19 12 8 9 12 18 11 40 19 19 24 5 7 42 6 5 10 8 26 14 6 25 14 6 8 9 5 5 7 3 15 15 20 24 12 7 6 6 27 47 17 17 25 25 47 3 12 18 18 18 5 10 2 2 5 9 5 11 14 26 21 6 1 2 1 2 3 2 12 40 4 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 2 1 1 1 1 1 1 2 10 4 4 2 4 5 6 9 12 38 78 66 25 13 34 9 5 6 4 3 2 2 2 1 1 2 1 2 2 2 2 5 6 5 12 42 33 32 54 58 34 22 7 9 11 4 4 4 1 3 1 2 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 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 1 1 0 0 0 1 1 0 0 1 1 0; 1HNMR: 90 89 t 1H J 18 | 89 88 d 1H J 16 | 88 88 s 1H | 79 79 s 1H | 78 78 m 1H | 78 78 s 1H | 77 76 m 3H | 76 76 m 2H | 75 74 dd 1H J 22 86 | 39 39 s 3H | 34 33 td 4H J 23 67 | 21 20 p 2H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3C)n2)cc1 | ir: 5 5 4 5 2 5 5 4 10 6 4 3 3 3 3 3 2 3 6 5 8 5 4 1 5 2 2 2 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 4 3 3 6 5 6 3 12 10 33 27 20 7 4 3 7 5 3 6 2 4 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 0 1 2 2 4 2 2 1 1 3 5 16 18 2 0 1 1 2 1 3 1 1 0 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 0 1 1 2 3 3 3 3 7 5 7 7 27 21 20 84 24 47 37 39 9 7 5 1 3 5 6 1 3 1 1 3 3 2 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 2 1 1 1 2 2 5 8 8 6 3 2 2 3 2 1 1 1 1 1 1 1 1 1 3 13 4 3 3 4 1 1 25 47 17 5 3 3 100 2 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 83 82 s 1H | 76 75 d 1H J 21 | 74 73 m 4H | 73 72 m 2H | 68 67 m 3H | 56 55 dd 1H J 27 163 | 55 54 dd 1H J 27 109 | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1cc(Oc2c(Br)cc(C(=O)O)cc2Br)ccc1O | ir: 3 2 1 1 1 1 1 1 0 1 2 3 2 7 2 6 1 3 4 3 5 28 47 10 3 2 1 3 2 2 1 1 2 0 0 1 1 1 2 1 2 1 1 1 1 0 0 1 1 0 1 1 2 14 3 4 1 0 1 1 1 1 1 1 1 1 7 6 3 2 1 2 1 1 2 1 10 25 19 16 16 20 6 3 1 1 2 3 3 2 2 8 8 3 1 0 0 1 1 0 1 1 3 3 9 1 2 0 2 2 1 0 0 1 1 2 5 4 1 2 1 1 1 1 1 3 1 1 1 1 1 0 0 1 0 2 0 1 1 1 1 1 1 2 10 7 6 2 1 1 6 4 1 1 2 3 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 0 0 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 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 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 2 3 5 3 5 24 2 1 1 1 1 3 7 19 100 39 2 3 2 1 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 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: 82 82 s 2H | 69 68 m 3H | 53 52 s 1H | 32 31 pd 1H J 9 69 | 12 11 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2ccccc2c[n+]1[O-] | ir: 1 1 0 1 2 4 2 1 8 21 2 1 1 1 0 1 1 2 2 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 0 1 2 1 0 9 41 9 3 26 6 2 1 1 1 1 1 1 1 1 2 1 4 4 0 1 1 1 3 2 4 5 9 9 2 1 1 3 3 4 1 1 1 2 4 1 1 1 1 1 1 5 2 1 1 0 1 1 2 6 8 2 2 1 2 6 14 11 2 2 2 3 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 3 5 4 1 3 3 19 3 2 2 3 2 1 1 2 1 1 1 1 1 5 1 1 3 35 13 3 2 11 11 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 3 2 2 4 6 24 10 100 12 3 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 49 49 dd 1H J 7 14 | 40 40 m 1H | 32 32 dt 1H J 14 54 | 31 31 dt 1H J 15 59 | 24 24 m 1H | 24 24 s 3H | 23 22 ddd 1H J 15 50 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccnc1-c1ccc(C2=NC3(CCCC3)NC2=O)cc1 | ir: 4 3 2 1 1 1 0 1 2 4 7 8 2 1 0 3 3 4 3 1 1 2 2 14 7 6 9 1 1 2 0 1 1 1 1 1 2 1 1 1 1 2 2 4 9 3 3 4 12 3 1 7 1 1 3 12 39 20 10 1 15 5 2 4 9 4 28 2 2 6 10 3 17 1 12 29 6 2 2 1 2 1 1 4 34 12 3 2 3 8 2 0 5 17 14 11 15 10 48 31 10 7 3 6 5 7 14 58 16 4 2 4 5 6 12 11 19 43 3 56 29 6 3 8 19 12 24 7 8 7 86 13 5 10 11 28 28 5 3 2 0 2 1 1 12 3 2 1 5 4 2 2 4 3 8 7 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 2 2 1 1 5 3 1 2 2 2 1 2 7 17 3 11 85 15 10 25 6 9 4 2 4 10 17 12 100 19 9 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 m 2H | 79 78 m 2H | 73 72 d 1H J 39 | 72 71 m 1H | 65 65 s 1H | 39 38 d 3H J 7 | 21 20 m 2H | 21 19 m 2H | 19 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1oc(=O)nc1/C(=N\OCn1ccc([N+](=O)[O-])n1)c1ccccc1 | ir: 3 5 2 6 2 3 5 5 2 3 11 5 21 5 5 2 2 7 5 5 3 2 3 4 3 2 1 2 7 5 15 10 16 11 9 4 3 3 6 12 51 4 16 3 2 1 1 2 3 8 7 80 21 3 3 3 2 2 5 7 7 0 2 4 1 2 7 8 13 27 8 1 2 2 0 2 3 1 5 9 1 3 1 2 7 4 3 3 3 7 4 4 14 3 6 27 13 7 1 2 1 2 0 1 7 17 3 3 2 3 5 44 2 4 2 3 3 24 9 10 3 3 6 4 3 6 8 4 14 16 11 2 3 3 23 8 1 1 1 3 2 7 31 51 16 41 12 24 24 23 3 0 5 4 13 13 1 1 0 1 4 1 0 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 1 0 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 3 2 1 1 1 2 2 2 2 6 11 18 30 81 100 48 19 24 3 10 9 5 3 3 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dt 1H J 9 37 | 75 75 m 2H | 75 74 m 1H | 74 74 d 1H J 37 | 58 58 d 2H J 7 | 33 32 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCc1[nH]c2ccc(F)cc2c1C | ir: 5 5 10 6 11 12 6 5 8 7 7 27 25 12 6 5 3 5 5 4 4 4 3 4 4 15 27 13 15 25 6 3 3 5 8 9 4 3 3 4 4 9 15 10 5 3 4 5 3 4 3 3 6 45 30 10 5 5 5 4 8 16 8 8 10 21 34 12 9 8 6 3 4 6 6 14 5 6 4 3 3 3 3 3 3 3 5 4 4 4 5 5 6 4 3 4 6 7 12 6 5 10 13 6 12 19 8 19 17 15 6 6 11 16 18 6 7 7 11 13 14 8 10 13 6 6 8 4 3 5 6 8 6 11 15 7 6 6 5 5 5 7 15 39 38 9 8 14 4 4 4 1 7 17 13 84 10 0 2 6 4 1 4 6 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 2 2 3 3 2 2 3 3 2 2 3 3 2 3 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 4 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 4 3 3 3 4 4 3 6 7 9 4 6 6 5 3 6 7 10 28 35 22 11 100 86 8 5 4 4 5 4 3 3 3 3 4 4 3 3 3 4 4 5 5 5 5 5 13 28 34 68 24 7 4 5 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3; 1HNMR: 86 85 s 1H | 72 71 m 3H | 37 36 s 3H | 30 30 t 2H J 72 | 28 28 t 2H J 72 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccc(OCc2ccccc2)cc1)c1ccc2ncccc2c1 | ir: 1 2 8 3 1 4 3 2 2 3 2 3 2 5 3 3 3 4 5 2 2 3 10 4 9 9 2 2 2 4 8 5 6 3 2 2 2 12 17 27 29 19 8 4 9 2 2 5 11 4 4 3 7 10 16 1 18 20 4 1 1 3 2 1 5 7 2 1 3 10 4 4 1 1 1 1 1 2 3 2 2 1 1 1 2 4 6 32 15 3 2 4 3 4 2 1 6 43 8 2 2 2 17 3 1 1 1 1 1 1 1 1 1 1 0 1 3 2 4 9 5 4 7 8 2 5 4 2 1 1 1 1 1 3 4 22 2 5 3 2 3 23 30 35 42 17 3 11 18 5 5 8 10 6 5 18 23 6 13 1 1 3 1 1 1 1 1 16 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 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 2 1 1 1 1 1 2 3 3 6 11 80 100 39 19 7 3 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 4 3 15 11 41 11 2 1 1 1 0 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 0 0 0 0 0; 1HNMR: 90 89 dd 1H J 17 42 | 87 86 t 1H J 18 | 85 84 t 1H J 57 | 83 82 dt 1H J 20 84 | 81 81 d 1H J 84 | 81 80 dd 1H J 15 84 | 76 75 dd 1H J 42 82 | 74 73 m 4H | 73 73 ddt 1H J 15 60 78 | 72 72 dt 2H J 9 88 | 68 68 m 2H | 51 50 d 2H J 10 | 45 44 dt 2H J 9 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)Cl)C1 | ir: 2 2 3 3 4 8 2 4 2 3 3 5 11 7 3 3 1 2 3 1 2 3 5 5 18 31 53 4 12 7 7 28 16 23 13 11 5 2 5 6 37 37 6 5 6 15 2 4 5 2 8 3 2 1 3 6 10 8 4 4 5 0 3 4 8 4 14 40 20 37 7 6 8 21 27 5 4 2 11 17 3 2 2 2 1 2 4 6 2 10 4 2 2 2 3 5 6 18 7 3 1 5 1 13 14 9 21 8 12 9 26 34 5 7 30 10 11 16 6 5 22 11 14 6 9 4 6 8 7 8 7 4 5 5 10 37 12 17 14 10 10 9 22 13 100 23 15 2 2 3 1 2 3 1 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 5 2 11 5 5 5 4 4 4 4 14 11 6 31 8 8 78 37 8 4 4 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 74 73 m 6H | 42 41 m 1H | 39 38 dd 1H J 37 121 | 37 36 m 2H | 36 35 m 2H | 36 35 m 1H | 35 34 t 2H J 64 | 33 33 s 2H | 24 23 tddd 1H J 37 54 64 81 | 19 18 m 4H | 18 17 m 1H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(O)CCCC(CCCCCCC(=O)O)C(C)=O | ir: 1 1 1 1 0 1 1 1 8 2 2 5 7 2 1 1 2 1 3 7 4 30 49 10 7 2 2 1 0 1 0 0 0 0 1 1 1 1 1 1 4 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 1 0 0 1 1 0 3 1 1 1 2 2 2 3 2 2 1 2 5 6 7 15 2 2 2 3 3 6 15 17 13 2 3 2 1 1 2 2 2 1 3 2 3 2 7 4 6 7 2 2 2 2 3 2 1 2 1 1 1 2 7 6 5 9 3 2 3 2 2 5 7 7 1 1 2 1 1 0 1 1 1 1 11 24 3 9 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 1 1 2 2 6 4 3 3 1 2 3 2 2 8 17 4 3 1 1 1 1 2 3 3 16 40 99 100 7 5 2 1 1 1 1 0 1 1 1 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 37 36 pd 1H J 55 66 | 25 24 m 1H | 25 24 d 1H J 57 | 23 23 t 2H J 89 | 22 22 d 3H J 15 | 17 16 m 1H | 17 16 m 1H | 16 16 m 3H | 16 15 m 1H | 15 14 m 1H | 15 14 m 4H | 14 13 m 4H | 13 13 p 3H J 12 | 13 13 ddt 4H J 11 24 60 | 13 12 m 2H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2c(n1CCN)CCCC2 | ir: 2 1 1 1 1 1 1 2 12 4 2 1 0 1 1 2 1 1 1 1 1 7 2 1 1 2 4 15 4 1 1 2 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 0 3 19 2 7 4 2 15 16 2 5 1 1 2 3 1 1 1 2 1 0 2 3 1 2 9 15 100 18 4 0 3 3 1 9 14 7 1 0 2 1 0 0 1 1 1 2 2 11 2 1 2 2 3 1 1 1 0 1 2 1 1 3 2 4 4 2 6 2 4 13 5 4 2 6 3 3 2 2 4 4 14 7 3 3 13 79 11 4 4 2 2 1 2 0 16 0 0 5 7 3 11 4 2 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 1 1 1 1 1 1 1 4 2 2 1 1 1 2 1 2 8 17 2 1 1 2 4 4 2 1 1 1 1 1 1 2 3 8 16 25 11 4 7 6 5 1 12 26 1 1 1 0 1 1 1 1 0 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 63 62 t 1H J 9 | 43 42 q 2H J 64 | 42 41 t 2H J 33 | 31 30 tt 2H J 33 63 | 28 27 dd 2H J 50 58 | 27 26 m 2H | 18 17 m 6H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCCCN1CCC[C@H]2c3cccc(O)c3CC[C@@H]21)c1ccc(-c2ccccc2)cc1 | ir: 3 6 3 3 5 2 2 8 2 2 6 2 5 3 2 3 8 13 21 3 8 7 1 5 4 3 2 2 3 11 32 10 5 0 2 6 6 2 18 100 57 26 11 14 3 14 50 62 9 3 2 7 3 2 4 7 15 13 4 2 1 0 2 2 3 12 11 15 10 11 21 8 16 9 6 8 4 4 6 5 3 4 10 10 66 80 10 11 12 8 12 13 9 14 9 3 2 3 3 4 2 4 11 14 3 2 3 4 2 6 9 5 7 6 8 5 13 15 18 10 3 4 6 5 13 21 13 6 6 4 3 5 4 3 10 27 12 5 7 13 22 79 97 37 23 23 12 3 9 21 25 17 6 4 5 1 2 13 13 1 1 2 1 0 1 1 1 1 1 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 3 2 4 4 4 5 2 3 4 4 5 12 17 30 66 91 70 12 7 8 5 2 5 23 23 2 1 1 2 2 2 2 1 3 4 2 7 7 17 27 42 23 7 2 2 1 1 1 1 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 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 79 79 m 2H | 77 76 m 2H | 76 76 m 2H | 75 74 m 2H | 74 73 m 1H | 73 73 t 1H J 50 | 70 70 m 1H | 69 68 dt 1H J 9 83 | 67 67 dd 1H J 13 84 | 58 58 s 1H | 33 33 q 2H J 52 | 29 28 ddd 1H J 55 81 159 | 28 27 m 2H | 27 26 m 1H | 26 25 m 2H | 26 25 m 1H | 25 25 dt 1H J 62 123 | 23 22 m 1H | 21 20 dddd 1H J 55 64 82 121 | 18 17 m 3H | 16 14 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(C(=O)OCC)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCN(C)C3 | ir: 8 3 5 4 2 3 3 5 9 11 4 5 3 2 7 2 1 1 1 2 6 3 13 4 2 0 3 4 1 1 0 1 2 5 3 1 1 1 1 1 2 2 4 12 6 5 4 1 11 2 2 3 2 1 6 9 5 6 4 6 2 3 2 19 7 4 4 1 29 10 12 4 5 6 8 10 3 2 2 2 5 10 2 2 1 0 3 3 2 11 18 16 6 3 1 2 5 6 26 4 1 1 1 2 1 9 2 2 4 8 18 2 6 6 13 9 7 11 6 4 3 5 9 8 8 22 5 4 5 16 4 2 9 10 9 2 1 9 1 2 2 3 3 9 7 59 100 50 8 1 1 2 21 3 6 2 1 0 1 1 1 0 3 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 3 4 5 3 3 4 5 2 8 9 19 14 17 21 28 5 4 3 1 2 2 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 76 m 2H | 74 73 m 2H | 42 41 p 2H J 62 | 41 40 t 1H J 79 | 38 38 s 2H | 30 29 m 4H | 26 25 s 2H | 24 24 d 5H J 145 | 22 21 ddt 1H J 67 79 133 | 19 18 ddt 1H J 67 79 133 | 16 15 m 1H | 15 14 ddtd 1H J 67 75 130 141 | 12 11 t 3H J 63 | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)N(c2ccccc2)c2ccccc2-c2nc3ccccc3n21 | ir: 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 3 5 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 8 2 2 2 5 10 100 38 0 1 2 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 1 1 5 1 2 2 2 1 1 1 4 3 2 2 3 2 1 1 1 2 1 1 1 1 1 1 1 1 2 3 1 1 2 8 2 1 1 1 1 1 2 2 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 4 5 2 9 2 1 2 7 4 3 3 3 8 8 4 2 2 3 2 15 3 6 1 2 4 1 1 2 1 36 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 3 3 8 20 7 61 26 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 dd 1H J 12 82 | 78 77 dd 1H J 15 66 | 76 75 dd 1H J 15 65 | 75 74 m 2H | 74 72 m 4H | 72 72 dd 1H J 14 63 | 71 70 tt 1H J 15 76 | 70 69 m 2H | 21 21 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](NC(=O)OC(C)(C)C)C(O)C1CC1 | ir: 7 6 3 4 5 2 1 2 2 4 3 2 2 2 4 2 5 6 4 2 2 3 2 3 2 5 10 28 66 37 11 6 3 3 3 4 4 4 3 1 4 9 4 2 1 1 2 3 3 1 2 1 1 3 2 1 1 1 2 2 3 5 2 1 6 4 1 0 2 2 2 2 4 2 3 5 4 1 2 2 2 3 7 12 9 29 14 14 100 47 7 5 4 5 4 5 3 4 6 6 4 3 1 2 2 3 3 3 6 4 5 10 3 3 1 1 2 2 7 7 4 2 4 2 5 8 9 4 4 6 9 6 4 1 1 2 2 1 1 2 2 2 3 5 57 30 4 5 9 40 29 3 4 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 7 2 5 3 3 2 2 2 3 2 10 15 13 31 6 8 13 7 5 9 18 5 10 54 86 67 19 6 5 5 5 6 4 3 6 4 6 2 4 9 25 32 13 7 6 2 5 3 2 2 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 49 49 d 1H J 78 | 38 37 m 1H | 37 37 d 1H J 40 | 37 36 dddd 1H J 15 29 57 82 | 15 14 m 1H | 14 14 s 9H | 12 12 dd 3H J 15 63 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2cnn3c2CNCC3)ncc1F | ir: 6 6 5 7 9 22 19 8 12 11 9 9 10 8 9 7 7 9 6 8 17 13 9 9 6 7 7 6 6 6 7 6 10 8 9 37 34 10 10 10 7 7 7 8 12 51 64 3 16 94 69 0 9 80 100 18 11 14 21 17 8 9 17 27 13 9 16 31 22 20 17 17 10 12 11 8 6 6 7 7 7 10 7 8 8 10 7 7 62 63 11 9 8 9 15 23 18 8 10 7 8 17 12 7 6 7 9 10 13 28 62 25 8 19 25 29 25 17 46 45 19 9 8 10 13 10 10 13 18 18 16 8 8 7 8 9 12 27 10 13 11 6 5 8 8 10 7 8 8 6 7 9 15 9 15 19 7 8 7 6 7 11 31 32 8 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 6 6 7 7 7 7 8 9 9 8 10 8 7 8 8 7 10 15 12 12 12 15 9 7 7 7 8 7 7 6 7 6 6 8 8 8 7 15 11 27 100 33 10 8 7 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 85 85 d 1H J 140 | 78 77 s 1H | 76 76 d 1H J 44 | 43 42 d 2H J 41 | 41 41 m 2H | 35 35 p 1H J 39 | 31 30 m 2H | 24 23 d 3H J 36 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits