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COC(=O)c1cn(CCCCc2cc3c(C)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1 | ir: 4 5 8 3 0 7 23 21 5 8 6 8 6 32 26 12 25 5 3 2 4 8 8 5 6 4 3 2 2 13 24 49 12 15 4 3 4 8 13 6 17 8 22 7 4 5 4 7 3 3 3 0 2 4 3 1 3 10 7 3 2 10 14 12 18 51 26 18 8 6 2 3 2 2 4 2 5 4 4 2 4 9 3 5 100 56 22 12 16 3 1 2 3 17 10 19 5 6 15 11 4 3 2 3 3 2 1 2 4 3 4 6 9 4 4 32 15 6 9 8 13 12 10 16 17 24 14 4 7 8 8 3 12 11 4 33 15 11 4 6 12 4 11 62 8 8 44 8 4 15 35 6 5 4 3 5 3 2 2 1 3 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 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 3 3 1 5 3 5 2 2 4 3 1 4 23 14 10 14 6 30 5 63 16 16 9 6 3 4 2 5 2 2 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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; 1HNMR: 82 82 d 1H J 9 | 78 77 m 2H | 77 76 ddt 1H J 15 72 88 | 76 75 d 1H J 9 | 75 74 m 2H | 43 42 tt 2H J 8 62 | 39 39 s 2H | 28 27 m 2H | 27 27 s 2H | 24 23 p 1H J 52 | 21 19 m 4H | 13 12 m 2H | 11 10 tdd 2H J 10 52 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CC(=O)c2cc(OCCCOc3ccccc3)ccc21 | ir: 3 1 0 1 1 1 1 1 1 2 1 3 2 2 6 5 5 11 4 7 1 3 0 1 1 1 0 1 4 4 7 2 2 3 2 5 1 1 2 12 22 72 9 5 1 1 0 1 0 0 1 1 5 25 23 9 4 2 1 1 2 9 17 13 3 8 5 3 4 14 9 8 3 2 2 2 1 1 2 2 1 0 1 1 0 1 1 1 1 1 2 1 0 0 1 1 0 0 1 2 1 0 1 1 3 4 1 1 2 8 3 8 1 1 1 1 1 1 1 1 0 5 9 15 19 10 4 2 1 2 1 1 4 13 4 4 5 2 1 0 1 6 9 8 17 47 28 15 5 2 3 5 4 6 5 2 1 1 1 5 2 3 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 2 11 4 2 2 1 1 2 2 5 18 12 31 100 26 6 4 4 1 0 0 1 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 d 1H J 89 | 73 72 m 3H | 72 71 dd 1H J 27 88 | 70 70 tt 1H J 14 75 | 69 68 m 2H | 43 43 s 2H | 42 41 dt 4H J 64 222 | 23 22 p 2H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C1CCCN1Cc1ccccc1 | ir: 11 14 7 5 0 5 6 4 0 2 4 2 0 3 4 1 1 4 5 2 2 5 8 2 1 8 22 26 28 53 23 59 15 10 10 6 12 10 18 10 24 8 8 5 6 9 5 2 2 4 2 1 2 4 9 8 5 5 4 1 3 3 2 1 4 3 3 5 15 23 9 5 5 3 4 5 9 22 16 39 10 26 5 3 4 4 3 2 8 21 4 2 6 3 3 6 9 7 5 5 4 3 1 3 6 4 4 3 4 2 4 7 7 6 2 8 3 7 7 17 9 10 8 8 5 12 2 4 4 3 5 18 44 52 26 13 13 4 4 3 3 4 16 24 13 10 27 17 28 10 3 5 6 2 2 4 2 1 1 3 2 1 1 3 2 0 2 3 2 0 1 3 2 0 2 3 2 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 4 5 4 1 3 5 3 6 12 17 20 31 27 7 5 2 2 3 2 2 3 3 3 2 7 12 37 100 30 11 4 2 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 74 72 m 5H | 72 71 s 1H | 45 44 d 2H J 8 | 35 35 dd 2H J 30 41 | 26 26 m 2H | 19 18 qd 2H J 25 39 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCC(O)c1ccc2cnn(Cc3ccccc3)c2c1 | ir: 3 3 7 7 6 3 2 3 2 9 10 2 14 6 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 6 1 1 1 1 3 4 7 2 1 1 1 1 1 1 1 1 0 1 1 1 4 1 1 1 2 1 1 1 1 1 1 1 1 3 2 3 3 1 1 1 1 1 1 1 1 0 1 1 0 1 5 11 100 11 6 11 28 8 0 1 3 1 2 1 3 8 0 1 1 1 0 1 5 2 0 0 1 0 0 1 1 1 0 1 1 0 1 2 1 1 0 2 1 0 1 2 1 1 1 6 2 4 2 0 0 1 1 1 9 5 1 2 2 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 5 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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 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 1 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 3 5 43 6 2 2 1 1 0 18 12 6 3 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; 1HNMR: 80 80 d 1H J 19 | 79 79 dd 1H J 19 85 | 74 73 d 1H J 27 | 73 72 m 3H | 72 72 dd 1H J 21 85 | 72 71 ddt 2H J 9 16 57 | 55 55 t 2H J 10 | 50 50 qd 1H J 9 48 | 42 41 ddd 1H J 47 59 121 | 41 40 d 1H J 56 | 39 38 t 1H J 60 | 38 37 ddd 1H J 47 59 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nnn(C[C@H]2CN(c3cc(F)c(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)n1 | ir: 2 6 16 10 8 11 14 17 23 12 10 2 2 5 5 2 1 6 8 2 1 3 5 2 0 4 4 3 6 10 4 1 2 3 3 1 2 5 5 1 2 8 8 4 4 6 3 2 13 11 6 0 7 10 4 1 4 6 5 4 3 8 9 2 8 25 24 49 17 8 5 2 6 13 8 2 4 4 1 0 4 5 5 19 18 13 9 4 9 5 7 9 10 5 1 2 4 3 5 3 4 4 3 3 8 14 23 9 9 6 1 7 3 3 8 6 5 6 16 7 4 11 3 8 16 9 5 10 7 7 9 15 7 2 2 3 3 3 4 18 27 11 3 3 3 1 3 3 4 3 79 100 5 3 11 15 12 2 2 4 2 1 29 4 2 0 2 3 2 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 4 1 2 5 6 7 6 7 6 1 6 6 10 17 34 26 14 40 32 10 3 2 3 3 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3; 1HNMR: 72 72 m 2H | 60 59 tt 1H J 9 74 | 54 53 qd 1H J 24 47 | 45 44 dd 1H J 46 155 | 44 43 dd 1H J 24 116 | 42 42 dd 1H J 48 157 | 41 40 dd 1H J 42 115 | 39 39 dt 2H J 10 73 | 34 33 t 2H J 79 | 31 29 m 2H | 26 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)N1CCc2c([nH]c3ccccc23)C1(C(N)=O)C(=O)OCc1ccccc1 | ir: 5 2 5 4 4 3 3 8 4 15 0 10 35 21 8 8 11 8 4 7 7 16 16 6 7 12 7 7 22 2 3 12 22 15 7 27 14 47 21 12 97 30 7 5 5 2 2 2 3 3 1 3 2 2 1 0 2 3 6 6 2 4 3 3 2 2 2 2 5 6 4 12 3 4 2 1 2 8 7 5 2 4 11 9 5 17 4 2 7 1 9 2 5 2 3 2 0 13 2 2 4 8 4 3 2 3 51 4 3 2 12 27 54 20 6 4 3 2 5 3 7 4 8 8 6 3 3 2 1 6 12 30 12 5 2 10 1 12 6 2 2 2 12 29 1 21 23 4 10 35 2 4 5 14 3 11 2 32 96 5 6 5 3 3 2 1 1 1 2 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 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 2 2 1 1 4 1 2 3 2 5 4 6 5 13 9 13 10 31 13 15 2 2 3 2 2 2 3 2 2 2 2 1 1 21 34 3 2 4 3 8 4 9 14 100 8 4 38 53 6 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 96 95 s 1H | 77 76 s 2H | 75 75 m 1H | 74 72 m 7H | 72 71 m 2H | 53 52 m 2H | 34 33 ddd 1H J 34 61 126 | 32 31 ddd 1H J 34 61 126 | 30 30 ddd 1H J 35 60 145 | 28 28 ddd 1H J 34 60 145 | 13 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)N(O)Cc1ccc(Sc2ccccc2)s1 | ir: 7 6 6 10 6 20 14 5 4 3 3 12 10 4 6 5 1 3 7 5 2 2 8 3 2 1 1 0 1 4 2 2 1 4 4 2 6 9 7 17 40 49 5 5 4 1 1 1 1 1 1 1 1 1 1 1 3 6 5 6 2 1 1 1 1 1 1 2 6 1 1 1 1 1 1 1 1 4 3 1 2 3 2 4 8 32 11 18 3 2 16 3 3 1 10 2 1 1 1 1 1 1 1 1 1 4 8 1 1 2 8 1 1 1 1 3 1 2 1 1 1 2 1 1 1 1 1 1 0 1 1 1 1 2 6 14 2 1 1 1 1 1 12 1 1 1 1 3 2 4 81 5 1 2 1 1 1 4 26 2 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 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 1 0 0 1 1 2 1 1 1 0 1 1 2 1 3 5 4 4 7 10 8 3 3 2 2 100 8 0 2 1 1 1 1 0 6 3 2 1 0 0 1 1 1 1 2 4 2 18 59 5 1 2 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 91 91 s 1H | 74 73 m 2H | 73 73 m 2H | 73 72 m 1H | 71 70 d 1H J 64 | 69 68 dt 1H J 9 65 | 62 62 s 2H | 47 47 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)(C)Cc1c(C)c2cc(O)ccc2n1Cc1ccc(Cl)cc1 | ir: 6 4 5 2 5 3 2 2 9 6 1 7 5 4 1 3 1 3 1 1 2 1 0 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 3 2 1 1 1 2 6 6 29 16 4 3 2 2 1 1 1 1 5 4 3 12 2 4 1 1 0 1 1 5 3 3 6 5 3 25 16 26 4 5 3 2 3 1 6 6 1 2 11 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 4 8 10 3 1 3 4 4 3 5 2 5 5 1 2 4 6 6 5 2 1 3 1 0 1 1 1 1 2 2 2 2 4 5 11 12 4 2 1 0 15 3 3 2 1 1 1 0 0 1 1 6 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 1 1 2 2 6 2 1 2 2 1 1 2 2 3 3 3 10 9 13 21 35 11 6 4 4 2 2 7 100 14 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 2 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 1H | 73 72 dt 2H J 9 77 | 71 71 m 2H | 70 69 d 1H J 21 | 69 68 d 1H J 86 | 68 67 dd 1H J 22 86 | 54 54 d 2H J 9 | 37 36 s 3H | 30 29 s 2H | 23 23 s 3H | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1 | ir: 1 1 2 0 0 1 1 2 0 1 0 1 2 1 1 2 4 3 3 2 5 5 5 1 1 0 1 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 1 2 1 4 2 1 0 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 0 1 2 2 2 2 1 4 1 1 1 1 0 0 0 0 1 0 0 2 2 1 1 1 1 0 0 1 3 3 3 2 1 1 1 3 2 4 3 2 6 14 2 4 4 5 7 4 3 4 5 3 6 5 5 4 4 3 2 2 1 1 1 1 2 1 1 1 1 0 1 1 4 100 5 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 3 2 3 4 4 2 2 2 1 3 13 24 5 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 48 47 dddt 1H J 36 44 62 72 | 24 23 ddd 1H J 65 86 151 | 22 21 dddd 1H J 20 68 85 150 | 20 20 s 2H | 19 12 m 18H | 12 11 ddt 1H J 58 84 126 | 10 9 ddd 1H J 65 92 130 | 9 9 d 6H J 68 | 8 8 dddt 1H J 26 42 69 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1CC(=O)O2 | ir: 16 17 21 18 20 18 21 17 15 19 22 17 16 19 20 17 17 20 20 16 16 25 24 71 24 17 18 16 16 18 18 16 17 19 19 16 17 19 18 15 16 19 18 15 17 24 25 39 53 22 19 20 18 17 18 20 20 20 21 18 20 24 22 17 17 18 17 16 18 19 19 18 20 20 22 16 18 18 16 17 18 23 22 17 30 24 31 25 20 18 16 16 19 20 15 16 19 18 14 16 20 19 13 17 25 18 0 65 11 19 21 26 18 28 37 20 17 18 17 18 18 18 17 21 50 32 19 21 16 17 17 17 17 17 18 17 19 17 19 28 40 33 18 17 24 100 51 23 20 17 18 21 18 16 17 28 79 85 21 19 18 17 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 17 16 16 17 17 16 16 17 18 16 16 18 18 16 17 17 17 16 17 18 18 16 17 18 18 25 27 22 18 16 17 19 19 21 42 59 64 29 91 29 18 19 18 19 18 18 17 17 17 16 17 17 17 16 17 17 17 16 18 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 18 17 16 17 17 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 18 17 16 17 17 17 16 17 17 17 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 17 17 17 16 17 17 17 16 17 18 17 16 17 18; 1HNMR: 72 71 t 1H J 81 | 67 66 ddd 2H J 9 81 143 | 39 38 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. |
CCCCOC(=O)/C=C/c1ccc(OC)nc1NC(=O)C(C)(C)C | ir: 10 4 5 4 7 10 4 8 9 15 16 23 6 5 4 15 9 17 14 19 19 6 14 14 11 5 3 6 13 11 13 3 5 6 13 10 33 52 27 17 8 7 4 7 6 4 4 5 6 5 5 13 15 83 16 13 6 2 6 6 4 8 18 10 5 29 6 4 4 3 8 7 3 3 3 5 4 3 6 5 13 34 14 8 2 1 5 7 4 5 8 4 2 2 5 6 3 3 5 4 2 6 8 3 3 3 4 8 9 22 25 22 23 13 15 12 0 4 8 10 4 11 20 21 9 6 8 11 8 19 18 12 3 7 6 38 100 6 7 1 3 70 49 7 24 78 83 56 45 35 25 27 61 19 8 7 7 62 52 3 2 6 4 0 3 10 14 42 9 7 3 1 2 5 2 0 2 4 2 0 3 4 2 0 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 1 4 3 1 1 4 3 0 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 3 5 6 4 2 3 5 3 2 3 5 5 4 11 17 31 22 43 20 18 6 5 9 7 3 4 4 2 2 3 4 3 3 5 4 4 2 4 7 14 11 36 73 36 22 23 11 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1; 1HNMR: 92 92 s 1H | 78 77 m 2H | 69 68 d 1H J 81 | 65 64 d 1H J 165 | 42 41 t 2H J 67 | 40 39 s 3H | 16 15 p 2H J 67 | 15 14 m 2H | 12 11 s 8H | 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. |
CC(C)(C)OC(=O)N1CCCOS1(=O)=O | ir: 2 5 10 2 2 12 6 2 3 5 6 18 4 5 2 1 2 2 2 1 0 1 1 0 0 1 6 5 1 1 1 0 0 1 1 1 1 2 2 11 7 3 2 4 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 0 1 1 1 1 2 3 4 4 4 2 1 1 3 24 18 1 1 1 1 1 1 1 0 1 5 7 3 61 100 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 4 6 6 3 2 4 2 2 9 20 21 5 3 2 2 3 4 4 4 2 3 2 9 3 1 1 1 0 1 1 1 0 0 0 1 1 0 0 39 22 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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 2 3 9 11 3 2 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 41 41 m 2H | 40 39 m 2H | 21 20 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)C(C(=O)O)c1ccc(F)c(F)c1 | ir: 2 1 2 5 11 9 9 7 14 8 4 8 10 6 5 8 11 1 9 11 44 100 39 0 3 5 4 3 2 3 2 1 1 2 3 3 1 1 1 1 3 2 1 1 1 1 1 1 2 1 2 4 7 5 7 4 6 0 1 2 2 1 1 2 2 2 1 6 9 12 3 4 1 3 6 8 2 6 45 38 13 2 3 3 6 2 5 5 2 2 2 3 20 22 6 5 3 12 10 1 1 1 1 1 1 1 2 2 4 4 1 1 1 1 2 3 1 2 2 3 1 3 2 2 3 2 5 2 2 2 4 5 4 2 1 1 1 1 2 1 2 3 4 17 16 2 1 1 3 8 4 1 1 2 3 1 1 1 1 0 0 3 1 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 2 1 2 3 2 3 3 4 2 9 10 12 7 2 4 11 34 19 6 47 71 32 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 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 96 96 s 1H | 72 71 m 2H | 71 71 m 1H | 44 43 pd 1H J 53 66 | 43 42 d 1H J 52 | 37 36 m 1H | 13 13 dd 3H J 15 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn2c(c1Cc1cccc(C(F)(F)F)c1C)NC(=O)CC2=O | ir: 4 7 7 8 5 10 14 12 3 8 10 35 17 16 20 5 5 17 18 11 5 9 10 6 4 8 9 5 3 6 6 3 3 7 6 3 5 18 9 3 4 9 7 8 19 19 26 14 53 20 23 13 8 17 19 88 94 62 15 7 6 8 5 5 8 9 4 5 18 15 8 17 13 8 5 3 9 8 4 4 7 10 5 7 25 11 5 4 8 8 5 25 47 7 6 6 12 10 21 42 57 19 4 5 7 8 6 8 9 6 4 9 12 11 9 22 27 35 14 29 20 8 7 18 79 51 17 8 19 45 25 9 10 17 7 8 8 6 18 30 29 26 14 16 21 26 5 15 8 5 5 8 9 37 20 7 8 13 11 9 39 93 14 16 7 0 5 9 5 2 5 8 5 2 5 7 4 2 5 7 4 2 5 7 4 3 5 7 4 3 6 6 4 3 6 6 4 3 6 6 3 3 6 6 3 4 6 6 3 4 6 5 3 4 6 5 3 4 7 5 4 5 7 5 2 5 7 5 2 5 7 5 3 5 7 4 3 5 7 4 3 5 7 4 3 6 6 4 3 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 6 8 8 6 7 9 6 10 12 13 10 7 7 9 10 16 17 16 17 62 22 11 6 3 8 9 6 3 6 8 4 3 6 8 6 3 8 7 4 4 9 13 13 10 100 27 9 8 6 5 6 6 7 6 5 6 7 6 4 4 6 5 5 5 6 5 3 4 6 5 3 5 6 5 3 5 6 5 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 4 5 6 4 4 5 5 4 4 5 5 4 4 6 5 4 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 5 6; 1HNMR: 74 74 dp 1H J 14 108 | 73 73 dd 1H J 74 108 | 71 70 dq 1H J 9 73 | 44 43 s 2H | 39 39 d 2H J 9 | 23 23 d 7H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)NCC(O)c1cc(C#N)c(N)c(C#N)c1 | ir: 6 9 8 7 4 3 2 5 3 1 1 2 1 1 1 1 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 0 1 1 1 0 1 1 1 3 2 3 3 9 3 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 0 0 0 0 1 2 1 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 1 3 6 8 7 3 2 2 1 1 1 1 1 1 0 0 2 2 1 1 0 0 0 0 0 1 1 1 0 0 3 7 1 3 1 2 0 2 1 0 0 1 1 1 2 3 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 3 25 18 6 2 2 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 2 0 1 1 1 2 0 1 3 1 1 1 1 2 5 26 59 10 1 1 1 1 0 1 1 1 6 9 6 1 1 1 1 1 0 1 1 2 16 100 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 s 2H | 52 52 s 2H | 52 51 t 1H J 75 | 48 47 m 1H | 45 44 d 1H J 48 | 32 32 ddd 1H J 42 74 135 | 30 29 ddd 1H J 42 75 135 | 11 10 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCON=Cc1oc2cccc(OCCCN(C)Cc3cccnc3)c2c1C | ir: 3 5 7 17 4 5 3 3 4 4 4 1 3 8 2 11 3 1 1 1 1 1 1 1 9 9 14 1 2 5 2 2 4 100 9 4 2 1 2 7 4 1 1 3 5 3 7 27 30 7 3 0 3 9 4 5 7 15 3 3 2 6 13 8 12 5 9 11 12 20 7 7 8 15 33 11 8 14 14 24 9 12 19 5 7 3 4 5 4 10 5 7 11 14 7 3 0 14 22 9 3 7 1 3 5 1 3 3 1 6 11 33 20 9 3 7 3 2 5 3 10 3 9 10 7 3 4 6 6 5 7 5 4 2 0 4 29 18 4 13 12 8 5 2 1 1 0 1 1 1 1 2 4 15 4 2 2 13 17 20 7 2 2 1 2 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 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 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 1 2 2 3 2 2 4 5 5 4 3 2 2 8 9 4 19 17 10 92 15 10 5 3 2 1 1 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 86 86 dq 1H J 10 21 | 85 85 ddd 1H J 13 20 42 | 78 78 s 1H | 77 76 dddd 1H J 8 19 27 79 | 74 73 dd 1H J 70 77 | 73 72 dd 1H J 43 80 | 72 72 dd 1H J 12 69 | 68 68 dd 1H J 12 78 | 42 41 q 2H J 60 | 41 40 t 2H J 62 | 37 37 d 2H J 9 | 27 26 t 2H J 63 | 25 25 s 2H | 24 23 s 2H | 20 20 p 2H J 62 | 14 13 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCC(c2ccccc2N2CCNCC2)CC1 | ir: 1 1 1 1 1 1 2 1 1 2 1 2 1 4 4 2 1 5 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 0 1 2 2 1 10 100 11 6 0 1 3 2 1 2 3 7 25 77 12 7 3 2 19 25 0 7 4 2 1 5 18 8 3 1 28 5 4 6 2 1 2 1 1 1 1 1 4 3 2 3 20 1 2 1 1 2 3 1 2 13 4 4 3 1 2 3 3 3 3 3 7 44 30 68 7 3 7 18 16 8 11 3 3 3 4 5 3 2 2 2 4 5 33 4 4 3 3 4 2 6 3 6 5 1 2 2 1 6 15 2 0 11 8 3 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 3 1 4 3 3 3 1 2 4 2 15 8 15 45 21 10 3 2 1 2 1 1 1 1 2 1 2 2 3 1 3 6 4 66 16 3 3 2 0 0 2 2 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 71 td 1H J 14 78 | 71 70 ddd 1H J 7 14 82 | 69 68 td 1H J 14 81 | 67 67 dd 1H J 14 75 | 33 32 m 4H | 31 30 m 4H | 29 28 pd 1H J 7 60 | 20 19 m 3H | 17 14 m 7H | 9 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C=C(C#N)S(C)(=O)=O)ccc1OCCO | ir: 4 7 1 14 3 3 2 6 1 2 3 1 1 1 1 1 2 1 1 0 2 1 1 1 1 0 0 0 0 0 1 0 0 1 2 1 3 4 7 3 2 0 1 2 1 1 0 1 1 0 1 1 0 1 3 6 1 3 4 1 1 2 1 2 3 3 9 4 1 2 4 3 1 0 1 1 1 0 1 1 0 1 1 5 3 16 6 4 7 19 6 4 9 10 6 3 1 1 1 1 0 0 1 5 6 5 9 2 4 1 1 1 1 1 1 1 1 1 8 4 3 5 2 2 1 1 4 1 2 1 1 0 0 0 0 0 0 1 1 0 1 1 2 3 1 0 0 2 1 1 1 0 2 1 2 1 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 1 1 0 0 1 0 1 1 1 1 1 1 1 1 0 1 1 1 2 3 1 0 1 1 1 0 0 1 1 9 4 5 6 5 9 26 11 3 3 2 2 1 16 100 24 4 4 1 2 2 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 78 78 s 1H | 73 72 dd 1H J 19 89 | 72 71 d 1H J 18 | 69 69 d 1H J 88 | 41 41 t 2H J 46 | 39 39 s 3H | 38 37 dt 2H J 46 62 | 37 36 t 1H J 62 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oncc1C(=O)Nc1ccc(C(C)(C)C)cc1 | ir: 3 1 1 2 1 1 0 1 1 1 3 1 1 0 1 6 7 9 2 3 2 3 1 2 7 7 2 1 1 0 1 2 2 2 0 1 1 0 2 2 1 0 1 8 19 100 20 2 3 2 1 1 2 3 3 4 20 0 2 2 2 7 9 2 0 1 1 4 16 10 12 1 1 1 1 0 1 1 2 4 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 3 4 2 1 1 1 5 12 2 4 2 14 4 0 1 3 3 2 1 2 3 1 1 3 2 2 1 1 2 1 2 2 5 4 3 2 3 1 1 0 1 1 1 1 4 1 1 6 16 2 1 3 26 12 8 25 56 19 6 2 15 4 3 3 1 1 17 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 0 1 1 1 0 1 2 1 0 3 13 13 5 7 25 8 6 3 2 2 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 2 2 29 48 6 4 4 1 1 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; 1HNMR: 83 83 s 1H | 76 75 m 3H | 72 72 m 3H | 26 26 s 3H | 13 13 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OCC2OC3(CO)OC(C)(C)OC3C2O1 | ir: 3 6 6 2 5 3 3 3 3 4 1 8 11 5 3 3 2 2 2 18 9 3 4 5 8 5 4 2 2 3 6 3 1 1 2 4 4 3 4 0 7 19 6 1 1 2 3 6 2 4 3 2 2 2 1 1 9 29 7 6 2 3 3 2 4 2 2 4 25 9 2 4 5 1 2 1 2 9 12 12 9 6 6 7 18 6 72 71 28 15 3 6 13 10 1 8 19 26 14 19 11 23 28 17 19 37 11 5 4 5 2 4 3 2 1 2 3 5 6 6 5 5 6 3 6 8 16 26 42 11 3 3 2 1 1 2 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 4 4 2 2 3 4 2 4 4 3 3 5 5 4 6 4 10 11 13 80 10 3 3 2 5 2 1 2 4 6 100 68 6 4 3 1 1 2 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 44 43 m 2H | 43 42 dt 1H J 26 44 | 41 41 dd 1H J 26 115 | 39 38 m 4H | 37 37 dd 1H J 77 103 | 15 15 s 3H | 15 14 s 3H | 14 14 s 3H | 14 14 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(N)c1nc2cc(C(F)(F)F)ccc2[nH]1 | ir: 1 4 2 1 1 2 2 1 1 1 2 1 0 1 2 2 2 5 5 2 1 3 5 3 9 8 6 3 9 3 2 2 2 3 2 0 2 5 2 0 1 2 1 0 1 3 1 0 1 7 8 1 4 7 16 0 11 27 25 44 22 14 2 2 1 2 2 4 13 8 3 3 2 20 10 3 4 27 9 5 2 12 18 2 3 1 1 1 2 2 2 2 2 2 1 2 2 2 23 41 10 2 2 2 2 11 29 2 3 6 4 2 62 5 0 1 6 3 3 2 6 3 5 5 4 2 19 32 27 13 5 4 10 55 9 3 2 2 1 2 2 1 1 2 3 2 7 2 1 1 1 1 1 3 42 4 2 1 1 2 1 0 1 3 4 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 0 1 1 1 0 1 2 1 0 1 1 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 2 2 3 9 4 10 10 3 1 1 2 1 1 2 2 2 3 10 25 27 15 4 6 8 6 5 100 96 8 3 13 34 17 2 7 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 dt 1H J 9 18 | 78 77 m 1H | 75 75 d 1H J 103 | 44 44 h 1H J 44 | 31 31 d 2H J 47 | 16 16 d 3H J 42 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1ccnc1-c1cn2c(n1)-c1cnc(Cl)cc1OCC2 | ir: 0 1 2 1 2 2 1 1 6 2 19 7 13 12 4 9 79 8 4 1 1 1 2 0 2 6 5 2 2 1 3 3 2 2 2 2 17 54 6 1 1 2 4 1 1 2 9 10 1 3 4 2 4 6 7 9 5 4 3 0 1 2 1 2 2 66 43 4 16 72 5 2 1 2 4 1 2 1 1 5 2 1 1 0 1 4 6 2 1 1 5 3 2 8 4 4 8 2 0 1 3 9 2 1 4 9 9 5 6 7 0 2 4 13 1 6 5 2 5 6 6 19 6 4 9 5 1 2 7 37 15 38 12 7 2 2 8 12 2 1 2 9 2 7 4 1 1 1 21 0 0 6 71 27 25 3 3 3 9 1 1 3 100 2 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 2 4 1 1 1 3 1 2 2 2 4 2 2 2 12 32 6 23 28 18 29 35 7 6 7 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 s 1H | 76 76 t 1H J 9 | 73 73 d 1H J 40 | 72 71 dd 1H J 7 42 | 69 69 s 1H | 47 46 heptd 1H J 7 49 | 44 43 t 2H J 45 | 42 41 td 2H J 9 45 | 16 15 d 6H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(CC2CC3CNCC3C2)cc1 | ir: 1 1 1 2 3 2 1 1 1 2 9 4 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 3 2 9 86 4 3 2 1 3 5 11 13 43 3 4 10 11 9 8 5 16 6 3 3 3 3 4 2 0 4 10 9 52 12 64 8 25 10 15 24 21 24 6 2 3 3 2 3 8 2 14 5 2 2 1 2 2 1 6 6 27 2 3 3 2 2 2 2 5 10 10 8 9 6 18 34 100 36 11 9 14 20 16 16 5 4 5 6 16 22 26 16 9 11 10 10 4 1 4 3 2 2 3 2 2 12 18 2 1 2 1 1 4 17 37 6 5 9 1 2 1 1 7 7 3 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 3 3 6 6 9 8 27 15 13 59 16 27 3 3 3 2 3 2 2 5 1 1 1 1 2 1 3 5 54 12 4 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; 1HNMR: 73 72 m 3H | 72 71 dtt 2H J 9 17 63 | 30 30 ddd 2H J 16 44 123 | 28 27 ddd 2H J 17 43 121 | 27 26 dt 2H J 9 68 | 26 25 p 1H J 44 | 25 24 tt 2H J 13 29 | 21 19 hept 1H J 66 | 18 17 ddd 2H J 40 66 137 | 15 15 ddd 2H J 40 66 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCNC(=O)c1ccc(N)cc1 | ir: 26 38 5 23 11 13 4 11 12 7 3 9 8 3 3 6 6 3 4 6 14 10 10 8 7 5 4 9 8 13 17 12 8 5 6 6 7 5 15 34 60 44 23 19 8 4 5 7 5 5 5 8 7 4 12 29 12 15 6 8 4 1 5 6 4 3 4 6 4 4 6 7 3 5 6 10 6 18 24 9 5 4 5 5 2 2 5 6 67 14 17 6 4 3 5 7 4 3 6 4 2 3 5 5 5 16 38 10 10 11 8 9 3 10 11 10 5 8 10 9 11 10 8 8 8 8 14 31 6 6 5 4 6 4 7 7 8 5 4 7 7 12 18 70 23 39 87 22 6 39 33 11 36 22 12 28 18 100 32 8 3 7 7 3 23 8 5 1 3 6 3 0 3 6 3 0 3 5 2 0 3 5 2 1 4 5 2 1 4 6 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 3 1 3 5 2 1 3 5 2 1 3 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 2 4 4 3 3 5 6 4 14 11 6 6 5 7 9 2 11 11 21 26 21 68 59 6 10 9 5 1 4 6 2 1 4 6 4 1 5 9 16 67 27 20 5 8 54 52 60 17 13 15 45 38 59 17 10 7 6 6 4 3 5 4 3 3 4 3 2 3 5 3 1 3 6 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 2 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1; 1HNMR: 77 77 m 2H | 72 71 t 1H J 50 | 65 64 m 2H | 46 45 s 1H | 33 33 q 2H J 52 | 16 15 tt 2H J 54 75 | 14 12 m 8H | 13 12 s 7H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)CC1CCCCC1 | ir: 4 4 3 4 1 2 3 1 3 2 2 2 1 2 3 1 0 2 2 1 0 1 2 0 1 1 1 1 1 2 1 1 0 1 2 1 2 3 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 0 3 3 2 4 4 8 6 2 4 4 2 3 3 3 2 1 2 5 8 9 19 21 52 21 9 9 9 11 6 5 3 3 4 4 2 2 5 5 8 9 4 5 5 4 7 7 5 8 11 11 14 8 16 9 7 7 11 7 4 6 5 8 6 5 8 5 3 2 4 2 2 4 3 5 5 4 3 1 1 2 1 2 1 2 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 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 0 1 1 1 1 1 2 1 1 2 3 5 5 5 3 5 6 7 5 6 4 4 8 8 10 15 12 5 6 5 4 6 4 10 13 47 35 100 6 6 4 3 5 4 3 3 3 4 4 2 3 2 2 2 3 2 3 3 2 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 28 27 s 1H | 18 17 tp 1H J 52 71 | 15 13 m 11H | 12 11 m 2H | 12 12 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NC(=N)N(C(C)=O)c1c(Cl)cccc1Cl | ir: 1 2 3 4 2 2 5 2 2 10 5 2 11 2 3 5 2 3 4 9 2 2 3 8 9 7 4 4 4 16 15 6 2 4 3 3 2 8 2 2 2 5 4 3 14 4 3 30 2 3 2 1 2 2 2 1 2 2 9 1 3 2 2 1 2 3 2 8 3 3 11 4 7 15 23 6 3 2 2 2 2 3 2 2 2 2 2 4 15 2 5 2 3 10 1 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 1 2 1 2 2 3 6 7 8 12 22 4 2 2 3 2 1 2 9 3 2 2 3 2 1 2 4 11 9 9 30 6 4 1 6 2 2 4 33 5 7 35 100 9 3 19 2 2 2 2 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 2 2 3 2 2 2 2 3 2 2 2 2 2 3 3 3 7 12 14 33 8 8 3 2 2 2 3 3 2 8 63 0 3 3 1 1 2 2 1 2 1 2 2 12 9 4 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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; 1HNMR: 97 97 s 1H | 84 83 s 1H | 74 74 d 2H J 85 | 73 72 dd 1H J 79 91 | 23 23 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)=CCCn1c(Sc2nc3ccccc3[nH]2)nc2c(N)ncnc21 | ir: 27 11 8 5 10 4 6 7 22 18 14 8 1 3 3 3 9 7 7 7 12 7 1 10 11 20 4 11 7 3 5 11 37 17 16 6 7 6 11 15 4 3 62 27 6 10 4 6 3 2 5 2 1 4 4 2 2 5 4 6 8 3 3 4 3 5 12 4 5 6 3 5 2 7 10 9 8 17 3 3 2 1 3 2 3 3 7 3 1 9 2 1 3 1 5 4 12 29 4 5 12 2 4 3 11 15 3 8 100 16 15 20 3 2 16 8 6 16 12 7 14 7 10 19 9 4 3 3 4 8 3 2 2 4 10 8 13 2 3 1 2 13 27 3 3 5 3 1 1 1 0 2 6 9 20 33 12 10 2 1 1 2 2 13 3 4 21 7 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 3 2 4 6 3 3 3 7 6 11 8 3 6 3 4 8 30 89 28 62 44 41 9 4 6 2 2 5 3 3 1 2 2 2 3 19 38 2 2 2 2 2 3 25 2 3 37 79 4 1 1 1 1 1 1 1 1 1 1 2 1 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 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 97 s 1H | 83 82 s 1H | 78 77 m 1H | 76 76 m 1H | 72 71 m 2H | 69 69 s 2H | 52 52 ddq 1H J 12 39 63 | 45 45 td 2H J 9 66 | 26 25 ddddt 2H J 9 20 50 58 68 | 17 16 ddt 6H J 12 25 193 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1Oc1ccccc1)[C@]13CCN(C)[C@H](C2)[C@]1(OC)CCC(=O)C3 | ir: 11 4 2 3 7 7 8 5 7 3 2 6 4 3 2 4 6 3 3 5 8 1 2 4 6 5 6 5 6 3 2 7 9 3 5 4 5 2 4 4 42 32 7 7 6 4 2 5 4 1 6 8 6 25 6 8 3 0 17 10 7 1 4 5 6 8 22 4 22 8 4 6 2 10 17 15 5 3 12 6 35 5 6 5 2 2 5 7 7 3 7 7 14 9 5 8 10 10 12 9 6 4 12 8 1 2 5 4 1 3 4 3 2 9 10 7 3 7 9 6 4 4 6 19 29 7 7 5 14 16 13 7 4 4 9 15 2 4 5 4 2 4 22 100 24 42 38 5 6 5 5 6 5 6 2 1 2 3 2 2 6 4 2 1 2 3 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 3 1 2 4 3 1 6 16 11 11 4 10 5 4 8 8 22 13 25 87 59 13 4 4 4 2 2 4 2 1 2 3 1 1 2 3 1 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0; 1HNMR: 74 73 m 2H | 71 71 tt 1H J 14 75 | 70 70 m 2H | 67 67 d 1H J 79 | 67 66 dt 1H J 9 81 | 39 38 s 2H | 35 34 ddq 1H J 15 48 80 | 32 32 m 1H | 32 32 s 3H | 31 30 d 1H J 170 | 30 29 m 2H | 28 27 ddd 1H J 41 60 121 | 27 26 m 2H | 24 23 m 7H | 22 22 ddd 1H J 54 81 137 | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCS(=O)(=O)N1Cc2nc(N)nc(-c3ccc(Cl)cc3C)c2C1 | ir: 4 5 6 7 10 6 4 7 8 6 4 4 5 3 5 5 4 1 2 3 3 2 4 7 3 2 1 3 3 2 2 2 3 3 3 4 7 14 24 15 14 4 4 4 2 2 2 3 2 2 2 3 2 2 11 6 2 4 2 1 2 2 2 2 3 2 2 8 5 2 3 3 2 1 2 2 2 8 10 7 2 1 2 2 3 9 6 33 7 4 2 1 2 11 4 2 1 2 4 2 1 2 4 6 2 3 2 1 1 2 2 2 2 2 2 2 3 2 2 2 6 3 2 2 2 2 3 2 3 2 2 1 3 2 1 2 1 2 2 2 2 6 2 3 4 9 12 21 17 8 100 15 8 3 2 2 1 2 2 2 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 3 2 1 1 2 2 1 2 6 7 4 6 10 3 2 3 2 2 1 1 2 1 1 1 2 2 1 2 2 3 10 9 3 1 1 2 2 1 1 3 3 0 14 33 2 3 2 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 d 1H J 86 | 74 73 dd 1H J 22 86 | 71 71 d 1H J 22 | 63 63 s 2H | 42 42 s 2H | 42 41 s 2H | 31 31 t 2H J 87 | 24 24 s 3H | 19 17 h 2H J 87 | 11 10 t 3H J 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1[C@H](C)n2ncc(Br)c2CN1Cc1ccccc1 | ir: 5 3 0 3 5 9 4 5 9 7 2 42 4 4 12 25 4 1 3 2 3 1 1 2 4 1 1 3 2 7 25 6 7 10 3 7 6 54 100 15 78 8 4 4 2 1 2 3 12 9 2 5 3 4 12 10 2 11 9 4 3 1 2 3 2 2 5 16 19 34 14 3 6 1 6 9 21 9 6 8 16 5 2 35 18 1 3 3 2 5 9 19 24 18 6 8 9 7 10 5 20 15 13 7 6 3 2 3 4 7 4 2 1 2 4 6 4 6 5 5 10 6 5 5 2 4 6 5 2 16 12 14 9 5 13 38 39 9 22 4 3 7 11 49 18 6 7 5 3 4 3 51 22 7 3 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 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 2 4 3 2 1 2 4 3 3 5 3 6 7 4 12 24 16 26 83 28 22 5 3 3 5 4 2 3 3 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 75 74 s 1H | 73 72 m 2H | 73 73 s 4H | 42 41 d 1H J 163 | 41 40 m 1H | 40 40 d 1H J 163 | 38 37 d 1H J 124 | 36 36 d 1H J 124 | 26 25 qd 1H J 48 76 | 14 14 d 3H J 60 | 12 11 d 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C | ir: 1 1 0 1 3 3 4 5 2 2 4 5 14 10 12 13 7 3 7 9 10 7 100 17 11 15 5 3 4 2 3 2 1 1 1 1 1 1 1 1 1 2 5 3 2 1 1 0 0 0 1 1 2 1 1 1 0 0 0 1 0 0 0 0 1 3 10 17 23 5 8 5 1 2 2 5 2 3 41 48 19 6 6 2 1 1 0 1 3 4 0 0 1 1 1 3 6 14 5 1 1 0 0 0 0 1 1 1 2 2 1 1 1 1 2 1 0 3 1 1 1 1 2 2 7 10 2 3 1 1 0 1 1 8 1 0 2 7 5 2 1 1 1 17 7 3 27 2 0 1 4 9 19 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 0 0 1 1 1 1 2 3 4 6 3 9 38 21 2 1 0 0 0 1 0 3 14 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; 1HNMR: 75 75 s 1H | 65 65 s 1H | 49 49 q 1H J 62 | 37 36 s 3H | 22 22 s 3H | 20 20 s 3H | 16 16 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(C#Cc2ccc(CO)c(C)c2)cc1 | ir: 2 7 5 3 4 10 12 4 6 5 11 12 18 11 6 5 9 8 17 11 7 6 2 1 1 1 1 1 3 2 5 6 4 0 3 1 1 1 1 4 2 2 1 2 2 3 2 5 5 2 3 1 4 12 26 18 6 8 8 5 7 4 5 3 4 2 4 5 5 6 9 4 3 9 4 3 3 10 7 7 10 9 32 29 17 25 100 40 20 7 4 8 19 5 4 6 4 2 4 3 2 1 2 2 2 1 1 1 1 1 2 4 6 4 5 10 28 23 6 6 5 3 2 3 3 26 6 4 5 6 5 3 2 1 1 1 1 1 1 1 2 1 8 54 30 4 4 1 6 14 35 13 10 5 3 2 2 2 1 0 2 2 1 2 1 2 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 0 1 1 0 0 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 1 1 1 1 1 1 2 2 2 3 4 3 5 3 0 28 23 35 98 31 6 9 7 2 4 3 4 6 1 2 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 80 80 m 2H | 76 75 m 2H | 73 73 dd 1H J 21 81 | 71 71 m 2H | 47 47 dd 2H J 8 56 | 44 44 q 2H J 64 | 23 23 s 2H | 17 17 t 1H J 56 | 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(c1ccc(Cl)c(Cl)c1)n1[nH]c(N)cc1=O | ir: 0 1 1 2 2 2 1 2 9 11 6 6 5 2 2 2 1 2 1 2 1 1 1 1 1 1 1 2 1 0 2 1 1 2 1 2 1 1 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 2 7 1 0 1 1 0 0 1 1 7 6 7 6 1 5 3 0 0 0 1 0 0 0 1 1 3 4 1 1 1 0 0 0 0 0 0 1 2 2 1 1 0 1 2 1 1 1 1 2 3 5 3 2 3 1 3 2 1 1 0 1 1 2 1 2 2 3 1 1 2 1 2 1 1 2 2 3 4 1 0 0 0 1 1 0 1 9 3 1 1 0 0 1 1 4 0 1 1 1 2 1 2 6 1 1 2 9 4 100 14 2 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 0 0 0 1 0 1 1 1 1 0 2 1 2 5 13 5 4 1 1 1 1 0 1 1 0 0 0 0 1 1 1 4 28 3 2 1 2 1 5 4 14 10 4 9 35 8 2 2 1 1 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; 1HNMR: 84 84 s 1H | 74 74 m 2H | 73 72 ddd 1H J 7 22 81 | 52 51 m 1H | 44 44 s 2H | 44 44 s 1H | 15 15 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@H]1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)ccc2[nH]1 | ir: 0 8 10 5 13 19 10 6 29 12 7 6 6 5 3 3 4 6 3 3 2 6 7 7 7 16 12 18 9 8 76 13 5 38 46 13 7 15 9 7 16 17 59 49 19 8 11 3 5 3 6 18 22 71 6 4 6 10 5 4 5 4 7 4 4 6 10 26 7 4 2 2 7 6 4 3 3 7 3 2 5 5 3 5 10 15 21 38 35 79 28 7 6 17 9 4 4 3 4 27 23 12 29 21 1 8 3 3 5 4 3 4 6 4 12 4 4 4 4 25 15 13 14 7 8 41 28 9 15 14 4 4 4 4 4 3 6 9 9 10 15 42 37 11 10 8 4 17 81 100 9 4 16 8 4 5 2 4 3 2 10 29 4 3 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 4 3 3 1 9 4 12 12 17 19 21 34 61 35 9 6 5 4 7 29 11 3 3 3 4 3 3 2 2 4 5 4 5 7 3 10 98 61 80 18 3 7 3 3 2 2 2 2 2 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 97 97 s 1H | 80 79 m 2H | 76 76 t 1H J 22 | 74 74 d 1H J 74 | 73 72 m 5H | 46 45 ddd 1H J 46 73 93 | 42 42 ddd 1H J 16 44 57 | 39 38 m 4H | 33 32 ddd 1H J 9 46 152 | 30 29 ddd 1H J 8 72 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(Cl)[nH]c2cc(C(=O)OC)ccc12 | ir: 9 13 0 28 24 41 23 12 5 6 7 7 5 5 5 5 5 5 8 6 5 5 6 11 5 7 8 27 67 61 42 13 9 7 7 4 3 5 5 3 3 4 5 5 5 5 4 4 4 5 4 4 4 6 8 19 26 5 6 3 4 6 6 10 4 5 7 26 18 8 4 4 6 7 4 8 7 11 4 4 4 4 3 3 4 5 4 3 4 4 5 6 4 4 3 4 6 44 20 5 7 6 7 6 7 5 4 6 22 43 31 5 11 15 5 7 12 10 10 7 7 6 4 7 8 5 18 4 6 5 5 37 5 5 3 4 4 4 4 7 7 14 17 45 55 95 47 8 13 6 3 7 10 13 39 3 12 4 5 3 4 4 4 4 10 3 4 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 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 4 4 4 4 4 3 3 3 4 3 3 4 4 3 3 3 3 3 3 3 3 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 4 4 5 5 5 5 5 6 22 14 20 52 58 14 11 8 6 4 3 4 4 4 4 6 8 5 3 4 4 3 4 4 4 4 4 5 10 95 100 84 54 12 8 5 3 5 4 3 3 4 4 3 3 4 4 3 3 4 3 3 4 4 4 3 4 4 3 3 4 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 4 3 3 3 4 3 3 3 4 3 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 100 99 s 1H | 79 79 t 1H J 14 | 79 78 d 2H J 14 | 39 39 s 3H | 29 28 q 2H J 75 | 15 15 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(Oc2cc(Oc3ccc(F)c(C(F)(F)F)c3)nc(Cl)n2)cc1C(F)(F)F | ir: 5 2 2 1 1 1 1 4 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 3 2 4 12 13 12 6 2 4 3 1 1 1 1 0 1 1 1 0 1 3 3 7 30 2 2 2 1 0 1 6 3 0 2 5 14 4 20 4 1 2 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 2 2 1 1 0 1 2 3 8 36 51 3 9 2 3 7 2 10 2 1 0 2 1 1 0 1 1 1 4 3 5 5 2 2 1 2 3 2 11 2 1 1 1 1 1 1 1 1 1 1 6 94 73 100 9 1 1 1 1 13 2 2 2 4 2 1 5 8 1 0 1 2 3 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 1 0 1 1 1 1 2 4 14 52 14 4 1 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 76 ddq 2H J 9 18 30 | 73 72 dd 2H J 77 102 | 71 70 ddd 2H J 22 37 77 | 59 59 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCc1cccc(Br)c1 | ir: 1 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 3 3 10 2 15 13 1 2 1 1 2 1 1 1 1 4 7 37 30 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 3 21 10 1 1 1 1 1 1 2 2 4 3 1 1 3 2 12 14 1 4 5 1 1 1 1 1 16 3 2 1 2 1 1 1 1 1 1 1 1 3 3 6 2 2 1 1 1 1 1 1 3 3 1 1 2 1 3 3 8 4 3 1 1 0 1 1 1 0 1 1 0 1 100 77 3 2 0 0 1 1 0 0 1 2 1 1 14 10 2 1 0 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 2 1 1 2 4 2 10 2 6 39 38 25 15 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 tt 1H J 10 21 | 74 74 ddd 1H J 13 22 81 | 73 73 dtd 1H J 9 20 74 | 73 72 m 1H | 45 44 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)N1C(=O)C(NC(C)=O)C1c1ccccc1 | ir: 2 2 3 2 5 3 6 3 2 4 13 10 3 1 1 1 1 4 7 5 3 4 10 2 3 10 4 10 9 16 52 52 50 26 19 23 16 8 8 17 32 16 5 5 3 2 3 7 5 2 2 1 1 3 2 1 1 3 2 8 1 3 1 2 3 4 3 4 7 18 14 9 13 5 4 5 3 3 6 4 2 1 1 4 5 2 2 1 1 5 3 3 5 21 9 5 11 2 0 6 7 2 1 1 5 4 7 3 2 2 1 2 2 2 5 15 12 3 7 6 13 4 3 4 4 9 5 9 5 8 13 24 7 32 92 19 8 3 5 1 2 4 7 28 98 35 24 33 100 19 14 11 13 2 1 2 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 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 1 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 4 2 1 1 2 2 2 2 2 6 7 34 12 6 12 7 13 70 11 10 3 1 2 2 3 1 2 2 2 1 2 1 2 1 1 2 4 6 9 36 36 26 20 12 8 8 5 2 3 3 2 2 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 74 73 m 4H | 73 72 m 1H | 70 69 d 1H J 73 | 51 51 dd 1H J 63 72 | 50 50 d 1H J 63 | 46 46 q 1H J 68 | 37 37 s 2H | 20 19 s 2H | 14 14 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](n1cnn(-c2ccc(OC(F)(F)C(F)F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1 | ir: 6 3 2 3 6 3 4 3 5 3 3 7 3 3 2 3 3 8 11 5 7 4 3 2 2 2 4 4 4 9 4 4 10 6 4 3 12 5 4 3 5 9 23 7 3 4 4 3 5 4 4 3 12 15 18 57 100 0 5 3 4 2 3 3 3 7 9 8 16 6 3 4 5 15 7 4 3 14 3 2 2 3 7 2 7 3 3 6 10 8 4 2 3 4 10 4 23 10 19 12 8 3 7 16 7 3 3 3 4 4 3 2 2 2 3 3 2 2 3 4 6 10 7 3 8 13 8 4 6 9 47 12 3 4 3 24 0 3 3 2 2 3 3 8 2 3 3 3 7 27 13 16 12 8 10 9 4 8 35 6 3 5 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 3 3 8 5 4 6 9 21 21 93 30 18 8 5 5 4 4 3 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 81 80 d 1H J 18 | 76 76 m 2H | 74 73 dt 1H J 45 79 | 72 72 m 2H | 70 68 m 2H | 60 59 t 1H J 70 | 47 46 qd 1H J 18 65 | 42 41 d 1H J 37 | 40 40 d 1H J 37 | 14 13 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCOCCCCOc1cccc(F)c1F | ir: 2 3 3 4 2 3 3 2 2 3 4 3 1 5 6 3 2 3 3 2 2 2 3 2 2 3 3 2 3 5 4 2 3 3 3 5 7 9 5 6 4 6 5 7 5 0 50 81 49 13 4 1 3 5 3 3 4 4 3 2 3 5 4 6 9 11 9 11 26 27 37 8 9 14 16 8 7 5 2 2 4 7 4 2 3 3 1 2 3 3 1 2 6 15 5 3 5 3 2 2 4 3 2 2 5 4 4 12 12 17 10 9 9 9 11 5 12 9 15 14 8 4 3 4 6 3 3 4 6 2 2 4 4 3 9 11 8 4 5 58 28 5 4 3 2 2 2 3 2 2 2 3 2 2 3 20 28 7 4 3 3 2 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 4 3 4 7 9 11 7 3 5 4 4 4 6 27 19 9 15 66 100 20 4 1 3 5 4 1 3 3 2 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 71 70 td 1H J 52 89 | 68 67 tdd 2H J 12 37 89 | 41 40 t 2H J 59 | 35 34 dt 4H J 59 201 | 19 18 ttd 2H J 9 58 77 | 17 17 ddtd 2H J 11 60 71 81 | 16 15 m 2H | 14 13 m 4H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)c(Cl)c1 | ir: 5 7 6 4 8 5 2 2 3 3 3 3 4 4 4 4 5 5 8 7 26 11 5 4 8 25 28 21 45 100 46 34 10 12 9 6 5 8 19 7 6 2 4 1 6 31 10 6 3 3 5 10 6 6 10 18 15 7 4 3 6 4 3 2 3 9 70 17 11 6 5 22 4 2 3 4 5 9 5 12 29 75 49 15 5 29 10 8 2 8 25 21 12 5 9 7 8 5 5 6 0 40 27 9 5 5 7 19 10 8 7 4 1 4 4 9 21 8 12 7 13 11 2 5 12 43 8 7 8 2 3 1 1 1 1 1 2 2 3 3 11 3 6 23 27 4 10 3 3 5 7 15 35 68 14 7 2 3 2 1 2 3 21 7 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 2 1 2 2 2 2 2 4 5 2 2 1 2 2 2 1 2 2 3 1 2 2 2 2 4 6 8 5 26 55 90 24 14 42 73 25 29 66 38 5 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 3 3 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 98 s 1H | 79 79 d 1H J 22 | 78 78 dd 1H J 20 84 | 77 77 d 1H J 90 | 73 73 dt 1H J 9 83 | 65 64 dd 1H J 20 90 | 64 63 d 1H J 21 | 43 42 d 2H J 7 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(O)c2ccccc2n1C | ir: 39 36 34 28 25 21 24 80 100 70 43 54 27 20 23 17 16 18 18 16 15 16 17 18 16 18 18 18 23 40 43 28 23 20 23 18 18 18 17 16 19 19 30 38 21 18 18 18 19 19 25 21 18 18 17 15 16 17 17 17 16 19 17 16 16 17 16 18 23 20 17 15 17 19 18 17 18 18 16 18 22 50 23 26 22 21 16 16 21 26 67 51 31 27 20 17 17 18 16 20 22 23 39 97 72 23 31 19 12 16 18 16 15 18 19 18 16 19 19 17 17 16 16 18 16 18 18 17 25 25 18 18 16 17 16 19 27 31 19 21 24 64 21 15 16 17 19 19 16 15 21 34 14 18 28 0 90 84 17 15 19 23 16 16 15 15 15 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 17 16 15 15 15 15 15 15 15 15 15 16 16 16 15 15 15 15 15 15 15 15 15 16 15 15 16 17 16 16 16 16 16 17 16 16 17 16 17 17 20 23 26 29 22 29 27 25 19 23 22 32 95 49 22 16 16 16 16 15 15 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15; 1HNMR: 80 79 m 1H | 78 78 ddd 1H J 12 64 75 | 75 75 td 1H J 14 72 | 73 72 dd 1H J 16 64 | 44 43 q 2H J 64 | 38 38 s 3H | 14 13 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](n3c([C@H](C)O)nc4cnc5ccsc5c43)CO2)cc1 | ir: 7 8 4 3 6 6 13 9 13 21 10 17 2 11 11 2 2 1 13 6 0 4 3 5 19 5 2 0 2 4 5 43 21 9 17 12 3 4 3 1 30 17 5 5 4 11 2 3 1 8 3 4 11 14 4 6 4 1 1 1 1 4 11 13 12 8 7 6 15 16 14 4 8 9 5 4 2 3 1 4 5 11 6 5 59 20 9 3 63 5 9 62 18 22 18 4 3 1 3 5 3 3 1 4 5 3 8 5 4 3 5 2 5 3 0 3 4 1 2 9 8 10 5 6 6 12 2 4 7 2 0 2 21 3 2 3 4 2 1 1 1 5 2 1 1 4 13 27 4 5 0 2 3 4 16 4 1 1 1 0 9 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 2 2 2 2 2 2 3 3 1 2 1 2 2 5 5 11 13 23 24 9 17 48 9 7 6 6 100 59 11 2 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 s 1H | 77 76 m 4H | 75 74 m 2H | 48 47 m 2H | 47 46 d 1H J 46 | 43 43 dd 1H J 54 125 | 41 40 dd 1H J 54 125 | 40 40 dd 1H J 15 103 | 40 39 m 1H | 39 38 dd 1H J 42 103 | 24 24 d 3H J 10 | 21 20 m 2H | 19 18 m 2H | 15 15 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@H]1COc2cc(OCc3ccccc3)ccc2O1 | ir: 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 3 4 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 1 1 1 1 1 1 1 1 1 1 1 4 4 2 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 10 5 2 1 1 2 2 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 2 3 2 1 1 1 1 1 1 1 2 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 5 3 1 2 1 0 4 100 39 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 4H | 73 73 m 1H | 70 69 d 1H J 87 | 67 66 dd 1H J 24 86 | 65 65 d 1H J 23 | 51 50 t 2H J 9 | 44 43 dd 1H J 25 116 | 43 42 qd 1H J 26 54 | 42 41 dd 1H J 51 117 | 39 38 m 1H | 37 36 t 1H J 59 | 36 35 dt 1H J 56 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(OC)c2)=CC1=O | ir: 5 6 5 8 3 8 5 5 5 7 8 5 11 3 4 3 2 4 3 5 6 6 2 3 2 1 1 3 3 4 9 9 2 4 2 14 33 16 16 5 3 4 3 4 4 17 25 22 5 7 2 2 5 14 7 8 5 9 9 2 4 13 6 9 10 14 21 54 26 19 5 5 5 6 3 15 10 13 13 35 27 11 4 2 2 3 6 9 5 6 7 4 3 3 2 4 6 3 4 5 4 4 4 4 8 8 6 18 12 11 13 20 6 10 13 6 10 11 7 17 29 28 7 6 11 5 6 8 13 12 5 6 22 7 4 2 3 10 5 7 64 19 18 57 18 6 3 3 2 1 3 7 11 3 11 24 3 1 3 24 100 27 6 0 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 4 2 4 5 8 8 2 7 3 10 6 8 19 52 28 73 76 27 9 4 3 3 3 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 m 1H | 69 69 m 1H | 66 65 m 2H | 52 52 t 1H J 9 | 46 46 t 1H J 81 | 42 41 dd 1H J 9 132 | 41 40 dd 1H J 9 134 | 38 38 s 2H | 37 37 s 2H | 20 19 ddd 1H J 73 82 130 | 18 16 m 2H | 15 15 m 1H | 15 14 m 5H | 14 13 m 1H | 14 12 m 2H | 13 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(NC(=O)N2CCC(Oc3ccc(OCc4ccccc4)cc3)CC2)cc1 | ir: 3 4 5 5 3 2 3 2 1 3 2 2 4 9 19 9 2 2 3 2 1 2 3 2 1 2 2 2 2 11 9 2 4 5 3 1 3 7 13 7 16 40 7 6 6 3 4 3 4 16 4 2 2 10 26 20 28 6 7 2 2 2 1 2 2 4 9 2 4 8 3 2 2 2 2 4 3 2 3 2 2 2 1 1 2 4 2 3 11 4 3 1 2 1 2 4 2 3 1 2 2 2 1 5 10 14 3 5 3 4 8 3 2 3 2 9 9 3 0 3 4 2 6 6 3 6 7 5 5 3 3 2 1 1 4 6 4 2 1 2 2 2 31 17 13 8 8 6 18 2 3 11 38 59 6 9 3 3 2 1 1 1 2 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 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 3 0 2 4 2 5 8 12 23 100 25 7 5 3 3 3 2 2 1 2 1 1 2 2 2 1 1 2 1 1 2 11 11 7 25 6 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 87 s 1H | 79 79 m 2H | 75 75 m 2H | 74 73 m 4H | 73 73 m 1H | 70 69 m 2H | 69 68 m 2H | 51 50 d 2H J 9 | 45 44 p 1H J 46 | 39 39 s 2H | 38 37 ddd 2H J 57 84 130 | 35 34 ddd 2H J 58 85 130 | 23 22 dddd 2H J 45 57 84 129 | 21 20 dddd 2H J 46 58 84 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(/C(Br)=C/C2CCOCC2)ccc1Cl | ir: 2 2 1 1 4 2 6 8 3 3 1 5 2 2 3 3 2 1 0 3 2 1 0 3 8 3 0 1 2 4 0 2 2 0 1 9 16 47 57 2 4 4 6 1 1 1 1 1 2 3 2 3 5 26 48 16 4 2 2 1 2 1 7 6 5 3 9 5 5 2 3 13 5 1 1 2 5 7 2 2 2 1 11 4 2 4 12 12 2 2 7 8 2 2 1 1 1 1 2 3 1 1 1 1 1 4 2 2 16 6 3 2 1 4 3 2 1 2 3 6 2 2 1 5 9 11 20 2 18 5 9 2 2 5 1 5 9 54 91 4 4 3 3 1 18 18 3 2 6 26 15 3 2 3 7 6 3 4 2 22 9 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 6 2 2 2 2 2 4 6 3 0 14 26 23 100 16 3 2 2 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 76 d 1H J 82 | 75 74 d 1H J 82 | 66 66 dp 1H J 9 73 | 40 40 s 2H | 37 37 ddd 2H J 38 65 110 | 36 35 m 2H | 28 27 dp 1H J 59 73 | 21 20 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCNC(=O)C(=COC(F)F)c2ccc3c(c2)CCCC3)cc1O | ir: 1 1 4 3 1 3 1 1 0 1 1 1 1 0 0 0 0 1 1 0 0 1 1 0 1 1 1 4 1 1 2 1 0 0 1 1 1 1 1 1 2 3 4 10 3 2 1 0 0 0 1 0 1 2 2 1 2 1 1 2 2 2 1 1 2 1 1 2 2 2 1 0 1 6 4 1 1 4 4 3 1 1 2 0 0 0 0 1 1 5 1 1 2 3 5 1 1 1 2 1 2 1 0 0 1 0 1 0 1 0 1 1 1 1 1 1 2 1 2 1 1 1 0 1 1 1 1 1 1 1 1 4 2 0 0 0 0 0 0 0 0 0 1 2 3 4 4 2 3 1 2 5 5 3 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 2 2 1 9 18 5 3 1 1 1 2 1 100 1 0 1 1 0 0 0 0 0 0 0 0 1 1 3 3 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 t 1H J 49 | 73 72 m 2H | 71 71 dt 1H J 9 84 | 71 70 dt 1H J 9 20 | 68 67 m 2H | 66 65 m 2H | 60 59 s 1H | 38 38 s 2H | 35 34 q 2H J 53 | 28 27 m 7H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC1CCN(CCCl)CC1 | ir: 1 22 32 4 10 23 14 5 6 2 2 2 2 2 2 2 2 2 2 2 2 2 7 5 3 2 2 2 2 2 2 2 2 2 2 2 3 4 4 8 9 5 2 2 2 5 45 6 4 2 2 5 4 2 11 14 4 3 4 4 3 2 2 8 6 3 3 3 4 2 100 0 3 6 6 3 3 3 3 3 4 39 74 80 99 7 4 4 5 4 2 2 3 3 3 3 3 7 17 15 15 18 16 15 28 11 9 11 5 4 3 2 4 3 5 5 5 12 6 5 3 3 6 10 7 7 20 17 8 6 7 7 4 5 23 18 3 6 3 3 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 9 13 14 12 5 7 6 4 5 5 7 38 21 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 47 46 p 0H J 48 | 46 45 p 0H J 48 | 36 35 t 2H J 32 | 30 29 t 2H J 32 | 29 28 m 2H | 27 26 dddd 2H J 37 57 84 119 | 21 20 m 2H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COP(=O)(CC(=O)C(C)(C)C)OC | ir: 17 19 24 12 12 13 8 4 9 10 4 10 9 3 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 3 3 4 3 4 3 4 2 2 4 5 6 9 5 9 9 15 5 4 3 3 3 11 4 9 5 5 3 3 8 6 7 5 4 21 38 20 31 48 12 19 14 13 7 5 17 24 6 19 83 24 34 4 2 4 1 1 1 2 2 3 7 4 6 2 1 2 4 1 3 4 3 4 9 8 5 2 1 1 4 2 7 4 10 38 36 13 15 12 10 16 8 28 20 39 25 9 12 30 20 25 14 8 8 8 5 5 5 11 100 74 4 4 3 2 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 2 2 2 3 3 4 6 7 9 5 6 9 6 4 4 5 9 13 33 28 22 7 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 38 38 d 7H J 108 | 33 32 d 2H J 119 | 11 11 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)N1CC2CCN(C(=O)C(F)(F)F)CC21 | ir: 14 7 1 2 4 3 2 4 7 9 2 9 5 3 9 13 24 17 5 10 9 7 4 7 3 2 1 2 2 1 3 1 10 32 100 14 12 9 3 6 10 2 3 6 10 2 2 5 3 0 2 5 3 1 7 10 6 5 4 4 3 8 6 6 4 2 3 5 6 9 21 7 2 0 2 3 1 1 7 5 1 1 5 6 4 28 4 4 13 12 42 28 10 6 3 10 16 30 63 97 18 12 6 8 10 7 10 22 3 5 5 7 8 22 35 34 37 22 26 28 11 25 5 5 3 2 3 8 13 16 21 8 11 3 7 5 7 4 4 5 3 3 3 4 2 2 5 27 15 43 32 15 4 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 3 3 8 3 3 5 8 5 5 8 7 7 5 6 11 17 29 23 8 8 4 3 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 42 41 dt 1H J 26 50 | 40 39 m 2H | 38 38 dd 1H J 34 103 | 37 36 m 2H | 36 35 dd 1H J 34 103 | 23 23 qt 1H J 33 46 | 20 19 dddd 1H J 46 55 82 126 | 17 16 dddd 1H J 46 55 82 124 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1nc2c(OC)cccc2[nH]1 | ir: 2 3 4 3 3 5 5 5 3 5 4 5 0 3 7 4 32 26 6 14 9 14 35 45 22 17 9 7 2 3 3 3 2 3 2 2 2 3 10 32 11 5 3 4 3 19 100 53 25 10 6 8 12 11 5 2 3 13 5 2 4 6 3 2 3 3 15 13 11 11 5 6 7 6 4 5 12 10 11 8 5 5 3 1 2 3 1 1 3 4 1 2 8 4 4 2 3 2 1 2 7 5 2 2 10 10 39 4 12 6 6 7 40 21 0 2 3 3 1 3 5 3 2 5 4 2 1 3 5 2 1 2 4 9 15 21 21 6 4 3 5 2 9 11 25 42 15 9 5 2 17 12 5 1 1 3 2 1 5 13 18 19 2 2 3 2 2 3 2 0 2 3 1 0 2 3 2 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 3 1 0 1 3 1 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 1 2 2 1 1 3 3 1 2 3 3 1 3 4 3 1 2 4 7 5 9 12 36 17 11 8 6 1 4 4 3 3 4 4 2 1 3 3 1 1 2 3 2 2 5 15 17 6 15 85 91 69 19 13 3 1 3 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 90 90 s 1H | 74 73 dd 1H J 7 90 | 73 72 m 1H | 71 70 dd 1H J 7 88 | 44 44 s 2H | 41 41 s 3H | 35 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(CS(N)(=O)=O)OC(=O)c1ccccc1 | ir: 2 4 6 29 15 9 6 2 0 1 1 1 7 4 3 1 2 1 0 1 1 0 0 0 0 0 0 1 1 2 4 2 1 1 1 2 1 0 1 1 1 4 4 1 1 1 1 1 1 2 2 1 1 0 0 1 0 0 0 0 0 0 0 1 0 1 1 4 26 3 1 2 2 0 1 2 2 2 2 4 4 6 9 12 14 12 26 26 39 7 2 2 6 3 2 1 3 3 2 1 2 2 2 4 6 2 2 8 5 3 2 2 7 5 6 3 15 19 27 65 39 5 5 8 2 3 2 4 4 2 1 1 0 1 16 2 0 1 1 0 0 1 11 10 4 0 14 2 0 1 1 0 0 1 1 0 0 0 0 0 1 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 1 1 1 1 1 1 4 8 7 4 37 13 2 1 1 1 0 1 2 1 0 0 0 0 1 1 1 1 15 31 7 3 3 4 100 30 2 1 1 1 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; 1HNMR: 80 80 m 2H | 76 75 m 1H | 75 74 m 2H | 53 52 tt 1H J 73 84 | 36 35 dd 1H J 85 160 | 33 32 m 3H | 19 18 ddt 1H J 65 75 132 | 17 16 ddt 1H J 66 73 130 | 16 13 m 2H | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1 | ir: 1 2 4 14 26 7 3 3 2 6 57 14 2 3 1 4 2 4 4 3 2 1 3 1 2 1 2 8 6 2 2 1 1 1 1 0 1 7 1 0 1 1 1 1 2 2 2 2 1 2 3 8 9 2 2 20 3 4 3 0 4 2 4 3 7 2 4 2 6 2 1 0 1 0 0 1 1 1 0 0 1 1 0 1 4 11 1 4 9 10 15 7 2 5 7 6 13 27 4 5 6 5 4 17 7 3 1 1 2 1 1 1 2 5 2 3 5 5 33 17 25 14 22 5 4 3 4 9 5 6 3 12 4 2 1 3 6 9 2 3 2 3 4 13 92 18 18 2 3 4 11 80 4 7 2 1 2 0 0 1 1 0 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 1 0 0 0 1 1 1 1 1 1 2 2 1 2 3 4 3 2 0 1 7 6 11 32 26 10 100 8 2 1 2 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 ddt 1H J 8 17 121 | 71 70 ddt 1H J 9 18 84 | 69 68 dd 1H J 47 84 | 37 36 s 3H | 36 36 m 7H | 34 33 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)(C)NC(=O)c1ccc2c(c1OCCc1ccccc1)CCCC2 | ir: 6 11 10 4 3 5 5 4 3 6 2 3 2 3 4 5 2 3 2 3 2 1 0 3 1 2 3 3 7 7 23 14 6 8 11 28 13 13 6 23 41 14 33 75 29 13 5 0 18 6 3 4 2 2 5 3 4 3 2 3 1 2 4 16 11 4 3 5 23 3 3 5 2 3 4 11 5 2 3 2 1 1 2 2 3 5 65 11 5 11 4 10 2 3 4 5 11 13 5 9 4 2 3 2 0 1 2 1 3 6 6 5 6 5 7 8 8 8 7 4 6 17 4 3 4 4 6 4 6 11 9 6 4 5 7 15 4 6 9 52 16 4 42 62 23 33 32 5 4 4 9 8 5 3 7 17 2 1 1 1 5 7 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 1 1 1 1 0 1 0 1 1 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 0 1 1 1 2 1 3 4 3 1 4 2 4 6 1 2 3 4 4 14 29 11 14 100 34 4 5 4 2 0 2 2 2 0 1 1 2 2 3 2 0 1 3 3 2 6 14 34 54 17 6 3 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 d 1H J 84 | 75 74 s 1H | 73 72 m 3H | 72 71 dtdd 2H J 10 19 39 51 | 70 70 dt 1H J 9 86 | 42 42 t 2H J 59 | 37 37 s 2H | 30 29 tt 2H J 9 59 | 29 28 m 2H | 28 27 m 2H | 18 17 m 4H | 17 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1 | ir: 11 10 11 9 5 6 3 2 2 2 10 6 4 4 10 8 3 3 1 5 17 3 2 1 2 4 2 0 0 4 2 5 10 5 4 1 2 2 1 1 1 4 3 1 6 6 3 3 4 5 21 19 7 11 7 72 38 41 8 0 1 8 8 1 1 1 1 1 1 7 6 1 1 3 5 8 1 2 1 1 3 10 2 14 59 12 9 15 14 8 8 14 8 11 14 74 16 7 0 18 12 23 3 1 2 2 13 3 4 2 1 2 7 3 0 1 3 3 3 8 6 5 9 7 6 6 1 5 3 5 30 5 2 1 2 1 2 12 20 14 4 1 3 9 47 0 0 12 40 9 8 9 17 11 3 1 1 2 1 0 0 1 1 0 1 1 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 3 1 2 4 4 5 5 5 5 20 17 67 100 44 39 13 4 3 6 4 35 4 12 1 2 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 79 m 2H | 78 78 m 2H | 75 75 m 3H | 74 73 m 4H | 72 72 m 2H | 47 46 m 1H | 33 33 ddt 1H J 9 69 153 | 31 30 ddt 1H J 8 69 151 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC1CCCn2c1nc(C)c(CCCl)c2=O | ir: 6 7 3 29 7 4 3 4 3 2 2 5 3 3 3 5 4 11 4 7 4 7 7 7 6 3 3 5 9 12 8 5 5 3 9 10 5 5 4 4 4 8 47 48 8 7 4 5 17 32 9 4 9 3 6 6 4 3 3 5 4 6 6 3 3 6 27 10 3 6 11 3 3 3 3 7 6 2 2 2 2 4 3 2 2 2 2 4 2 2 2 3 4 3 3 2 3 2 5 7 27 11 7 3 4 4 8 5 5 7 14 19 19 10 16 9 8 8 16 10 11 13 8 16 22 21 19 10 3 5 6 14 5 3 3 3 2 4 2 3 5 4 21 8 100 5 3 3 7 61 4 2 2 3 3 0 2 25 23 8 3 1 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 3 5 5 3 4 5 5 7 7 7 3 7 6 7 19 27 17 8 6 4 3 3 3 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 57 57 t 1H J 50 | 41 40 m 2H | 38 37 t 2H J 30 | 29 29 tq 2H J 10 30 | 25 25 t 3H J 10 | 24 23 dddd 1H J 51 62 88 128 | 22 21 m 1H | 21 20 m 1H | 21 20 s 3H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](C)N=C=O | ir: 3 2 4 2 1 3 1 2 1 2 1 1 1 1 2 1 0 1 0 1 1 1 1 1 0 0 0 1 3 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 0 0 1 0 1 0 0 1 0 0 1 2 1 1 0 1 4 3 4 1 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 2 1 1 0 0 0 0 0 0 0 0 1 0 1 1 1 2 1 1 0 0 0 1 1 1 0 1 2 2 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 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 2 1 100 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 39 38 q 1H J 76 | 38 38 s 3H | 16 16 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC#CCOc1cc(C=O)ccc1OC | ir: 3 9 12 5 2 6 7 4 4 6 7 4 4 9 9 6 6 8 13 9 15 13 13 6 5 6 6 3 3 6 5 2 3 5 6 5 4 9 10 4 13 17 10 4 4 11 6 1 4 11 6 0 40 83 16 9 18 13 8 6 8 20 18 22 7 9 4 4 7 20 28 16 10 7 6 4 6 6 16 26 7 9 5 3 6 6 17 11 9 29 26 8 10 7 3 4 7 6 3 4 7 9 4 7 41 24 4 5 5 4 3 5 9 10 4 7 9 8 5 6 9 8 6 9 17 10 9 7 9 3 3 5 6 3 2 5 6 3 4 7 7 17 29 24 7 12 13 8 6 2 6 21 21 4 6 11 9 2 3 5 4 2 4 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 4 2 4 5 2 2 4 5 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 6 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 3 5 4 2 3 5 4 3 4 8 12 3 5 6 6 3 4 8 5 2 6 10 6 8 24 17 16 100 30 5 7 3 5 5 4 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5; 1HNMR: 99 99 s 1H | 76 76 dd 1H J 20 87 | 75 74 d 1H J 18 | 70 70 d 1H J 87 | 49 48 t 2H J 25 | 39 38 s 2H | 23 22 qt 2H J 25 80 | 12 11 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc2c1=O | ir: 1 3 2 3 1 3 2 1 0 2 2 2 1 1 2 1 1 7 7 3 1 2 1 0 1 5 2 1 1 7 9 8 4 3 2 1 1 4 3 3 8 18 37 8 4 2 3 3 14 8 4 6 3 2 3 4 4 4 10 2 2 3 1 1 3 4 2 3 2 3 16 1 2 2 4 8 5 3 3 2 2 7 3 1 2 1 5 5 4 20 1 1 2 2 2 1 2 3 1 5 2 1 0 1 1 3 2 1 2 1 0 2 3 1 1 2 4 4 1 2 4 6 2 4 5 7 2 5 7 17 3 4 5 1 0 5 2 2 8 7 8 14 7 3 2 3 2 3 6 31 26 5 11 100 6 2 2 4 1 1 6 14 12 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 0 1 2 1 0 1 1 1 1 1 2 1 0 2 3 2 2 12 11 16 30 34 3 7 8 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 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; 1HNMR: 86 86 t 1H J 9 | 83 82 dd 1H J 16 83 | 76 74 m 8H | 74 73 m 3H | 73 72 dd 1H J 14 75 | 53 53 q 2H J 9 | 43 42 q 2H J 71 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c[nH]c2nc(N3CCN(C(C)=O)CC3)c(F)cc2c1=O | ir: 3 6 7 3 2 1 3 1 2 2 1 1 2 1 1 3 3 3 2 2 7 10 17 32 11 6 8 6 2 1 1 1 1 3 4 5 9 1 1 2 3 11 40 42 8 3 4 4 21 87 87 12 2 0 2 4 3 1 2 6 1 1 1 6 3 2 1 1 4 10 7 3 2 2 2 5 1 0 1 1 1 5 6 4 1 1 2 3 1 2 4 5 11 5 11 17 3 3 4 2 4 11 11 4 1 1 22 12 8 8 10 2 1 3 4 2 1 3 4 2 2 3 34 14 5 4 1 2 3 3 2 44 16 2 2 8 8 2 5 11 1 0 2 29 13 4 3 33 20 59 100 4 44 34 2 1 1 1 1 3 16 5 10 7 2 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 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 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 5 14 9 2 2 5 7 4 2 1 0 1 1 0 0 0 1 1 1 1 1 0 1 2 1 1 1 4 2 1 14 40 52 33 29 3 3 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 87 m 2H | 81 81 d 1H J 121 | 43 42 q 2H J 71 | 37 36 m 4H | 34 34 m 4H | 21 21 s 2H | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCCO)ccc1N | ir: 9 20 54 26 17 12 14 12 8 14 6 9 6 6 7 8 7 7 5 4 5 5 7 5 7 10 7 7 4 8 8 6 5 7 11 4 7 4 5 5 4 5 5 4 4 5 4 4 4 6 5 4 6 9 9 10 10 4 6 5 5 6 5 4 6 9 9 13 9 8 8 4 6 5 4 5 11 7 7 6 5 5 5 12 18 50 46 68 18 19 11 18 16 10 7 6 4 5 4 4 11 6 4 4 4 3 3 4 5 4 3 4 4 4 4 5 6 6 5 4 4 4 4 4 4 4 4 4 4 4 3 3 4 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 4 9 4 12 12 18 26 73 91 43 8 6 4 7 8 6 3 6 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 3 4 3 2 3 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 3 3 2 3 3 3 2 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 4 4 4 4 4 6 5 4 5 6 4 4 5 4 2 3 4 5 3 3 5 4 3 5 7 5 3 4 8 8 7 9 17 16 17 23 16 8 0 10 26 61 83 100 59 12 15 4 1 5 5 4 74 69 17 3 2 4 4 3 3 7 9 87 82 91 52 26 5 5 4 3 4 4 4 3 4 4 5 3 5 4 4 4 3 3 3 3 4 4 3 3 3 3 3 3 3 4 4 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; 1HNMR: 69 68 d 1H J 87 | 67 67 dd 1H J 22 86 | 66 66 m 1H | 43 43 s 2H | 41 40 t 2H J 47 | 38 37 dt 2H J 47 62 | 33 32 t 1H J 62 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1nc(Cl)ccc1Oc1ccccc1 | ir: 21 13 20 9 8 2 3 33 19 14 3 4 2 2 4 2 4 2 2 3 3 2 3 3 3 3 1 4 6 7 10 6 3 3 5 4 20 2 18 59 53 23 15 11 9 4 4 2 2 3 3 3 2 17 31 2 2 3 2 1 1 1 1 2 6 4 10 78 12 3 4 2 2 2 2 2 2 3 10 2 4 1 12 19 52 15 26 29 72 23 7 6 5 4 4 1 3 5 2 2 2 6 1 1 1 1 1 1 1 2 6 1 1 1 1 1 1 2 2 1 0 1 16 5 2 6 4 1 0 1 2 1 4 3 21 100 67 7 1 3 6 13 11 36 12 8 9 4 2 8 18 26 7 2 4 3 5 5 4 3 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 3 1 3 3 8 12 30 44 76 44 8 15 8 2 4 19 51 3 6 2 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 d 1H J 86 | 73 72 m 2H | 72 72 d 1H J 86 | 70 69 m 2H | 70 69 m 1H | 48 48 d 2H J 57 | 35 35 t 1H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C(=O)O)cccc1C(C)C | ir: 1 1 1 1 1 0 0 1 1 2 4 2 1 6 1 4 7 9 8 6 1 39 100 40 3 16 4 3 3 1 1 1 0 0 0 1 1 4 2 1 1 0 0 0 0 1 1 6 7 3 1 1 0 0 0 0 1 0 1 1 0 0 1 1 1 0 1 2 1 1 2 2 2 3 5 4 20 24 4 1 5 9 5 2 1 1 3 7 5 6 2 2 2 4 3 2 5 3 1 1 0 1 0 0 1 0 1 0 0 1 1 1 2 2 1 5 7 2 2 2 2 1 2 1 2 4 1 1 1 1 1 1 1 1 1 0 1 1 1 7 8 1 2 3 6 20 16 3 1 4 1 1 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 4 3 4 5 19 12 2 1 0 0 0 0 1 1 6 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 12 81 | 73 73 dt 1H J 9 83 | 72 71 m 1H | 32 31 m 1H | 25 24 s 2H | 13 13 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@H](CC1CCCCC1)CN1CCN(c2nc3ccccc3s2)CC1 | ir: 13 5 3 5 5 20 22 28 3 18 6 8 3 5 6 6 4 4 2 2 1 1 4 1 1 6 5 1 4 5 3 3 4 3 5 0 2 7 5 2 8 47 100 32 12 8 5 10 15 4 8 8 6 10 9 2 11 11 4 9 10 17 18 25 25 20 45 6 8 9 9 16 16 20 20 6 20 16 11 83 65 39 21 30 36 11 7 6 4 4 5 4 3 2 4 4 3 4 7 8 13 11 13 18 9 8 5 3 6 10 9 19 10 11 18 7 26 37 82 24 15 10 9 5 8 3 10 26 45 22 52 48 43 50 26 46 47 9 13 10 8 10 33 12 1 6 4 0 19 2 1 2 1 1 1 2 1 0 5 7 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 4 5 2 5 8 5 3 5 6 5 12 15 5 6 36 28 25 5 4 3 1 2 3 2 1 5 10 20 54 56 22 18 25 16 20 6 75 91 11 7 5 1 0 2 3 0 0 2 2 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 77 77 dd 1H J 14 72 | 77 76 dd 1H J 15 74 | 73 72 td 1H J 14 73 | 71 71 td 1H J 13 75 | 37 35 m 4H | 30 29 pt 1H J 45 70 | 29 28 m 2H | 28 27 m 3H | 26 25 dd 1H J 44 125 | 17 16 m 2H | 16 16 d 2H J 70 | 15 13 m 10H | 12 11 ddt 2H J 63 86 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](NC(=O)C1CC(=O)c2cc(F)ccc2O1)c1ccc(Cl)cc1 | ir: 5 4 1 1 4 2 1 2 1 4 2 3 7 31 2 3 6 10 5 2 2 3 4 4 2 7 3 5 5 4 2 5 4 6 7 6 6 4 7 30 30 4 10 9 4 7 6 10 3 7 4 4 5 29 37 24 7 6 13 2 1 1 1 1 1 3 7 5 10 5 2 2 5 6 2 2 2 2 1 2 2 1 1 2 1 1 3 6 1 2 8 3 10 7 2 4 2 1 2 2 1 1 2 4 2 2 2 1 1 5 12 5 4 3 7 7 4 5 3 7 20 6 3 5 6 4 4 22 5 6 3 1 1 2 3 2 10 8 2 2 1 4 14 43 27 40 81 100 10 3 4 12 7 10 4 1 2 2 1 0 1 2 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 1 1 2 2 3 3 5 3 3 5 6 22 11 18 70 20 5 10 2 2 2 2 1 1 1 1 1 1 2 3 1 2 2 2 3 4 4 7 8 33 13 4 3 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0 0 1 0 0; 1HNMR: 74 74 dd 1H J 27 122 | 73 73 m 2H | 73 72 m 2H | 72 71 ddd 1H J 27 86 101 | 71 71 m 2H | 54 54 t 1H J 57 | 51 51 m 1H | 35 34 dd 1H J 57 172 | 33 32 dd 1H J 57 172 | 15 15 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)N1CCCC(n2cc(Cl)nc(Cl)c2=O)C1 | ir: 24 23 19 9 25 13 15 14 5 5 6 14 52 23 12 8 4 9 7 4 7 5 5 4 7 7 7 5 7 23 36 3 8 4 2 3 4 6 19 42 71 1 8 5 10 15 7 4 7 15 3 2 2 1 3 3 4 5 3 2 7 12 29 12 9 10 3 28 16 10 2 3 3 6 5 4 6 7 12 9 1 1 2 2 1 1 5 3 5 17 7 4 3 5 30 36 36 19 15 9 4 3 4 3 20 13 3 2 1 6 5 22 4 3 4 5 5 6 18 16 8 17 15 14 10 8 9 6 2 2 14 10 42 25 82 100 20 8 5 11 11 7 12 48 17 3 7 3 2 1 20 52 38 8 2 1 1 2 1 1 3 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 3 2 1 3 8 4 5 3 5 5 6 3 10 59 13 23 86 19 43 19 11 5 3 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 d 4H J 43 | 73 73 m 1H | 65 64 d 1H J 18 | 52 51 s 2H | 40 39 ttd 1H J 18 56 73 | 39 38 dd 1H J 56 109 | 36 36 dd 1H J 56 109 | 36 35 ddd 1H J 37 64 122 | 34 33 ddd 1H J 38 64 122 | 21 20 dddd 1H J 62 73 86 123 | 19 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cn1c(C)c(Cc2sccc2S(=O)(=O)c2ccccc2)c2cc(Cl)ccc21 | ir: 16 6 16 9 5 9 12 8 3 15 20 11 23 20 20 10 17 8 18 10 7 10 21 37 29 13 14 8 6 13 57 11 12 10 13 7 8 22 12 7 100 14 9 9 8 15 36 8 10 11 8 4 8 17 36 0 8 12 10 9 9 20 12 10 17 37 22 27 25 18 11 14 11 9 9 18 12 12 8 6 8 10 7 42 58 23 22 27 9 10 7 8 13 11 6 9 12 13 13 9 15 8 10 10 10 7 3 7 18 16 16 8 11 7 3 8 12 15 12 14 73 20 8 16 15 12 6 11 11 12 5 13 64 9 62 48 9 6 8 9 11 14 82 29 46 14 14 12 17 6 6 24 21 13 8 9 7 6 6 9 7 4 6 9 7 3 6 9 6 3 6 9 6 3 6 9 6 3 7 9 6 4 7 9 5 4 7 8 5 4 7 8 5 4 7 8 5 5 8 8 5 5 8 7 4 5 8 7 5 5 8 7 4 5 8 7 4 6 8 7 4 6 9 6 3 6 9 6 3 6 9 6 4 6 9 6 4 7 8 6 4 7 8 5 4 7 8 5 4 7 8 5 4 7 8 5 5 8 8 5 5 8 8 4 5 8 8 4 5 9 9 6 7 10 8 5 8 11 7 6 8 13 19 16 24 23 54 93 20 32 41 7 9 11 7 6 10 9 6 4 7 8 6 5 7 8 5 5 7 8 5 5 7 7 5 5 8 7 5 5 8 7 5 5 8 7 4 5 8 7 4 6 8 6 4 6 8 6 4 6 8 6 4 6 8 6 4 6 8 6 4 6 8 6 4 7 8 6 4 7 8 5 5 7 7 5 5 7 7 5 5 7 7 5 5 7 7 5 5 7 7 5 5 8 7 5 6 8 6 4 6 8 6 4 6 8 6 4 6 8; 1HNMR: 79 79 m 2H | 79 78 ddt 1H J 13 73 88 | 77 77 m 2H | 75 75 d 1H J 68 | 74 73 d 1H J 68 | 73 72 dd 1H J 26 81 | 72 71 d 1H J 25 | 71 70 d 1H J 82 | 49 48 s 2H | 44 43 s 2H | 38 37 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(OC)c1cc(OCc2ccccc2)ccc1Br | ir: 0 3 2 2 0 2 6 6 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 3 1 2 8 5 3 3 2 2 0 1 4 7 11 100 10 2 1 2 2 1 1 1 2 3 27 35 19 13 1 2 2 2 7 1 3 1 1 2 8 5 92 3 5 3 5 3 2 2 4 1 2 6 4 3 6 2 1 1 2 2 3 6 4 4 3 3 1 2 1 1 2 2 2 1 1 1 1 2 1 0 2 1 1 1 1 2 2 2 2 3 3 3 2 5 3 3 4 3 1 3 2 3 2 0 1 2 1 1 20 3 1 4 6 2 2 3 9 2 5 3 2 13 8 3 24 7 8 2 1 1 1 1 1 1 5 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 14 23 52 65 21 12 3 3 2 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 75 d 1H J 93 | 74 73 m 4H | 73 73 m 1H | 70 70 dd 1H J 7 22 | 69 69 dd 1H J 22 92 | 54 54 tt 1H J 11 19 | 51 50 t 2H J 9 | 34 34 d 6H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1([C@H]2CN(C(=O)OCc3ccccc3)CC2(F)F)CC1 | ir: 2 5 3 3 15 9 8 6 4 5 4 3 2 1 3 1 1 1 1 3 3 4 1 3 2 1 1 2 8 5 16 28 10 6 9 7 5 8 5 4 14 4 5 4 2 1 2 1 1 1 3 3 2 2 1 1 2 1 1 1 1 2 2 4 2 1 1 1 2 2 1 16 1 1 1 1 1 1 2 1 1 3 2 1 1 3 1 1 8 7 3 2 1 1 5 2 3 7 4 2 1 1 1 1 2 1 4 10 2 2 3 3 11 34 5 4 4 3 13 3 3 4 9 6 4 3 4 3 4 3 6 8 4 3 5 20 3 2 3 1 1 2 3 14 1 100 15 4 6 24 12 15 3 5 2 2 2 2 1 3 1 0 2 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 2 2 2 1 1 1 3 2 2 1 2 2 6 3 5 17 16 8 44 8 5 3 10 6 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 2 3 14 49 7 10 5 1 1 1 1 1 0 0 1 1 1 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 73 m 6H | 53 52 s 1H | 52 51 s 2H | 42 40 m 2H | 37 37 m 1H | 35 34 ddt 1H J 28 45 119 | 27 26 tddd 1H J 18 25 43 71 | 18 17 m 2H | 15 15 m 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)CC1CC(C=C(Br)Br)C1 | ir: 5 10 1 2 4 4 1 3 6 2 2 3 5 3 3 6 5 6 2 4 3 2 1 3 3 2 1 3 3 1 1 3 2 1 1 3 2 1 1 3 4 1 2 4 6 3 7 4 3 2 3 6 4 3 2 4 3 19 8 7 7 6 52 64 29 9 14 28 18 6 5 4 6 7 6 8 18 6 5 5 3 3 4 4 4 3 10 10 14 4 4 4 1 3 5 7 4 11 28 20 22 18 26 19 3 17 20 12 9 29 11 10 9 10 39 44 13 26 38 25 11 10 15 4 8 8 6 16 38 12 8 8 11 17 14 9 7 6 4 2 2 3 3 1 2 3 3 1 2 3 2 1 4 8 35 1 2 3 2 0 1 3 2 0 2 3 2 0 2 3 2 1 2 3 2 0 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 2 2 0 2 3 1 0 2 3 2 0 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 3 3 1 1 2 2 1 2 4 3 2 4 5 13 1 10 11 9 18 9 11 21 31 81 89 44 40 100 65 26 8 4 3 3 4 3 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1; 1HNMR: 64 64 dp 1H J 9 52 | 27 26 pd 1H J 51 63 | 20 20 dtd 2H J 9 68 113 | 17 16 p 1H J 69 | 16 15 dtd 2H J 9 66 113 | 15 13 m 5H | 12 11 m 2H | 9 8 td 6H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccnc(Cc2ccccc2F)c1 | ir: 3 4 3 3 7 6 8 3 2 3 4 3 3 4 4 3 14 56 29 3 3 3 0 2 2 4 1 1 2 4 1 2 2 5 2 3 2 3 4 6 15 3 14 44 6 6 3 1 2 2 1 2 1 1 1 1 1 1 1 1 3 5 7 2 4 3 1 1 13 13 3 1 2 8 4 7 1 1 1 1 4 3 2 2 2 2 1 1 2 6 9 4 4 4 4 2 2 1 1 1 3 2 1 1 1 1 2 2 1 1 1 1 5 5 2 33 5 3 4 3 3 2 4 5 5 5 3 7 27 2 3 1 1 1 2 5 8 21 4 3 2 7 28 30 35 1 1 10 43 7 5 1 1 2 2 1 1 1 3 2 4 9 20 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 2 2 1 1 1 4 3 7 13 14 29 100 25 13 6 4 2 1 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 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; 1HNMR: 86 85 d 1H J 48 | 78 78 dd 1H J 22 48 | 77 77 dt 1H J 9 20 | 75 74 dddd 1H J 8 17 35 94 | 73 72 m 1H | 72 71 m 2H | 42 42 dt 2H J 8 24 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc2c(c1)CCC2=O)c1ccc(-c2ccccc2)cc1 | ir: 3 3 2 6 1 2 1 1 1 2 4 1 2 2 2 2 1 2 3 7 14 9 2 2 2 1 2 2 3 3 8 4 4 3 2 2 2 6 6 59 28 100 15 3 1 4 4 8 11 7 2 3 2 5 10 6 5 4 2 0 3 4 4 12 3 2 2 5 4 19 5 2 1 1 2 1 2 4 2 1 1 1 1 1 1 1 8 2 4 5 2 1 1 3 4 2 1 3 1 1 1 2 3 6 3 3 5 1 2 1 1 4 8 9 1 3 4 2 3 13 2 1 3 4 3 5 2 3 3 2 1 1 2 1 8 5 7 5 1 2 16 79 14 5 4 5 4 3 6 5 8 18 6 7 14 10 6 3 2 2 2 1 4 16 8 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 1 1 1 3 9 8 4 26 42 48 15 9 6 3 4 3 1 1 2 2 1 1 1 1 1 1 1 2 3 2 6 9 14 10 8 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; 1HNMR: 96 96 s 1H | 81 81 m 2H | 78 77 m 2H | 77 76 d 1H J 90 | 76 76 m 3H | 75 74 m 2H | 74 73 m 2H | 31 30 td 2H J 9 64 | 26 26 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CC(=O)c2ccc(OC)cc2O)cc1 | ir: 5 7 6 11 11 6 3 5 6 3 4 5 6 24 21 9 5 2 5 6 9 12 2 4 4 2 2 4 4 2 3 11 6 4 2 7 10 6 5 4 5 9 13 7 5 2 3 1 4 3 3 7 5 5 30 25 13 21 9 5 2 2 1 2 6 7 24 18 11 13 9 3 3 1 3 3 3 4 12 5 9 66 42 23 10 2 4 5 4 4 4 19 9 2 3 3 2 4 5 7 2 4 3 4 3 2 2 2 1 1 1 1 2 2 3 18 4 14 2 6 5 7 7 13 6 10 3 8 12 21 7 3 1 3 2 6 14 6 2 1 1 3 7 25 7 2 2 2 5 8 15 43 19 13 13 3 2 2 1 0 1 3 38 8 2 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 1 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 2 4 1 1 1 3 3 2 5 13 12 65 100 40 10 5 3 3 1 10 21 6 2 1 2 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 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 78 78 m 2H | 78 77 d 1H J 86 | 76 75 dp 2H J 9 80 | 67 67 dd 1H J 22 86 | 65 65 d 1H J 22 | 42 42 d 2H J 9 | 39 39 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(F)cc2)c1=O | ir: 2 8 6 4 7 2 2 2 2 3 1 4 1 8 27 3 1 3 15 2 4 19 3 2 11 3 3 1 2 5 1 1 1 5 3 0 10 1 1 1 4 5 1 1 5 1 1 1 2 24 2 4 8 11 49 100 20 16 16 3 2 10 3 5 5 97 9 4 3 3 1 1 1 2 1 3 3 2 1 6 3 3 11 25 44 8 12 13 30 29 9 32 13 4 3 1 2 3 1 7 2 3 1 28 70 34 2 4 15 6 3 1 2 2 1 2 1 3 18 8 4 13 11 18 3 12 6 25 5 2 1 3 2 1 0 2 4 5 1 5 52 2 2 2 1 3 4 12 40 37 2 8 15 4 2 7 6 1 19 2 1 1 2 5 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 4 7 2 1 1 1 1 1 2 2 2 9 10 18 17 57 16 26 39 16 8 4 4 2 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 83 s 1H | 81 80 m 2H | 79 78 m 2H | 78 77 m 2H | 72 71 m 2H | 39 39 d 2H J 55 | 33 32 s 2H | 19 18 dtt 1H J 53 73 146 | 10 9 d 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc(OCC(O)CN(C)C)c(NC(C)=O)c1 | ir: 19 7 6 5 1 3 11 1 1 1 1 2 1 2 5 3 2 1 2 1 1 1 1 1 0 1 1 1 1 1 3 2 8 9 10 7 4 3 3 2 6 3 3 1 1 2 2 1 1 1 2 2 2 2 2 6 6 4 1 0 0 1 1 2 3 1 2 8 8 11 9 7 2 1 1 1 1 1 2 1 1 0 1 1 1 3 7 16 11 10 6 2 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 7 1 2 0 1 1 0 1 1 1 1 2 2 2 2 2 1 1 0 0 1 1 1 1 1 0 1 1 1 2 6 5 1 1 1 1 6 5 24 10 3 5 13 8 1 3 4 3 8 9 2 1 0 1 0 1 2 12 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 0 1 0 1 1 1 1 5 3 2 15 18 4 1 1 1 2 9 100 4 0 1 1 0 0 0 1 0 1 2 1 3 16 40 29 14 3 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 96 s 1H | 91 91 s 1H | 74 73 dd 1H J 21 87 | 73 72 d 1H J 22 | 70 69 d 1H J 87 | 42 41 dd 1H J 49 117 | 41 40 m 1H | 40 39 dd 1H J 50 116 | 34 34 d 1H J 57 | 28 28 dd 1H J 55 117 | 26 26 dd 1H J 55 117 | 24 23 s 5H | 22 21 d 5H J 110 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cccc(Oc2cc(=O)[nH]c3ccccc23)c1 | ir: 3 13 5 3 6 3 6 5 10 3 5 13 2 2 4 3 3 3 4 12 20 7 3 3 3 3 2 2 3 1 6 4 3 4 12 4 3 4 3 27 8 10 40 48 6 7 6 16 9 1 5 3 2 3 2 1 3 5 3 1 3 3 2 1 3 11 20 23 11 11 3 2 1 1 4 4 4 1 2 3 5 13 14 11 4 3 1 1 1 1 0 1 2 32 3 11 3 1 1 1 1 11 2 2 2 1 3 12 15 4 1 2 3 3 0 1 3 6 2 1 1 1 1 1 2 2 1 5 4 10 1 1 1 1 0 1 1 1 2 2 7 3 10 7 2 1 1 1 1 2 2 3 20 44 13 7 14 41 12 28 13 7 15 20 45 59 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 2 2 5 2 0 11 100 40 27 9 3 3 2 2 1 1 2 1 1 2 1 1 2 7 5 8 3 2 3 15 9 12 5 20 6 15 52 59 6 4 5 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 dd 1H J 16 81 | 77 76 td 1H J 15 79 | 75 74 dd 1H J 15 80 | 73 73 td 1H J 14 80 | 72 71 t 1H J 81 | 68 67 ddd 1H J 11 21 82 | 65 64 ddd 1H J 11 21 77 | 64 64 t 1H J 21 | 60 60 s 1H | 40 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccsc1C(=O)O)c1cc(F)c(Cl)cc1F | ir: 2 1 0 1 1 2 5 4 1 1 1 1 3 7 5 1 0 1 1 1 1 1 1 4 11 39 20 6 6 2 1 1 1 1 1 0 1 2 1 1 1 2 2 4 7 5 2 0 1 2 2 1 3 7 9 8 69 80 25 13 3 0 1 3 3 2 1 3 9 5 2 16 10 8 1 1 2 2 7 58 2 2 2 1 1 1 2 1 0 0 1 1 1 2 2 3 2 2 1 1 0 1 1 1 1 4 2 1 1 1 1 1 1 1 3 35 4 2 1 2 1 1 2 10 1 3 2 1 1 0 0 1 5 2 6 50 1 2 2 0 0 3 5 1 0 1 1 0 1 1 1 2 22 8 14 13 4 2 3 42 3 5 21 3 1 1 0 0 0 1 0 0 0 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 1 1 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 1 9 16 6 11 16 5 2 2 2 2 16 100 74 2 1 1 1 0 1 1 1 1 2 2 11 14 10 4 5 8 4 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 55 | 77 76 dd 1H J 47 122 | 75 74 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2CCc3cc(O)ccc3C2)c(NCCO)c1 | ir: 16 10 0 10 10 9 9 9 13 10 12 12 4 5 8 3 5 5 10 5 5 7 8 5 5 7 6 3 2 1 1 2 5 3 2 4 6 6 3 4 4 3 4 3 1 2 2 1 1 7 4 5 14 14 7 9 8 2 2 2 2 2 3 7 3 1 13 7 13 8 5 2 3 3 3 4 2 2 6 11 42 14 24 8 6 18 67 90 23 27 7 7 16 9 2 2 1 2 1 1 3 3 6 9 3 3 1 2 4 4 1 3 4 2 1 1 2 3 1 2 4 5 5 3 6 4 2 2 2 1 1 1 2 2 1 3 13 15 3 2 3 3 7 2 1 1 2 3 6 11 10 4 8 31 4 25 9 8 2 1 1 3 3 6 8 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 1 2 1 3 2 1 4 4 11 5 7 58 23 5 4 3 3 7 5 100 54 16 3 2 1 1 1 2 2 2 3 3 3 4 6 15 38 14 5 2 3 3 4 3 2 1 1 1 1 1 1 1 1 1 0 1 1 0 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 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; 1HNMR: 71 71 dd 1H J 6 84 | 70 69 dt 1H J 9 87 | 67 66 dd 1H J 22 86 | 66 65 dd 1H J 22 84 | 65 65 dt 1H J 9 20 | 64 64 d 1H J 21 | 62 62 t 1H J 53 | 53 53 s 1H | 41 40 t 1H J 55 | 38 38 s 2H | 37 36 dt 2H J 45 55 | 35 34 dt 2H J 46 54 | 33 33 m 1H | 32 31 ddd 1H J 8 66 148 | 30 29 m 2H | 29 28 dddd 1H J 9 59 84 144 | 22 21 ddt 1H J 59 84 134 | 19 18 ddt 1H J 60 82 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ncc2c(C#Cc3cc(N)ccc3F)cncc21 | ir: 7 6 7 4 5 2 4 5 5 2 2 1 2 2 1 1 3 6 1 1 2 1 1 1 1 1 1 1 4 2 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 9 1 2 1 1 0 1 1 1 1 1 1 1 2 4 1 1 0 1 1 1 3 1 1 1 3 7 2 1 1 1 0 1 1 3 1 1 0 1 1 0 1 3 7 5 1 0 1 1 1 1 1 4 1 0 2 1 1 4 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 7 31 10 10 2 0 1 1 5 21 2 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 3 3 4 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 2 34 27 7 2 1 1 0 1 1 0 0 5 81 100 8 1 0 2 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 1 1 1 2 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 89 89 d 1H J 17 | 88 87 d 1H J 17 | 82 82 s 1H | 71 70 dd 1H J 80 101 | 70 69 dd 1H J 21 32 | 68 68 ddd 1H J 22 37 79 | 47 46 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1c(Cl)ccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c1O | ir: 3 4 3 4 11 1 4 8 2 7 2 6 8 35 29 49 46 13 9 38 8 10 48 3 6 10 2 12 10 25 7 11 12 11 4 2 2 4 2 2 2 4 9 67 11 3 3 2 2 3 1 1 1 4 13 1 2 1 1 1 1 3 4 2 2 2 4 3 2 8 2 2 2 6 4 19 7 2 3 3 8 7 8 6 3 7 2 3 2 2 1 1 2 1 2 11 21 3 2 2 3 6 7 1 2 2 7 1 2 1 1 1 1 1 4 3 2 5 0 1 2 1 9 1 2 0 0 7 3 20 2 2 1 1 0 2 3 15 2 1 1 4 2 14 2 2 26 12 3 2 1 4 2 0 16 30 4 28 15 3 4 4 2 1 1 6 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 8 14 16 2 4 2 3 3 3 3 9 2 2 1 3 1 3 2 2 24 1 1 2 4 4 11 46 29 10 4 3 5 100 12 3 2 1 2 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 77 s 1H | 76 75 d 1H J 82 | 75 75 dd 1H J 14 77 | 75 75 s 1H | 75 74 dd 1H J 14 83 | 72 72 td 1H J 13 74 | 71 71 s 2H | 69 69 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(=O)c2cccc(Br)c2o1 | ir: 8 5 2 5 8 3 0 4 8 7 8 5 8 5 4 5 6 3 1 5 6 2 1 28 29 4 15 7 5 3 4 5 5 2 2 6 5 2 2 7 7 100 6 6 4 3 4 9 6 9 3 6 5 2 4 6 4 1 4 6 3 0 6 11 5 6 68 62 6 5 5 7 5 5 5 5 3 3 4 5 3 3 5 24 3 3 4 7 4 3 5 5 2 3 5 4 2 3 5 4 2 3 5 5 4 3 5 4 2 3 5 4 3 9 12 20 25 9 3 6 1 8 21 28 9 7 5 3 5 16 6 3 3 37 6 3 2 6 50 12 11 9 4 2 3 5 53 10 2 8 6 2 3 5 8 10 4 5 5 2 4 9 9 2 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 6 5 2 4 5 5 3 5 13 8 3 8 29 16 7 20 9 5 4 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 81 80 dd 1H J 14 81 | 77 77 dd 1H J 15 82 | 73 72 m 1H | 68 68 s 1H | 42 41 q 2H J 71 | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(COc1ccc(O)c(C(N)=O)c1)NCC(O)COc1ccccc1C#N | ir: 3 4 1 2 2 4 3 2 3 3 6 8 9 2 4 3 1 9 20 15 4 6 8 2 9 5 1 2 3 6 5 16 3 1 2 6 5 2 4 4 7 13 34 25 14 6 8 6 9 5 2 1 8 12 13 3 6 2 2 2 1 5 4 7 4 1 9 2 13 7 9 10 8 5 4 4 7 3 6 51 32 4 5 5 7 3 9 27 9 8 20 3 2 2 1 2 3 2 1 1 1 2 1 3 1 3 2 2 1 1 1 1 2 5 6 7 4 9 2 5 4 1 2 3 1 1 2 2 4 7 4 2 4 4 3 5 10 9 1 2 6 7 3 1 1 1 1 16 51 5 3 5 22 6 5 3 2 3 93 3 1 3 1 2 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 2 1 1 1 1 1 2 1 1 4 6 16 54 23 5 5 2 2 2 5 7 15 5 1 3 1 2 2 3 2 100 15 40 7 2 1 2 1 1 1 1 2 10 55 43 3 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 dd 1H J 14 65 | 76 75 s 2H | 75 74 ddd 1H J 15 66 79 | 73 73 m 2H | 71 70 dd 1H J 12 79 | 70 69 d 1H J 93 | 68 68 dd 1H J 27 93 | 42 42 dd 1H J 44 125 | 41 40 m 2H | 40 40 s 2H | 40 39 m 2H | 31 30 ddd 1H J 48 71 133 | 28 27 ddd 1H J 48 71 133 | 14 13 s 3H | 13 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNCC(O)C(F)(F)F)cc1 | ir: 2 2 3 5 3 3 3 6 3 4 8 6 2 5 3 7 6 4 3 3 3 3 2 2 1 1 2 2 1 1 2 2 1 2 3 5 3 2 4 1 2 1 2 5 5 7 7 3 3 2 3 5 5 7 8 8 4 3 9 12 4 2 2 2 2 3 2 1 2 3 1 2 2 4 6 7 2 1 2 2 2 2 1 1 3 8 9 14 12 9 8 3 3 3 2 1 2 5 6 5 2 4 5 3 2 2 5 9 25 14 5 4 7 3 2 2 1 1 3 2 2 2 2 2 1 2 3 2 2 2 1 2 1 2 2 6 1 1 2 1 1 1 1 1 1 1 2 2 8 3 2 1 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 3 5 8 8 4 2 0 2 5 4 100 21 0 3 2 1 1 2 2 2 4 8 16 12 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 dt 2H J 9 84 | 69 68 m 2H | 48 47 m 1H | 44 42 m 2H | 40 39 m 2H | 38 38 s 2H | 32 31 m 1H | 30 29 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(OC(F)F)cc(C(=O)OC)c1 | ir: 25 44 49 20 13 11 6 9 12 3 7 5 7 2 4 2 2 10 15 5 2 8 7 3 4 3 4 4 2 4 9 21 21 7 2 1 1 2 1 1 1 2 2 0 1 2 1 1 1 3 3 2 2 6 6 3 3 3 11 12 7 3 8 42 49 11 24 41 30 24 6 7 16 18 88 100 63 14 0 0 3 3 1 0 2 2 1 1 2 2 0 1 2 2 0 1 2 2 1 1 2 2 2 6 42 15 1 2 3 2 0 2 3 7 3 40 56 28 15 16 14 8 4 3 7 10 15 15 10 25 4 2 3 1 0 2 3 1 1 3 3 3 5 26 20 33 5 4 34 15 1 3 5 7 5 3 2 0 1 2 2 1 5 2 1 0 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 3 1 1 2 2 1 2 2 2 1 2 6 5 6 11 5 20 37 94 14 4 4 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 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 2 1 0 1 2; 1HNMR: 83 82 t 1H J 21 | 77 77 d 2H J 22 | 67 67 s 0H | 39 39 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO/N=C(\C(=O)OC)c1csc(N=CN(C)C)n1 | ir: 11 17 15 5 6 11 15 29 35 24 20 10 7 7 8 3 1 5 7 3 1 5 6 3 2 6 6 3 6 18 11 11 5 6 6 3 3 6 5 1 3 6 5 3 8 7 5 2 3 7 6 5 5 7 4 1 5 9 9 10 10 8 6 5 5 9 8 7 11 18 16 10 15 17 5 3 7 8 6 16 34 22 6 4 7 5 2 2 9 9 9 11 9 7 3 3 6 7 2 4 7 8 4 14 59 82 100 28 14 19 9 20 16 6 1 5 9 12 7 7 6 5 1 6 9 13 8 7 25 14 2 11 32 43 7 4 5 2 2 4 5 2 2 5 4 4 3 9 39 19 4 5 4 2 3 8 9 35 25 13 6 3 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 0 3 5 2 0 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 1 2 4 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 1 2 5 3 0 3 5 3 0 3 5 3 0 3 5 3 1 3 5 2 1 3 5 2 1 4 5 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 5 5 2 2 5 4 1 3 6 4 1 3 8 5 5 9 9 4 4 13 18 7 3 3 5 3 1 3 5 2 1 3 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 82 82 p 1H J 9 | 72 72 s 1H | 40 39 s 3H | 38 38 s 3H | 31 30 d 6H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1[nH]ncc1-c1ccc(Br)cc1 | ir: 1 5 4 3 4 6 4 2 3 2 2 3 1 2 3 2 4 7 2 2 2 1 1 1 1 1 3 2 1 8 3 0 1 2 1 1 3 3 3 4 4 3 1 2 3 1 1 2 2 2 6 4 5 29 71 100 18 2 1 2 2 2 1 1 1 3 3 1 1 3 1 0 1 1 1 0 1 1 7 4 1 3 1 1 2 12 3 9 3 1 1 2 8 2 0 1 2 1 1 5 1 1 1 1 1 1 6 4 1 1 0 1 1 3 1 1 1 2 3 6 7 21 19 2 10 6 3 2 2 1 1 2 30 37 17 16 5 2 3 1 1 1 2 6 3 3 7 13 3 4 12 7 26 3 2 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 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 2 5 13 37 9 4 5 3 3 2 6 13 29 55 48 16 22 20 5 7 4 4 6 2 2 2 1 2 2 2 0 0 7 20 6 2 1 0 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1; 1HNMR: 89 89 s 1H | 85 85 s 1H | 77 77 m 2H | 71 71 m 2H | 54 54 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C=C\C=C(c1ccccc1)c1ccccc1 | ir: 1 1 1 1 1 1 1 3 2 1 1 1 1 3 3 0 0 0 0 0 0 0 1 0 1 1 1 3 2 1 7 5 19 46 5 1 4 2 3 2 6 43 20 2 2 3 3 2 3 18 16 2 2 1 1 0 1 0 0 0 0 1 1 4 2 1 3 4 6 15 7 4 1 1 1 3 1 2 2 3 1 1 1 4 7 1 1 1 0 0 0 0 0 0 0 1 1 2 10 3 1 1 1 1 1 1 1 1 1 0 0 0 0 0 2 1 1 2 1 1 1 0 1 0 1 1 1 1 4 4 2 1 1 1 11 41 11 33 11 2 1 2 4 8 20 6 65 7 3 0 11 7 5 1 1 1 1 0 0 1 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 0 1 1 2 5 8 18 57 100 23 11 2 2 2 4 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 73 72 m 6H | 72 72 dd 1H J 15 84 | 70 69 m 1H | 60 59 dd 1H J 14 106 | 42 41 q 2H J 60 | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(COC(=O)C2=C(C=C(C)N(C)C)CSC3C(NC(=O)OC(C)(C)C)C(=O)N23)cc1 | ir: 5 9 23 18 24 7 13 33 21 7 4 19 12 8 36 10 6 3 3 20 6 3 12 18 4 2 4 10 10 15 73 70 28 29 8 20 12 31 5 3 5 4 3 2 3 6 10 10 11 9 4 5 16 75 11 0 14 26 16 3 15 18 11 14 8 4 3 7 5 18 3 7 9 8 10 7 16 5 3 4 17 7 4 3 10 3 8 15 8 17 32 31 10 8 6 4 9 11 3 11 14 4 4 2 3 6 7 4 4 24 1 21 7 4 2 2 6 8 5 17 9 4 11 13 8 7 9 9 15 13 17 42 32 38 9 9 5 14 0 2 3 3 1 6 9 78 15 19 70 100 17 3 14 9 1 3 4 0 1 2 2 5 4 2 1 0 1 1 1 0 1 1 0 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 3 3 4 2 3 4 2 4 3 4 4 9 13 9 5 15 34 20 43 34 27 4 5 2 2 3 1 1 1 3 1 1 2 2 1 2 2 2 1 1 4 6 12 98 62 5 4 2 0 0 1 1 1 1 1 1 1 1 1 0 1 0 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 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 73 dp 2H J 9 78 | 69 69 m 2H | 63 62 dq 1H J 11 22 | 53 53 dd 1H J 52 67 | 53 52 t 2H J 9 | 52 51 d 1H J 51 | 50 49 d 1H J 66 | 38 38 dd 1H J 8 146 | 38 38 s 3H | 36 35 dd 1H J 9 147 | 29 29 s 5H | 22 21 d 3H J 14 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(=O)n(CC(N)CO)c(C#N)c(-c3ccccc3)c2c1 | ir: 12 5 2 7 16 6 2 13 17 16 30 34 25 21 17 14 11 5 4 12 9 5 1 8 8 4 3 9 9 6 6 9 24 30 17 9 8 4 3 8 42 12 5 10 9 1 14 71 10 1 5 9 6 2 8 14 15 12 8 23 15 31 11 58 27 66 9 12 18 21 20 21 12 4 12 7 9 4 9 19 5 6 13 23 8 6 14 43 16 7 13 7 3 6 10 6 2 4 7 5 2 4 8 5 2 4 8 5 1 4 8 7 2 6 12 5 4 5 10 12 12 14 18 18 33 17 10 4 4 6 9 5 12 69 39 19 6 7 8 8 13 7 6 11 5 6 10 3 3 7 9 12 3 7 7 2 40 18 5 2 4 18 14 22 30 8 5 1 4 8 4 0 4 7 4 1 4 7 3 1 4 7 10 12 5 6 3 1 5 6 3 2 5 6 3 2 5 6 2 2 6 5 2 2 6 5 2 3 6 5 2 3 6 5 1 3 7 4 1 3 7 4 1 3 7 4 1 4 7 4 1 4 7 4 1 4 7 3 1 5 6 3 1 5 6 3 2 5 6 3 2 5 6 2 2 5 5 2 3 6 6 2 3 6 5 2 3 6 5 2 3 7 5 1 4 9 5 1 4 9 5 1 6 10 13 12 15 100 53 6 7 9 4 3 27 19 5 3 7 7 3 4 22 28 7 2 6 7 3 45 11 5 3 3 5 5 3 3 5 5 2 3 5 5 2 3 6 4 2 3 6 4 2 3 6 4 2 4 6 4 1 4 6 4 2 4 6 4 2 4 6 3 2 4 6 3 2 4 6 3 2 5 5 3 2 5 5 3 2 5 5 2 3 5 5 2 3 5 5 2 3 5 4 2 3 6 4 2 3 6 4 2 3 6 4 2 4 6 4 1; 1HNMR: 80 79 d 1H J 88 | 77 76 m 2H | 75 74 m 2H | 74 73 d 1H J 27 | 73 72 m 1H | 70 69 dd 1H J 27 90 | 40 39 dd 1H J 42 118 | 38 38 s 2H | 37 36 m 2H | 35 34 ddd 1H J 40 53 124 | 34 33 m 2H | 33 33 s 1H | 33 32 t 1H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1C=C(C(=O)O)C=CC1(O)OC(C)CCCC(C)C | ir: 6 6 7 6 6 5 4 4 4 10 6 6 5 9 5 6 12 9 6 5 4 6 39 43 9 6 4 5 7 4 12 8 5 5 4 4 4 4 4 5 4 4 4 4 6 5 4 4 4 4 4 4 4 4 6 5 4 4 4 5 5 5 7 7 8 5 9 6 7 5 6 10 12 14 5 4 6 10 15 7 5 6 12 7 4 4 4 4 4 5 5 6 9 4 4 4 4 4 4 4 5 5 8 42 12 5 6 4 4 4 4 4 4 5 5 4 6 13 10 7 4 5 4 5 5 9 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 5 6 23 39 7 5 4 4 4 4 3 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 4 4 4 4 4 4 4 4 4 5 5 5 6 8 12 10 4 7 5 4 3 5 6 3 0 79 100 8 7 3 2 4 5 3 3 4 4 3 3 4 4 4 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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; 1HNMR: 72 72 ddd 1H J 11 24 104 | 66 66 dd 1H J 23 74 | 59 58 dd 1H J 17 103 | 42 41 m 2H | 40 39 h 1H J 51 | 34 33 d 3H J 15 | 17 16 m 1H | 16 14 hept 1H J 66 | 14 13 m 2H | 13 11 m 7H | 9 8 dd 6H J 12 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(O)c(O[C@@H](c2ccccc2)C(F)(F)F)c1 | ir: 4 4 2 3 11 13 8 8 18 16 7 11 4 2 2 1 2 3 3 1 2 1 1 1 1 1 1 1 2 1 3 9 1 1 2 4 1 8 15 3 23 7 14 3 2 3 2 2 2 9 4 1 7 62 18 2 1 0 1 1 2 0 5 3 2 1 1 5 5 12 2 4 10 6 4 1 1 4 12 20 16 2 1 2 1 3 7 2 11 20 4 3 10 43 13 2 2 4 5 13 5 5 15 9 6 9 1 1 1 1 0 0 1 1 1 2 2 1 2 3 1 3 2 1 2 1 8 4 2 1 1 1 1 1 3 13 3 1 1 2 6 19 19 19 7 2 3 1 1 1 2 11 12 1 1 3 4 1 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 5 1 1 0 0 1 1 0 1 3 2 0 2 3 3 1 9 67 40 11 2 1 4 4 13 100 64 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 98 s 1H | 76 75 m 3H | 74 74 d 1H J 20 | 74 73 m 3H | 70 69 d 1H J 90 | 63 62 s 1H | 58 57 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1(c2nc3cccc(OCc4ccccc4)c3[nH]2)CCN(c2ncnc3[nH]cnc23)CC1 | ir: 12 6 11 11 6 4 4 7 2 2 2 1 4 2 2 1 3 2 4 2 2 5 5 3 2 3 3 3 4 6 15 11 21 26 31 3 11 8 6 9 32 10 7 4 6 6 39 49 24 9 2 0 3 4 6 21 7 13 9 11 24 12 18 17 21 6 4 4 20 6 3 1 1 2 4 31 8 5 19 29 7 3 2 2 2 3 3 5 21 5 3 14 16 13 7 16 24 11 14 28 35 15 5 7 1 12 2 1 2 2 2 4 7 10 16 5 5 10 23 19 4 6 40 26 42 38 58 41 24 8 9 20 8 12 17 28 5 5 2 10 10 11 16 36 10 6 5 17 4 4 2 9 6 9 2 1 3 19 7 2 2 1 3 18 5 2 1 1 1 1 4 7 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 2 3 1 4 5 14 31 14 10 6 5 9 5 11 28 46 69 45 48 61 60 18 7 5 5 3 3 3 4 8 39 28 17 11 6 5 2 3 6 2 19 100 8 5 17 28 11 4 3 0 1 2 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 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 84 83 s 1H | 81 80 d 1H J 57 | 76 75 dd 1H J 13 73 | 74 74 dq 2H J 10 74 | 74 73 m 4H | 70 69 dd 1H J 12 81 | 51 51 m 4H | 42 41 ddd 2H J 43 70 143 | 37 36 ddd 2H J 43 70 143 | 25 24 ddd 2H J 43 70 148 | 22 21 ddd 2H J 43 71 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Sc2ccccc2)c(CCl)c1 | ir: 0 1 2 1 1 2 1 1 2 1 1 1 1 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 2 8 7 3 1 1 1 3 3 2 7 25 52 15 7 5 3 6 9 2 2 2 1 0 4 10 9 0 1 2 1 0 1 2 1 1 1 2 2 6 8 2 1 10 6 3 2 1 2 2 2 1 1 2 1 1 4 2 1 1 2 3 2 5 11 6 3 2 2 3 5 3 1 1 0 1 1 1 0 2 2 1 1 1 1 2 0 1 2 1 1 1 1 1 0 2 1 3 2 1 2 1 0 2 2 1 5 3 2 1 1 4 9 19 17 4 1 2 2 3 8 3 2 3 2 4 2 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 2 2 2 2 1 1 1 5 5 5 7 12 11 100 24 8 4 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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: 74 73 m 2H | 73 73 m 2H | 72 72 m 3H | 72 71 m 1H | 47 46 d 2H J 7 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2NC1=NNC(=O)COC | ir: 2 2 2 6 1 4 9 6 2 8 10 5 3 3 4 4 6 4 4 2 2 7 8 1 2 6 2 11 4 4 3 9 12 19 18 9 27 24 10 16 27 34 9 2 4 10 7 29 51 19 6 7 5 7 28 44 8 25 6 28 10 6 3 14 3 2 4 12 4 6 3 4 3 6 3 5 4 5 4 2 4 6 4 1 2 2 1 2 23 6 8 4 2 6 12 4 7 13 4 6 6 18 7 7 11 8 6 2 2 15 9 4 6 6 1 4 5 3 2 11 16 8 8 3 4 6 5 8 4 6 6 14 17 4 4 8 31 27 2 3 9 10 5 6 54 43 13 24 30 13 7 13 14 1 3 9 10 53 10 0 1 3 6 100 4 3 1 1 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 1 0 1 1 2 1 1 1 2 5 6 4 4 1 2 3 4 17 28 20 12 46 46 10 3 3 2 1 1 1 1 2 1 2 1 1 1 0 1 2 3 4 3 6 28 50 42 21 44 40 5 15 10 4 5 3 2 1 1 1 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 s 1H | 86 85 s 1H | 75 75 dd 1H J 7 21 | 73 72 d 1H J 80 | 72 72 dd 1H J 20 81 | 72 71 dt 1H J 9 81 | 70 70 t 1H J 80 | 69 68 dd 1H J 12 80 | 58 58 d 1H J 9 | 50 50 t 1H J 67 | 42 41 q 2H J 66 | 41 40 s 2H | 39 38 d 6H J 60 | 34 33 s 2H | 30 30 dd 1H J 66 168 | 28 27 dd 1H J 67 168 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@H](C(N)=O)N(Cc1ccc(NC(=O)CN(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 | ir: 2 1 1 3 2 3 7 4 3 3 4 2 7 5 3 1 6 2 1 5 3 2 1 3 3 2 2 4 3 2 8 3 8 9 24 7 5 4 11 15 6 3 2 0 2 7 3 1 5 2 2 2 19 40 39 3 2 3 1 1 2 1 1 2 6 1 3 1 1 5 1 4 3 1 1 1 1 1 2 5 5 1 6 4 7 2 2 9 2 1 3 2 34 11 5 3 13 3 4 4 3 2 0 2 5 2 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 5 8 3 1 2 1 1 1 1 1 1 0 0 1 1 1 0 1 0 1 1 5 3 2 3 6 5 3 1 2 8 8 4 3 0 1 1 100 6 2 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 2 3 4 5 29 7 2 2 2 1 1 1 1 1 0 0 0 0 0 1 1 0 8 7 1 1 2 5 12 1 1 1 1 1 2 27 18 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 s 1H | 77 76 m 2H | 76 75 m 4H | 73 73 dp 2H J 9 79 | 66 66 s 2H | 46 46 dt 1H J 9 136 | 45 45 dt 1H J 9 136 | 39 38 m 1H | 35 34 s 2H | 26 26 s 5H | 18 16 m 2H | 15 14 m 1H | 9 8 m 3H | 8 7 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNc2cnc(Cl)cc2C(=O)O)cc1 | ir: 1 1 3 1 1 2 4 4 1 2 5 4 5 8 21 20 12 9 6 8 17 37 12 20 13 19 17 24 17 29 31 24 20 6 3 4 8 5 5 16 19 6 4 2 2 4 3 7 3 5 4 2 11 7 10 5 8 4 4 0 2 3 3 6 3 3 8 9 8 8 2 2 3 7 12 66 34 8 5 14 37 6 5 3 2 5 10 16 10 3 3 3 2 2 2 2 2 6 50 5 2 1 0 1 1 1 3 2 2 1 1 2 3 24 5 2 2 3 2 6 7 10 2 6 7 5 6 5 4 3 5 3 8 5 8 5 11 30 100 20 13 3 2 3 18 36 8 14 16 19 6 5 27 17 9 8 2 1 2 1 1 7 6 3 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 0 0 1 1 1 1 1 1 2 1 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 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 9 6 7 20 46 24 5 3 3 3 3 3 2 7 43 15 2 2 3 3 4 2 3 3 4 5 7 30 47 43 7 10 1 2 3 2 3 3 3 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 84 s 1H | 81 81 t 1H J 60 | 78 77 s 1H | 73 72 dt 2H J 9 83 | 69 69 m 2H | 47 46 dt 2H J 9 60 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(-c2ccc(F)cn2)n(-c2cccnc2)n1 | ir: 3 3 4 8 6 18 6 5 12 5 2 11 9 6 3 4 2 2 2 1 4 2 1 1 1 9 6 8 19 6 2 3 4 4 20 7 2 7 3 2 2 8 3 1 1 2 1 1 2 1 3 3 5 35 100 11 8 5 5 2 2 2 11 25 2 1 2 3 9 6 12 3 3 6 10 4 9 2 4 2 2 2 2 2 1 1 1 2 6 4 17 5 3 2 5 7 1 3 2 1 1 2 4 4 3 3 1 1 1 1 2 16 10 7 4 13 5 2 5 2 6 20 21 5 2 4 4 32 36 6 7 4 1 2 3 4 3 6 10 20 4 23 3 1 2 15 5 20 3 3 6 7 10 15 19 3 3 23 3 0 6 4 28 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 2 2 2 1 1 1 1 1 2 1 1 2 2 2 2 5 4 5 9 25 69 28 13 8 3 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 t 1H J 17 | 85 85 m 2H | 79 78 m 2H | 77 77 s 1H | 76 75 dd 1H J 37 72 | 75 74 ddd 1H J 20 79 100 | 44 44 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cc(C=C2CCN(C(=O)NO)C2=O)cc(C(C)(C)C)c1O | ir: 4 2 2 1 0 3 3 1 0 1 1 1 1 1 2 2 1 2 1 1 1 2 2 3 1 2 2 4 6 3 2 3 2 2 1 1 1 2 2 1 2 11 21 14 9 6 2 1 1 2 6 15 9 5 2 1 3 2 1 1 2 1 1 2 2 7 4 3 2 1 1 1 1 2 1 1 2 1 2 3 4 14 14 2 2 1 2 2 1 1 1 1 3 8 10 7 100 10 2 4 9 7 1 1 2 1 0 1 2 7 3 1 1 1 1 1 2 1 1 2 2 3 1 1 2 2 1 1 2 2 2 2 2 3 2 1 1 1 0 1 1 4 5 1 1 0 3 3 3 4 3 16 18 3 4 32 22 1 1 1 1 0 0 0 0 0 1 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 2 1 1 1 1 5 6 15 8 7 4 5 2 1 3 3 2 11 43 75 6 1 1 1 2 1 1 1 2 3 2 1 3 4 8 9 2 1 1 1 1 0 0 1 1 1 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 d 1H J 38 | 75 75 t 1H J 9 | 73 73 s 2H | 57 56 s 1H | 35 35 m 2H | 27 26 td 2H J 9 44 | 14 14 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCCC(c2ccccc2)C1CO | ir: 9 23 10 11 9 9 17 17 16 17 19 20 54 42 32 13 4 8 11 9 18 13 3 7 9 10 3 4 14 17 15 62 10 3 3 7 5 6 6 13 18 58 26 6 3 4 3 3 3 2 5 4 3 2 2 2 3 4 3 5 3 3 8 5 5 2 4 6 6 15 8 3 2 5 4 3 3 3 4 6 4 2 4 3 4 5 5 8 35 45 29 18 10 22 100 18 29 14 15 13 3 9 6 5 5 4 3 5 7 5 6 3 14 8 8 10 17 19 11 14 15 4 14 12 14 5 8 6 7 8 13 16 8 6 16 26 6 4 3 5 2 2 4 7 7 7 8 6 6 0 11 79 7 7 5 0 1 3 2 3 2 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 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 2 1 1 2 2 1 2 2 2 2 2 2 2 1 1 1 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 2 1 3 2 2 3 2 2 2 2 2 2 4 4 3 3 3 5 9 8 6 5 6 3 6 9 15 14 14 24 93 18 12 10 8 20 40 66 51 15 5 3 4 2 2 2 2 2 1 2 3 2 2 3 2 2 2 5 2 1 1 2 2 2 2 2 2 2 1 3 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1; 1HNMR: 73 71 m 6H | 40 39 m 2H | 38 37 m 3H | 33 32 m 1H | 30 29 m 1H | 22 21 m 1H | 19 18 m 1H | 18 17 m 2H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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