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CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1C(F)(F)F | ir: 9 4 4 4 5 5 5 13 22 12 9 8 10 9 12 8 4 4 3 5 12 8 3 7 5 4 2 3 4 3 2 4 6 4 3 7 4 9 12 5 3 3 3 3 3 3 3 4 5 6 10 15 11 5 15 18 25 9 9 5 7 6 12 16 19 7 5 4 4 6 3 4 4 5 5 7 3 3 3 3 3 2 4 3 4 4 11 29 17 4 5 4 2 4 5 4 4 21 49 37 12 3 3 8 7 4 6 4 6 8 42 34 0 10 7 4 7 5 10 19 12 6 6 5 8 7 4 4 7 6 3 3 3 9 34 12 5 4 5 3 55 24 3 4 3 4 4 10 16 32 20 7 12 8 5 3 3 3 3 3 3 9 10 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 4 4 4 3 3 4 5 4 4 3 4 4 4 5 11 14 6 67 100 22 11 7 6 6 8 5 5 4 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 73 72 dt 2H J 9 74 | 69 69 m 2H | 56 55 d 2H J 9 | 44 44 q 2H J 64 | 38 38 s 2H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1C[C@@H]2CN(C)C[C@H](C1)N2C(=O)OC(C)(C)C | ir: 3 4 4 5 4 2 3 3 2 4 4 7 2 2 2 2 2 2 2 2 2 2 2 2 4 2 2 2 2 2 2 2 1 2 2 1 1 2 2 2 2 2 1 1 1 2 2 1 2 3 2 1 1 2 2 1 2 3 2 1 2 2 2 2 2 3 3 2 2 2 2 2 2 4 2 2 2 2 2 6 3 2 3 3 2 1 1 1 2 3 3 2 2 1 2 2 3 3 3 2 2 3 3 4 2 4 4 3 3 2 2 2 2 3 3 7 11 3 2 2 4 3 2 3 2 2 2 3 3 2 3 3 4 2 2 3 4 3 1 2 2 1 2 3 6 2 2 3 2 0 0 100 0 3 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 4 2 4 11 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 38 37 dddd 2H J 25 38 55 102 | 37 36 s 3H | 30 29 m 3H | 27 27 dd 2H J 57 106 | 23 22 m 2H | 23 22 s 4H | 20 19 dddd 2H J 11 75 84 128 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC2C(C1)C2C(=O)Nc1ccns1 | ir: 12 23 18 15 10 6 6 4 4 15 42 7 5 2 2 0 0 1 1 0 0 1 2 3 1 2 2 1 0 1 1 2 1 1 2 2 3 11 15 6 1 2 1 1 3 7 17 27 9 12 4 2 4 9 43 42 12 8 8 16 14 4 2 0 1 2 0 0 2 10 3 19 3 1 1 0 1 1 0 0 1 1 4 4 15 14 13 2 1 1 3 6 1 6 5 1 1 3 20 3 5 4 5 3 4 9 0 1 2 1 0 1 2 3 29 3 2 4 6 12 8 19 2 3 3 2 1 5 4 6 6 6 18 3 9 2 2 3 1 1 2 0 2 6 11 9 5 11 29 7 13 20 5 2 5 20 50 6 0 4 14 3 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 2 1 1 2 2 1 2 2 1 3 3 4 10 32 21 22 7 3 3 19 5 2 2 1 0 1 1 1 0 1 1 0 1 1 1 1 1 2 3 26 100 10 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 93 93 s 1H | 77 77 d 1H J 27 | 71 71 d 1H J 27 | 39 38 dt 2H J 12 110 | 36 36 dt 2H J 11 110 | 30 29 t 1H J 65 | 23 23 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)OC[C@H]1O[C@@H](n2ccc3ccc(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | ir: 3 4 11 3 1 2 4 3 1 4 8 2 1 4 1 4 8 12 12 3 5 5 3 6 4 5 4 2 2 2 7 1 1 1 3 1 3 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 40 3 0 1 3 2 0 2 2 1 0 2 7 8 8 10 6 8 11 7 6 3 1 3 1 3 3 4 2 1 0 1 1 3 1 1 1 1 1 1 1 2 6 13 3 8 14 30 18 5 2 4 4 6 3 3 4 2 2 2 2 2 2 3 4 5 3 10 20 17 15 15 24 20 6 4 2 4 4 2 1 1 2 1 2 4 3 2 2 4 3 100 6 1 2 2 2 9 2 2 3 5 4 2 1 1 1 1 0 0 2 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 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 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 1 1 1 1 2 2 4 3 2 4 4 5 4 4 7 6 10 6 2 17 14 6 8 32 17 19 7 6 8 6 2 2 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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: 76 75 m 1H | 73 73 dt 1H J 7 12 | 72 72 dd 1H J 7 55 | 72 71 m 1H | 66 66 dd 1H J 11 55 | 59 59 m 1H | 56 56 dt 1H J 36 49 | 54 53 ddt 1H J 24 48 82 | 52 51 ddd 1H J 38 70 82 | 45 44 dd 1H J 51 121 | 43 42 ddt 1H J 25 51 95 | 42 42 dd 1H J 51 121 | 23 23 m 2H | 21 20 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1 | ir: 7 9 15 14 9 15 14 8 6 6 11 6 10 5 4 5 5 8 5 6 4 7 3 5 2 4 16 9 13 29 25 16 11 6 4 8 7 17 87 20 7 3 5 1 20 12 88 25 13 2 4 3 3 1 4 2 6 7 17 21 3 3 2 4 4 4 12 8 8 3 3 3 2 2 2 1 3 4 7 2 3 3 2 32 14 4 5 5 1 1 2 4 10 17 37 49 7 3 14 3 4 2 2 2 2 2 2 6 7 16 14 25 19 20 29 14 15 63 43 33 16 17 25 11 25 20 7 8 9 4 3 2 3 3 6 3 14 10 14 12 11 3 2 1 1 2 1 3 10 2 1 9 7 13 7 1 1 2 2 1 6 6 4 2 2 3 7 9 18 4 2 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 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 2 1 1 1 2 2 1 1 4 2 1 3 6 9 5 5 5 6 1 6 19 14 5 22 39 50 72 46 61 22 100 49 16 7 7 5 1 3 4 3 2 5 4 5 4 4 17 33 45 36 12 9 4 3 2 1 1 2 1 0 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 81 s 1H | 81 81 t 1H J 58 | 77 76 m 2H | 73 72 dtd 1H J 9 21 77 | 72 71 t 1H J 75 | 48 47 dt 2H J 8 56 | 40 40 d 3H J 7 | 25 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCOC(=O)Cl | ir: 7 7 23 13 19 10 9 4 0 4 7 4 1 8 7 3 2 6 9 5 3 9 15 13 16 23 22 11 15 12 8 5 3 6 6 2 3 6 4 1 3 7 5 2 4 6 5 1 3 7 4 1 4 7 4 2 5 9 5 1 6 7 5 2 10 9 6 5 9 14 11 23 19 30 15 6 7 8 5 3 7 8 3 3 5 6 2 2 6 6 4 7 11 6 3 3 5 5 3 15 100 90 4 8 7 5 0 4 10 8 6 7 8 6 2 6 10 6 10 27 10 6 4 7 12 5 3 6 11 15 14 20 14 12 6 8 54 72 91 47 15 6 5 7 6 2 3 5 5 1 3 6 5 2 3 6 5 6 6 11 6 2 3 6 4 1 3 6 3 0 3 6 3 0 3 6 3 0 4 6 3 1 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 4 2 2 5 4 1 2 5 4 1 2 6 4 1 3 6 4 1 3 6 3 1 3 6 3 0 3 6 3 1 3 6 3 1 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 6 5 2 8 9 7 3 5 8 5 11 13 24 16 20 23 37 40 35 12 27 34 7 17 11 9 5 7 6 4 2 5 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5; 1HNMR: 58 57 m 1H | 52 51 ddt 1H J 13 24 165 | 50 50 m 1H | 43 42 td 2H J 9 60 | 25 24 dtt 2H J 14 60 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C(=C/c1ccc2c(c1)COC(N[C@@H]1CCc3ccccc31)=N2)\c1cccnc1 | ir: 4 8 11 14 6 7 11 13 23 6 8 4 3 3 5 5 7 2 2 2 5 1 3 2 2 1 2 3 1 1 2 2 5 5 11 6 1 2 1 1 2 10 10 3 1 1 3 2 1 1 1 2 4 9 2 1 1 1 2 4 8 3 2 2 3 3 2 3 4 3 10 1 2 2 9 6 2 5 1 0 1 2 1 2 1 2 6 9 14 4 1 1 1 1 0 0 1 1 3 1 1 1 2 6 7 1 1 1 5 8 2 3 8 5 2 2 1 2 2 2 4 7 3 3 2 5 6 1 2 1 1 1 1 0 0 1 2 10 4 13 5 2 6 28 35 7 13 13 2 11 7 2 8 11 2 2 1 11 1 3 2 7 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 2 1 2 3 5 2 6 7 46 51 8 4 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 1 3 2 1 15 100 36 14 2 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 t 1H J 16 | 85 84 ddd 1H J 13 20 37 | 78 77 ddd 1H J 17 25 79 | 75 74 m 2H | 73 72 m 7H | 71 70 m 1H | 70 69 d 1H J 75 | 53 52 m 1H | 51 51 d 2H J 8 | 30 29 dddd 1H J 8 57 76 152 | 29 28 m 1H | 23 22 dddd 1H J 27 57 75 134 | 21 20 dddd 1H J 46 59 77 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1OC1(c1ccccc1)c1ccccc1 | ir: 14 10 7 13 32 5 3 5 7 5 3 6 6 4 4 4 5 4 27 6 5 3 3 4 5 4 7 6 7 22 100 20 23 74 5 9 13 4 9 19 88 54 7 12 13 80 5 9 5 0 4 8 4 1 4 7 4 1 4 20 3 0 5 8 3 2 7 7 25 6 89 8 4 9 16 8 11 6 4 38 5 4 4 7 3 70 7 5 2 2 5 4 2 3 5 4 2 5 6 4 2 3 5 4 2 3 13 62 3 4 6 4 1 4 6 20 3 5 9 10 5 14 12 10 14 7 8 8 3 5 7 4 3 6 14 92 4 7 6 4 4 26 29 45 18 26 10 4 7 7 8 55 25 6 5 3 3 5 4 2 4 5 4 2 3 5 4 2 3 5 3 1 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 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 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 3 4 4 2 3 4 4 2 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 6 12 19 53 47 92 41 29 16 14 6 3 5 6 4 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 5 3 2 3 5 3 2; 1HNMR: 75 74 m 4H | 74 73 m 4H | 73 72 m 2H | 45 45 s 1H | 38 37 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H](CCO)c1nc2cc(Cl)ccc2[nH]1 | ir: 2 1 2 3 6 2 0 1 2 1 2 2 2 2 20 4 2 1 1 2 1 1 4 4 5 6 21 10 4 3 1 2 2 0 0 1 1 1 1 1 1 1 1 1 1 1 7 1 3 6 39 3 3 11 8 4 8 27 15 6 9 3 7 7 7 16 5 26 16 2 3 2 1 0 2 4 11 8 21 7 6 8 5 9 4 4 2 5 20 10 31 28 12 3 6 3 4 2 4 13 3 2 1 2 3 5 2 15 1 1 2 1 1 1 1 1 2 2 3 1 2 4 4 2 0 7 3 2 5 3 9 26 53 14 25 7 12 2 4 4 2 2 1 1 1 10 1 1 0 1 1 1 2 11 2 1 0 0 1 0 1 1 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 3 1 1 3 4 4 3 7 13 3 2 3 1 2 6 100 12 2 2 6 9 7 30 6 6 2 2 5 5 12 43 5 2 7 79 6 2 2 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 d 1H J 78 | 74 74 d 1H J 20 | 73 72 dd 1H J 22 77 | 46 45 p 1H J 47 | 39 38 dq 1H J 58 117 | 38 37 dq 1H J 58 117 | 29 28 t 1H J 60 | 28 28 d 2H J 46 | 23 22 dtd 1H J 47 57 160 | 20 19 dtd 1H J 48 58 161 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1 | ir: 1 8 5 3 1 5 4 4 4 5 4 2 5 38 100 22 17 7 3 2 5 2 2 2 2 2 2 3 6 16 41 22 6 14 5 5 4 4 21 30 56 10 3 1 1 3 2 1 1 3 3 1 1 3 2 0 1 2 1 1 2 4 2 1 2 2 1 3 2 19 2 1 2 3 1 1 3 4 5 2 3 3 0 0 9 7 24 25 5 1 3 2 1 1 1 1 1 2 8 32 14 6 4 2 2 1 1 1 2 1 1 1 2 5 1 2 3 12 1 4 5 13 6 5 3 2 1 2 3 2 3 3 3 2 10 65 5 3 1 2 4 3 8 29 8 5 7 5 26 3 2 2 2 1 1 2 1 1 4 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 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 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 4 3 7 11 20 37 12 6 2 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2; 1HNMR: 77 77 m 6H | 76 75 m 3H | 75 75 m 6H | 44 43 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. |
O=C1CCC(COS(=O)(=O)C(F)(F)F)O1 | ir: 9 7 9 3 2 1 2 12 5 3 3 4 7 10 2 1 1 4 1 1 0 1 0 2 6 3 1 1 0 1 1 0 0 0 0 0 0 1 1 1 1 1 3 1 1 2 2 2 6 10 7 3 2 1 1 0 1 2 2 1 2 2 1 1 1 2 3 9 15 4 5 27 3 1 1 1 1 1 0 0 1 1 0 0 5 100 7 2 1 1 1 1 0 1 1 1 2 26 14 7 0 1 1 1 1 2 1 1 1 2 0 3 4 7 7 6 3 2 3 2 2 3 2 2 2 1 1 1 0 1 0 1 1 0 1 0 0 0 0 1 0 1 1 2 5 5 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 3 4 5 2 2 1 1 1 2 2 17 4 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 49 49 tt 1H J 33 42 | 46 45 dd 1H J 35 126 | 43 43 dd 1H J 34 127 | 26 25 ddd 1H J 60 79 124 | 25 24 ddd 1H J 60 80 124 | 24 23 dddd 1H J 44 60 79 138 | 21 20 dddd 1H J 44 60 79 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H]1CC[C@@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1Cl | ir: 2 4 8 7 7 6 3 5 6 5 3 2 3 3 2 7 3 4 3 3 2 2 2 5 10 7 2 3 7 10 9 29 16 10 6 4 5 3 2 7 8 15 35 26 18 9 100 22 6 8 5 2 4 7 24 23 6 6 1 2 2 4 3 2 4 4 11 14 4 5 9 15 13 9 4 4 7 9 4 3 21 10 7 3 6 6 17 9 15 12 2 3 3 3 4 3 9 8 3 2 7 5 5 6 7 11 5 4 9 9 6 8 8 6 4 2 4 6 4 4 5 8 4 8 7 3 4 6 3 5 2 4 5 6 15 27 8 7 7 12 15 7 8 14 20 53 47 7 6 5 3 20 20 5 4 3 7 1 3 4 5 4 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 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 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 3 2 2 3 7 7 8 6 5 3 2 7 10 3 0 9 4 10 58 34 7 6 2 3 3 2 2 2 1 1 1 2 2 1 1 3 3 3 4 4 13 17 10 22 16 18 6 3 4 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 76 d 1H J 86 | 75 75 d 1H J 22 | 74 73 dd 1H J 21 85 | 72 71 t 1H J 81 | 70 69 dt 1H J 9 81 | 69 69 d 1H J 88 | 68 67 dd 1H J 13 80 | 45 44 m 2H | 36 35 dddd 1H J 33 61 88 95 | 31 30 m 2H | 30 29 ddd 2H J 55 82 115 | 29 28 m 1H | 26 25 m 1H | 25 24 m 3H | 22 21 ddt 2H J 54 82 125 | 19 18 m 4H | 17 16 m 2H | 16 15 m 3H | 16 15 m 1H | 14 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2nc(Cl)c3cc(Cl)cnc3n2)CC1 | ir: 2 2 2 2 2 3 5 3 2 2 2 2 2 3 2 2 2 2 2 3 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 4 5 8 2 2 2 2 3 3 2 2 2 2 2 3 3 7 17 31 5 3 3 20 7 3 13 3 4 2 3 3 3 2 23 2 4 3 9 4 4 2 2 3 4 2 2 2 2 2 8 6 4 3 3 3 2 2 2 2 3 2 2 2 2 2 2 4 2 4 2 2 2 3 7 3 2 3 2 3 1 3 3 3 2 4 2 2 2 2 2 2 2 2 3 3 23 13 2 2 5 30 5 2 3 32 5 0 2 100 3 4 2 1 1 2 2 10 4 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 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 2 3 6 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; 1HNMR: 87 87 d 1H J 18 | 83 83 d 1H J 16 | 38 38 t 4H J 55 | 33 32 dt 2H J 56 110 | 32 32 dt 2H J 55 111 | 29 29 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1sc(C2(O)CCOC2C)cc1NC(=O)C(F)(F)F | ir: 2 2 2 2 0 1 1 1 0 0 1 1 4 8 1 1 1 2 1 1 1 1 1 1 0 1 0 1 1 1 0 0 0 3 1 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 1 5 100 9 5 3 1 1 1 1 0 2 1 0 7 1 2 2 1 2 3 9 7 4 6 9 2 3 7 1 1 1 1 0 3 1 1 2 1 1 0 0 0 1 2 1 7 1 1 1 0 1 0 0 0 1 1 2 2 2 2 1 5 7 3 6 1 1 1 1 1 2 3 3 2 5 1 1 1 1 1 1 13 1 0 0 0 0 0 0 0 0 0 1 1 5 0 0 0 0 0 1 1 23 4 1 1 3 15 6 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 1 1 3 6 2 1 1 2 31 3 1 0 0 0 0 1 0 1 0 1 3 2 1 3 12 17 3 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 q 1H J 9 | 67 67 s 1H | 44 43 q 1H J 42 | 43 43 s 1H | 40 40 s 3H | 39 38 ddd 1H J 26 44 112 | 38 37 ddd 1H J 26 45 112 | 27 27 ddd 1H J 26 44 139 | 25 24 ddd 1H J 26 44 139 | 12 11 d 3H J 42 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OCC2Cc3cc(F)cc(-c4ccccc4)c3O2)cc1 | ir: 4 2 1 2 2 1 0 3 5 6 6 25 9 4 2 5 1 1 1 1 0 1 1 1 8 1 1 1 2 1 2 3 2 1 4 24 4 1 5 8 2 3 30 1 1 1 1 0 1 1 1 2 3 5 1 1 1 1 1 1 1 2 1 6 9 10 4 7 11 8 8 3 1 1 1 1 1 1 1 1 1 4 3 6 17 13 1 2 36 1 0 1 1 5 15 3 2 3 1 1 3 1 1 0 0 1 0 0 1 1 1 0 1 0 0 0 2 1 1 4 5 1 1 2 5 3 4 1 1 1 1 1 1 6 3 1 1 1 0 1 1 0 2 6 2 2 2 14 5 2 2 4 2 1 1 0 0 0 1 1 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 1 1 0 1 1 1 1 1 1 1 1 1 2 2 0 6 8 22 100 29 3 2 2 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 75 74 m 6H | 74 73 m 1H | 72 71 dd 1H J 21 122 | 70 69 ddd 1H J 10 21 121 | 51 50 tt 1H J 42 53 | 45 44 dd 1H J 42 126 | 42 42 dd 1H J 42 126 | 34 33 ddd 1H J 8 52 145 | 32 31 ddd 1H J 8 52 145 | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cc(C(=O)CNC2CCC2)cc(F)c1N | ir: 5 5 7 7 4 3 1 3 2 2 2 3 3 1 2 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 3 2 5 1 1 3 3 2 4 8 3 4 3 7 3 1 1 1 1 1 3 1 3 2 5 1 1 1 2 1 1 1 2 3 1 1 0 0 1 1 1 1 0 0 1 1 1 0 1 1 1 3 6 2 1 0 0 0 1 1 1 0 1 1 1 1 1 1 3 2 1 1 1 2 1 1 1 3 2 5 7 4 1 1 1 1 1 1 2 2 0 1 1 1 3 3 2 1 1 1 1 1 0 2 3 1 5 5 1 1 1 0 1 0 1 1 1 1 1 0 9 18 7 2 1 1 3 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 3 1 1 1 1 1 1 1 2 2 4 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 2 5 36 13 3 1 1 1 0 0 1 2 1 5 100 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 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; 1HNMR: 80 79 d 1H J 22 | 77 77 dd 1H J 22 121 | 43 42 d 2H J 35 | 41 41 d 2H J 49 | 32 31 dt 1H J 48 62 | 30 29 m 1H | 19 17 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)COC(=O)Oc1cc(-c2ncn(/C=C\C(=O)NN)n2)cc(C(F)(F)F)c1 | ir: 12 18 9 3 1 2 4 2 1 3 6 1 0 2 3 4 4 5 17 5 1 2 3 2 2 2 3 2 2 3 3 7 9 4 5 5 2 3 2 4 16 8 13 19 12 3 7 16 6 4 6 5 15 96 12 6 4 4 4 7 24 14 20 72 35 4 20 37 14 12 3 5 4 2 2 1 2 2 2 3 2 3 3 2 4 19 24 8 9 23 2 5 5 4 7 3 3 12 11 14 6 5 8 9 2 2 0 2 4 4 6 10 14 5 0 2 4 2 2 17 20 5 1 2 7 7 5 4 5 13 8 19 8 100 47 7 6 2 1 4 4 3 11 29 3 5 6 27 8 4 5 33 9 4 2 3 1 1 3 8 4 1 2 4 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 4 2 7 16 7 7 22 21 7 10 1 2 2 2 1 1 2 1 1 3 8 24 27 5 2 2 3 2 6 44 14 7 18 5 2 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 87 87 t 1H J 41 | 85 85 s 1H | 84 83 t 1H J 22 | 82 81 d 1H J 88 | 76 76 t 1H J 22 | 75 75 t 1H J 22 | 62 62 d 1H J 90 | 46 45 d 2H J 42 | 40 40 d 2H J 53 | 20 19 dtt 1H J 52 74 148 | 10 9 d 5H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(C)C(=O)c1ccc(O)cc1 | ir: 4 7 8 3 2 6 4 5 3 3 8 8 2 2 2 1 1 2 4 2 1 1 2 1 1 2 2 4 4 3 1 1 1 2 8 3 1 2 2 4 19 48 2 2 3 3 2 1 2 4 7 4 3 6 4 16 26 15 4 2 2 2 2 7 4 3 2 1 1 2 2 1 3 3 5 9 10 5 11 33 100 13 10 6 5 3 2 3 15 9 2 4 3 13 11 2 2 2 1 2 9 2 1 2 3 3 14 8 4 4 1 2 3 4 3 3 3 6 3 4 14 18 13 9 5 2 8 5 2 8 2 6 2 2 1 2 2 2 2 3 3 26 7 9 11 11 4 3 5 10 11 19 4 1 2 2 2 0 1 2 1 1 3 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 2 2 2 2 1 3 2 2 1 3 3 3 6 10 9 11 20 20 6 2 4 2 4 1 70 10 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 s 1H | 78 78 m 2H | 69 69 m 2H | 41 41 q 2H J 66 | 36 35 h 1H J 77 | 29 28 dd 1H J 81 165 | 26 26 dd 1H J 81 165 | 13 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)SC(Cc2cn(-c3ccccc3)nc2OCc2ccccc2)C1=O | ir: 4 4 5 2 3 18 17 5 3 2 7 3 5 5 3 11 7 9 10 9 3 3 2 2 3 2 1 4 5 13 8 5 13 11 12 6 32 19 4 23 68 16 34 5 11 7 2 1 2 2 2 2 1 1 1 0 1 2 9 4 2 2 3 6 4 17 6 5 7 22 3 2 2 1 1 2 2 3 7 4 3 3 2 3 2 1 1 1 5 4 1 1 1 1 1 2 1 3 2 1 1 1 3 14 8 3 1 5 10 7 5 5 4 2 5 9 3 23 8 2 7 9 9 5 1 4 3 2 1 5 4 2 3 4 10 24 15 27 100 23 10 13 49 30 13 10 3 2 3 9 66 61 9 4 2 3 2 0 1 1 1 1 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 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 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 2 2 4 2 2 4 6 3 7 16 16 21 89 36 18 17 39 12 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 76 ddt 3H J 12 35 44 | 75 74 m 2H | 74 74 m 3H | 74 73 m 2H | 73 73 m 1H | 53 53 t 2H J 8 | 49 48 t 1H J 59 | 35 34 ddd 1H J 9 59 150 | 34 34 s 2H | 33 32 ddd 1H J 9 59 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@@H]1COc2cc(N)ccc21 | ir: 100 5 3 17 8 6 4 7 6 7 3 3 2 3 3 3 1 1 1 1 3 3 2 0 2 10 2 6 4 3 2 4 2 5 4 2 5 1 2 0 2 3 3 0 2 3 3 2 5 4 6 7 8 15 13 3 1 0 2 1 1 1 7 11 3 6 21 16 10 2 1 1 1 3 1 2 1 2 4 12 8 5 2 1 2 2 2 1 3 2 1 5 9 6 1 2 3 8 3 2 2 2 1 1 1 7 0 1 4 1 2 4 2 2 1 2 1 4 3 1 1 2 3 1 3 1 0 1 1 1 1 1 8 9 2 1 1 1 1 2 1 5 3 22 22 6 1 1 1 2 1 2 7 6 7 54 7 6 1 0 0 1 46 3 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 0 1 1 1 1 1 2 2 3 1 3 2 2 2 3 2 4 10 7 6 11 14 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 3 12 70 1 0 0 0 1 1 1 0 0 11 65 57 6 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 dd 1H J 7 84 | 65 64 dd 1H J 22 84 | 64 64 d 1H J 22 | 53 53 s 2H | 44 43 dd 1H J 33 111 | 42 41 dd 1H J 52 112 | 37 36 m 1H | 36 35 s 3H | 29 28 dd 1H J 82 167 | 27 26 dd 1H J 84 166 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Nc1nccs1)c1ccc2c(c1)CNC2 | ir: 8 17 40 20 14 7 10 18 48 15 18 13 9 11 10 21 10 11 7 6 2 8 11 10 15 7 11 4 10 16 29 22 8 7 6 7 5 7 7 6 3 5 6 10 10 5 2 2 6 4 13 12 6 4 4 3 4 7 13 9 5 3 1 0 1 4 2 1 28 75 60 47 6 1 8 10 5 3 1 2 3 24 3 1 6 7 11 14 83 91 24 23 11 2 7 5 11 5 6 8 1 9 40 21 2 2 6 12 12 7 4 5 0 3 6 3 1 2 2 6 7 9 5 6 16 7 16 15 4 10 9 3 2 6 9 27 34 5 4 1 2 4 2 0 0 1 1 0 1 4 6 2 1 3 2 1 1 2 1 0 1 3 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 4 6 2 1 1 1 1 1 2 2 8 10 8 13 41 21 22 10 2 1 2 1 1 0 1 1 1 1 1 1 1 2 14 100 33 3 3 1 1 1 2 2 4 2 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 78 78 dt 1H J 8 20 | 78 77 dd 1H J 22 93 | 73 72 m 2H | 68 68 d 1H J 46 | 39 39 m 4H | 27 27 p 1H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C#N)(CC(F)F)NC(=O)OCc1ccccc1 | ir: 11 4 1 3 5 3 2 3 3 3 1 2 2 1 0 2 1 1 1 1 3 1 1 2 1 1 1 5 6 10 9 25 39 9 2 6 4 2 13 4 10 3 2 2 2 3 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 4 2 3 3 3 6 11 6 14 4 2 1 1 9 5 5 3 4 2 2 0 1 1 1 1 2 1 4 11 2 2 1 1 2 4 4 4 6 2 1 1 1 2 0 1 1 1 1 1 1 2 0 1 2 1 1 3 4 5 9 9 1 2 0 1 2 2 0 3 7 3 2 7 7 7 4 3 3 1 1 12 62 100 17 2 2 3 6 89 8 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 2 1 2 4 2 2 2 2 5 4 12 13 15 9 7 27 9 4 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 5 14 19 4 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 m 6H | 73 72 s 1H | 64 63 t 1H J 44 | 50 50 s 2H | 26 25 qd 1H J 44 162 | 24 22 qd 1H J 44 162 | 18 18 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(C)cc1O | ir: 11 7 7 7 7 5 7 10 9 10 12 7 9 5 4 6 9 6 5 6 7 9 25 15 12 19 16 41 53 45 73 41 28 3 7 21 51 29 23 13 7 6 5 6 5 4 5 5 5 6 5 6 18 18 50 14 6 0 4 11 5 3 7 9 7 5 17 8 7 3 8 18 12 7 7 7 5 8 27 14 4 5 9 11 27 24 14 17 13 28 22 12 5 7 13 15 91 100 28 6 8 7 8 5 6 24 32 14 6 5 6 21 27 39 43 7 0 8 24 24 5 5 7 5 3 5 7 5 8 10 7 4 3 5 6 4 4 5 6 3 3 7 11 14 15 16 20 9 8 7 9 9 20 52 47 5 3 8 6 1 3 9 20 6 4 7 4 2 4 7 4 2 4 6 4 2 4 6 4 2 5 6 4 2 5 6 4 3 5 6 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 6 5 3 4 6 5 4 4 6 5 3 4 6 5 3 4 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 4 6 6 4 3 5 5 5 4 6 5 3 3 5 5 3 4 6 5 3 4 6 6 6 6 7 5 3 4 7 6 4 5 6 9 5 6 11 11 11 34 52 32 10 30 49 70 91 19 10 7 3 6 7 4 3 5 6 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 5 4 3 4 6 4 3 4 6 4 2 4 6 4 2 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 3 3 5 5 4 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 77 77 d 1H J 80 | 68 67 m 2H | 43 42 q 2H J 64 | 23 23 d 3H J 8 | 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. |
CCOC(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1 | ir: 4 3 6 4 3 3 2 3 6 5 3 4 2 6 7 10 26 12 10 13 19 11 11 4 5 5 4 10 8 3 2 1 2 2 3 3 2 3 4 0 2 10 96 39 9 9 17 16 14 15 6 3 3 1 8 5 10 3 3 3 10 8 2 2 3 2 2 2 4 2 5 2 3 4 2 2 4 2 2 2 2 2 4 5 1 2 3 4 5 5 9 2 2 3 3 1 2 2 2 1 1 1 1 1 1 3 2 2 1 1 2 1 1 2 2 4 3 1 1 4 5 7 5 4 4 8 3 1 3 2 4 10 8 5 2 1 2 10 1 1 1 3 4 40 19 5 6 3 3 4 3 8 12 11 16 4 8 23 100 64 19 26 3 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 3 2 2 1 1 1 2 2 3 10 6 6 12 12 3 3 2 2 1 1 1 1 1 1 2 1 1 2 2 7 69 17 6 2 2 1 1 1 2 2 3 4 50 98 40 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 d 1H J 22 | 76 76 d 1H J 88 | 76 75 dd 1H J 21 87 | 75 75 s 2H | 73 72 s 2H | 42 41 q 2H J 66 | 34 34 s 2H | 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. |
O=c1n(-c2cccc(F)c2)ccc2nc(CCl)cn12 | ir: 12 6 4 6 10 3 4 10 4 3 2 3 3 8 1 2 2 1 1 1 1 1 1 2 2 5 4 2 2 2 2 3 11 3 3 4 3 1 2 36 20 41 18 6 9 7 8 57 13 5 2 2 1 1 1 1 1 1 2 10 4 2 3 6 3 11 6 11 27 3 3 1 2 2 2 3 3 4 10 5 12 71 10 5 2 9 5 60 9 6 4 3 6 3 5 8 10 12 4 4 4 5 9 6 2 2 1 3 5 6 6 2 3 3 15 3 2 3 2 2 3 2 2 2 3 7 4 4 6 5 15 5 4 6 5 3 3 4 2 8 53 11 22 30 5 5 3 0 4 37 7 7 5 4 14 11 2 2 1 5 2 2 19 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 5 4 5 3 3 3 5 4 10 35 95 30 100 69 29 20 16 2 3 2 1 2 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 d 1H J 71 | 78 78 t 1H J 9 | 74 74 m 1H | 73 72 m 3H | 64 63 d 1H J 73 | 46 46 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)N(C)c1ccc([C@@H]2CC[C@@H]3CCCCN32)cc1 | ir: 5 2 0 3 8 3 2 5 5 2 3 2 2 1 1 3 2 1 1 4 11 6 1 4 6 2 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 4 4 2 11 15 32 29 14 10 49 15 12 3 4 4 4 1 2 3 2 0 2 3 2 6 6 8 12 12 19 5 2 2 5 4 5 8 10 4 4 3 11 19 7 6 8 12 2 3 2 3 2 2 5 2 1 3 7 4 2 2 6 3 2 2 9 9 2 5 8 5 5 6 6 8 5 4 8 6 5 5 4 3 9 4 8 12 2 6 9 5 11 57 5 4 2 3 3 2 2 2 3 5 5 11 100 25 9 7 5 1 2 4 2 0 1 7 6 8 2 3 1 0 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 3 2 3 4 4 2 9 11 20 0 25 61 12 5 6 4 11 4 3 6 3 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 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; 1HNMR: 73 73 m 2H | 72 71 m 2H | 64 64 dd 1H J 110 165 | 60 60 dd 1H J 23 164 | 59 58 dd 1H J 24 110 | 35 35 tdd 1H J 10 18 55 | 35 35 s 2H | 28 27 m 2H | 27 26 ddd 1H J 35 62 125 | 21 20 ddddd 1H J 17 38 49 68 124 | 20 19 m 1H | 18 17 m 1H | 18 17 m 2H | 16 15 m 1H | 15 13 m 3H | 12 11 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1 | ir: 5 3 2 3 5 5 1 3 4 1 2 7 7 16 4 2 2 15 5 15 1 1 2 1 1 2 1 3 3 14 9 4 3 2 7 1 1 2 2 5 5 4 3 2 5 4 4 6 4 3 4 9 3 5 9 18 19 17 19 4 4 6 8 5 15 8 3 1 4 4 2 1 6 15 4 4 6 3 3 1 1 1 6 3 100 12 2 19 18 7 3 5 4 2 1 6 18 6 4 6 5 2 1 2 0 1 0 0 1 1 0 9 5 22 15 15 11 8 6 17 7 11 11 14 28 5 2 2 3 1 0 2 6 2 1 1 1 1 1 3 15 5 1 3 35 4 16 7 7 22 3 3 3 3 3 1 1 1 0 1 2 6 8 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 2 4 1 5 3 16 27 25 17 6 2 1 1 1 1 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 5 18 54 52 3 2 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 87 86 m 2H | 80 80 d 1H J 22 | 78 77 m 2H | 77 76 m 2H | 76 75 m 2H | 74 74 m 2H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(C)(C)OCCI | ir: 3 6 7 3 2 6 4 4 6 6 11 7 1 3 4 1 1 3 3 3 4 12 4 3 2 2 5 3 2 3 2 1 2 3 3 2 3 7 4 1 2 2 2 1 1 2 2 1 1 2 2 1 2 3 3 3 17 7 2 1 3 6 3 6 3 4 7 2 7 6 5 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 5 3 3 3 2 4 8 9 21 13 14 23 23 8 22 7 10 8 74 13 3 4 3 3 3 2 4 3 3 6 7 3 13 4 7 3 2 5 8 6 11 15 22 26 7 5 3 3 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 4 6 5 2 4 3 4 5 3 3 5 3 9 25 100 22 11 0 2 3 3 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 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: 39 38 t 2H J 38 | 34 34 t 2H J 37 | 33 33 s 3H | 14 14 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(S(=O)(=O)NC2(C(=O)NOCc3ccccc3)CCCC2)cc1 | ir: 2 1 0 1 1 1 1 1 1 1 1 3 5 4 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 5 6 3 2 5 8 5 2 1 1 7 3 1 1 2 2 1 2 2 3 1 1 1 1 4 17 12 6 2 1 1 1 0 3 2 3 8 3 3 3 0 1 2 2 1 1 1 1 1 1 1 0 1 4 9 6 6 1 1 1 4 1 1 0 1 1 1 1 3 4 2 1 2 1 0 1 1 1 1 0 1 1 1 2 4 4 7 6 2 2 2 1 2 2 2 1 3 2 2 1 3 3 4 1 1 1 2 0 1 1 0 1 1 2 14 1 2 6 4 5 3 1 1 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 0 0 1 2 2 1 4 20 5 3 1 1 0 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 2 100 6 12 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 78 77 m 2H | 74 73 m 6H | 71 70 m 3H | 47 47 t 2H J 8 | 38 38 s 3H | 23 22 m 2H | 20 19 m 4H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCCN(O)C1=N | ir: 26 4 5 17 28 65 27 15 12 8 6 2 1 4 4 3 2 3 4 2 2 3 4 2 1 3 3 1 2 4 5 2 2 4 3 2 5 8 12 41 51 58 20 7 3 4 5 5 5 7 3 1 3 9 7 2 3 5 3 1 2 4 7 4 7 12 10 5 4 4 3 2 3 3 2 2 2 3 4 7 2 100 16 2 6 8 32 47 16 24 11 14 8 5 12 9 17 7 7 6 6 4 2 3 4 3 1 2 4 3 0 5 6 3 1 3 4 3 1 5 6 3 3 5 9 6 3 4 9 6 14 5 4 9 7 3 3 2 1 3 4 2 2 3 3 5 6 36 20 0 1 4 3 1 1 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 5 2 0 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 4 2 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 4 2 3 4 3 1 3 4 3 1 2 4 8 12 9 9 4 1 2 4 2 0 3 4 28 86 42 1 2 2 2 3 4 15 47 20 3 2 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 84 83 s 1H | 71 71 s 1H | 35 34 m 2H | 18 17 m 5H | 12 11 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl | ir: 4 5 8 6 25 12 12 11 4 3 5 4 1 7 5 4 2 3 9 2 3 4 3 11 20 5 6 12 4 5 15 7 19 15 19 6 3 22 8 5 19 21 9 33 75 81 34 11 7 5 9 4 20 17 40 100 16 4 3 0 2 4 3 0 4 4 28 22 25 16 9 6 17 5 3 1 3 6 5 1 3 3 1 0 12 11 4 2 3 8 2 1 5 3 3 44 47 29 10 24 6 8 7 2 5 7 2 1 4 3 7 2 16 75 32 11 10 9 11 18 15 4 2 9 9 11 9 7 8 13 5 2 3 3 2 12 68 21 6 8 8 4 15 12 67 57 44 42 24 41 10 43 51 14 25 24 8 11 4 3 2 3 15 17 6 2 2 2 2 0 2 2 1 1 1 2 2 0 1 3 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 2 0 1 1 2 1 1 1 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 1 1 1 1 1 2 0 1 1 1 1 0 2 2 1 1 4 3 3 2 3 2 0 4 7 3 3 5 4 5 8 27 40 46 87 36 13 16 11 3 4 2 1 3 3 1 3 3 4 2 3 3 2 4 6 5 19 11 42 78 22 10 12 6 6 4 4 3 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 99 99 s 1H | 81 80 d 1H J 25 | 80 80 dq 1H J 9 20 | 76 75 m 2H | 74 74 m 1H | 72 72 d 1H J 90 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=S)Nc1nc(OCc2ccc(F)cc2)ncc1F | ir: 1 2 2 2 2 5 7 3 3 3 1 2 1 1 2 4 2 6 5 5 7 7 2 2 5 8 10 4 7 10 11 5 5 4 4 8 14 23 14 3 7 7 5 4 3 3 2 1 2 2 2 3 4 11 6 2 4 7 6 1 1 2 1 0 2 2 1 1 3 5 1 0 1 2 1 7 3 1 1 0 1 1 0 0 1 3 2 2 1 5 1 1 2 2 0 1 8 6 3 1 1 3 3 13 2 1 0 1 3 2 10 6 1 2 2 6 4 5 18 9 4 2 2 2 4 6 9 11 9 3 2 1 0 1 1 0 0 1 1 0 0 35 33 6 6 22 19 100 25 11 3 2 6 0 2 2 3 10 1 1 1 2 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 2 2 1 1 1 1 1 2 1 5 3 11 7 2 2 2 2 3 3 2 2 1 1 1 0 1 1 1 1 1 1 1 1 1 3 10 12 30 15 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 82 81 d 1H J 141 | 75 74 ddt 2H J 8 35 79 | 73 72 m 2H | 55 54 t 2H J 9 | 46 45 q 2H J 66 | 14 14 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(I)c(CCC(C)N(C)CCc2ccc(OC)c(OC)c2)c1 | ir: 1 2 6 2 2 3 4 3 3 3 6 3 1 3 4 3 1 3 3 1 1 3 2 3 6 4 4 2 1 2 2 0 0 2 2 1 2 3 2 1 2 3 3 2 4 2 1 1 2 3 4 0 10 25 47 9 4 2 4 2 4 6 3 12 10 16 6 13 13 25 8 5 4 4 5 2 3 3 2 2 2 3 2 2 2 5 6 15 24 13 9 27 22 11 2 3 3 2 2 3 7 3 3 7 3 2 1 2 3 2 0 3 2 2 1 2 4 3 1 3 4 3 2 4 5 2 2 5 3 2 2 4 6 1 4 2 3 3 3 14 5 3 2 15 5 1 1 7 10 14 10 6 6 4 7 3 2 1 1 2 4 35 3 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 1 1 2 2 1 1 3 2 4 3 4 2 3 2 4 5 8 11 16 23 100 27 8 3 4 2 2 2 1 2 1 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1; 1HNMR: 76 76 d 1H J 81 | 68 68 dd 1H J 22 81 | 68 67 d 1H J 88 | 67 66 ddtd 2H J 8 16 25 43 | 66 66 dt 1H J 9 20 | 39 38 d 6H J 22 | 38 38 s 2H | 29 26 m 8H | 23 23 d 3H J 16 | 19 18 dtd 1H J 68 76 125 | 17 16 dtd 1H J 68 77 125 | 11 11 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCCc1cc(C(C)=O)ccc1OC | ir: 6 3 1 4 7 4 5 6 5 4 6 8 6 3 4 7 8 10 4 15 11 4 2 6 5 3 3 3 26 16 9 7 5 3 6 8 17 17 18 6 6 2 4 5 3 2 3 10 5 1 3 5 5 23 42 45 11 0 9 8 5 4 10 24 7 6 21 31 20 16 10 5 3 2 4 5 3 5 8 7 2 1 4 4 2 2 6 10 4 6 6 8 8 2 6 6 2 2 6 4 2 3 7 11 3 3 7 5 14 18 29 10 6 6 13 6 2 9 21 10 8 7 11 10 6 35 30 55 15 15 27 14 6 5 5 5 4 6 4 4 16 55 44 7 6 16 5 2 3 5 12 19 24 12 5 7 6 4 3 1 2 4 4 13 3 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 4 2 1 3 3 2 2 3 3 1 1 3 3 1 2 3 3 2 2 4 3 3 6 4 4 4 5 5 5 4 5 6 5 5 9 14 29 18 64 100 22 16 9 6 3 3 4 6 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1; 1HNMR: 78 78 dd 1H J 20 84 | 76 76 dt 1H J 9 19 | 69 68 d 1H J 84 | 38 38 s 3H | 34 33 t 2H J 57 | 33 33 s 3H | 28 27 td 2H J 9 80 | 26 26 s 3H | 18 16 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccccc2)cc1 | ir: 4 6 7 7 3 2 3 5 5 9 18 12 2 5 5 5 6 7 5 4 6 2 1 2 3 2 3 2 3 7 22 10 5 6 4 3 10 6 2 3 15 5 3 3 2 1 1 2 3 4 1 2 4 3 4 1 9 91 25 42 6 7 5 7 13 11 10 16 9 15 2 2 1 3 3 2 2 4 6 1 1 1 2 2 10 65 22 6 2 2 5 2 1 1 2 1 3 7 23 13 8 17 14 1 2 4 2 2 1 1 1 1 0 1 1 1 2 3 5 7 13 4 12 8 7 3 4 5 7 17 8 8 22 100 29 12 2 2 3 2 1 3 5 7 2 2 2 3 2 58 10 2 13 5 2 0 1 1 1 1 1 1 2 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 2 2 5 7 9 42 26 9 4 4 1 0 2 3 2 3 8 5 5 9 6 6 3 1 3 3 5 65 43 17 4 8 63 21 4 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 tt 1H J 13 74 | 77 77 m 2H | 74 74 m 2H | 72 71 m 2H | 71 71 dt 2H J 9 68 | 70 69 s 1H | 28 27 d 2H J 9 | 12 12 d 7H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(COCc2ccc3ccccc3c2)on1 | ir: 5 5 5 3 2 14 8 20 11 13 24 28 10 8 3 3 3 2 1 1 0 0 1 1 3 4 2 3 7 1 1 3 1 2 2 1 2 1 2 1 11 18 11 4 1 2 1 1 2 3 10 6 3 2 24 4 3 3 3 6 29 12 7 4 13 21 3 2 11 10 11 15 38 20 17 22 6 2 6 2 2 3 4 11 1 2 1 1 3 1 2 15 6 10 8 2 4 6 3 3 15 25 4 7 6 3 3 2 2 1 0 1 3 3 2 2 3 5 15 14 3 3 4 9 4 7 4 11 12 20 16 10 14 9 9 27 5 2 2 1 1 2 2 1 2 2 17 17 9 3 20 13 35 19 5 8 16 22 4 1 1 1 0 1 0 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 1 4 6 1 1 2 2 2 0 4 7 16 21 34 100 64 45 9 7 10 4 5 2 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 1H | 78 78 m 1H | 77 76 m 2H | 76 75 ddd 1H J 15 69 83 | 75 74 ddd 1H J 11 68 83 | 74 73 ddt 1H J 8 22 81 | 68 68 d 1H J 9 | 49 48 d 2H J 7 | 45 45 t 2H J 9 | 44 43 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. |
Cc1ccc(-c2nc(N3CCCCC3)nc(C)c2C(Cc2ccccc2)C(=O)O)cc1 | ir: 0 0 2 0 1 1 0 1 0 1 1 5 2 2 1 1 1 1 2 2 2 21 28 7 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 11 2 1 2 2 1 0 1 0 0 1 0 1 1 2 1 1 0 0 0 0 1 0 0 0 0 1 1 1 2 0 1 1 1 1 1 1 5 15 2 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 2 2 1 1 1 0 0 0 0 0 0 0 1 0 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 0 0 0 1 1 1 2 1 1 3 1 2 1 1 12 3 4 21 4 3 1 44 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 0 1 1 6 3 5 22 3 2 1 1 0 0 1 1 2 100 3 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; 1HNMR: 77 76 m 2H | 73 72 m 7H | 40 40 t 1H J 86 | 37 37 dd 4H J 61 69 | 34 33 ddt 1H J 9 86 136 | 31 30 ddt 1H J 7 86 134 | 24 24 s 2H | 24 23 d 3H J 10 | 17 16 m 2H | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)OCC(=O)N2Cc1cc(Cl)cc(Br)c1 | ir: 5 1 3 3 4 2 4 4 2 1 1 4 3 2 3 3 4 5 14 5 3 7 14 6 4 3 4 5 8 3 5 7 3 8 2 2 2 1 2 2 2 4 2 3 1 0 1 2 2 1 2 4 3 2 14 22 9 3 11 3 3 1 4 5 12 5 17 24 16 12 7 3 2 2 2 5 3 1 1 2 1 1 2 2 1 1 2 2 2 7 6 3 12 3 2 1 0 1 2 3 3 1 2 1 0 2 5 3 1 4 7 2 0 1 2 1 1 3 2 3 4 9 4 23 7 6 7 4 5 3 3 1 1 3 3 3 1 2 2 0 0 2 2 0 1 2 2 1 0 6 100 3 29 21 4 3 3 17 3 18 2 1 1 3 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 2 1 2 3 2 1 2 2 2 1 3 10 11 4 9 75 34 5 6 6 4 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 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 1 0; 1HNMR: 75 74 m 2H | 73 73 tt 1H J 9 21 | 72 71 d 1H J 88 | 68 67 dd 1H J 23 89 | 65 65 d 1H J 22 | 52 52 t 2H J 8 | 48 47 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. |
CCCCCC1C(=O)CCC1CCOC(C)=O | ir: 2 2 3 3 3 2 1 1 1 1 5 6 3 3 2 1 1 1 3 3 12 14 3 4 14 14 5 3 2 1 1 1 1 0 0 1 7 5 2 2 1 0 1 2 1 1 1 1 12 9 4 2 1 1 1 2 2 1 1 2 1 2 2 5 6 4 6 4 10 9 12 11 7 5 3 2 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 4 2 2 1 2 1 4 8 11 9 28 15 6 7 5 5 13 11 6 9 9 13 15 9 15 9 13 8 18 12 6 17 11 11 3 13 17 5 1 4 1 0 1 1 1 1 2 2 1 1 2 6 37 100 54 4 4 3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 2 3 4 4 5 17 7 4 3 9 8 9 17 31 32 20 5 3 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 42 41 dt 1H J 63 112 | 41 40 dt 1H J 62 112 | 25 24 ddd 1H J 54 73 147 | 24 23 m 1H | 23 22 m 1H | 22 21 dddd 1H J 49 60 79 112 | 21 20 s 2H | 19 17 m 2H | 17 16 dtd 1H J 56 82 137 | 16 12 m 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cc2c(c(OCCCl)c1)OCCC2 | ir: 1 3 2 1 1 2 4 2 1 1 2 1 1 4 4 15 2 3 5 2 2 2 5 3 3 2 2 2 2 3 2 1 1 2 4 9 7 11 4 1 1 3 3 4 4 3 2 1 2 2 2 1 2 2 3 3 2 3 5 3 2 2 3 3 5 85 53 60 18 6 5 5 4 41 3 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 4 1 4 4 19 40 0 7 23 2 6 10 2 10 11 7 4 4 5 12 36 24 5 5 3 9 7 11 7 3 3 5 6 10 8 4 2 2 4 2 1 1 2 1 1 2 3 1 100 6 2 2 1 2 2 1 1 5 8 1 1 2 2 0 1 28 7 3 2 1 40 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 1 2 2 2 2 1 2 2 2 4 5 7 15 6 5 5 4 7 3 5 19 49 27 56 46 41 8 9 2 3 2 6 6 2 2 3 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 67 66 ddt 1H J 9 19 121 | 66 66 dd 1H J 22 121 | 43 43 t 2H J 23 | 42 41 m 2H | 38 38 t 2H J 22 | 29 28 m 2H | 20 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC1CCCc2nc(-c3ccc(N(C)C)cc3Cl)sc21 | ir: 2 2 11 10 4 8 1 21 6 4 3 2 1 0 8 3 11 12 11 9 6 9 3 6 9 1 1 1 1 1 1 1 1 1 2 1 3 2 2 1 0 1 1 1 1 0 10 4 1 9 1 0 7 1 50 100 1 1 2 4 9 24 7 2 4 3 12 36 16 13 6 8 11 4 5 7 4 3 3 3 3 4 4 3 5 1 3 2 8 11 14 1 6 2 5 12 16 7 2 4 22 7 7 6 9 11 8 1 5 3 11 3 2 5 7 5 6 6 7 7 11 16 12 6 17 11 6 14 5 1 1 2 2 2 1 1 2 6 19 2 1 1 5 36 24 42 4 1 1 1 2 5 3 12 14 2 3 1 2 1 1 2 4 41 7 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 1 0 0 0 1 1 1 1 1 3 2 2 3 4 5 3 3 5 5 7 4 18 9 7 21 25 26 4 4 4 3 1 2 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 d 1H J 79 | 70 70 d 1H J 21 | 68 67 dd 1H J 22 79 | 59 58 t 1H J 48 | 29 29 s 5H | 29 28 m 2H | 25 24 dddd 1H J 49 66 90 133 | 22 20 m 2H | 21 21 s 3H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)C=Cc1ccc(OC(F)F)cc1 | ir: 0 1 1 1 1 2 0 1 1 1 1 3 6 6 8 23 22 21 7 5 5 3 3 5 2 2 2 1 1 3 5 32 26 10 11 20 13 5 6 5 2 5 2 1 1 1 1 1 1 2 1 2 9 9 12 2 4 4 4 7 18 5 6 4 1 1 1 1 1 16 1 2 4 10 28 39 31 14 11 13 21 9 4 5 2 2 5 2 3 5 1 1 1 2 1 1 2 1 2 5 3 2 1 2 4 5 1 1 1 2 1 1 1 1 1 1 2 1 0 3 2 2 1 2 4 5 2 1 1 2 1 11 6 5 2 2 1 2 1 1 1 1 2 3 4 21 23 21 8 3 4 5 6 4 2 2 4 26 7 10 12 2 2 2 1 2 4 3 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 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 1 1 1 1 0 0 1 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 2 2 2 8 10 13 12 27 20 11 5 1 1 1 1 1 1 1 1 1 1 2 4 10 41 73 6 6 6 2 1 2 2 3 3 4 5 100 55 5 5 4 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 2H | 73 72 m 1H | 72 72 s 2H | 71 71 m 2H | 66 66 s 0H | 62 62 d 1H J 159 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CCC2(CC1)OCCO2)c1ccc(-c2cccc(F)c2)nc1 | ir: 1 1 3 4 1 3 2 1 1 4 1 1 0 1 1 1 2 2 0 1 7 1 0 0 0 1 2 4 5 3 5 1 1 1 1 1 2 2 2 4 14 36 100 7 4 2 4 6 3 4 2 1 12 15 7 3 2 6 2 4 1 3 1 0 1 3 1 3 6 9 4 6 1 1 1 2 2 2 1 2 6 1 1 0 1 1 1 1 2 1 4 3 5 4 0 0 1 1 1 1 1 1 0 3 4 1 2 5 3 2 1 2 5 17 12 4 5 7 3 4 4 5 4 8 7 9 4 2 5 2 1 2 2 2 1 1 2 7 22 10 12 5 2 5 29 3 12 10 6 3 6 25 8 2 9 4 2 0 1 2 22 3 3 13 2 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 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 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 3 2 2 4 3 1 2 2 3 3 9 3 10 27 26 7 4 2 1 1 1 0 1 1 1 0 1 1 1 2 2 2 1 1 5 4 1 28 33 5 2 1 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 90 89 d 1H J 20 | 81 80 dd 1H J 19 83 | 79 78 d 1H J 84 | 78 77 m 2H | 75 75 m 1H | 74 73 d 1H J 73 | 72 71 m 1H | 39 39 s 3H | 38 38 dp 1H J 47 73 | 20 19 dddd 2H J 47 76 92 139 | 18 17 m 4H | 17 15 dddd 2H J 46 75 93 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-c3ncccn3)cc2)C1c1cccs1 | ir: 2 2 1 2 2 7 4 3 20 8 5 8 4 3 2 2 2 2 2 3 3 3 2 2 4 3 11 21 7 18 6 13 11 8 13 46 8 8 22 23 48 23 9 38 7 16 14 10 18 42 17 64 100 5 6 5 2 0 4 4 6 2 3 5 4 3 7 8 3 2 7 4 7 7 23 22 17 11 5 4 2 6 3 3 2 5 4 6 17 7 9 8 2 5 4 4 4 3 8 4 3 3 4 4 9 28 8 3 2 2 3 7 3 3 3 3 0 3 5 6 3 5 9 12 6 21 48 16 9 5 6 16 4 5 7 4 2 6 10 43 15 6 38 32 22 17 58 5 16 6 11 67 40 46 38 19 29 7 4 3 22 3 2 7 2 3 2 1 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 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 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 2 5 7 3 4 6 6 14 27 82 32 34 36 17 12 4 5 5 3 2 2 2 2 2 2 3 2 1 3 3 3 13 16 16 12 9 4 3 2 2 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 97 97 s 1H | 87 87 d 2H J 40 | 80 79 m 2H | 78 77 dd 1H J 20 82 | 77 76 m 2H | 75 75 m 1H | 75 74 m 2H | 74 73 dd 1H J 16 53 | 72 71 m 1H | 71 71 t 1H J 40 | 71 70 dd 1H J 53 68 | 55 54 dd 1H J 7 64 | 50 50 m 1H | 40 39 dt 1H J 59 126 | 39 38 dt 1H J 60 128 | 37 35 m 2H | 33 33 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)cc(CCCBr)c1 | ir: 2 1 0 1 2 1 0 1 2 1 0 1 2 2 3 2 2 1 1 1 2 1 0 2 11 13 3 2 2 4 8 15 3 0 1 2 2 2 3 7 5 4 1 3 5 4 2 2 1 0 1 2 1 0 1 3 2 3 4 8 6 6 5 6 4 3 6 5 11 19 6 8 14 20 13 10 4 1 2 2 1 0 2 2 0 0 2 2 1 2 3 8 25 29 38 18 5 3 4 2 1 2 3 2 6 16 9 3 3 3 5 7 9 3 2 3 7 8 16 4 1 4 6 5 3 5 4 16 29 11 3 4 1 3 2 1 1 1 2 1 0 1 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 2 4 27 31 2 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 5 4 3 5 5 15 7 4 3 5 8 4 9 8 21 14 15 100 55 29 11 13 6 9 3 2 2 1 3 2 3 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 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 69 68 dd 2H J 11 22 | 68 67 td 1H J 8 22 | 34 34 t 2H J 48 | 27 26 tt 2H J 8 73 | 23 22 s 6H | 21 21 tt 2H J 48 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC(=O)c2c(CCCCCCCCBr)cccc21 | ir: 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 2 2 2 3 2 2 2 3 3 2 2 3 2 2 3 9 2 3 3 4 2 4 10 31 7 22 19 23 4 4 3 8 4 3 2 3 3 3 2 2 2 2 3 2 2 2 2 2 2 2 2 2 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 6 3 2 3 2 2 2 3 3 3 3 4 3 5 3 3 3 2 3 8 9 8 4 5 6 24 5 4 4 10 2 2 3 3 3 3 17 5 5 3 2 2 2 2 2 2 3 7 5 3 2 2 3 3 5 2 2 2 2 2 2 3 3 3 6 5 6 4 50 5 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 4 3 3 3 3 2 3 3 5 11 4 9 13 11 4 3 3 2 2 2 3 2 2 2 3 2 1 3 3 2 1 3 4 1 0 10 100 15 9 0 1 4 3 1 1 3 3 1 2 3 2 1 3 3 2 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 99 99 s 1H | 78 77 dd 1H J 12 78 | 74 74 t 1H J 77 | 73 72 dq 1H J 10 78 | 34 34 t 2H J 47 | 29 28 td 2H J 9 81 | 18 17 tt 2H J 48 76 | 17 16 m 2H | 15 14 dq 2H J 70 78 | 14 13 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccccc1-c1ccccc1 | ir: 1 0 0 0 0 0 0 0 1 2 2 0 0 0 1 2 0 1 0 0 0 1 2 0 0 0 0 0 0 1 3 4 4 1 1 1 7 6 2 2 9 100 7 30 3 1 2 4 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 1 2 10 4 1 1 19 4 11 4 4 23 3 2 2 9 5 6 3 2 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 1 1 0 1 1 0 0 0 2 1 0 3 2 1 1 2 1 1 0 1 1 1 2 8 2 1 2 4 44 2 5 40 4 13 8 2 1 4 13 7 4 17 10 4 1 8 1 0 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 1 0 1 1 3 1 2 3 8 11 7 27 51 34 25 3 7 2 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 dd 1H J 13 77 | 75 75 m 2H | 75 74 m 2H | 74 73 m 1H | 73 73 ddd 1H J 13 75 85 | 72 71 td 1H J 11 76 | 70 69 dd 1H J 12 82 | 46 46 p 1H J 56 | 13 13 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C=O)c(C)[nH]c12 | ir: 12 66 38 43 34 16 16 10 10 12 15 10 4 3 3 2 3 3 2 6 5 11 5 5 12 3 10 100 40 13 5 3 8 12 8 15 19 41 15 4 5 6 8 8 6 11 33 11 4 4 5 14 5 4 2 3 2 1 1 2 3 4 10 13 5 18 49 8 10 12 9 29 20 26 4 2 3 11 3 2 2 2 2 1 1 2 15 5 4 4 4 5 9 8 19 12 1 4 5 5 3 5 3 15 25 32 8 8 15 5 5 4 7 23 32 17 10 17 4 7 10 3 1 3 11 11 5 8 17 9 10 13 8 9 5 36 10 10 56 25 21 10 21 12 3 2 5 25 4 4 27 3 16 3 2 6 10 97 24 16 3 17 27 39 4 2 3 0 1 1 1 0 1 1 1 1 2 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 2 4 2 5 5 2 1 2 2 3 2 3 4 4 2 5 21 23 8 13 66 34 13 4 2 2 1 1 2 1 1 2 2 2 3 1 3 1 1 4 5 1 6 11 17 44 64 80 23 15 13 8 4 6 3 1 1 2 1 0 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 100 100 s 1H | 74 73 s 1H | 71 70 t 1H J 79 | 70 70 m 1H | 70 69 dq 1H J 9 78 | 67 66 t 1H J 56 | 49 48 d 2H J 56 | 31 31 s 5H | 27 26 qd 2H J 8 75 | 25 24 s 3H | 23 22 d 3H J 7 | 12 12 t 4H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOc1ccc(-c2csc(N)n2)cc1C(F)(F)F | ir: 2 2 1 2 1 1 1 1 2 3 1 2 1 1 1 2 2 1 1 1 2 1 2 3 3 2 3 2 4 4 3 2 4 4 4 3 3 9 10 13 7 9 3 7 4 5 6 4 3 3 5 3 12 33 23 10 8 0 4 4 2 1 2 1 2 10 11 3 4 7 7 5 7 5 7 3 6 10 6 6 1 1 1 2 1 3 1 2 3 8 2 5 6 4 13 33 3 6 6 16 6 2 4 2 2 2 2 5 12 24 5 7 12 7 6 6 4 8 12 9 7 8 7 8 7 8 6 9 9 2 2 5 4 5 8 11 5 3 1 1 1 1 4 9 41 12 7 5 2 3 5 6 28 21 8 4 1 1 1 0 0 1 0 0 1 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 0 1 1 1 1 1 2 5 3 3 1 5 3 2 2 1 2 3 3 17 24 8 47 100 37 22 8 4 3 2 2 2 2 1 2 2 4 9 9 14 5 3 4 2 3 13 14 3 2 1 2 2 1 1 3 5 2 2 1 2 1 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; 1HNMR: 80 80 dq 1H J 13 25 | 75 74 dd 1H J 20 81 | 71 70 m 2H | 61 61 s 2H | 41 40 t 2H J 53 | 19 18 qt 2H J 53 78 | 11 11 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cnccc1C(=O)O)c1cccc(Br)c1 | ir: 3 1 1 2 4 2 4 9 7 3 5 3 4 4 2 4 6 14 20 9 17 25 37 71 31 9 8 11 10 7 2 7 4 5 3 3 12 14 2 6 7 4 6 54 29 6 5 4 8 3 1 4 4 2 2 3 2 0 2 2 1 0 2 3 1 1 2 3 4 5 8 8 8 15 12 2 16 31 31 4 7 28 7 4 1 5 6 10 5 6 4 4 3 2 2 2 1 3 3 5 1 1 2 2 1 1 2 2 1 3 10 4 1 3 10 8 15 8 7 11 3 3 5 9 13 7 2 2 1 2 2 3 5 43 9 2 3 5 4 3 2 2 3 4 4 6 13 16 3 3 3 2 5 9 9 6 9 9 2 2 3 5 4 1 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 2 0 2 3 2 0 10 16 26 5 3 3 2 0 3 5 7 100 57 1 3 3 1 1 3 3 2 1 2 3 3 15 23 6 5 6 3 1 2 1 1 1 2 1 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 2 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; 1HNMR: 91 91 d 1H J 12 | 83 83 dd 1H J 14 45 | 81 81 t 1H J 22 | 80 79 ddd 1H J 12 22 80 | 78 77 d 1H J 45 | 77 77 ddd 1H J 11 21 80 | 75 75 t 1H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2ccccc2c(I)c1OC | ir: 14 38 17 9 6 11 7 5 2 3 2 2 2 3 1 4 5 4 22 14 5 1 9 4 2 1 2 2 3 5 2 3 3 1 2 3 11 3 1 2 2 3 31 32 5 0 3 5 16 3 1 3 1 0 2 3 4 0 2 4 10 14 9 3 8 4 2 2 14 7 2 3 3 1 3 5 9 1 2 3 1 1 2 2 1 1 2 14 18 2 2 2 1 1 3 2 1 8 2 3 3 2 2 2 2 1 6 11 1 5 16 40 3 2 5 6 23 4 5 4 2 7 5 3 21 9 3 2 3 2 2 1 2 3 5 7 4 4 17 19 7 5 7 24 11 19 10 13 100 23 6 4 15 8 7 22 3 3 7 1 1 2 2 1 1 2 1 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 2 3 3 4 2 12 8 26 85 17 6 16 6 3 0 2 3 1 0 2 2 1 0 2 2 1 0 1 2 1 1 1 2 1 0 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 86 86 d 1H J 22 | 79 79 dd 1H J 12 73 | 78 78 m 1H | 75 75 td 1H J 13 74 | 74 74 td 1H J 11 72 | 39 39 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1ccc(O)c(O)c1)Nc1ccccc1-c1cc2ccccc2[nH]1 | ir: 5 2 0 6 9 7 3 8 16 12 27 5 2 2 2 0 1 1 3 1 1 1 2 4 1 1 2 1 3 6 2 1 3 2 7 2 3 1 3 5 2 1 9 7 3 3 15 5 2 0 1 1 3 3 1 10 1 1 1 0 1 1 0 1 0 0 1 2 4 1 0 0 0 0 1 2 3 6 7 5 2 1 1 3 1 1 5 15 21 8 10 2 6 6 3 1 2 1 1 2 1 1 7 5 4 2 1 1 0 0 1 1 1 0 0 0 0 1 3 1 1 0 0 0 2 1 2 2 0 0 0 1 0 1 1 3 2 2 2 1 0 1 2 4 2 1 38 22 8 4 8 2 7 4 5 1 0 1 2 0 1 3 5 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 1 0 0 1 1 0 0 0 1 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 3 1 0 3 25 6 7 3 6 3 6 84 100 34 8 2 1 1 0 0 0 1 1 1 1 3 5 6 13 9 9 10 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 98 s 1H | 85 85 s 1H | 76 76 dd 1H J 13 77 | 75 75 ddd 2H J 14 30 76 | 74 74 m 3H | 72 72 td 1H J 15 77 | 72 71 d 1H J 22 | 71 71 ddd 1H J 11 71 79 | 71 70 td 1H J 14 73 | 68 68 ddt 1H J 9 17 91 | 68 67 d 1H J 90 | 67 67 dt 1H J 8 17 | 60 60 s 1H | 37 37 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N)c(C)c1C | ir: 2 13 26 7 11 18 7 11 6 4 3 3 2 4 3 2 1 2 2 4 3 2 4 4 1 1 1 2 1 1 1 2 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 31 16 12 1 2 2 2 3 4 2 3 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 2 2 2 1 1 1 1 1 2 2 1 1 0 0 1 6 0 1 1 1 0 1 1 6 1 2 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 3 3 0 0 3 4 1 15 33 22 10 5 0 4 6 18 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 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 2 3 2 3 6 7 7 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 22 4 24 1 1 0 0 1 1 0 0 4 100 8 18 0 0 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 d 1H J 82 | 66 66 d 1H J 84 | 39 39 s 2H | 38 38 s 3H | 21 21 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1ccc2[nH]c(COc3ccc(C(F)(F)F)cc3)nc2c1 | ir: 10 7 15 17 16 4 3 4 5 2 1 3 6 10 7 9 7 4 2 11 10 8 15 18 6 6 3 3 3 3 2 2 3 4 4 2 2 2 1 2 1 1 2 2 3 2 2 3 2 3 4 4 9 11 36 20 6 3 4 4 3 0 5 8 5 9 6 8 19 12 13 6 4 3 6 5 5 4 5 6 27 17 45 23 33 37 49 76 40 31 21 12 26 9 9 10 9 7 10 26 8 11 7 5 15 6 13 23 3 4 8 8 53 10 14 16 40 66 35 14 13 7 6 5 12 10 6 19 3 4 2 2 2 3 2 1 2 6 22 8 5 2 2 5 4 26 12 5 16 9 4 6 15 19 3 8 3 2 2 1 2 2 3 2 4 2 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 1 2 2 3 3 2 2 3 2 3 4 4 7 17 24 44 53 11 6 2 3 2 3 2 2 2 2 1 2 4 2 1 4 6 16 47 21 12 6 40 100 84 70 18 2 3 4 3 1 3 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 94 93 s 1H | 83 82 dq 1H J 13 25 | 82 81 d 1H J 123 | 81 80 m 2H | 78 77 dtd 1H J 15 27 125 | 77 76 m 3H | 75 74 s 2H | 71 70 m 2H | 53 53 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1cccc2c1CC2CCCCl | ir: 2 1 0 1 1 1 0 4 1 2 1 1 1 1 1 1 2 2 17 7 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 0 1 1 2 1 4 15 16 23 4 2 3 2 1 1 2 1 0 1 3 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 5 4 1 1 1 2 2 8 2 1 3 12 65 34 14 0 8 9 1 1 1 2 4 5 1 1 2 2 1 1 1 0 2 2 13 9 5 1 3 6 4 3 1 1 2 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 2 2 11 11 1 1 1 0 1 0 0 1 2 2 0 0 1 0 2 14 5 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 3 1 0 0 0 0 0 0 1 1 0 0 1 1 2 3 2 1 3 2 2 1 2 4 4 4 7 3 13 10 2 2 1 1 0 4 42 100 10 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 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; 1HNMR: 70 70 dd 1H J 75 82 | 68 68 dt 1H J 9 75 | 67 67 dd 1H J 13 84 | 60 59 s 1H | 36 35 m 2H | 30 29 m 2H | 28 27 m 1H | 21 20 m 1H | 19 18 m 1H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 | ir: 3 2 4 3 2 2 2 2 2 1 2 4 10 3 7 5 5 12 8 16 7 4 5 3 3 17 4 3 2 4 3 12 10 12 8 4 14 17 5 2 8 7 2 2 2 2 2 1 2 3 3 1 4 9 12 10 3 3 2 1 2 2 2 2 7 9 5 4 4 2 3 2 2 3 3 5 6 6 2 1 1 2 1 3 2 3 2 6 3 2 4 8 3 6 5 8 7 4 3 3 2 5 5 5 4 5 5 4 9 2 3 2 2 2 1 2 1 1 2 4 17 4 3 2 2 2 2 1 2 2 3 2 3 3 4 4 3 4 3 5 10 12 8 9 2 3 3 1 1 2 2 1 9 18 10 5 5 74 100 14 11 2 5 3 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 4 4 3 2 2 3 2 4 6 8 30 11 8 4 9 3 2 2 2 1 2 1 1 2 2 2 2 3 23 2 2 2 2 1 1 2 9 4 2 2 4 25 9 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 94 94 d 1H J 70 | 76 76 dd 1H J 49 90 | 74 73 dd 1H J 46 73 | 73 72 dd 1H J 25 121 | 72 71 dd 1H J 91 102 | 71 70 m 2H | 70 70 s 2H | 45 44 dd 1H J 51 103 | 42 41 dd 1H J 52 102 | 33 32 tt 1H J 51 77 | 31 31 dd 1H J 77 152 | 30 29 m 1H | 29 28 td 2H J 11 74 | 28 28 m 1H | 27 26 dt 1H J 64 121 | 26 25 dt 1H J 65 121 | 20 17 m 6H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CN1C[C@H](c2ccccc2)CC[C@H](N)C1=O | ir: 7 5 2 3 3 4 1 2 4 3 3 7 7 4 1 3 4 3 2 1 2 1 1 2 2 2 2 3 3 6 8 4 3 7 34 4 5 5 10 9 18 43 6 5 2 1 2 6 3 2 7 12 8 14 3 5 6 1 2 3 7 9 37 10 10 4 8 3 7 10 10 5 11 6 2 5 6 3 4 10 26 4 4 9 1 2 2 3 2 1 5 5 4 4 4 3 2 4 5 3 2 2 3 2 1 4 10 12 4 3 3 4 6 3 3 3 3 5 6 4 3 5 11 11 17 8 23 5 5 7 7 14 10 59 18 11 8 2 2 3 3 2 3 6 33 11 10 3 31 6 2 1 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 1 1 1 1 1 1 1 2 2 2 2 2 3 4 3 2 2 2 4 2 4 9 7 7 9 18 13 6 3 2 1 1 1 1 1 1 2 3 6 16 15 13 4 5 1 1 9 100 58 8 3 1 3 2 0 0 2 1 0 0 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 m 6H | 41 40 m 2H | 38 37 m 2H | 36 35 dd 1H J 59 122 | 35 34 d 2H J 71 | 31 30 dddd 1H J 59 67 75 83 | 22 21 dddd 1H J 59 86 93 145 | 20 19 m 2H | 18 17 m 1H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(NC(=O)OC(C)(C)C)c1N | ir: 2 10 5 6 3 4 9 7 15 13 33 7 6 3 11 19 18 22 18 17 14 12 10 8 9 8 8 10 3 20 11 23 35 33 35 35 39 20 17 11 8 15 22 4 8 11 8 42 50 9 5 5 4 7 6 8 6 6 2 3 3 5 7 1 3 1 4 5 4 2 2 1 2 2 2 2 2 1 2 8 4 6 3 1 2 2 1 1 33 2 2 1 1 1 5 5 3 8 6 3 4 2 1 1 1 1 2 2 11 18 26 2 5 3 2 2 4 2 6 3 3 3 1 2 1 2 3 4 3 5 10 8 3 2 2 9 14 4 3 2 4 3 24 55 23 2 4 4 6 29 25 32 25 62 30 9 2 1 2 30 5 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 2 2 1 5 6 18 2 4 43 25 13 2 1 2 3 2 1 2 3 1 1 1 2 1 3 5 11 50 8 4 4 5 46 100 33 6 6 3 64 40 3 2 2 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 1; 1HNMR: 74 73 dd 1H J 13 80 | 72 71 s 1H | 70 70 m 1H | 68 67 dd 1H J 13 79 | 46 46 s 2H | 39 39 s 3H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OC(=O)C=C1N1CCCC1 | ir: 13 16 11 4 3 6 8 29 10 9 2 4 3 2 1 3 3 2 0 2 3 1 2 2 3 5 23 9 3 1 2 3 2 1 2 2 1 1 1 2 2 0 2 2 2 1 3 2 2 1 2 3 2 0 2 15 4 1 3 6 4 9 11 4 7 1 2 4 3 1 2 4 5 13 8 23 45 12 4 5 3 2 3 10 2 9 25 13 24 20 21 13 34 10 7 8 13 9 19 7 2 3 3 3 2 8 30 14 10 4 10 6 30 39 25 6 4 6 4 6 10 8 17 12 13 8 7 7 5 19 8 9 8 8 2 3 2 2 2 3 8 7 7 3 1 2 2 1 1 2 2 1 2 2 2 1 2 3 15 70 76 8 2 1 1 2 2 1 2 3 1 1 2 2 2 0 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 2 1 2 2 1 1 3 3 1 4 6 3 2 3 6 5 3 4 5 7 3 9 30 32 39 86 100 11 3 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 55 55 s 1H | 35 34 dt 4H J 19 38 | 19 18 m 5H | 15 14 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCCCO)CC[C@]4(C)[C@H]3CC[C@]12C | ir: 4 8 9 8 15 12 12 12 21 28 23 25 36 34 18 43 14 11 16 6 8 7 7 3 4 4 6 2 2 3 2 1 1 3 4 2 4 7 4 6 4 11 3 2 3 8 16 6 15 4 3 3 13 3 3 2 2 4 4 7 6 6 6 3 4 13 8 8 12 8 20 14 8 7 29 35 16 5 4 2 4 4 6 5 14 13 35 27 7 17 88 29 9 21 99 100 24 14 5 8 13 8 13 8 17 9 26 31 20 31 8 13 36 12 11 12 34 27 34 19 10 13 13 8 11 6 5 10 8 6 10 4 4 4 2 10 10 3 2 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 10 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 2 1 2 3 2 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 3 7 3 5 8 17 14 11 13 16 18 9 19 38 12 79 9 31 10 3 4 3 9 17 81 22 6 5 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 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 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 54 53 tdt 1H J 9 18 48 | 38 37 tt 1H J 35 63 | 36 35 q 2H J 58 | 35 35 dt 1H J 62 112 | 34 34 dt 1H J 62 112 | 28 27 t 1H J 59 | 25 24 ddq 1H J 11 37 154 | 22 21 ddq 1H J 9 62 154 | 20 19 m 2H | 18 17 m 4H | 17 11 m 27H | 11 9 m 1H | 10 10 s 3H | 10 9 m 4H | 9 8 dd 6H J 13 68 | 7 7 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)Oc1ccc(C(=N)NO)cc1Cl | ir: 6 7 13 7 10 11 11 15 22 12 16 18 0 16 41 11 7 9 16 10 10 21 7 6 7 3 6 4 2 7 6 3 3 6 6 4 4 4 4 2 2 4 6 2 3 2 2 3 1 2 1 1 2 0 11 2 6 3 2 3 3 3 3 6 5 4 11 4 6 4 3 2 2 1 2 1 3 4 5 4 16 17 17 7 3 3 5 8 3 3 2 4 1 6 16 20 34 22 9 5 9 3 2 3 3 2 1 1 1 2 0 1 2 1 1 3 2 2 4 3 2 2 1 3 5 3 1 1 2 1 1 2 1 1 2 1 2 6 13 27 65 10 38 17 15 18 5 2 3 3 6 4 3 3 1 2 1 0 1 1 1 0 3 2 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 2 2 0 1 2 1 1 1 2 2 2 3 3 3 4 6 6 14 15 12 12 7 3 16 11 13 96 100 24 16 5 3 4 10 30 70 5 4 4 3 3 14 20 30 26 9 14 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 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 92 91 d 1H J 24 | 77 77 s 1H | 77 76 d 1H J 21 | 75 74 dd 1H J 21 83 | 70 70 d 1H J 84 | 64 64 d 1H J 24 | 44 43 dddd 1H J 25 39 53 69 | 19 18 dqd 2H J 55 72 128 | 16 15 dqd 2H J 55 73 128 | 10 10 td 6H J 15 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCC1(c2ccc(F)cc2)CCCCC1 | ir: 4 5 10 4 3 2 3 1 1 2 4 5 2 3 2 1 3 4 1 1 2 4 8 1 3 5 3 1 1 1 1 1 0 2 4 2 1 1 2 2 4 4 8 4 2 7 4 4 4 6 3 7 13 31 47 31 31 19 9 4 4 7 5 3 5 2 4 3 2 16 5 2 1 2 1 2 2 1 1 1 1 1 0 0 1 4 3 1 1 8 0 1 3 7 4 3 8 19 14 5 12 4 4 4 2 2 2 2 3 7 9 8 8 14 15 24 1 7 22 16 11 14 18 6 6 6 11 9 3 10 7 21 6 14 0 3 3 2 3 6 4 8 5 20 100 14 16 6 15 26 38 8 4 6 3 4 2 2 2 1 0 1 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 2 1 1 3 1 2 2 7 9 11 5 10 3 4 6 9 6 39 42 47 83 41 26 6 8 2 3 2 4 2 1 1 1 0 0 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; 1HNMR: 72 72 m 2H | 71 70 m 2H | 37 36 s 2H | 25 24 t 2H J 86 | 21 20 m 2H | 19 18 td 2H J 7 78 | 18 17 m 2H | 17 16 m 4H | 16 16 s 0H | 15 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)C(C)(C)O)cc(C)c1OCCOC(=O)C(=O)c1ccccc1 | ir: 8 4 3 2 2 2 2 1 3 1 1 1 1 2 1 3 3 2 0 1 2 0 2 1 1 1 1 1 1 2 1 14 4 8 26 6 6 8 5 9 7 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 4 0 2 3 2 1 4 5 3 8 4 4 2 3 3 2 2 3 9 8 12 8 5 1 1 2 1 1 1 2 4 23 2 4 3 3 3 2 3 4 8 12 11 13 1 2 2 1 1 1 1 2 1 1 2 1 1 3 2 1 1 2 3 4 2 6 5 2 2 2 2 2 5 4 3 3 11 14 9 11 11 3 6 14 15 9 4 2 1 1 1 1 1 1 1 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 3 14 8 4 11 38 15 10 3 2 3 12 13 100 20 8 3 0 1 2 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 0 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 76 75 m 5H | 46 45 t 2H J 50 | 43 43 t 2H J 51 | 36 36 s 1H | 22 22 s 6H | 17 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1S(C)=O | ir: 11 40 38 7 5 5 1 4 4 4 8 1 1 1 1 1 0 1 1 1 3 1 8 5 2 1 1 1 2 1 1 2 1 1 1 1 1 3 3 1 0 12 22 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 8 4 6 3 1 2 2 5 11 2 2 3 3 2 1 1 2 2 3 1 0 1 1 0 3 1 1 0 1 1 1 0 1 2 1 0 2 3 3 100 5 0 19 5 2 2 1 3 1 1 2 4 2 1 1 1 1 1 1 1 1 2 2 0 1 2 1 1 2 8 7 1 3 3 3 1 1 1 0 0 1 23 1 1 5 16 23 3 2 2 1 11 2 8 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 2 2 1 0 1 1 1 0 2 2 3 3 2 5 6 5 4 15 4 3 1 0 1 1 1 0 1 1 0 0 1 1 3 1 1 1 1 1 1 3 4 12 13 3 3 1 1 1 0 0 1 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 dd 1H J 14 76 | 78 77 s 1H | 76 75 m 1H | 75 74 m 2H | 50 49 h 1H J 10 | 41 40 q 4H J 71 | 28 27 s 3H | 23 22 d 6H J 9 | 12 12 t 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1c(C(F)(F)F)ccc2nc(Cl)n3ncnc3c12 | ir: 9 6 5 12 10 6 5 7 26 10 3 7 9 6 6 9 10 6 5 11 10 5 4 8 15 14 5 8 8 5 5 8 8 6 6 15 10 4 6 9 16 6 5 9 7 4 8 19 8 3 6 9 9 4 15 32 9 6 12 13 9 13 20 24 59 17 10 10 6 5 7 10 13 16 12 11 5 5 7 8 5 4 7 7 6 13 25 10 6 7 17 9 4 6 10 13 7 9 31 14 6 19 9 8 5 13 8 8 4 6 9 9 5 14 18 73 14 10 17 13 6 9 8 6 6 7 11 12 7 8 9 12 4 7 7 6 14 16 8 6 5 7 7 5 5 7 7 5 9 22 12 33 6 7 6 5 7 8 7 6 6 6 6 11 3 20 7 0 5 10 6 2 6 9 6 3 6 9 6 4 6 8 5 4 6 8 5 4 7 7 5 4 7 7 5 4 7 7 5 5 7 7 4 5 7 7 4 5 7 7 4 5 8 6 4 5 8 6 4 5 8 6 4 6 8 6 4 6 8 6 4 6 8 6 4 6 8 5 4 6 8 5 4 6 7 5 4 6 7 5 4 7 7 5 5 7 7 5 5 7 7 5 5 7 7 4 5 8 7 4 5 8 6 4 6 8 6 4 6 9 7 7 9 10 9 19 33 100 99 30 14 18 9 6 7 9 5 4 6 7 6 5 7 7 5 5 7 7 5 5 7 7 5 5 7 7 5 5 7 7 5 5 7 6 5 5 7 6 4 5 7 6 4 5 7 6 4 6 7 6 4 6 7 6 4 6 7 6 4 6 7 5 4 6 7 5 4 6 7 5 5 6 7 5 5 6 7 5 5 6 7 5 5 7 6 5 5 7 6 5 5 7 6 5 5 7 6 4 5 7 6 4 6 7 6 4 6 7 6 4; 1HNMR: 85 85 s 1H | 80 79 ddq 1H J 24 49 121 | 76 76 d 1H J 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N5CCCCC5)CC4)cc3n2)cn1 | ir: 2 2 2 2 4 3 2 2 2 2 2 1 3 2 2 2 2 3 2 2 2 1 2 1 1 1 4 2 2 2 2 3 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 1 3 4 9 4 4 6 8 7 13 8 5 9 16 4 2 1 3 2 1 1 2 1 3 1 3 2 1 1 2 2 1 4 6 1 2 3 3 2 2 2 8 2 2 2 2 1 2 2 2 1 2 5 3 2 1 1 1 1 1 1 2 1 2 2 3 3 1 2 1 1 1 2 1 1 1 3 2 5 2 2 2 2 1 2 1 1 1 1 2 4 3 2 3 3 3 4 6 11 10 12 3 4 6 5 3 2 30 10 3 2 1 1 3 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 3 4 1 1 2 3 2 4 1 1 1 1 2 1 1 1 2 1 1 1 2 1 4 3 2 1 1 2 2 1 1 4 3 0 13 100 2 4 3 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 s 2H | 69 69 t 1H J 9 | 66 66 s 2H | 39 38 m 6H | 37 36 m 4H | 28 28 ddd 2H J 49 77 119 | 26 25 p 1H J 55 | 26 25 m 4H | 25 24 ddd 2H J 49 77 123 | 19 18 ddt 2H J 52 77 117 | 16 15 dddd 6H J 37 58 113 121 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(F)cc1C | ir: 1 2 4 1 2 3 5 2 1 3 4 6 4 5 6 21 18 4 7 3 4 5 4 5 11 7 3 1 6 9 3 1 1 2 3 3 9 7 2 1 1 2 2 1 1 2 1 1 1 2 2 4 20 29 57 28 3 5 5 2 2 3 4 13 13 15 7 4 4 14 25 21 7 8 7 0 4 3 1 1 2 3 1 1 3 12 10 7 4 3 6 5 2 2 1 1 2 2 1 1 3 3 4 7 6 10 10 2 4 2 0 1 3 4 3 1 3 9 8 6 22 21 25 11 10 8 3 2 3 3 2 3 4 2 2 2 3 4 9 7 25 38 29 7 2 4 3 2 3 6 39 56 17 12 7 3 2 3 2 2 6 54 41 6 2 0 1 2 1 0 2 3 2 1 2 2 1 0 2 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 7 6 1 3 2 1 2 3 2 1 7 9 14 4 20 25 19 100 43 11 5 4 7 3 2 1 2 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 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: 77 77 dd 1H J 49 81 | 71 70 ddd 1H J 22 81 103 | 70 69 m 1H | 26 25 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cccc(CO)n1 | ir: 6 5 2 8 5 15 32 9 3 4 4 4 4 2 4 1 2 2 3 1 2 5 3 2 4 4 2 2 5 28 3 1 5 10 14 4 4 1 7 4 3 5 4 4 12 18 32 17 3 8 4 3 9 13 4 4 4 4 6 4 3 1 3 3 11 7 1 0 1 1 1 0 1 2 1 0 2 2 7 20 8 14 10 25 31 34 58 48 38 33 24 14 11 8 6 4 2 2 4 3 1 2 1 11 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 4 2 1 1 2 1 3 2 5 30 34 16 11 2 1 1 1 2 1 1 1 1 1 0 1 2 2 5 5 50 33 12 8 0 1 1 1 1 2 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 2 2 1 1 3 2 0 1 3 3 1 26 100 66 11 3 0 4 3 12 44 49 2 3 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 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 0 1 1 0 0 1 1 0 1 1; 1HNMR: 95 95 s 1H | 79 79 m 2H | 76 75 ddt 1H J 8 18 67 | 48 47 dd 2H J 9 57 | 34 34 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClC1=NCc2c(-c3nc(C4CC4)no3)ncn2-c2ccc(Br)cc21 | ir: 0 4 9 6 2 6 7 13 5 34 17 19 19 9 8 10 4 32 7 6 4 4 3 6 3 7 9 3 5 8 8 7 4 8 4 3 8 7 7 6 11 7 6 5 4 3 6 8 4 5 4 20 26 47 35 3 2 4 2 3 2 2 1 2 2 4 8 16 22 6 7 2 2 8 11 3 1 3 2 1 3 9 5 4 5 3 14 16 3 3 10 20 6 1 5 32 9 4 5 1 3 1 2 2 2 7 20 14 45 21 38 6 3 2 3 8 8 12 13 35 7 7 6 10 20 8 4 2 5 3 8 10 7 14 41 44 25 24 12 34 6 3 4 19 11 7 8 14 16 43 100 18 12 12 4 11 6 1 1 2 2 1 14 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 2 3 3 4 6 4 5 9 15 10 16 21 30 23 34 12 10 9 4 2 1 1 3 1 1 1 2 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 s 1H | 77 76 dd 1H J 26 82 | 76 76 d 1H J 26 | 75 74 d 1H J 82 | 54 54 s 2H | 30 29 p 1H J 54 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncnc(C)c1-c1cc(F)c(O)cc1F | ir: 9 12 14 3 1 1 3 2 1 1 2 5 13 6 7 2 2 1 1 1 1 1 1 1 1 1 4 12 3 1 2 2 2 3 1 1 3 4 13 25 7 2 5 31 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 2 2 4 4 7 33 50 10 3 4 2 2 2 7 17 25 14 5 2 1 3 3 5 4 2 2 0 16 17 3 2 2 5 6 14 41 1 1 3 8 18 1 1 1 2 3 11 4 1 1 3 2 2 1 2 3 2 1 1 2 2 4 6 1 2 1 1 2 3 3 5 8 1 1 1 5 6 1 1 2 1 1 1 10 29 6 4 9 2 1 100 2 2 50 20 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 1 2 2 1 2 2 1 1 2 4 6 2 8 32 7 3 3 3 2 2 6 44 21 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; 1HNMR: 87 87 s 1H | 72 72 dd 1H J 46 121 | 69 68 dd 1H J 43 121 | 57 57 d 1H J 35 | 26 26 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc(C(C)=O)c(O)c1 | ir: 1 2 2 1 0 1 2 1 1 1 1 1 1 2 3 2 6 4 3 4 6 5 15 4 3 3 6 3 2 2 6 8 10 19 4 5 3 5 15 5 1 1 1 0 1 1 1 0 1 2 2 4 2 1 2 12 2 1 1 1 3 4 1 1 1 3 4 17 6 8 7 4 3 3 3 2 2 2 2 3 2 25 50 16 3 4 3 1 1 2 1 1 2 4 2 2 1 1 1 1 1 0 0 2 3 9 1 2 2 1 1 1 1 1 0 1 2 2 6 1 6 3 7 2 5 8 10 13 13 2 2 1 2 2 2 8 11 1 1 2 1 3 4 6 6 7 3 2 2 5 4 3 16 10 5 27 3 2 1 1 1 1 2 11 3 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 1 1 1 3 2 1 1 2 1 0 1 2 1 0 1 4 3 4 4 9 9 65 11 8 2 1 2 3 4 42 100 39 4 1 1 1 1 1 1 0 1 1 5 5 5 47 11 3 3 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 91 s 1H | 78 77 d 1H J 83 | 73 73 d 1H J 21 | 72 71 dd 1H J 22 82 | 26 26 s 3H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1ccc(Br)c(NC(C)=O)c1 | ir: 1 1 0 1 2 2 0 0 1 0 0 0 1 0 0 1 4 3 5 1 1 1 1 0 0 0 1 1 2 3 6 47 17 11 49 36 12 39 21 4 1 2 1 0 0 1 0 0 0 2 5 1 1 3 5 22 4 2 1 1 0 0 1 2 1 2 3 11 13 9 32 0 1 1 1 0 1 0 1 3 2 0 0 0 0 0 0 1 1 2 0 0 0 5 2 1 1 1 17 11 1 0 1 0 1 1 11 21 1 1 1 1 1 1 0 1 2 2 4 5 2 5 1 1 1 0 3 6 2 1 1 1 0 0 1 7 6 1 1 1 1 1 1 3 19 100 68 36 16 4 2 4 8 3 12 7 7 3 1 0 0 1 1 18 11 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 1 2 2 1 1 2 3 6 5 11 8 21 14 5 3 1 1 1 1 1 3 2 1 1 1 1 0 0 1 1 0 1 5 45 84 51 11 13 9 9 2 2 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 91 90 s 1H | 76 76 dd 1H J 21 83 | 76 75 d 1H J 83 | 71 71 d 1H J 22 | 22 22 s 3H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1nc(C)cc1C(=O)Nc1ccc(Cc2ccc3c(c2)C(=CO)C(=O)N3)cc1 | ir: 1 6 10 10 9 18 10 2 3 2 2 3 7 2 1 1 1 1 1 1 2 2 1 2 3 2 1 1 1 2 2 1 1 1 3 5 3 3 1 1 1 1 3 5 9 9 9 11 3 4 2 4 2 1 7 15 4 3 3 0 1 1 1 0 0 2 2 1 1 3 1 1 2 2 1 1 2 1 0 1 2 3 3 1 1 5 2 2 1 6 9 4 3 1 0 1 5 8 2 1 3 2 1 2 4 0 0 2 3 2 0 0 0 1 1 1 1 1 1 5 2 1 4 1 1 1 2 10 7 3 1 4 1 0 0 1 1 0 1 0 2 1 6 19 2 0 0 1 1 8 13 12 5 8 3 2 1 1 28 15 11 4 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 1 1 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 0 1 1 1 1 2 2 0 12 18 9 2 7 7 1 0 1 6 100 32 1 1 1 1 1 0 1 2 1 1 4 4 27 6 18 10 5 3 3 2 0 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 91 s 1H | 86 86 d 1H J 44 | 77 77 m 2H | 76 75 m 1H | 74 73 d 1H J 69 | 73 72 ddt 1H J 9 21 70 | 72 71 dt 2H J 9 79 | 65 65 s 1H | 43 42 q 2H J 53 | 38 37 p 2H J 8 | 23 23 s 3H | 15 15 t 4H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN(C(C)=O)c1cccc(-c2ccc3nncn3n2)c1 | ir: 9 4 4 17 17 24 11 52 12 17 24 14 2 12 23 14 8 8 22 6 6 7 5 9 46 15 15 29 9 9 16 11 6 76 24 36 30 12 8 3 6 5 15 9 4 7 22 15 26 8 6 1 4 7 8 8 11 16 56 28 27 5 7 5 8 5 4 4 14 13 51 9 6 14 10 29 31 18 32 62 21 7 5 3 3 4 1 2 12 3 2 3 9 10 39 11 14 6 8 4 2 2 3 3 2 3 5 3 14 23 9 24 39 8 4 6 6 36 21 16 8 6 6 5 12 21 49 46 50 16 0 14 17 35 29 9 6 20 15 11 36 55 12 4 2 9 21 100 32 8 5 12 20 14 13 9 25 4 2 6 13 0 3 7 6 1 2 4 2 0 2 4 2 1 2 4 11 3 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 3 2 1 3 3 1 2 3 2 1 2 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 2 3 3 2 2 7 6 3 3 5 4 2 5 5 3 2 5 9 8 5 33 18 14 34 71 83 30 29 9 5 4 3 3 4 2 3 3 2 2 2 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 92 92 s 1H | 80 80 d 1H J 92 | 77 77 d 1H J 92 | 75 74 m 2H | 74 73 m 2H | 42 42 d 2H J 24 | 27 27 t 1H J 26 | 23 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1nc(O)c2cc(C=Cc3ccc(C(=O)OC(C)=O)cc3)cnc2n1 | ir: 0 1 1 4 0 1 3 1 1 5 1 2 1 6 6 5 49 4 2 3 2 2 4 13 5 22 10 5 1 3 3 2 5 3 3 5 1 1 2 2 1 1 1 2 3 8 6 2 2 5 3 0 2 8 5 2 1 1 1 5 3 2 2 10 41 4 7 6 5 5 15 55 4 6 8 10 4 4 1 14 5 5 1 0 1 2 1 1 1 1 0 0 1 1 0 1 1 2 1 4 2 3 11 1 4 4 1 1 1 1 0 1 1 1 0 1 10 3 2 2 3 5 1 5 9 14 2 2 1 1 0 1 2 1 1 2 1 0 0 1 2 2 24 6 4 23 9 9 11 100 46 30 52 5 2 1 2 5 1 1 7 2 1 0 6 0 1 1 3 1 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 1 1 1 0 1 1 1 1 2 1 2 2 5 2 12 18 20 3 2 2 1 1 1 1 2 32 10 0 1 1 0 1 1 1 1 1 4 11 11 8 34 19 2 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 88 87 d 1H J 17 | 83 82 d 1H J 16 | 80 80 m 3H | 76 75 m 3H | 73 72 d 1H J 158 | 71 70 m 1H | 24 24 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)C[C@H]1O | ir: 5 4 7 4 11 12 9 6 21 19 25 8 12 6 3 7 3 4 4 2 3 3 1 3 2 2 2 2 2 9 17 18 5 5 5 3 2 3 11 89 45 13 4 15 5 6 3 3 3 3 2 4 3 2 2 3 6 2 3 3 3 11 29 14 17 11 7 28 17 50 7 2 5 5 20 29 40 28 21 3 4 2 5 17 5 6 3 3 11 9 54 61 4 4 5 2 2 10 3 3 1 1 1 2 3 4 4 4 2 2 4 5 4 4 3 2 0 2 3 7 9 9 7 3 4 12 40 17 13 5 5 25 14 12 29 42 7 4 3 1 1 5 7 100 8 2 3 3 2 0 1 7 1 2 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 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 1 1 2 3 3 1 3 4 6 10 4 13 18 8 20 98 60 17 5 4 31 83 21 8 3 3 4 3 5 12 16 22 14 12 4 1 4 61 4 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; 1HNMR: 74 73 m 15H | 47 46 m 2H | 46 45 m 4H | 39 38 ddd 1H J 25 76 92 | 38 37 m 2H | 37 36 tt 1H J 25 77 | 36 35 dd 1H J 63 113 | 32 30 m 4H | 22 21 m 1H | 20 19 ddd 1H J 44 71 141 | 17 16 ddd 1H J 71 98 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCO | ir: 6 4 2 5 7 4 7 4 5 3 3 5 6 4 2 3 4 4 1 3 4 2 2 3 4 1 2 4 3 2 2 3 3 2 3 5 7 8 11 13 9 3 7 6 4 3 3 5 4 2 3 4 5 4 3 10 4 6 5 6 5 2 5 7 4 2 7 6 6 8 3 7 6 7 8 4 6 5 7 3 8 7 15 7 38 67 38 85 100 46 26 54 13 27 13 9 4 8 9 5 4 4 7 6 15 8 42 13 6 8 17 8 11 15 15 11 12 12 22 43 42 6 8 6 3 4 6 4 2 6 4 3 1 4 4 3 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 3 1 2 3 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 1 3 3 2 2 4 3 2 6 7 11 23 28 16 15 10 10 6 11 13 17 67 51 21 11 17 9 5 12 12 8 20 66 89 40 7 15 7 6 2 5 9 3 5 5 6 3 5 6 5 5 4 7 6 4 3 4 4 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 36 35 q 2H J 58 | 27 27 t 1H J 59 | 16 15 tt 2H J 58 78 | 14 13 m 3H | 13 12 m 17H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCN(c2nc(Cc3ccccc3)cc3ccccc23)CC1 | ir: 4 3 1 2 3 3 3 4 3 2 3 2 6 11 7 3 4 4 8 2 2 3 1 3 2 2 5 5 11 39 53 11 9 12 15 4 4 4 5 13 10 5 32 9 5 4 3 2 4 2 1 2 1 1 2 3 5 14 4 2 2 1 3 7 2 3 3 14 15 15 5 5 11 5 16 9 5 6 7 15 26 5 17 10 46 24 16 3 10 13 2 2 2 2 4 3 5 5 11 17 6 12 1 2 3 4 2 4 4 2 2 5 8 10 2 3 2 2 3 6 7 5 5 5 3 5 3 5 3 5 5 13 22 53 15 13 10 4 4 3 10 20 100 33 15 6 4 5 3 2 10 23 6 1 7 11 3 14 11 3 1 0 1 2 1 1 4 23 2 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 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 1 1 1 0 1 2 3 1 5 5 3 1 2 7 5 5 17 30 59 66 52 4 12 7 4 0 2 2 1 0 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 m 1H | 78 77 m 1H | 76 75 td 1H J 15 74 | 75 74 ddd 1H J 13 71 86 | 73 73 m 1H | 72 71 m 5H | 43 42 q 2H J 8 | 36 35 m 4H | 29 28 m 4H | 25 24 q 2H J 70 | 11 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1CCC(CNC(C)=O)(OC)O1 | ir: 4 3 1 2 2 2 1 3 3 3 1 2 4 1 10 6 3 5 3 6 5 1 5 4 6 4 3 13 27 24 30 25 19 67 52 35 18 1 7 6 4 2 2 4 3 1 3 6 4 6 9 6 4 2 3 3 1 0 2 4 2 6 4 4 9 2 9 4 3 5 6 5 15 10 6 5 2 4 9 8 4 0 2 2 1 0 2 2 2 2 2 2 1 2 3 2 1 2 4 5 1 3 5 6 6 2 5 5 2 2 5 3 5 5 7 9 7 9 7 6 1 14 16 11 39 16 42 16 16 3 4 2 0 3 5 1 2 3 4 5 6 14 23 9 100 65 71 54 30 13 3 3 5 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 3 2 5 6 4 3 3 5 2 3 7 13 14 8 6 5 2 2 1 2 1 1 1 2 1 0 1 1 1 1 1 3 2 5 5 10 14 23 14 19 13 22 21 22 13 4 2 2 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0; 1HNMR: 68 67 t 1H J 62 | 51 50 ddp 1H J 15 29 44 | 39 38 dd 1H J 62 146 | 36 36 dd 1H J 62 148 | 34 33 d 3H J 14 | 33 32 s 2H | 22 21 m 2H | 20 19 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)CC(C)C)cc1 | ir: 4 9 15 8 8 9 6 9 11 9 21 29 9 22 22 8 9 16 20 6 5 2 2 3 5 10 4 11 11 4 2 4 7 12 4 4 8 4 2 6 12 6 3 5 14 5 4 7 6 2 5 5 11 16 48 94 15 9 6 12 9 5 12 20 29 5 6 5 6 13 5 4 2 3 5 6 20 4 11 15 25 15 64 40 100 12 7 5 13 16 69 15 7 10 16 6 3 12 34 17 11 6 4 3 1 3 6 3 2 5 6 3 2 3 3 2 2 3 7 25 8 5 9 9 14 9 5 4 3 4 5 5 9 5 4 3 5 4 3 2 3 2 2 6 4 4 9 33 10 16 8 3 16 6 4 1 2 4 3 1 3 7 2 1 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 2 2 1 2 3 2 1 1 3 2 2 3 3 2 1 2 5 4 1 2 5 4 1 5 7 17 14 40 35 23 10 7 7 5 4 3 5 3 2 3 3 2 1 2 2 2 1 2 2 2 1 2 3 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 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 77 76 m 2H | 73 73 s 4H | 71 70 m 2H | 45 45 s 2H | 38 38 s 2H | 31 31 d 2H J 57 | 20 19 dtt 1H J 55 70 139 | 9 9 d 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN[C@@H](CO)C(=O)N1CCC(c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1 | ir: 3 3 2 3 2 3 2 3 4 3 2 4 3 1 4 1 3 2 1 3 3 3 2 1 2 1 0 1 2 1 1 2 1 1 1 2 1 1 1 2 3 3 4 3 5 9 9 8 5 1 5 22 5 7 16 21 22 10 23 8 4 8 6 6 15 6 4 6 9 14 8 8 5 8 13 3 16 4 2 3 2 1 3 4 4 5 27 18 14 8 3 3 3 4 3 15 10 8 8 6 7 7 4 5 11 23 24 27 3 5 19 31 33 7 12 17 24 10 28 12 16 33 22 25 9 10 8 12 9 13 13 30 8 6 6 4 5 4 7 11 14 10 8 5 7 4 2 1 1 2 1 1 1 13 4 10 2 2 1 0 0 1 1 0 1 1 2 1 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 7 10 10 15 18 25 12 10 4 8 10 17 13 57 88 100 26 82 41 13 8 5 5 6 14 33 26 6 3 3 1 1 2 1 2 5 8 24 11 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 77 dd 1H J 22 77 | 75 75 s 1H | 73 73 m 2H | 57 56 dq 1H J 49 74 | 40 39 t 1H J 55 | 39 38 dt 1H J 53 115 | 37 37 ddd 2H J 62 90 121 | 37 35 m 4H | 32 31 p 1H J 49 | 24 24 dd 3H J 15 49 | 24 23 dddd 2H J 50 63 90 139 | 21 20 dddd 2H J 49 62 90 139 | 20 19 m 4H | 13 13 d 12H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]ccn2nc(COc3ccccc3)cc12 | ir: 5 2 1 3 5 3 1 3 5 6 0 2 2 2 1 5 5 3 3 3 2 1 11 12 4 1 1 4 4 2 6 4 4 9 34 16 6 3 8 20 41 61 21 10 40 100 29 10 3 3 2 3 15 5 4 2 4 3 1 5 1 0 2 3 2 7 7 17 21 11 11 15 26 20 5 10 9 34 21 11 8 5 1 1 1 2 1 1 1 1 1 1 1 1 1 3 5 2 3 4 3 5 2 1 1 1 1 2 0 1 1 1 1 9 20 1 1 1 2 2 3 3 4 4 3 2 4 7 17 6 20 14 3 2 5 5 13 3 26 15 10 7 19 85 73 25 7 3 2 7 11 32 17 19 8 10 5 18 100 19 6 10 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 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 2 1 2 1 2 3 4 12 12 18 21 89 52 46 53 82 24 1 7 4 2 1 1 1 1 1 2 2 1 2 1 7 9 3 6 41 45 3 3 3 5 2 1 2 1 0 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 73 m 4H | 71 71 t 1H J 9 | 71 70 m 2H | 70 69 m 2H | 52 52 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1CCN(Cc2cc(F)cc(F)c2)CC1 | ir: 3 2 0 1 2 1 0 2 2 1 2 3 3 3 1 1 2 4 1 2 1 1 1 3 2 1 3 1 2 1 1 4 2 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 3 0 2 13 36 3 100 14 31 29 13 2 3 5 14 17 49 22 14 26 3 3 1 5 2 12 36 4 6 7 9 5 15 3 1 6 63 4 2 0 3 4 3 11 4 5 8 3 5 3 2 3 2 2 1 1 3 7 5 2 3 1 0 1 2 2 1 2 3 2 1 3 2 12 3 8 27 14 19 16 27 7 4 24 18 23 44 10 4 2 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 69 14 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 3 6 2 2 2 2 2 2 2 1 11 3 16 23 14 9 2 6 2 0 1 2 3 2 4 9 15 39 34 12 14 11 8 10 4 89 42 3 1 0 3 2 1 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 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: 69 69 m 2H | 69 68 dt 1H J 8 25 | 36 36 t 2H J 8 | 31 30 dtd 1H J 16 38 95 | 28 28 ddd 2H J 53 81 125 | 25 24 ddd 2H J 54 81 126 | 20 19 dddd 2H J 39 53 81 134 | 17 16 dddd 2H J 39 54 81 134 | 16 16 d 2H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2[nH]ncc12 | ir: 3 2 2 3 5 3 1 4 9 3 2 3 5 9 8 2 2 5 5 3 4 4 2 2 4 6 12 3 4 4 7 10 19 6 5 3 4 2 4 9 15 36 30 28 8 7 3 0 10 74 8 6 7 2 14 4 2 2 3 2 2 2 2 2 2 2 4 3 3 12 3 2 2 2 2 2 3 3 3 3 2 3 3 3 3 6 22 3 2 2 3 10 2 3 7 3 3 6 9 5 2 2 6 4 4 3 3 2 4 12 36 36 11 10 1 3 3 2 3 5 4 5 2 5 7 2 3 2 3 4 5 3 2 2 1 3 4 24 4 3 2 2 3 8 8 4 9 10 27 11 22 28 5 3 3 5 3 2 2 5 19 21 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 4 7 4 17 50 15 6 3 2 3 3 2 2 3 2 2 2 2 2 2 3 5 4 4 8 5 7 23 100 25 12 25 16 3 3 4 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; 1HNMR: 85 85 s 1H | 83 82 s 1H | 77 76 dd 1H J 14 78 | 75 75 d 1H J 79 | 74 74 m 2H | 74 73 m 1H | 72 72 ddt 1H J 9 20 79 | 71 71 t 1H J 52 | 45 44 dt 2H J 8 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(OC)nc2ccccc2c1OC | ir: 4 4 8 7 7 4 4 6 4 6 2 4 2 2 2 1 1 1 1 1 1 1 2 3 1 3 0 1 1 1 1 1 2 7 5 1 1 1 1 0 2 3 4 100 11 0 2 2 8 15 6 3 3 5 2 2 2 1 1 2 1 5 4 3 2 1 1 2 1 1 3 2 6 3 6 5 2 2 12 2 0 4 3 1 1 2 11 1 1 0 1 1 0 1 1 1 1 1 1 1 1 2 11 3 1 1 1 1 0 1 2 1 1 1 2 1 2 4 4 2 1 1 1 7 1 2 1 1 3 3 2 1 1 1 2 7 8 4 3 2 3 8 6 5 3 6 5 6 69 21 8 4 3 2 40 1 1 45 5 1 1 2 1 1 9 8 2 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 3 12 3 7 22 10 5 2 3 2 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 82 82 dd 1H J 16 87 | 78 77 dd 1H J 15 76 | 77 76 td 1H J 13 72 | 74 74 ddd 1H J 13 68 83 | 44 43 q 2H J 64 | 41 40 s 3H | 40 39 s 3H | 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. |
CCCCCc1ccc(-c2ccc(CCc3cc(F)c(CCC)c(F)c3)cc2)cc1 | ir: 0 1 1 2 4 1 5 2 0 0 0 1 2 6 6 3 2 11 2 2 5 5 2 1 2 3 1 3 0 1 1 0 1 2 1 0 1 1 1 2 2 1 4 3 3 2 1 4 1 4 11 7 16 100 58 42 6 5 4 2 1 7 4 3 31 27 6 7 8 60 6 2 1 0 1 1 0 0 0 0 0 0 0 1 0 1 2 3 3 7 42 5 5 5 8 7 9 5 0 3 1 0 0 0 0 1 2 1 7 3 5 11 14 5 4 3 5 5 3 7 4 4 3 7 11 5 3 3 2 2 1 1 0 1 0 0 0 1 1 4 3 1 2 8 25 18 7 3 2 1 2 1 21 3 4 9 1 1 1 2 10 3 1 1 1 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 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 0 1 2 1 2 5 5 4 7 3 2 5 2 3 7 33 22 6 65 60 41 8 5 7 4 2 3 4 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 m 2H | 75 75 m 2H | 73 72 ddt 4H J 9 81 161 | 65 64 dt 2H J 9 123 | 29 28 m 6H | 27 26 tt 2H J 9 76 | 17 16 qt 2H J 61 74 | 15 14 m 2H | 14 13 m 4H | 10 10 t 3H J 74 | 9 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NCCC[C@@H]1NC(=O)N(c2cccc(C(=O)O)c2)C1=O | ir: 1 3 5 3 2 6 5 3 1 2 3 2 3 8 4 3 14 17 10 6 10 100 41 9 4 6 10 7 7 11 6 4 3 2 3 2 2 3 3 3 2 4 5 7 39 47 6 2 12 18 6 2 2 2 2 1 2 2 2 1 3 4 4 1 3 3 4 7 7 6 3 3 2 3 3 6 6 10 26 30 2 2 1 2 2 2 3 4 3 2 1 1 2 3 1 3 3 2 1 2 2 3 5 7 2 2 1 2 3 2 1 8 2 5 4 8 7 9 4 3 6 5 2 3 3 4 2 3 2 1 1 3 6 12 3 2 3 3 1 3 4 6 8 17 40 41 57 7 11 74 13 1 2 1 2 3 5 0 17 3 7 1 1 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 3 1 2 2 2 3 4 4 3 4 3 13 19 16 2 2 2 2 1 3 6 29 69 7 0 2 3 2 0 3 3 1 3 5 6 11 58 31 3 4 3 3 2 2 2 3 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 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2; 1HNMR: 80 80 t 1H J 22 | 78 78 ddd 1H J 12 22 82 | 75 74 m 2H | 74 73 m 1H | 57 56 t 1H J 54 | 43 43 q 1H J 59 | 37 36 s 2H | 31 30 m 2H | 20 19 dtd 1H J 59 88 146 | 17 15 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(C1=NOCCO1)N1CCCC1 | ir: 5 2 2 2 1 1 1 1 1 1 2 1 1 4 2 1 1 1 1 5 2 1 1 1 1 1 1 1 1 1 1 1 3 5 1 1 1 3 6 9 5 2 2 1 4 3 1 1 1 1 1 1 1 2 7 1 2 9 2 1 4 7 3 2 2 2 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 2 8 3 1 1 1 1 2 3 4 5 12 3 2 2 1 1 2 2 5 31 5 2 4 3 4 7 4 5 2 3 7 3 4 2 2 2 1 1 3 3 4 3 6 6 2 1 2 1 0 2 4 100 2 1 1 1 1 36 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 3 5 4 4 2 2 1 1 2 15 20 5 2 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 45 44 m 2H | 43 43 m 2H | 36 35 ddd 4H J 18 29 44 | 20 18 dpt 4H J 17 31 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O | ir: 18 8 4 4 6 3 4 5 7 5 8 9 8 15 14 11 20 31 19 46 50 19 60 25 11 10 7 9 6 13 31 83 82 59 17 18 23 33 48 24 22 13 8 9 5 4 4 3 8 6 4 2 2 3 3 3 3 3 3 2 2 5 3 4 3 2 3 3 2 2 10 11 4 4 7 23 18 26 21 53 44 9 8 2 4 4 6 5 3 3 3 2 2 3 3 2 3 3 10 5 7 9 4 2 3 3 4 4 21 23 18 10 10 12 11 9 10 17 24 17 19 10 5 5 4 3 4 17 12 17 41 33 32 5 4 4 6 4 4 6 4 13 19 14 20 6 9 13 40 52 100 39 16 15 3 5 3 0 2 3 2 0 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 3 2 2 3 5 4 4 4 3 3 3 5 6 6 8 11 10 3 3 2 2 2 2 3 2 2 2 2 5 5 1 1 3 2 3 3 7 10 11 15 19 27 36 46 67 27 8 7 3 2 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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: 70 69 d 1H J 75 | 65 64 d 1H J 71 | 42 41 m 1H | 39 39 dq 1H J 63 71 | 22 21 m 1H | 21 21 dd 1H J 50 92 | 21 20 m 1H | 19 18 m 1H | 15 15 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)=CCn1nc(C(=O)c2cccc(O)c2)c2ccccc21 | ir: 2 1 1 1 1 1 2 5 2 2 3 10 11 5 3 7 2 4 4 16 16 7 4 2 0 1 2 3 8 2 2 5 2 3 5 2 1 2 2 2 4 2 4 2 84 17 6 3 3 4 3 1 1 2 2 1 1 2 1 6 1 3 8 1 2 6 7 11 14 7 3 0 4 9 9 5 7 7 10 6 17 17 13 8 100 1 7 4 0 0 3 2 1 7 2 1 1 3 3 1 1 3 2 1 2 3 2 4 1 1 2 2 4 2 3 3 4 4 3 3 6 3 5 11 13 17 10 11 4 4 6 21 5 2 5 2 3 2 19 8 2 30 2 2 6 2 1 1 2 8 1 1 3 17 1 2 2 2 4 2 2 2 9 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 2 2 5 9 17 26 38 84 37 7 6 3 2 3 1 27 8 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 dd 1H J 14 79 | 76 76 ddd 1H J 12 22 77 | 76 75 s 1H | 75 74 m 4H | 72 72 t 1H J 22 | 70 69 ddd 1H J 13 22 84 | 54 53 dtt 1H J 17 31 45 | 47 46 dh 2H J 10 41 | 17 17 dh 6H J 13 34 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)Nc1cn(-c2cccc(C(F)(F)F)c2)nc1C(N)=O | ir: 1 1 1 1 1 1 3 1 1 1 1 1 7 2 2 2 2 2 1 1 1 1 1 3 1 2 5 24 1 1 1 1 1 3 2 1 1 1 3 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 1 1 14 2 1 1 1 1 1 1 1 1 2 3 10 5 1 1 1 2 1 1 1 4 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 1 1 1 1 2 1 1 3 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 4 5 6 6 100 6 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 4 1 1 2 2 8 4 2 1 1 2 2 9 64 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; 1HNMR: 89 89 s 1H | 82 81 s 1H | 81 80 t 1H J 20 | 77 76 m 4H | 70 70 s 2H | 62 62 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CC(=O)NC2(C(C)=O)CCCCC2)cc1 | ir: 10 5 5 6 10 6 1 4 9 6 1 8 7 10 3 10 12 12 6 8 6 3 5 18 6 4 4 11 18 7 12 10 49 28 31 16 29 24 15 39 35 21 6 9 5 3 5 7 7 1 7 20 17 27 14 32 22 4 7 5 5 8 7 12 7 3 6 8 4 8 9 6 4 2 6 7 4 2 6 5 3 1 5 5 1 2 14 24 10 3 5 6 1 3 4 6 6 6 9 9 12 12 8 6 2 3 7 4 1 4 11 4 1 11 19 10 5 8 14 7 7 7 13 13 14 12 12 12 6 7 5 6 3 7 7 5 4 8 5 6 11 16 44 46 100 63 53 20 95 76 31 9 26 15 6 1 3 5 4 1 2 5 5 0 2 5 3 0 2 5 3 0 3 5 2 0 3 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 0 2 5 3 0 2 5 3 0 3 5 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 4 4 1 2 4 4 1 2 4 3 1 2 5 4 4 3 5 5 5 6 10 7 2 7 5 5 6 9 26 34 23 50 71 22 3 8 6 4 1 3 6 3 1 3 5 3 1 4 6 5 4 8 7 5 7 30 77 26 9 5 5 2 3 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 2 4 3 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1; 1HNMR: 72 71 dt 2H J 9 84 | 70 69 s 1H | 69 69 m 2H | 38 38 s 2H | 36 35 t 2H J 9 | 22 21 m 5H | 19 18 ddd 2H J 50 80 140 | 17 16 dddd 2H J 59 80 113 131 | 16 15 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(NC(C)=O)cc1-c1c(Br)cnn1C | ir: 3 5 6 2 4 8 13 6 7 7 6 3 6 4 3 3 2 3 4 4 3 2 2 2 4 1 0 3 2 3 13 9 4 1 2 1 1 2 1 2 3 1 2 2 2 2 3 10 6 4 1 1 2 16 18 14 4 2 2 1 3 6 4 5 3 2 6 10 10 29 13 9 3 3 6 6 1 1 1 0 1 0 0 1 1 0 1 1 4 4 6 5 7 1 1 1 1 1 2 2 1 4 3 5 40 8 1 2 2 2 1 1 1 7 6 5 7 6 9 10 15 5 3 5 9 5 12 11 9 4 1 19 7 20 14 14 3 5 6 4 5 2 2 1 1 2 5 3 1 4 35 40 16 6 4 4 2 1 5 2 1 0 0 0 1 1 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 3 8 6 2 2 3 2 6 3 4 7 9 52 10 9 19 53 18 24 100 29 9 7 7 3 1 3 3 2 1 1 2 1 1 1 1 1 0 2 4 2 15 17 39 11 17 7 4 3 1 1 1 1 0 0 1 1 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; 1HNMR: 94 94 s 1H | 77 77 d 1H J 22 | 75 75 m 1H | 75 75 s 1H | 70 70 d 1H J 85 | 39 39 d 7H J 62 | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1cc(C(F)(F)F)c2c3c(ccc2n1)N[C@H](Cc1ccccc1)CO3 | ir: 6 9 11 59 17 9 10 10 18 9 2 2 3 5 7 28 14 6 4 5 4 6 3 3 4 4 2 2 9 5 3 5 5 9 3 2 3 3 3 5 21 8 3 3 8 3 2 2 2 5 3 9 15 3 8 3 56 11 2 4 6 4 2 6 4 7 41 6 7 8 3 2 2 3 5 4 3 12 11 2 3 4 8 1 7 3 2 2 2 8 3 3 2 2 2 5 2 9 4 15 32 3 6 6 12 3 3 2 5 8 11 3 4 5 3 8 9 9 83 67 9 5 5 4 8 4 3 7 3 3 3 5 4 4 7 7 5 12 3 10 18 9 14 8 4 2 3 10 6 100 44 0 2 6 4 0 2 18 11 8 8 10 3 3 1 10 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 3 1 2 3 2 2 3 4 3 3 4 11 36 12 14 83 16 8 6 4 3 3 2 1 2 2 2 2 2 2 2 3 2 2 4 3 7 5 18 72 34 15 5 11 4 3 2 2 3 2 1 2 4 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 76 75 d 1H J 86 | 73 73 m 2H | 73 72 m 2H | 72 71 ddt 2H J 9 15 65 | 71 70 q 1H J 17 | 53 53 d 1H J 80 | 51 50 hept 1H J 61 | 43 43 dd 1H J 22 112 | 41 40 dd 1H J 50 113 | 39 38 m 1H | 30 29 ddt 1H J 9 74 139 | 28 27 ddt 1H J 8 73 138 | 14 13 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2c(-c3ccccc3)oc3ncnc(OCC4CCCN4)c23)cc1 | ir: 4 5 4 4 4 4 5 4 5 6 6 6 7 7 14 5 5 6 7 5 6 8 6 5 4 6 5 5 4 8 5 7 19 7 5 7 10 7 5 9 23 28 22 14 6 7 6 6 5 5 5 12 21 6 6 9 26 43 6 13 7 11 6 13 10 15 9 6 22 27 21 12 9 20 11 18 7 12 6 5 5 5 4 5 5 5 7 7 17 9 5 5 5 5 4 5 8 5 25 5 14 20 22 23 21 23 10 8 8 7 9 10 6 5 4 8 11 11 12 6 8 5 6 10 7 8 6 13 26 26 8 5 36 7 5 14 5 4 4 5 10 18 3 5 6 8 5 13 5 11 7 48 23 19 4 13 100 20 7 0 3 7 5 5 4 5 4 3 4 5 4 3 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 5 4 5 5 5 5 5 3 14 10 16 61 31 12 5 5 5 5 5 4 5 5 4 4 4 4 4 4 5 5 15 18 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 85 85 s 1H | 78 77 m 2H | 75 74 m 3H | 74 74 m 2H | 70 69 m 2H | 42 42 dd 1H J 38 130 | 40 39 dd 1H J 38 130 | 38 38 s 2H | 34 34 dp 1H J 38 57 | 33 33 dt 1H J 24 58 | 30 29 m 1H | 29 28 m 1H | 20 19 dddd 1H J 37 52 83 110 | 19 17 m 1H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)COc1ccc(-c2nc3cnccc3[nH]2)c(O)c1 | ir: 1 1 2 4 1 2 1 1 2 4 7 8 6 6 3 2 2 2 6 7 31 26 22 4 3 4 61 9 3 5 1 1 1 2 1 0 3 7 22 4 2 2 1 1 6 1 1 3 4 9 1 1 2 8 7 1 3 4 1 0 1 1 1 0 1 2 10 19 6 2 4 1 5 6 2 3 4 14 11 13 16 6 20 32 3 2 1 1 2 2 1 1 1 1 2 2 5 9 3 2 2 2 2 2 2 2 16 2 1 1 1 4 6 1 0 1 2 1 0 5 4 2 3 7 2 2 2 2 2 5 4 1 1 2 6 1 2 1 1 1 5 6 10 14 43 5 2 2 1 1 2 4 14 6 2 4 1 1 1 1 1 1 21 10 3 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 3 3 4 9 31 10 4 3 3 2 0 4 100 92 64 5 2 2 2 1 1 1 1 1 1 1 1 1 2 4 18 17 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 3 1 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 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 89 89 d 1H J 17 | 84 83 dd 1H J 14 39 | 77 76 d 1H J 86 | 75 74 d 1H J 38 | 67 67 dd 1H J 22 86 | 65 65 d 1H J 22 | 47 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(C#Cc2ccccc2)s1 | ir: 2 4 1 4 2 2 4 2 1 1 1 2 3 1 1 2 1 1 1 1 1 1 4 1 1 1 1 3 4 4 5 6 7 9 8 5 19 35 43 14 6 3 10 5 9 4 6 7 3 1 1 1 1 1 1 1 1 4 1 1 4 1 1 4 8 3 3 6 10 8 3 1 1 1 1 1 3 5 4 6 2 2 15 3 1 1 1 1 1 1 2 1 1 3 1 1 1 1 1 1 4 2 1 4 3 1 2 1 13 3 1 1 1 1 1 2 2 2 1 2 2 1 2 6 3 2 6 1 1 1 1 2 2 7 50 8 16 3 0 1 2 0 12 100 20 8 7 0 1 2 3 1 8 2 1 0 0 1 4 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 1 2 2 1 1 1 1 2 1 1 1 3 2 3 2 4 9 9 63 25 50 15 2 3 3 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 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; 1HNMR: 77 76 m 2H | 74 73 m 3H | 70 70 s 1H | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C/C=C/CN | ir: 2 1 0 1 1 1 1 2 2 2 2 2 4 1 1 2 2 1 1 1 1 1 1 1 1 1 0 1 3 1 1 1 2 1 2 1 1 0 1 1 1 1 1 3 2 2 3 1 1 5 4 6 5 10 8 12 14 48 42 22 17 14 30 14 19 23 22 31 22 41 24 52 17 18 23 20 14 8 24 12 10 11 10 13 9 4 6 13 3 2 2 4 2 1 6 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 6 5 5 5 6 3 11 17 13 24 48 14 5 4 17 32 12 13 15 36 20 11 6 6 2 3 2 1 1 1 1 1 1 1 2 2 1 7 3 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 2 2 1 2 2 1 6 4 11 7 12 13 9 6 10 5 10 5 3 3 5 3 3 3 5 3 7 8 16 20 21 25 14 37 16 100 44 62 37 40 18 4 6 4 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 63 62 m 1H | 61 60 m 1H | 56 55 dtd 1H J 14 42 152 | 53 52 m 1H | 51 51 m 1H | 35 34 tdt 2H J 12 42 61 | 16 16 t 2H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc(OC[C@@H]2C[C@H]3C[C@H]3CN2)nc1 | ir: 2 2 3 2 4 1 0 1 1 0 0 0 1 1 0 1 1 1 4 2 1 0 0 0 0 0 1 1 2 1 1 1 0 3 15 10 7 12 1 2 4 7 5 2 1 0 2 2 2 1 3 12 23 4 32 4 21 24 15 14 5 9 2 1 1 5 13 5 1 2 8 2 7 1 2 4 3 5 3 1 0 0 1 2 5 1 1 6 8 16 2 1 0 1 2 1 2 5 4 22 6 1 2 2 2 7 12 12 18 14 10 8 100 9 1 2 4 2 2 5 3 5 4 4 8 23 3 14 15 17 20 16 4 5 2 2 8 36 30 5 1 2 2 1 2 4 4 3 13 6 12 4 3 1 1 1 1 2 2 1 11 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 2 1 3 3 3 7 14 7 15 10 2 1 2 2 1 0 1 1 0 0 1 1 1 2 5 15 29 10 33 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 dq 1H J 13 26 | 80 80 m 1H | 69 69 d 1H J 70 | 43 42 dd 1H J 58 133 | 41 40 dd 1H J 57 134 | 33 32 m 1H | 30 29 m 1H | 26 25 m 2H | 18 17 ddd 1H J 41 65 132 | 15 15 ddd 1H J 38 68 132 | 12 11 m 2H | 11 10 dtdd 1H J 39 58 70 79 | 8 7 dt 1H J 55 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1nc(OCC2CCCO2)nc2cnccc12 | ir: 2 4 6 51 11 5 3 4 6 5 5 15 5 3 4 3 3 4 6 7 8 6 4 5 8 4 3 2 3 9 9 28 100 8 5 5 4 3 3 4 5 4 4 0 20 2 3 2 8 69 5 7 3 1 3 5 3 3 5 11 5 5 6 6 4 3 5 9 4 3 7 3 4 6 14 26 23 15 7 9 11 3 4 5 3 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 3 3 5 3 3 3 3 2 3 5 11 5 3 3 2 4 4 4 3 4 10 7 12 3 4 4 2 2 3 4 2 2 3 4 2 6 33 63 12 7 7 6 4 3 1 2 3 10 4 3 3 20 8 3 3 3 2 2 2 2 2 2 3 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 3 5 7 9 5 3 2 2 2 2 2 3 16 7 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 92 91 d 1H J 15 | 85 85 dd 1H J 15 53 | 80 80 d 1H J 53 | 45 45 dd 1H J 50 148 | 44 43 m 1H | 43 42 dd 1H J 49 148 | 38 38 m 1H | 37 36 m 1H | 22 21 m 1H | 21 20 m 1H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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