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COC(=O)Cc1cccc(C[C@@H](C)N)c1 | ir: 3 1 2 1 3 1 1 1 1 1 0 0 0 1 1 0 0 0 0 1 1 1 1 0 1 1 0 1 2 2 4 7 2 1 1 0 1 2 2 0 0 1 1 2 3 1 3 6 7 3 4 2 3 2 7 5 36 22 5 3 5 6 3 12 5 2 2 3 4 3 1 1 1 4 13 3 1 4 8 2 2 1 3 17 4 1 1 3 3 4 2 1 0 1 1 1 1 2 2 2 2 3 6 4 1 1 0 1 0 1 1 2 1 1 0 1 1 2 2 3 4 3 2 4 3 7 18 23 3 3 4 2 15 15 67 30 7 3 2 3 19 1 2 8 16 4 2 0 1 0 0 0 1 0 1 6 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 2 1 1 1 1 1 1 3 4 3 7 15 8 3 1 1 1 1 1 2 2 1 3 8 7 16 12 2 4 2 9 10 2 28 100 2 4 5 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 2H | 71 70 tddd 1H J 9 19 40 50 | 71 70 tq 1H J 8 17 | 37 36 s 2H | 36 36 t 2H J 9 | 34 33 m 3H | 29 29 ddt 1H J 9 58 140 | 27 26 ddt 1H J 9 57 141 | 12 11 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccncc3)cc2)c1 | ir: 1 2 1 2 4 5 4 5 5 11 8 5 9 8 4 4 4 3 5 5 23 43 32 12 9 7 6 10 7 11 6 3 7 6 3 4 3 8 9 6 15 7 4 13 18 9 7 7 5 4 14 42 4 5 4 21 31 3 1 0 3 2 5 0 1 4 4 4 2 6 4 3 16 8 3 2 4 7 34 21 4 4 2 3 1 2 3 2 2 3 5 2 2 3 7 2 2 4 5 2 3 2 1 1 1 1 0 1 2 2 3 4 3 3 2 4 2 3 4 11 7 4 6 5 6 3 2 2 2 1 2 7 9 7 1 3 2 1 1 2 2 6 10 100 27 16 19 39 19 6 5 5 5 3 4 3 4 1 1 2 11 10 2 2 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 2 2 2 4 1 3 2 3 1 8 5 6 29 22 17 19 15 11 5 2 1 11 56 2 1 1 2 1 2 2 2 4 1 2 8 14 4 12 9 2 2 2 2 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 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 87 m 2H | 77 77 m 2H | 77 76 m 4H | 73 73 t 1H J 18 | 73 72 m 1H | 67 67 q 1H J 46 | 63 62 dd 1H J 17 52 | 55 54 m 1H | 29 28 dd 1H J 59 170 | 28 28 d 3H J 46 | 27 26 dd 1H J 59 170 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@H](CC(=O)O)C1=O | ir: 6 4 5 7 4 8 13 13 10 8 21 17 14 57 88 29 34 7 28 32 98 100 56 15 9 16 4 8 4 5 8 14 7 14 11 11 9 8 11 27 18 8 7 6 6 13 12 3 9 4 24 20 7 3 10 23 14 5 5 7 2 5 3 4 2 4 6 19 10 5 5 2 3 5 5 6 6 11 24 37 20 3 8 4 10 9 12 14 8 1 2 9 15 3 6 5 8 4 9 8 11 17 5 5 17 17 16 5 3 21 29 33 15 37 7 27 26 12 4 6 9 10 17 17 18 14 16 31 10 16 6 6 11 13 50 9 17 12 18 94 46 8 7 10 77 32 12 47 77 6 6 2 13 17 9 7 2 3 1 1 1 1 1 68 5 0 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 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 7 6 4 7 7 3 3 2 4 4 1 17 14 11 18 5 8 4 2 4 5 2 2 12 91 7 1 2 2 3 3 6 7 6 36 13 12 41 89 54 33 5 10 3 3 2 3 2 2 3 4 5 1 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 0 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 1 0 0 0 0 0 0; 1HNMR: 78 78 dt 1H J 9 19 | 77 77 dd 1H J 20 90 | 69 68 d 1H J 90 | 54 53 d 1H J 86 | 47 47 t 1H J 83 | 47 46 dd 2H J 9 35 | 38 37 ddd 2H J 59 86 121 | 37 37 p 1H J 42 | 35 34 ddd 2H J 59 87 121 | 30 29 dd 1H J 81 168 | 29 29 s 2H | 29 28 dddd 2H J 27 42 55 134 | 28 26 m 3H | 19 18 ddt 2H J 57 86 125 | 17 15 m 7H | 14 13 dtd 2H J 28 58 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Br)c(C=NNc2ccc(F)cc2F)c(Br)c1 | ir: 0 1 1 1 1 4 2 2 1 2 1 1 1 1 2 2 6 4 4 1 2 3 2 1 3 2 3 3 7 16 5 2 1 2 3 2 1 4 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 3 16 20 7 1 2 5 1 14 7 1 2 1 1 10 6 1 1 1 4 3 1 1 0 1 0 1 0 0 0 1 2 1 1 3 1 1 1 1 1 1 2 1 2 3 0 1 11 2 2 2 13 5 1 5 11 5 5 2 1 1 1 1 1 8 0 1 1 1 1 2 2 6 1 5 2 12 2 1 0 0 0 1 8 1 0 1 1 0 1 1 2 0 0 3 41 8 2 2 16 6 2 1 1 0 24 1 2 1 1 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 1 1 1 1 1 1 1 2 1 2 4 1 19 100 14 4 1 1 2 1 1 0 1 2 1 1 1 1 1 1 1 2 1 4 6 9 16 19 31 15 5 3 2 9 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1; 1HNMR: 87 87 s 1H | 75 75 dt 1H J 47 72 | 75 75 s 2H | 72 70 m 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)O)ccc1CNC(=O)OC(C)(C)C | ir: 3 5 8 4 3 4 4 3 4 5 4 5 3 4 6 4 3 3 6 4 8 14 44 8 5 8 15 22 12 5 3 4 4 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 7 4 4 3 3 3 3 4 3 3 4 3 3 3 4 4 6 4 3 3 4 4 11 5 9 7 3 3 3 3 3 4 4 4 3 3 4 3 3 9 5 5 5 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 8 11 4 4 6 5 5 4 5 3 4 5 4 3 7 6 6 4 3 3 3 3 3 3 6 9 15 11 6 20 5 9 6 5 17 4 8 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 5 6 4 11 8 4 4 4 3 3 5 3 0 100 80 13 4 4 2 3 3 3 2 3 4 3 4 5 9 15 8 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 79 78 m 2H | 73 72 dt 1H J 8 82 | 57 57 t 1H J 58 | 46 46 dd 2H J 9 57 | 23 23 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)c2ccco2)cc1 | ir: 2 3 4 5 4 14 2 2 9 4 6 3 9 1 2 9 4 3 3 5 23 8 4 2 3 1 1 1 3 4 5 2 4 0 26 12 21 25 4 18 27 6 9 23 11 3 4 3 5 3 3 5 3 8 17 13 5 13 2 3 7 6 4 10 21 12 21 21 65 8 5 3 2 7 2 3 3 0 3 7 4 1 3 22 2 1 1 3 2 2 1 3 2 2 1 16 5 7 2 7 2 6 3 3 2 13 1 1 3 11 5 7 1 1 1 1 1 1 9 3 4 15 6 3 5 3 1 4 12 11 28 5 1 1 3 5 3 2 4 3 2 5 6 17 2 2 3 5 35 16 7 18 63 82 6 6 2 1 2 4 5 0 4 7 21 50 1 1 0 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 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 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 3 2 0 1 2 2 4 4 2 13 100 20 53 33 23 11 5 3 2 2 1 0 0 1 1 1 1 2 2 2 1 3 6 6 41 30 5 10 8 2 1 2 1 1 1 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 m 2H | 74 73 m 4H | 73 72 td 1H J 16 78 | 72 71 dd 1H J 17 52 | 69 69 m 2H | 66 65 m 1H | 60 59 dd 1H J 16 53 | 53 52 d 2H J 13 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(-c2ccccc2)nc1C(O)c1cc(C2(C)OCCO2)ccc1F | ir: 5 8 4 3 3 2 2 6 8 9 6 4 5 5 4 2 6 1 2 5 7 7 6 14 8 6 1 3 5 5 9 8 4 1 1 3 4 2 3 8 5 26 11 5 3 1 1 3 3 1 5 3 2 9 28 4 4 2 2 5 3 1 3 3 5 4 4 9 10 5 7 3 2 3 7 6 5 6 10 5 2 3 2 15 25 25 37 25 8 6 5 4 1 3 6 4 2 6 21 4 9 4 21 2 2 1 2 2 2 3 12 14 19 6 5 7 0 3 6 3 4 6 3 5 3 20 6 5 2 4 2 6 5 5 62 2 0 3 5 26 9 6 7 9 3 4 7 8 3 5 6 2 2 3 5 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 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 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 1 1 2 4 2 1 2 3 3 1 3 3 3 3 4 12 17 6 38 100 35 19 10 4 4 5 12 26 14 3 3 3 3 3 3 2 2 2 1 2 1 3 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0; 1HNMR: 81 80 dt 2H J 12 87 | 75 74 m 4H | 73 72 ddd 1H J 22 34 82 | 72 71 dd 1H J 82 101 | 60 59 m 1H | 46 45 d 1H J 49 | 40 39 m 2H | 40 40 s 3H | 39 38 m 2H | 18 17 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(S)nc(-c2ccncc2)cc1=O | ir: 13 14 10 21 17 12 12 24 33 11 11 12 6 13 19 8 18 13 10 46 42 31 14 55 70 15 14 12 9 6 12 11 11 17 9 13 14 19 67 49 31 14 65 46 34 17 10 5 6 8 7 6 6 7 5 4 6 7 14 10 10 8 9 12 20 56 100 46 16 9 26 26 38 58 28 40 36 9 9 11 10 12 32 13 11 18 21 9 5 4 6 5 4 5 6 6 4 5 6 5 4 4 6 5 4 5 7 7 5 7 33 76 15 6 6 7 4 8 11 9 5 7 17 28 19 8 5 6 7 7 17 19 18 19 20 10 8 7 8 9 12 46 46 27 22 27 29 46 33 34 10 6 6 9 7 3 5 20 27 63 70 15 8 9 59 58 9 11 8 6 6 8 5 4 5 7 5 3 5 6 5 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 5 5 5 5 4 5 5 5 5 5 5 5 5 5 6 7 10 7 8 6 7 6 5 5 5 5 4 5 5 5 4 5 6 4 3 6 7 3 0 18 96 94 11 2 2 7 7 3 4 6 6 3 4 6 5 3 5 7 7 5 5 7 7 7 9 9 7 5 9 11 11 13 20 39 56 41 47 87 21 19 10 11 7 5 6 6 5 4 5 6 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5; 1HNMR: 99 99 s 1H | 87 87 m 2H | 78 78 m 2H | 63 63 s 1H | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](NCCCc1ccc(O)c(C(=O)O)c1)c1cccc2ccccc12 | ir: 1 1 3 2 2 1 3 2 10 7 7 10 20 4 6 7 2 2 2 6 4 5 4 5 21 24 26 13 5 2 3 1 1 2 2 1 3 6 1 4 6 5 10 16 14 54 8 8 3 1 6 6 4 7 12 9 7 6 1 1 2 1 1 1 1 4 3 5 4 1 3 3 4 1 2 0 15 8 11 6 18 2 3 4 5 9 3 4 3 2 1 2 2 5 3 17 17 8 4 2 1 2 5 14 8 4 12 10 4 8 6 8 5 2 6 2 2 3 1 2 2 1 4 4 1 1 1 4 3 3 6 5 7 5 7 6 4 4 2 1 0 1 1 0 0 1 6 7 9 3 2 7 19 4 4 14 1 3 2 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 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 1 1 1 1 2 0 0 1 2 1 1 4 6 12 47 26 11 5 10 74 100 47 18 3 10 33 4 2 1 0 0 1 4 9 32 18 6 2 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 81 80 m 1H | 79 79 dt 1H J 13 83 | 79 78 m 1H | 77 77 dt 1H J 9 19 | 76 75 m 2H | 75 74 m 2H | 71 70 ddt 1H J 9 20 89 | 68 67 d 1H J 88 | 40 39 m 1H | 30 30 dt 1H J 50 71 | 30 29 dq 1H J 55 135 | 29 28 m 1H | 28 27 tt 2H J 10 80 | 19 18 tdt 2H J 57 66 76 | 15 15 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)Oc2cc(N)ccc2N(c2ccc(F)cc2)C1=O | ir: 9 4 11 7 4 4 5 11 9 5 2 2 1 2 3 1 1 1 1 1 1 2 2 1 0 1 1 0 1 0 1 1 1 2 1 3 3 3 2 3 3 1 1 1 1 1 1 1 2 4 1 1 3 6 18 10 1 2 4 3 1 2 3 6 3 3 3 4 4 1 0 1 1 1 0 1 1 1 1 4 10 3 4 1 1 1 3 1 0 1 1 2 3 5 1 1 1 2 2 0 0 1 1 3 0 0 0 0 0 2 1 1 1 1 1 0 1 1 3 1 2 3 2 2 2 3 1 1 3 2 1 3 1 0 0 1 0 0 0 0 0 0 0 0 4 1 1 35 18 7 4 9 2 4 9 11 30 40 10 2 1 1 1 1 9 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 1 0 1 0 0 0 0 0 1 1 1 0 0 1 0 0 1 1 2 1 1 2 7 3 12 25 9 5 3 1 1 1 1 1 0 1 0 0 0 0 0 1 2 5 31 2 1 1 0 1 0 1 1 2 3 100 31 5 2 2 1 1 1 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 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: 75 75 m 2H | 75 74 d 1H J 84 | 71 71 m 2H | 68 68 dd 1H J 22 84 | 65 65 d 1H J 22 | 55 54 s 2H | 15 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@H]1CCN(CCCc2ccccc2)C1)C12CC3CC(CC(C3)C1)C2 | ir: 5 2 1 2 3 3 1 2 3 5 0 2 4 1 0 2 2 1 1 3 6 9 9 18 7 2 0 4 4 6 11 13 11 4 12 56 62 18 7 100 16 10 6 7 5 4 4 3 2 2 2 3 2 2 2 2 5 2 5 3 2 1 1 2 3 2 4 6 9 4 4 5 8 4 4 5 5 4 16 9 15 4 2 3 2 6 7 5 6 26 9 4 3 3 5 3 4 2 8 8 9 6 9 7 2 4 11 5 10 13 12 21 7 12 7 4 0 2 2 2 4 6 7 9 2 10 14 12 10 7 7 7 3 8 15 5 4 4 3 2 2 8 10 12 11 59 58 36 13 3 3 3 3 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 1 1 1 2 1 1 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 4 4 8 6 5 5 4 10 6 9 6 37 10 14 44 22 10 4 4 1 0 2 3 1 2 3 3 1 1 2 3 1 1 2 3 2 7 22 19 10 8 5 7 5 3 3 2 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 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 73 72 m 5H | 58 58 d 1H J 82 | 42 41 ddddd 1H J 12 20 31 40 101 | 29 28 ddd 1H J 52 70 123 | 28 27 dd 1H J 10 115 | 27 26 m 3H | 26 25 m 3H | 21 20 pd 4H J 44 58 | 19 19 d 6H J 52 | 19 17 m 6H | 17 16 dt 3H J 58 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)(CC)N=C=Nc1cc(Cl)cc(Cl)c1 | ir: 5 3 3 4 4 4 2 4 4 4 2 4 4 4 2 4 4 3 3 4 4 3 2 4 4 3 3 4 4 10 6 5 5 3 3 6 6 4 4 9 13 15 7 7 6 6 8 8 9 13 10 8 7 3 4 7 7 6 7 8 16 12 14 18 16 58 45 36 11 19 13 11 5 2 4 4 3 3 4 4 3 2 4 4 2 3 4 4 3 4 17 16 6 5 5 4 3 4 4 4 2 3 5 4 2 3 4 3 2 3 5 3 3 4 5 7 3 11 8 13 10 8 12 8 8 12 11 5 3 4 4 3 3 5 5 3 6 6 4 3 3 4 4 3 3 3 3 3 3 4 3 3 3 3 3 4 12 27 18 39 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 3 4 3 2 3 4 2 2 4 4 2 1 4 5 1 0 29 100 4 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 3 3 3 2 3 4 3 2 3 4 3 3 4 5 4 4 5 6 6 3 5 4 4 5 7 12 16 15 20 18 30 10 6 6 4 3 5 5 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 72 72 t 1H J 22 | 70 70 d 2H J 22 | 16 15 q 6H J 62 | 9 9 t 9H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3 | ir: 0 0 1 1 0 3 3 2 1 2 2 3 8 4 1 1 2 2 3 8 18 100 57 8 3 2 3 4 2 1 2 1 1 1 1 1 1 2 1 1 1 2 2 2 6 2 2 1 1 0 1 1 1 37 3 14 1 2 1 0 1 1 1 1 1 2 3 3 5 5 1 2 2 2 3 5 2 6 20 9 2 2 2 3 3 2 11 2 2 2 4 7 1 1 2 1 1 1 3 1 2 3 3 1 1 1 1 2 5 5 1 4 2 1 1 2 3 3 2 2 3 2 1 1 5 1 4 1 1 0 1 1 1 1 5 4 2 1 5 16 8 3 1 5 28 6 33 13 1 1 1 2 2 9 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 2 2 1 2 1 3 3 4 4 5 8 18 3 5 2 1 1 1 1 1 2 19 8 2 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 2H | 74 73 m 2H | 40 39 t 1H J 75 | 30 30 t 2H J 52 | 29 28 dd 2H J 51 59 | 26 25 s 2H | 24 24 d 3H J 8 | 23 23 p 2H J 54 | 22 21 ddt 1H J 64 74 129 | 20 18 ddt 1H J 64 75 130 | 16 15 m 1H | 15 14 m 1H | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON(C)C(=O)c1ccc2[nH]cnc2c1 | ir: 2 3 7 2 2 5 5 12 15 4 7 4 0 4 17 55 73 6 2 1 2 3 5 5 2 4 4 1 1 3 5 4 2 3 2 3 9 13 9 8 11 5 3 1 2 3 5 4 12 7 3 6 12 2 30 24 5 4 2 10 11 4 1 0 2 6 4 2 9 15 7 1 4 5 1 2 4 3 1 1 2 2 1 0 3 3 1 1 2 2 0 1 3 2 1 5 6 10 30 38 15 1 4 3 4 3 13 9 3 1 1 1 2 1 1 2 3 2 7 6 5 3 3 4 5 6 7 10 15 25 29 12 12 4 0 3 4 3 4 12 25 22 4 9 8 3 9 55 52 6 7 5 3 22 22 9 2 1 1 2 2 0 1 10 14 0 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 4 2 6 7 13 55 48 34 15 7 10 4 3 2 1 2 2 2 1 2 2 1 1 2 2 1 0 2 3 3 5 88 100 21 9 3 1 2 2 2 2 3 2 4 3 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 2 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: 89 88 d 1H J 60 | 80 80 d 1H J 21 | 79 78 d 1H J 80 | 77 77 dd 1H J 21 80 | 74 73 d 1H J 60 | 36 35 s 3H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1cncc(N2CCCNCC2)c1 | ir: 7 8 4 7 4 3 3 11 20 14 27 12 18 17 9 12 6 5 8 6 4 6 3 5 5 8 10 32 12 6 4 9 21 60 27 9 18 14 9 12 22 34 48 27 40 59 27 38 21 28 12 20 13 5 14 13 6 5 5 7 4 7 4 5 6 13 15 32 23 21 21 23 24 10 18 24 6 11 10 15 13 16 3 5 7 25 23 16 10 10 9 4 6 8 4 7 6 17 7 7 7 5 5 5 3 7 6 10 25 28 5 47 60 55 43 32 54 78 42 14 14 11 11 10 14 9 18 7 8 13 15 12 15 30 14 5 1 5 3 2 1 3 2 1 1 2 3 2 1 2 3 3 7 5 3 1 2 4 10 6 4 5 3 2 7 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 0 2 2 1 0 2 2 0 1 2 2 1 1 2 2 1 1 2 2 0 3 3 3 1 7 6 5 4 3 4 3 3 5 9 12 7 9 9 25 5 5 4 2 1 2 4 2 1 3 3 1 3 5 5 5 24 88 100 25 22 5 3 4 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 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 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 0 1 2 1 0 1 2 1 0; 1HNMR: 80 79 t 1H J 16 | 79 79 t 1H J 17 | 67 66 t 1H J 17 | 52 51 s 2H | 35 34 m 5H | 34 34 t 2H J 62 | 29 29 td 2H J 44 57 | 28 28 td 2H J 52 61 | 25 24 tt 1H J 44 53 | 19 18 p 2H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1C[C@]2(CCN1)C(=O)NC(=O)N2c1cccc(C#N)c1 | ir: 1 3 2 2 2 2 0 1 1 1 1 9 1 17 1 2 1 2 5 2 8 1 1 1 1 5 1 1 1 2 3 3 6 3 9 64 1 3 4 5 2 2 3 1 8 37 100 72 19 0 1 4 2 0 1 7 1 7 3 2 1 2 5 2 2 5 4 17 4 2 5 2 2 2 2 1 1 1 7 16 3 1 3 1 0 0 1 1 0 3 3 3 1 1 2 1 2 2 2 2 3 1 1 1 0 1 2 4 5 4 7 4 1 9 8 8 7 14 16 7 39 27 11 9 4 2 7 18 8 3 3 15 19 6 5 7 3 3 3 2 17 3 2 1 1 1 1 2 2 11 3 2 2 3 6 1 1 1 2 2 10 64 29 3 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 2 1 1 1 2 3 2 2 1 2 2 1 2 4 4 6 6 43 7 2 2 3 1 1 1 2 3 1 3 2 2 1 3 6 7 7 15 69 59 10 7 79 10 4 2 1 1 1 1 1 1 1 1 1 0 1 2 2 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 1 0; 1HNMR: 78 77 t 1H J 22 | 76 75 dddd 2H J 13 22 66 178 | 74 74 dd 1H J 57 66 | 36 35 dt 1H J 42 64 | 32 31 pdd 1H J 27 55 64 | 30 29 dddd 1H J 33 41 59 135 | 29 28 dddd 1H J 33 41 59 136 | 23 22 ddd 1H J 33 59 141 | 22 21 dd 1H J 27 137 | 20 19 ddd 1H J 33 60 141 | 19 18 dd 1H J 55 137 | 11 11 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC(C#N)(CCC(F)(F)F)Cc1ccc(F)cc1 | ir: 2 4 2 0 4 1 2 4 5 3 3 8 2 5 9 9 2 2 2 8 5 4 2 23 12 1 1 1 1 1 4 6 5 2 2 2 26 19 26 6 12 5 3 2 2 1 2 3 3 1 1 3 6 0 29 59 38 9 6 2 1 2 1 0 1 1 1 1 3 3 1 1 0 1 1 0 2 3 1 1 0 1 0 0 1 3 8 9 11 5 17 13 14 19 6 7 10 16 29 15 20 41 20 5 7 8 11 10 4 7 3 6 3 4 3 20 17 15 55 48 23 22 19 20 17 13 13 5 4 2 3 4 1 1 1 1 1 2 2 3 3 2 3 2 1 1 3 100 41 7 3 3 16 1 1 2 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 11 0 6 3 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 0 0 1 1 1 1 0 1 0 1 1 1 1 1 1 3 11 5 9 12 5 6 4 4 8 13 21 24 19 44 75 13 5 7 3 3 3 3 3 1 1 2 1 1 0 1 1 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 ddt 2H J 8 35 76 | 71 70 m 2H | 31 31 t 2H J 8 | 26 25 qt 2H J 76 143 | 21 20 tq 2H J 25 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCC(CO)N1CC2CNCC(C1)O2 | ir: 5 16 26 11 10 23 28 31 26 14 16 20 17 19 15 5 5 5 2 6 2 2 3 3 1 3 4 1 5 5 4 9 9 4 3 2 0 3 5 0 4 15 13 14 73 24 12 6 4 2 11 11 12 28 12 5 9 7 19 23 26 15 7 8 5 3 5 6 12 12 7 6 3 4 10 9 3 3 4 4 6 7 25 22 15 20 91 100 51 40 23 44 21 6 16 23 53 7 6 7 5 2 1 2 5 4 5 6 3 8 3 54 28 20 7 4 3 4 5 15 13 9 8 13 5 2 4 8 8 4 3 3 2 1 2 1 1 1 1 2 1 1 1 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 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 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 1 2 2 1 2 3 4 5 7 3 2 3 6 3 4 1 8 6 2 2 2 3 2 3 5 17 63 59 23 6 5 3 2 1 2 3 3 2 42 78 17 2 0 0 2 2 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 42 41 p 2H J 28 | 41 41 t 2H J 58 | 38 38 m 2H | 36 35 ddd 2H J 52 59 109 | 31 31 ddd 2H J 27 56 128 | 30 29 m 3H | 29 28 ddd 2H J 26 56 130 | 27 27 dd 2H J 31 125 | 24 23 p 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1COC(=O)CN1 | ir: 24 8 6 4 6 3 3 4 4 3 1 4 2 3 5 5 4 2 2 2 3 2 2 3 26 40 52 100 73 49 32 10 6 13 10 1 1 4 2 0 1 3 3 0 2 5 16 7 22 34 16 53 7 3 2 3 3 3 2 0 2 3 2 1 1 3 5 6 11 13 3 3 3 3 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 4 5 3 2 4 3 1 3 3 4 6 18 11 9 2 8 5 2 0 4 6 5 20 12 22 24 26 14 11 3 4 7 5 2 1 2 3 5 16 10 7 5 1 2 3 1 0 2 3 3 5 69 36 78 51 8 9 9 3 5 19 34 55 33 6 4 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 2 2 3 3 3 3 2 2 2 2 3 8 6 7 4 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 3 5 6 5 68 43 100 39 35 9 7 7 5 2 3 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2; 1HNMR: 66 65 t 1H J 49 | 48 47 s 2H | 41 40 d 2H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1ncnc2[nH]ccc12)C1CCCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1 | ir: 1 3 2 3 2 3 2 6 4 4 7 11 18 8 5 9 17 41 34 7 7 17 15 21 28 34 33 14 9 5 7 7 5 2 3 9 26 11 6 5 22 36 11 68 25 12 5 4 2 2 5 13 4 3 5 6 3 1 2 4 3 0 2 4 7 51 50 9 9 3 3 3 2 6 4 3 3 3 3 11 3 3 10 10 22 19 11 7 3 3 4 15 15 8 11 17 6 6 21 18 18 11 3 10 3 3 3 31 19 4 10 7 7 3 6 6 2 3 4 3 3 5 9 39 42 9 6 8 8 11 34 21 8 6 10 36 33 5 3 2 3 11 8 24 48 31 35 27 25 6 3 0 9 28 19 15 16 32 100 12 3 35 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 6 6 3 2 3 3 3 5 8 13 12 13 20 21 9 11 16 15 6 3 2 2 3 2 1 2 2 1 1 2 3 1 4 9 14 10 23 30 98 100 15 7 3 3 3 0 1 3 2 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 s 1H | 71 71 m 2H | 67 67 d 2H J 22 | 66 65 d 1H J 57 | 62 61 t 1H J 52 | 40 39 d 2H J 52 | 39 38 tddd 1H J 15 53 68 82 | 38 37 dd 1H J 66 108 | 35 35 dd 1H J 66 108 | 34 33 m 2H | 32 31 d 3H J 14 | 20 19 ddt 1H J 85 95 112 | 18 15 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1C=C(C(=O)O)CO2 | ir: 1 0 0 1 1 1 1 3 1 1 2 5 6 4 7 5 3 2 1 4 10 36 75 71 9 3 4 1 2 2 0 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 7 19 9 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 3 4 2 1 1 5 5 2 3 2 3 8 9 5 6 9 2 1 1 1 2 2 3 1 3 1 0 0 1 1 2 2 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 3 7 3 3 6 3 2 0 1 1 1 1 1 1 1 0 1 1 1 2 1 4 1 0 1 1 5 9 2 2 2 5 4 1 1 1 1 1 0 1 1 1 6 1 5 1 1 1 1 1 3 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 1 1 1 1 1 1 1 1 1 2 3 5 11 12 5 1 1 1 1 1 1 30 100 19 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 80 79 t 1H J 9 | 72 71 t 1H J 82 | 68 67 dd 1H J 9 82 | 66 66 dd 1H J 9 82 | 51 50 d 2H J 9 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1ccc2c(Nc3cc(C)ccc3Sc3ccc(O)cc3)ccnc2n1 | ir: 1 2 2 2 3 3 8 9 2 11 4 7 4 3 3 2 2 6 7 4 4 3 3 2 19 10 3 12 14 3 2 3 2 2 2 7 3 2 2 1 1 2 2 2 2 4 2 3 2 4 3 0 5 13 24 20 5 2 3 1 2 3 3 0 2 4 4 18 14 5 3 14 5 7 4 5 2 9 7 19 16 2 11 5 4 3 3 27 6 3 2 1 6 13 2 2 3 5 5 2 2 12 1 1 2 1 6 2 3 2 1 4 3 7 8 20 8 8 8 3 2 2 1 4 9 6 3 2 2 1 1 2 1 1 1 1 3 7 1 2 2 9 16 9 7 50 10 8 2 5 4 2 9 8 5 6 2 1 1 9 90 14 4 4 38 6 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 3 5 2 2 2 2 1 3 1 2 1 2 3 4 4 8 12 23 53 14 16 2 3 4 7 5 100 40 3 2 1 2 1 2 1 2 2 3 3 2 10 25 30 38 7 14 10 3 4 1 1 3 2 5 3 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 d 1H J 49 | 82 82 s 1H | 79 78 d 1H J 83 | 73 73 s 1H | 73 72 m 3H | 71 71 dt 1H J 9 84 | 71 70 d 1H J 51 | 70 70 ddd 1H J 11 26 75 | 69 69 m 1H | 68 68 m 2H | 28 27 td 2H J 9 63 | 24 23 m 2H | 18 17 qt 2H J 63 80 | 10 10 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]ccn1-c1ccc(-n2ncnn2)cc1 | ir: 2 2 3 2 2 2 4 2 3 2 3 5 3 5 3 3 5 3 2 3 4 3 2 2 3 3 3 15 8 4 2 2 2 2 3 4 6 15 12 5 2 2 4 2 2 2 8 2 2 2 2 2 3 3 8 21 7 4 3 1 2 3 2 2 2 2 2 2 2 2 3 2 2 2 2 2 3 2 2 2 5 4 2 2 4 6 10 4 6 5 4 3 10 3 4 3 3 3 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 4 7 4 3 3 5 3 3 2 4 3 2 2 3 3 5 3 14 3 3 3 2 2 2 2 19 6 3 2 7 11 5 2 2 3 3 2 2 5 4 2 100 0 3 4 3 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 1 3 5 5 17 6 3 8 8 4 3 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 3 20 5 4 4 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 92 92 s 1H | 88 88 d 1H J 41 | 77 77 m 2H | 76 76 m 2H | 66 66 d 1H J 60 | 66 65 dd 1H J 42 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccccc1N1CCN(C(=O)NCC(=O)O)CC1 | ir: 2 3 3 1 1 2 4 4 0 27 35 21 19 27 14 10 15 27 43 37 100 97 37 26 64 21 8 6 5 5 6 3 4 3 2 13 11 37 40 14 23 5 27 14 8 3 9 4 6 3 3 3 4 12 5 5 4 2 4 6 2 1 8 3 6 2 4 4 2 3 5 11 5 6 10 33 42 22 44 46 38 39 17 23 14 17 11 10 7 6 4 4 5 6 14 7 14 7 7 2 6 8 4 2 2 4 4 2 2 2 2 1 4 3 3 2 2 3 5 4 4 10 15 9 83 50 5 6 3 6 3 2 6 4 3 4 2 7 8 5 5 6 25 23 8 16 23 7 54 30 58 17 83 5 2 3 11 1 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 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 1 1 1 2 1 0 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 2 2 4 7 4 3 2 1 1 3 4 11 24 7 9 27 19 6 6 4 3 2 4 2 9 73 51 28 6 2 2 4 2 3 3 5 8 10 16 12 19 27 12 4 2 8 1 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 2 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; 1HNMR: 74 73 t 1H J 70 | 72 71 m 2H | 69 69 td 1H J 15 77 | 66 66 dd 1H J 15 66 | 39 38 d 2H J 70 | 35 34 m 4H | 33 32 m 4H | 14 13 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)N[C@@H]1CC[C@@H](CCN2CCN(c3cccc4c3CCC4)CC2)CC1 | ir: 9 5 10 3 6 3 2 5 6 9 4 4 4 4 2 2 3 2 2 3 2 1 1 2 2 4 16 29 39 21 9 3 4 9 5 4 2 4 4 2 2 1 2 3 5 8 29 11 2 2 2 3 4 8 3 2 11 9 3 3 2 2 3 5 4 7 3 2 3 2 2 2 4 7 2 2 4 2 12 4 49 6 2 5 16 3 3 2 6 6 6 13 3 2 3 5 6 11 11 16 7 10 9 9 3 13 6 7 18 16 30 7 6 6 2 3 4 3 2 4 8 7 3 3 4 4 3 6 10 11 6 9 5 3 3 7 5 3 6 5 16 9 2 7 36 67 66 10 25 87 100 4 1 3 2 2 20 11 7 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 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 1 2 1 1 2 1 1 1 2 2 1 3 3 3 3 5 8 4 2 3 4 6 6 6 13 23 6 15 25 24 6 3 3 2 1 2 2 1 1 2 3 4 1 2 2 1 0 2 3 1 4 17 93 42 10 2 2 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 70 m 1H | 69 68 dq 1H J 10 81 | 67 66 dd 1H J 12 76 | 45 44 d 1H J 81 | 36 35 dddd 1H J 34 62 81 95 | 33 32 m 4H | 29 28 m 2H | 28 27 m 4H | 28 27 t 2H J 68 | 27 26 dt 1H J 81 120 | 26 25 dt 1H J 81 120 | 22 21 m 2H | 18 17 m 2H | 16 14 m 7H | 14 14 s 7H | 14 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CC(C)C1(c2ccccc2)C=CCC=C1 | ir: 0 1 2 1 1 1 2 3 3 2 12 7 15 7 21 8 27 7 2 3 2 2 1 2 2 3 5 16 10 9 35 32 6 8 9 47 22 22 32 6 34 21 51 3 4 1 2 5 1 2 3 5 3 1 4 10 8 1 6 13 6 3 6 2 11 2 3 6 9 9 19 13 6 4 6 3 1 3 7 35 26 42 26 9 5 4 4 3 5 9 25 31 40 6 10 12 7 6 6 9 5 6 3 3 3 2 1 13 5 3 1 2 4 13 6 5 4 12 7 13 10 4 9 8 3 2 2 2 6 3 2 10 10 10 11 40 7 31 25 74 22 7 13 9 20 46 8 4 4 6 4 3 7 50 9 2 2 2 3 0 1 3 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 3 5 2 1 2 3 11 2 1 3 4 5 7 12 19 52 100 72 74 63 12 7 5 6 8 3 1 5 2 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 73 m 2H | 73 73 m 3H | 60 59 dddt 2H J 9 18 71 90 | 58 57 ddt 2H J 48 62 92 | 30 29 qtt 1H J 17 59 78 | 28 27 m 3H | 26 25 m 5H | 11 10 t 6H J 66 | 10 9 d 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cnn3c(N)c(-c4ccc(F)c(Cl)c4)c(C)nc23)cc1OC | ir: 3 2 1 1 2 5 11 2 1 4 7 9 8 8 11 8 3 4 3 3 2 2 1 1 2 1 1 1 1 1 1 3 7 7 3 4 2 3 4 1 1 1 1 2 2 1 1 1 2 2 1 2 2 6 4 6 5 1 1 1 1 1 1 2 1 1 3 4 3 3 2 3 1 2 1 0 0 1 0 1 3 2 1 2 2 1 0 1 2 2 1 0 2 1 1 2 1 0 0 0 1 1 0 1 5 10 1 1 0 1 4 4 1 8 4 1 1 1 3 4 3 1 1 1 0 0 0 1 1 2 3 2 1 8 4 0 1 1 0 11 0 0 1 2 1 1 1 6 8 5 3 1 3 2 8 4 6 2 30 25 3 2 3 2 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 1 3 6 6 29 22 1 2 1 1 0 0 1 0 0 0 0 0 0 0 1 1 16 31 2 1 0 0 0 0 0 0 1 1 9 100 9 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; 1HNMR: 87 87 s 1H | 76 76 dd 1H J 21 36 | 74 73 ddd 1H J 21 40 88 | 73 72 m 3H | 69 69 d 1H J 17 | 66 66 s 2H | 39 38 d 6H J 22 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccccc1OCCBr | ir: 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 5 6 4 36 48 100 74 16 10 3 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 2 1 3 4 4 3 4 7 5 3 3 5 4 2 3 2 1 1 2 5 4 3 8 3 3 2 2 3 2 2 3 3 2 2 3 2 3 3 3 4 5 3 4 5 2 2 3 2 1 2 3 3 3 4 3 3 2 3 3 3 2 3 3 2 2 4 5 2 1 2 3 2 2 5 6 6 5 4 5 8 6 5 3 1 2 13 10 9 2 2 2 2 2 2 2 2 2 3 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 3 2 3 4 3 2 3 3 2 3 5 6 9 21 12 18 5 3 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 73 71 m 2H | 71 70 td 1H J 15 86 | 69 68 ddd 1H J 12 36 89 | 44 43 t 2H J 35 | 37 37 t 2H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(Br)cc(C=O)c(Cl)c1OC | ir: 3 1 1 1 1 1 0 1 3 1 1 1 1 2 3 17 4 1 1 2 5 15 5 3 3 1 2 6 7 12 2 2 2 1 1 2 1 1 1 1 12 8 2 3 1 0 1 4 17 6 3 3 2 2 3 9 18 9 18 11 2 12 23 1 2 2 9 15 8 18 2 2 8 1 2 2 1 4 7 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 2 5 1 2 6 100 5 3 1 34 5 5 2 3 8 2 0 1 3 2 1 3 4 2 5 9 9 3 1 2 3 2 1 1 2 1 1 4 6 20 5 2 1 1 1 1 2 1 2 45 16 1 18 34 25 1 1 2 2 0 1 2 1 0 1 9 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 3 7 2 1 1 1 1 1 1 2 4 4 3 3 6 9 6 29 28 10 2 3 9 3 2 4 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 78 s 1H | 39 39 s 3H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)C2CCS(=O)(=O)c3ccccc32)cc1 | ir: 2 6 9 2 2 4 6 6 3 4 3 6 2 4 9 4 2 1 2 1 2 2 2 3 2 5 5 2 1 1 1 2 3 2 8 8 4 4 6 7 9 16 30 4 3 5 5 2 3 2 2 1 3 7 10 32 11 11 4 0 2 5 3 6 6 9 3 2 5 7 4 1 2 2 1 3 2 4 2 2 2 3 16 43 46 7 24 6 6 18 4 6 3 2 4 6 4 3 1 3 3 3 1 2 6 10 6 4 5 3 2 2 3 3 4 4 11 5 4 3 1 6 2 3 4 4 3 2 1 6 2 2 2 2 4 7 3 4 2 1 2 3 12 3 5 3 3 2 3 27 59 5 6 2 2 2 2 1 1 3 2 1 2 5 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 4 3 2 1 3 2 4 3 3 10 7 14 100 31 12 4 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 m 1H | 76 76 m 1H | 75 74 m 4H | 73 72 dt 2H J 9 80 | 71 71 m 2H | 68 67 m 2H | 50 50 dt 1H J 8 130 | 50 49 dt 1H J 9 132 | 39 38 m 1H | 36 35 ddd 1H J 81 108 146 | 35 34 ddd 1H J 81 108 147 | 29 29 s 5H | 29 28 m 1H | 26 25 dddd 1H J 70 81 108 141 | 23 22 dddd 1H J 70 81 108 141 | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCOc1ccc2c(C(=O)NCC3(O)CCC(F)(F)CC3)c(Cl)ccc2n1 | ir: 3 4 9 3 13 8 4 1 2 1 1 0 0 0 3 0 2 6 2 1 3 3 2 5 1 3 6 3 18 9 8 5 3 2 1 3 19 57 7 4 3 7 3 1 1 3 3 2 14 2 0 3 1 2 6 44 10 9 4 2 2 0 3 2 3 4 6 3 3 3 8 3 1 1 6 3 18 3 7 2 1 1 1 0 0 1 1 3 1 1 3 9 4 21 10 17 8 5 2 2 2 2 5 1 0 1 2 3 4 10 5 2 2 3 1 1 7 5 9 8 7 4 11 8 10 2 23 6 6 6 3 1 0 4 4 27 3 5 1 21 2 1 3 2 4 16 96 100 27 85 18 3 3 2 1 1 11 10 0 1 1 0 0 0 0 9 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 3 3 2 3 7 2 2 1 1 2 3 22 8 4 7 26 4 4 2 3 5 83 6 1 1 1 0 0 0 0 1 1 1 1 2 7 13 5 7 19 15 3 2 5 5 2 1 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; 1HNMR: 84 83 d 1H J 83 | 81 80 d 1H J 84 | 77 76 d 1H J 86 | 72 72 t 1H J 59 | 70 69 d 1H J 82 | 45 45 t 2H J 71 | 36 35 t 2H J 65 | 35 35 d 2H J 59 | 33 33 s 2H | 33 32 s 1H | 22 18 m 9H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1Cc2c(C#CC3CC3)ncn2-c2cccc(Cl)c2C1=O | ir: 7 4 2 6 7 8 1 8 10 8 2 5 6 4 2 4 6 5 3 6 7 4 3 4 4 2 3 12 17 5 2 5 5 4 6 27 20 5 14 32 24 39 22 9 10 4 10 46 48 3 3 8 5 4 5 8 6 1 3 5 3 2 5 6 4 1 5 11 11 6 7 8 3 4 6 5 3 2 6 6 3 3 5 5 10 8 22 17 8 5 6 14 27 16 13 14 20 7 5 6 2 5 7 5 1 7 8 3 2 3 5 3 1 4 6 8 5 6 15 44 10 14 11 4 4 8 17 4 7 7 9 5 2 5 11 7 3 9 22 23 30 11 4 2 2 13 13 13 10 9 16 10 9 5 4 1 2 5 3 2 4 43 21 2 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 0 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 2 2 4 3 4 3 5 4 4 6 7 9 4 6 10 7 15 19 15 17 17 55 100 32 21 31 18 6 2 4 12 5 1 3 4 2 1 4 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 75 74 m 3H | 74 73 s 1H | 48 48 s 2H | 31 31 s 3H | 26 25 p 1H J 61 | 10 9 m 2H | 8 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(F)cc1-c1ncnc2c(C(=O)NC3CCN(C(=O)CC)CC3)c(C)[nH]c12 | ir: 2 8 5 4 3 4 7 4 2 5 5 1 2 2 4 2 3 12 5 5 3 5 6 4 3 5 4 2 8 14 23 100 57 30 30 63 58 12 23 23 9 4 3 6 10 12 94 79 8 5 8 16 13 30 3 7 10 3 7 2 3 2 4 2 4 3 3 4 19 12 4 5 6 7 15 2 6 3 2 5 11 3 1 2 3 6 14 8 5 3 2 1 3 4 1 8 2 6 4 2 5 5 2 7 7 7 12 16 7 23 13 17 8 12 24 13 23 14 9 10 12 20 15 10 11 8 4 10 22 11 9 4 4 2 2 4 9 16 7 9 4 4 9 38 7 5 4 43 23 11 3 6 8 43 44 19 10 39 4 3 2 2 10 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 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 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 0 1 1 1 1 1 3 3 1 2 1 4 1 2 7 2 1 3 3 7 12 18 10 10 47 20 5 5 5 1 4 2 1 2 1 1 2 2 2 2 2 2 3 2 3 3 5 12 40 42 32 27 34 10 8 3 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 97 97 s 1H | 89 89 s 1H | 75 74 dd 1H J 26 122 | 71 70 m 2H | 70 70 dd 1H J 47 87 | 41 40 q 2H J 63 | 38 38 dp 1H J 45 79 | 37 36 ddd 2H J 61 89 128 | 35 34 ddd 2H J 60 88 128 | 26 25 s 2H | 24 23 q 2H J 79 | 22 21 dddd 2H J 45 61 90 133 | 19 18 dddd 2H J 45 61 90 132 | 14 13 t 3H J 62 | 11 11 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1OCc2sc(N)c(C(=O)C3CCOCC3)c21 | ir: 3 1 3 2 2 2 1 1 3 4 6 3 4 5 6 11 7 10 14 10 5 9 8 7 3 3 3 1 1 1 1 1 2 2 2 1 1 2 2 4 3 1 4 5 5 3 2 2 2 5 3 1 2 3 1 7 5 1 1 2 2 2 1 2 1 1 1 3 11 3 1 1 2 3 6 4 2 2 1 2 1 4 9 7 7 1 2 5 11 2 1 1 1 1 1 1 1 0 1 1 1 2 2 1 1 1 1 2 4 2 2 1 2 4 5 2 1 1 3 6 5 1 1 1 1 1 1 4 2 2 2 1 1 1 2 1 1 1 1 1 4 5 1 1 0 1 1 1 34 4 1 5 3 1 2 3 7 28 56 12 5 3 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 2 1 1 1 3 3 3 3 6 6 2 2 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2 1 34 37 1 2 1 1 1 2 2 1 3 7 15 100 15 2 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; 1HNMR: 57 57 s 2H | 53 53 q 1H J 42 | 47 47 d 1H J 128 | 46 46 d 1H J 128 | 38 37 ddd 2H J 35 62 112 | 37 36 ddd 2H J 35 61 112 | 30 30 p 1H J 63 | 22 21 dtd 2H J 35 62 137 | 20 19 dtd 2H J 35 61 136 | 16 15 d 3H J 42 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1c2ccc(N3CCCC3)cc2Sc2cc(N3CCOCC3)cc(F)c21 | ir: 6 16 1 11 11 2 3 4 5 5 14 7 32 2 8 2 1 7 6 2 2 2 1 1 2 2 3 4 2 3 6 5 10 2 3 2 2 2 2 3 1 2 3 3 2 4 4 1 4 17 4 3 2 11 15 34 12 3 3 6 4 10 4 10 49 17 100 21 12 28 12 9 12 68 5 2 2 2 1 1 1 1 2 2 3 4 14 6 9 3 3 13 38 8 8 8 11 24 16 8 5 3 5 19 12 12 21 20 6 5 3 5 4 5 2 4 4 41 20 8 6 3 6 3 6 4 1 9 7 16 6 6 2 2 1 1 1 2 2 1 1 3 6 2 2 1 1 5 2 1 12 12 9 37 11 17 2 1 1 2 2 1 16 18 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 8 2 3 2 2 2 3 3 2 3 4 2 0 47 11 10 42 18 4 9 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 d 1H J 79 | 69 68 dd 1H J 22 79 | 66 65 dd 1H J 22 121 | 64 64 d 1H J 22 | 63 62 d 1H J 22 | 39 38 m 4H | 35 35 m 4H | 34 34 m 4H | 22 21 p 4H J 20 | 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)c1cc(Nc2ccccc2C=O)cc(C(C)(C)C)c1O | ir: 4 1 2 2 5 4 8 11 10 4 4 9 7 1 1 2 12 5 3 8 19 4 12 11 33 23 11 29 30 30 13 23 14 13 11 5 8 25 41 6 7 36 58 32 27 21 7 15 8 2 4 1 19 39 3 3 2 3 4 0 7 4 3 41 31 19 28 19 20 49 23 5 3 1 3 5 7 15 15 20 31 41 29 11 5 6 5 4 2 5 2 3 19 32 3 6 6 15 3 9 7 28 56 11 6 7 4 3 1 2 5 5 13 11 7 7 1 9 18 12 11 15 5 5 3 3 3 2 3 7 7 5 6 12 15 8 34 4 3 3 3 9 24 4 2 8 30 15 3 17 7 4 7 54 40 3 66 32 5 2 10 12 62 15 6 4 3 14 42 8 5 4 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 2 1 1 2 2 2 1 1 1 1 1 1 0 1 2 6 5 1 2 1 1 1 2 1 0 2 3 5 31 15 14 14 46 43 9 5 6 4 3 9 100 54 3 3 3 1 1 3 3 2 2 2 4 9 17 39 98 83 25 18 7 14 7 4 4 3 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 dd 1H J 14 79 | 75 75 td 1H J 14 77 | 73 73 td 1H J 14 77 | 72 71 dd 1H J 14 79 | 69 68 s 2H | 67 66 s 1H | 65 65 s 1H | 14 14 s 18H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nc(Nc3ccc(NCCCN(C)C)nc3)c3n[nH]cc3c2c1 | ir: 3 3 2 3 2 5 9 10 10 6 4 4 2 2 4 5 6 4 5 8 7 5 5 7 36 42 10 4 6 5 10 5 2 3 3 9 8 4 12 2 4 2 2 2 5 9 2 1 4 6 2 6 13 11 10 3 27 6 3 4 2 2 3 3 6 3 3 3 8 5 19 8 3 3 2 3 2 3 6 3 2 2 3 2 2 2 4 5 3 4 7 4 7 7 4 4 2 3 3 4 12 5 1 4 3 24 0 3 6 15 5 6 4 2 8 5 3 3 2 2 4 5 5 6 5 12 8 5 7 2 2 3 2 1 1 2 2 2 4 26 6 2 2 7 7 1 100 19 16 28 9 40 9 36 4 2 12 16 3 20 2 2 2 2 6 1 3 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 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 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 2 1 2 2 2 2 3 2 6 6 7 22 10 10 13 2 3 2 2 1 2 3 1 1 2 2 1 1 3 3 2 5 5 10 13 12 56 85 41 24 14 2 3 4 1 2 3 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 s 1H | 85 85 d 1H J 19 | 83 82 d 1H J 36 | 80 80 d 1H J 83 | 74 74 d 1H J 28 | 73 72 dd 1H J 18 79 | 71 70 dd 1H J 27 84 | 67 66 d 1H J 79 | 54 54 t 1H J 50 | 39 38 s 3H | 35 34 m 5H | 23 23 s 5H | 18 18 tt 2H J 60 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Cl)c1cc(C(F)(F)F)ccc1Br | ir: 4 9 4 5 5 5 13 5 3 5 9 78 10 4 2 6 8 9 4 6 22 5 7 6 5 4 4 5 4 4 5 5 5 6 5 34 6 5 4 5 5 4 4 5 4 4 4 6 5 4 4 5 4 4 60 4 4 5 4 4 4 4 4 4 38 6 6 7 13 8 5 5 4 4 5 5 4 4 6 7 75 9 5 18 6 5 6 11 4 10 16 19 4 4 5 5 4 5 8 14 0 8 5 4 4 4 4 4 4 5 5 5 26 17 19 8 6 6 6 5 4 4 5 4 5 6 25 26 11 6 6 5 4 5 5 4 4 7 47 5 6 4 4 5 5 3 3 9 100 11 6 3 4 6 9 4 5 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 6 11 10 15 8 60 27 17 6 4 5 4 5 5 5 4 4 5 4 4 4 4 4 5 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 81 81 dq 1H J 9 20 | 79 79 d 1H J 75 | 77 76 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)Nc1ccccc1)C1(O)CCNCC1 | ir: 1 1 1 1 2 1 1 3 3 2 3 3 4 4 14 10 7 5 7 5 4 2 2 2 2 2 1 1 4 5 2 5 3 3 5 8 3 2 4 4 2 23 12 5 3 2 4 2 3 0 2 2 2 5 6 14 2 3 2 2 4 3 2 3 3 5 5 6 5 1 2 1 1 1 3 1 1 0 3 2 1 2 8 5 1 2 9 2 1 1 1 2 2 0 2 1 4 4 4 1 1 4 6 12 15 3 2 2 3 6 25 8 14 5 10 6 4 3 3 2 1 2 1 1 1 3 4 4 3 7 5 2 0 3 3 17 3 3 2 0 1 1 3 1 1 29 6 37 7 5 2 2 4 15 7 3 1 1 1 1 10 9 1 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 1 1 2 2 1 2 1 2 1 1 4 5 4 12 16 5 2 6 5 19 5 3 2 1 0 1 1 1 0 2 2 2 4 6 100 15 13 15 21 6 2 4 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 85 84 s 1H | 76 75 m 2H | 75 74 m 2H | 72 71 tt 1H J 11 69 | 47 46 p 1H J 41 | 44 43 s 1H | 30 29 dddd 2H J 28 41 55 137 | 28 28 dddd 2H J 28 42 55 137 | 27 26 q 1H J 71 | 20 19 ddd 2H J 29 56 143 | 17 16 ddd 2H J 29 55 143 | 11 11 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1nc(Cl)c2nc[nH]c2n1 | ir: 0 7 14 11 3 12 14 16 7 11 26 16 37 20 23 27 26 14 23 44 59 75 26 11 15 11 12 6 3 8 8 3 2 8 7 3 4 15 20 12 25 100 49 39 23 15 12 22 24 34 20 2 5 11 7 1 5 9 6 4 9 11 7 1 7 14 19 15 15 13 7 3 8 8 4 3 7 9 6 3 9 8 3 2 7 8 3 3 7 7 2 4 8 8 5 8 12 15 4 9 46 11 11 6 10 9 6 7 11 7 0 8 13 6 1 5 12 19 22 17 12 12 13 14 27 8 1 13 10 5 2 10 15 15 25 16 8 8 8 35 33 7 5 4 62 68 18 15 21 16 41 21 14 2 3 10 47 12 4 9 6 0 4 9 5 0 4 9 5 0 4 9 4 0 5 8 4 1 5 8 4 1 5 8 4 1 6 8 3 2 6 7 3 2 6 7 3 2 6 6 2 3 7 6 2 3 7 6 2 3 7 6 2 3 7 5 1 4 8 5 1 4 8 5 1 4 8 4 1 5 8 4 1 5 8 4 1 5 8 4 2 5 7 4 2 6 7 3 3 6 7 3 2 6 6 3 3 6 6 3 3 7 6 2 3 7 6 2 4 7 6 4 5 8 7 3 6 10 6 3 6 11 9 7 7 14 6 3 5 8 5 2 5 7 4 2 6 7 4 2 5 8 5 3 6 7 4 5 8 10 5 7 30 43 44 9 7 6 3 4 7 6 2 4 7 6 2 4 7 6 2 4 7 5 2 4 7 5 2 4 7 5 1 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 2 5 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 4 6 5 3 4 6 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7; 1HNMR: 86 85 d 1H J 57 | 38 38 t 3H J 58 | 33 33 s 3H | 31 31 t 2H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCCCC1CCN(C(=O)c2ccccc2)C1 | ir: 4 2 1 1 2 2 4 1 3 2 1 2 3 1 1 2 2 1 1 1 2 1 1 2 2 1 1 4 4 2 3 3 6 3 20 100 6 3 3 3 3 0 7 9 2 1 2 3 3 1 1 2 3 1 5 23 5 5 19 7 30 30 9 6 3 4 4 4 13 22 34 55 5 4 2 3 2 1 3 3 6 12 4 3 1 1 2 2 1 1 2 2 4 2 2 2 2 2 3 2 2 2 3 3 6 8 6 8 2 3 4 4 1 4 3 11 3 5 7 3 3 6 4 15 4 5 16 11 4 5 12 20 15 33 28 20 8 5 4 1 2 3 5 5 4 9 7 23 13 3 2 1 2 3 2 1 1 2 1 1 3 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 2 3 5 2 2 1 3 3 3 2 15 8 8 11 23 17 5 3 4 2 2 2 2 2 2 3 4 10 13 5 17 6 5 4 4 2 12 18 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 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 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 75 74 m 5H | 38 37 m 1H | 37 36 ddd 1H J 52 70 120 | 36 35 m 2H | 28 27 tt 2H J 49 65 | 21 20 ttt 1H J 37 47 60 | 20 19 ddt 1H J 48 69 119 | 18 17 ddt 1H J 50 72 122 | 16 13 m 6H | 14 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(O)=C(c2ccc(O)cc2)C(c2ccc3[nH]ccc3c2)N1CCCn1ccnc1 | ir: 18 9 15 5 4 3 2 9 3 10 7 7 3 5 3 3 2 2 4 2 2 3 2 0 1 2 2 2 3 5 8 7 2 12 4 2 5 5 6 11 20 16 9 5 4 6 3 5 4 4 3 6 14 11 18 9 18 14 6 3 3 1 4 9 5 10 4 4 3 7 2 1 2 2 2 2 5 2 3 5 7 10 12 8 4 4 3 7 17 9 1 4 5 6 13 8 32 13 3 12 4 8 20 9 6 14 19 7 11 5 3 3 16 12 11 5 8 5 17 6 4 3 7 6 8 3 4 4 3 2 2 3 9 2 5 2 4 3 4 8 4 2 3 24 3 2 2 2 2 3 3 16 29 6 8 7 2 33 4 1 1 0 1 1 1 0 1 2 1 0 1 13 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 2 4 3 4 3 4 2 3 6 4 4 16 23 18 79 98 40 100 27 5 6 4 8 54 5 3 2 1 1 1 1 1 1 1 1 2 1 1 2 3 17 18 6 3 4 2 2 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 94 93 d 1H J 66 | 80 80 s 1H | 78 77 dtd 2H J 7 19 132 | 74 74 d 1H J 79 | 74 73 m 2H | 73 72 ddd 1H J 9 18 36 | 72 72 m 2H | 70 70 s 1H | 70 69 m 3H | 64 64 dd 1H J 22 32 | 54 54 s 1H | 41 40 tt 2H J 10 68 | 36 36 t 2H J 62 | 21 20 dtd 2H J 61 68 129 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cc(-c2ccc(F)c(NCC3CCOCC3)n2)c(Cl)cn1 | ir: 11 7 11 21 41 16 17 22 39 12 4 8 9 5 5 7 4 4 7 5 5 5 5 2 10 1 2 3 6 18 3 1 2 3 2 5 9 11 12 21 17 7 3 2 1 1 1 2 3 3 2 1 4 6 18 22 8 1 2 3 4 4 2 2 1 2 10 21 28 4 1 1 1 3 7 10 12 5 2 1 1 1 0 1 1 1 1 2 4 4 2 4 3 10 1 2 2 1 2 2 3 2 2 13 14 3 6 9 10 3 5 2 1 2 2 2 2 3 8 9 5 9 9 13 27 29 5 6 4 13 5 5 4 10 16 26 48 17 5 19 56 18 8 3 24 8 1 1 3 1 2 4 16 100 30 5 23 70 4 1 3 4 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 1 0 1 1 2 2 2 3 2 1 3 4 2 6 8 9 10 35 21 7 4 2 1 1 1 2 1 1 2 1 1 0 2 2 1 1 2 4 5 7 27 66 44 33 12 3 4 4 2 2 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 85 85 d 1H J 44 | 76 76 dd 1H J 48 84 | 75 74 d 1H J 121 | 74 73 dd 1H J 84 103 | 66 66 td 1H J 42 55 | 37 37 ddd 2H J 29 57 110 | 35 34 m 4H | 20 19 m 1H | 19 18 dtd 2H J 29 58 144 | 16 16 dtd 2H J 29 58 144 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cccc(CN=C=O)c1 | ir: 11 9 15 11 14 23 17 10 17 22 12 15 12 18 12 11 19 14 15 21 11 15 11 4 20 11 27 14 3 11 22 19 14 13 20 9 14 15 10 5 18 15 16 14 12 15 52 51 23 30 16 6 11 11 9 16 9 18 25 8 8 10 9 6 5 8 10 10 14 10 7 3 5 6 3 1 3 6 7 2 5 6 3 6 6 9 2 2 4 6 37 22 13 5 7 9 15 10 5 7 12 4 1 2 5 3 1 3 5 3 0 4 9 13 8 4 5 4 5 7 10 9 8 5 7 13 7 16 13 8 7 15 13 14 9 5 5 2 4 7 13 11 15 14 6 2 1 4 3 1 1 4 5 3 3 9 16 9 3 4 4 1 7 8 3 0 2 4 2 0 2 4 2 0 3 4 2 0 3 4 2 0 3 4 2 2 4 5 72 30 100 7 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 0 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 4 2 0 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 6 3 3 6 6 3 3 4 3 1 3 9 6 18 21 20 37 48 57 17 11 5 4 4 3 2 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 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 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 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 74 73 dt 1H J 17 73 | 72 71 m 4H | 44 44 t 2H J 9 | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CC1)C1NCc2ccccc21 | ir: 2 1 3 3 13 2 1 2 1 1 1 1 2 1 1 2 2 2 2 2 1 1 2 2 1 3 5 3 5 3 2 5 5 21 6 13 11 23 16 39 29 27 9 10 19 4 2 3 12 6 6 2 3 3 3 7 3 2 1 0 6 3 12 2 4 3 15 7 25 5 3 4 3 2 1 1 1 1 1 1 1 1 1 3 2 1 10 17 9 6 1 1 1 1 1 1 3 2 11 24 7 5 2 2 4 9 3 9 100 21 1 5 4 3 2 4 17 3 1 2 4 4 5 4 4 16 2 2 3 1 1 1 2 2 4 4 10 71 53 29 17 4 2 2 2 2 5 21 7 12 17 7 14 3 4 3 1 1 2 1 1 2 15 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 2 3 8 11 3 3 10 16 25 22 6 6 7 5 1 1 1 1 1 1 1 1 2 2 3 6 4 53 26 8 7 6 57 9 2 3 2 1 1 2 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 73 72 ddd 1H J 23 67 81 | 72 71 m 3H | 69 69 d 1H J 73 | 50 50 d 1H J 55 | 42 41 ddd 1H J 7 39 152 | 40 40 ddd 1H J 8 40 150 | 35 34 dt 1H J 39 55 | 30 29 dp 1H J 46 75 | 9 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(O)(CCC)c1c(CC)nc2c(-c3c(C)cc(C)cc3OC)nccn12 | ir: 17 15 0 10 5 3 8 16 22 8 2 8 10 5 7 9 8 13 14 45 19 10 9 16 28 25 8 5 8 21 27 12 7 6 5 5 5 4 6 7 11 2 8 5 10 7 6 11 20 3 8 6 9 4 4 7 9 5 8 6 24 22 17 4 12 6 19 23 25 8 17 13 21 59 13 38 52 48 34 31 21 11 29 11 13 71 13 4 6 4 11 15 8 17 99 79 20 16 15 7 8 8 11 9 12 22 18 26 16 11 9 23 21 23 8 15 11 17 17 15 11 14 8 11 15 58 53 26 19 16 13 5 3 5 4 4 3 4 7 8 7 5 6 3 8 11 8 5 5 10 5 3 4 64 6 7 9 3 61 64 10 32 21 5 4 4 4 2 4 4 4 3 3 5 3 2 3 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 4 2 2 3 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 4 4 4 5 7 12 5 4 6 9 7 10 7 8 13 11 9 16 12 48 26 26 95 34 19 32 100 31 22 35 80 38 10 8 7 5 4 4 3 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 4 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 80 80 d 1H J 64 | 79 78 d 1H J 64 | 69 69 m 1H | 68 67 d 1H J 27 | 43 43 s 1H | 39 39 s 2H | 29 28 q 2H J 65 | 24 23 s 3H | 23 23 s 3H | 22 21 dt 2H J 63 129 | 20 19 dt 2H J 63 129 | 16 15 ttd 2H J 63 72 134 | 15 14 m 2H | 14 13 t 3H J 65 | 10 10 t 6H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(C(C)(C)C)c3)cn2)CC1 | ir: 1 4 9 9 14 9 10 3 2 5 11 8 2 2 2 1 1 4 7 3 2 5 15 6 6 4 2 3 1 2 2 5 4 2 3 1 2 5 3 7 29 10 5 5 2 6 5 13 5 3 3 4 6 12 8 2 2 5 3 3 5 5 3 0 2 4 6 5 13 11 6 3 4 2 1 1 2 3 2 1 1 1 1 2 2 3 2 2 2 2 1 2 1 4 2 7 4 4 3 2 2 3 3 3 12 6 4 2 2 3 3 4 13 14 5 7 3 5 11 19 16 8 4 8 2 3 5 4 5 6 4 8 4 5 3 5 7 7 4 18 13 100 20 4 45 8 12 14 3 1 7 27 6 7 33 34 6 4 9 3 2 3 17 19 4 4 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 3 2 2 2 2 3 2 2 1 2 3 3 6 9 9 12 19 11 7 3 2 2 2 1 1 1 2 1 1 2 3 1 1 2 1 1 1 2 3 7 10 15 4 3 3 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 0 0 1 1 0 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: 93 92 s 1H | 87 87 d 1H J 19 | 79 79 dd 1H J 18 75 | 77 77 t 1H J 22 | 77 76 ddd 1H J 11 21 75 | 73 72 t 1H J 75 | 71 71 ddd 1H J 13 22 75 | 70 69 d 1H J 75 | 37 36 dd 5H J 46 59 | 35 35 dd 4H J 46 59 | 15 14 s 8H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(NC(=O)c1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1 | ir: 8 4 0 3 7 5 1 9 8 3 2 4 7 4 2 5 10 13 7 7 7 9 5 5 17 5 4 15 5 5 5 8 9 3 9 8 5 2 4 7 9 56 98 12 14 0 100 3 4 3 4 5 5 8 13 24 8 3 4 6 7 3 7 24 10 12 7 28 23 14 6 12 4 2 4 4 2 2 5 6 2 2 4 4 3 4 6 5 3 3 7 6 3 5 9 22 3 4 13 14 5 10 12 5 8 6 12 9 3 4 5 7 4 6 8 3 4 8 9 5 2 5 8 5 4 7 9 9 7 6 6 3 1 4 5 3 11 9 6 3 2 5 9 9 18 52 11 3 6 40 24 9 5 4 7 9 3 6 4 1 2 6 6 9 51 4 3 3 3 4 3 1 3 5 3 1 3 5 3 2 3 5 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 3 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 5 4 3 4 5 5 2 4 7 9 2 7 20 10 21 7 6 3 4 4 4 3 2 3 4 3 2 4 5 3 2 4 5 4 6 11 54 57 30 6 6 3 4 5 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 80 80 d 1H J 82 | 72 71 m 2H | 70 70 m 1H | 66 66 s 1H | 51 50 m 1H | 39 38 dd 1H J 47 120 | 36 35 m 5H | 33 33 s 3H | 20 19 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1Cc2cccc(Nc3ccc4c(NS(=O)(=O)c5cc(F)cc(F)c5)cccc4n3)c2O1 | ir: 2 2 3 1 2 4 2 3 4 6 6 2 9 3 7 6 3 8 6 8 3 2 4 3 5 6 10 6 11 12 13 16 6 10 5 8 5 3 7 2 1 1 2 1 3 11 3 13 6 3 5 8 28 23 23 10 7 6 4 5 3 1 3 0 6 6 6 8 3 3 2 1 1 2 3 3 2 1 2 4 2 1 2 1 3 15 10 1 2 3 4 9 8 2 1 1 1 1 5 2 4 9 10 3 4 2 3 9 2 12 5 11 25 2 5 4 10 6 3 1 1 1 1 2 4 6 4 3 6 4 1 1 3 2 6 12 8 4 2 2 2 5 1 0 3 26 1 1 4 6 5 8 25 8 2 2 9 21 4 6 9 1 1 1 1 10 2 1 1 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 2 2 7 14 24 58 49 2 5 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 17 19 100 28 8 4 2 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 85 d 1H J 79 | 81 81 s 1H | 78 77 dd 1H J 73 84 | 77 76 m 1H | 76 75 ddd 2H J 11 23 114 | 75 75 dd 1H J 14 84 | 75 74 dd 1H J 13 79 | 72 71 d 1H J 79 | 71 70 m 3H | 50 49 h 1H J 48 | 33 32 ddd 1H J 9 46 145 | 31 30 ddd 1H J 8 46 145 | 17 16 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CC1CCC2(CCC=CCC2)C1 | ir: 11 6 0 4 7 3 0 4 7 4 0 5 7 4 2 5 7 3 1 6 6 5 4 6 10 6 3 9 9 4 2 16 66 56 7 11 6 2 7 15 17 5 4 12 11 11 14 13 12 10 7 18 16 21 17 17 7 3 10 8 5 5 5 9 8 2 7 10 6 4 9 11 7 5 7 9 3 2 6 6 5 5 10 6 2 3 8 5 1 2 7 6 3 3 7 8 4 14 14 12 7 7 18 31 26 10 37 15 14 24 17 12 10 12 14 14 2 23 40 22 9 7 10 11 10 10 22 5 2 6 7 10 8 8 8 6 6 20 14 2 3 5 6 7 5 11 10 11 44 100 36 7 11 9 9 9 3 7 4 1 3 6 4 1 3 6 4 0 3 6 3 0 3 6 3 0 3 6 3 1 3 6 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 5 2 2 5 4 1 2 5 4 1 3 5 4 1 3 6 3 1 3 6 3 0 3 6 3 1 3 6 3 1 4 6 3 1 4 5 3 1 4 5 2 1 4 5 2 1 5 5 2 2 5 5 2 2 5 5 2 3 5 4 2 3 6 6 4 7 9 8 7 13 11 13 9 14 15 19 22 24 47 34 20 56 34 5 3 4 6 3 1 4 5 3 2 4 6 3 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 96 96 dq 1H J 9 68 | 56 55 p 2H J 32 | 28 27 m 1H | 21 20 m 2H | 20 18 m 4H | 17 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cn(-c2ccc3ncccc3c2)c2ccccc12 | ir: 2 3 16 1 1 0 0 1 1 1 1 3 3 3 10 34 3 3 1 3 15 5 12 35 9 8 4 1 0 1 1 3 1 1 1 1 1 1 1 2 5 11 25 10 2 3 3 21 2 2 1 1 1 0 1 3 35 3 5 20 1 4 2 4 6 7 6 3 4 18 5 1 5 0 5 3 5 11 16 1 2 1 1 1 4 3 1 1 7 10 3 5 0 2 1 2 2 15 3 1 1 1 8 4 3 1 2 1 2 2 1 1 1 0 5 1 1 1 1 2 5 8 18 39 7 47 7 2 1 1 1 0 0 1 0 1 2 12 12 2 1 1 2 2 8 6 3 52 25 4 9 19 35 5 5 37 24 3 3 1 1 2 1 0 1 0 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 0 2 3 4 8 22 32 100 17 23 11 5 5 3 1 16 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 dd 1H J 17 42 | 83 83 m 1H | 83 82 m 2H | 82 82 d 1H J 68 | 80 80 m 1H | 79 79 t 1H J 22 | 79 78 dd 1H J 22 68 | 76 75 dd 1H J 42 82 | 73 73 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(C(CCNCCc2ccccn2)c2ccccc2)cc1 | ir: 0 2 2 6 14 3 2 2 2 1 1 1 4 1 1 0 2 7 2 1 0 1 1 1 2 1 2 3 2 4 6 7 8 17 3 4 11 22 51 13 41 28 27 14 25 23 33 7 20 20 5 5 9 11 11 3 2 2 2 1 2 2 3 2 14 8 9 12 46 50 13 4 11 2 2 9 12 6 6 8 5 7 5 2 3 1 0 1 2 9 6 23 1 1 2 2 2 4 6 3 2 2 1 4 5 6 5 15 13 15 5 3 5 6 5 5 9 20 10 10 3 3 7 3 2 4 10 4 3 2 4 7 13 9 5 57 30 64 34 12 3 2 6 29 24 16 7 6 4 3 2 5 8 2 4 7 15 8 2 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 2 3 3 5 2 3 3 2 1 2 5 15 17 28 100 28 22 6 2 2 3 1 1 4 4 1 1 3 2 1 2 4 9 37 85 6 2 3 1 0 1 1 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 dd 1H J 17 41 | 76 75 td 1H J 16 74 | 73 72 d 8H J 49 | 72 72 m 2H | 72 71 ddd 1H J 15 42 75 | 71 71 dq 1H J 12 76 | 39 38 ddt 1H J 9 62 70 | 38 37 tt 1H J 46 55 | 30 30 q 2H J 53 | 29 28 m 4H | 20 20 dt 2H J 55 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1 | ir: 1 1 3 1 1 1 1 2 2 2 2 4 3 7 7 3 9 3 2 5 3 3 7 5 13 2 4 2 2 2 3 2 2 2 3 3 3 3 3 6 11 23 8 4 2 3 4 7 8 3 3 4 13 9 28 4 8 7 3 1 2 1 2 0 1 2 1 2 6 5 3 3 1 3 2 1 2 2 1 3 6 4 2 0 3 2 1 1 1 1 1 2 4 1 2 1 2 2 1 1 1 1 1 1 2 1 2 10 28 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 8 10 1 2 4 9 3 3 2 3 3 4 8 7 5 9 4 2 4 8 13 16 3 2 1 2 2 9 35 7 2 4 9 34 27 100 24 9 5 4 7 5 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 3 9 8 5 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 3 6 3 2 3 12 37 7 14 6 3 1 3 17 41 6 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 93 93 s 1H | 86 86 s 1H | 82 81 t 1H J 21 | 81 80 s 2H | 78 77 s 2H | 77 77 ddd 1H J 13 22 79 | 76 75 ddd 1H J 13 20 73 | 75 74 m 1H | 33 33 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=S)Cc1cccc(C#N)n1 | ir: 1 1 1 6 4 1 0 1 1 2 0 0 0 0 0 0 0 0 0 0 2 3 4 2 2 0 1 2 2 1 1 2 1 2 1 1 0 0 0 1 6 1 0 1 1 1 7 27 11 13 5 1 2 0 1 0 1 0 1 0 1 1 2 2 12 3 0 0 0 0 0 0 0 0 0 0 1 1 4 9 12 2 1 0 0 1 0 0 1 0 0 1 1 0 0 0 0 1 1 0 1 0 1 4 3 1 0 0 0 0 0 1 3 7 1 1 0 0 1 1 3 6 3 2 1 2 1 4 5 6 4 4 0 1 1 1 6 100 17 4 2 1 1 1 3 0 0 0 0 0 1 1 2 6 21 19 4 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 1 1 1 0 1 1 3 1 1 1 1 2 1 7 3 0 3 16 33 3 2 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 t 1H J 66 | 76 75 m 2H | 37 37 d 2H J 9 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc([C@H](C)NC(=O)CN(OCc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1 | ir: 9 7 6 6 4 6 5 3 5 6 3 5 7 8 10 16 25 14 4 4 9 14 5 5 6 8 7 11 6 9 6 8 8 13 6 14 6 7 3 6 35 4 26 32 16 9 8 4 5 8 3 8 12 4 10 6 6 14 3 4 1 3 3 9 6 7 2 6 2 9 2 2 2 1 2 3 2 1 4 3 4 1 1 1 1 2 9 3 5 8 2 2 2 2 23 5 2 5 4 2 1 1 2 4 24 2 1 1 1 2 2 2 1 2 1 2 5 3 4 1 4 4 6 4 3 10 6 8 2 3 3 2 1 2 2 17 3 2 8 35 4 5 7 22 27 34 22 27 45 58 15 2 100 14 22 7 4 1 1 2 1 0 1 29 1 3 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 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 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 2 4 2 1 1 3 3 2 1 8 7 5 27 40 10 9 3 3 3 2 3 3 2 1 2 2 1 3 8 50 7 12 17 4 4 3 19 72 35 6 5 5 5 49 28 3 3 2 0 0 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 s 1H | 76 75 m 2H | 74 73 m 4H | 73 73 m 3H | 72 71 m 2H | 71 70 m 3H | 67 66 s 1H | 52 52 s 2H | 51 50 ddt 1H J 55 65 81 | 48 48 t 2H J 9 | 41 40 d 2H J 51 | 24 23 d 3H J 8 | 16 15 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@H](CO)Nc1nc(OCc2ccccc2)nc2nc(N)sc12 | ir: 2 4 2 2 4 3 7 6 8 14 2 4 7 4 3 7 3 3 2 3 1 1 3 5 2 6 7 6 1 2 2 2 3 2 1 1 1 1 2 8 9 3 61 7 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 1 2 1 1 2 0 6 1 2 2 1 1 2 2 2 2 5 2 1 1 1 1 1 1 1 1 0 1 1 1 1 2 1 0 1 1 1 1 1 2 2 1 2 5 2 17 3 6 2 1 1 2 2 1 1 2 1 1 0 1 1 1 3 11 3 1 1 2 10 1 1 5 6 1 2 1 1 34 15 14 9 55 24 2 2 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 1 1 1 1 1 5 4 5 7 4 2 1 0 1 1 1 11 13 1 1 0 1 1 1 1 2 4 5 2 1 1 3 7 26 6 2 6 4 4 100 4 1 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; 1HNMR: 83 83 d 1H J 75 | 74 73 m 4H | 73 73 m 1H | 71 70 s 2H | 55 54 t 2H J 8 | 41 40 t 1H J 51 | 39 37 m 2H | 36 36 ddd 1H J 43 51 117 | 17 15 m 2H | 14 13 dt 1H J 74 134 | 9 9 d 3H J 67 | 9 8 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)c2ccccc2F)c(O)c1C | ir: 7 3 3 1 4 3 2 1 2 2 1 1 2 2 2 2 1 2 3 3 1 1 1 1 1 1 1 6 6 4 11 27 1 3 2 1 1 1 4 11 5 100 69 12 8 7 3 1 1 2 6 4 1 2 12 16 12 8 2 1 1 2 1 1 3 4 1 1 2 1 9 9 2 3 6 1 2 2 2 2 6 5 5 3 5 20 58 22 42 32 5 1 2 3 2 7 3 1 1 2 2 2 14 6 1 1 1 1 1 6 2 1 1 1 0 1 1 2 3 4 13 15 11 9 5 7 7 5 5 2 3 3 1 1 3 2 13 29 5 2 3 1 6 31 8 5 4 5 8 1 14 7 2 18 20 3 1 0 4 5 9 11 2 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 1 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 0 0 1 1 0 1 1 0 0 0 1 1 1 0 1 1 0 1 1 2 1 2 1 2 4 7 2 15 24 38 9 4 6 3 3 73 25 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 78 78 ddd 1H J 16 41 88 | 77 77 d 1H J 84 | 76 75 dddd 1H J 16 40 79 88 | 74 73 m 2H | 67 67 d 1H J 86 | 38 38 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. |
CCOC(=O)c1[nH]c2cccc(Br)c2c1C(=O)OCC | ir: 3 4 2 3 5 4 6 12 13 5 1 8 1 1 3 16 7 3 3 2 2 3 3 2 3 9 32 4 4 7 3 4 1 2 2 2 2 1 2 1 1 1 1 1 1 3 28 16 1 0 1 1 1 1 1 1 1 0 2 1 1 0 1 2 2 1 1 1 1 1 2 1 2 4 3 3 2 2 1 1 1 2 1 1 0 0 1 1 0 1 2 1 15 4 2 1 1 1 2 2 7 14 5 5 0 1 3 5 16 6 15 2 2 4 4 3 2 3 2 1 11 2 2 1 0 1 1 1 1 2 1 1 1 2 5 8 17 6 9 15 3 3 25 98 5 1 1 3 1 1 1 1 1 1 1 5 6 2 17 9 6 2 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 2 1 0 1 2 2 0 1 2 1 1 2 6 10 2 7 37 8 5 2 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 4 0 0 3 5 6 10 100 9 5 3 0 0 1 1 0 2 1 1 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 dd 1H J 12 80 | 74 74 dd 1H J 12 80 | 73 73 m 1H | 45 44 q 2H J 63 | 44 43 q 2H J 64 | 14 13 dt 7H J 64 170 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)c1ccccc1 | ir: 1 1 1 5 2 2 4 15 3 3 7 6 5 8 10 13 6 7 12 25 26 38 12 8 7 3 1 5 4 1 3 4 3 2 2 4 3 4 8 7 6 10 9 3 7 17 8 3 8 3 2 4 4 4 4 4 5 12 5 4 2 0 2 3 16 21 11 14 15 9 5 2 7 5 5 3 10 20 18 12 7 7 3 9 7 100 4 3 3 5 7 4 7 9 5 2 7 3 6 3 11 4 11 29 19 25 12 6 4 2 3 3 2 3 3 4 3 5 1 9 10 3 1 2 3 2 4 1 2 3 3 3 2 8 4 3 3 2 2 2 2 2 10 21 5 2 1 2 1 0 1 2 4 8 1 0 0 10 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 1 1 2 2 1 0 0 1 2 3 4 39 36 11 3 7 1 1 1 1 1 2 6 2 1 0 0 0 0 0 0 1 2 18 57 15 5 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 s 2H | 74 72 m 5H | 68 67 d 1H J 102 | 48 47 dt 1H J 82 103 | 29 29 m 1H | 27 27 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(c1ccc(O)cc1)c1ccc(OC[C@@H]2CO2)cc1 | ir: 2 3 2 3 4 3 3 2 7 3 4 3 2 3 5 3 10 3 2 2 5 1 2 1 0 1 1 2 2 2 2 1 1 7 7 5 12 9 4 2 2 2 6 1 1 3 2 1 2 2 10 13 6 37 75 77 32 2 2 1 18 16 2 1 6 6 7 5 3 10 4 2 1 4 2 3 7 18 21 31 44 57 30 4 6 9 6 6 10 5 4 4 2 2 2 2 3 2 2 2 1 1 1 0 1 3 0 1 1 2 1 1 3 2 14 3 1 1 4 7 5 3 2 2 3 2 3 8 1 5 3 8 5 2 1 1 1 0 0 1 1 1 1 2 2 1 3 3 31 24 16 7 4 12 7 3 3 1 1 1 1 1 2 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 1 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 1 1 2 2 2 2 2 1 1 2 2 2 2 6 3 4 4 19 5 31 100 25 16 10 3 5 5 8 91 59 4 2 2 1 1 0 1 1 1 0 0 0 1 0 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 s 1H | 72 71 m 2H | 71 70 m 2H | 68 68 m 2H | 67 66 m 2H | 42 42 dd 1H J 40 117 | 40 39 dd 1H J 40 117 | 34 33 qd 1H J 26 39 | 30 30 dd 1H J 37 77 | 26 26 dd 1H J 27 76 | 16 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(Oc2ncc(-c3ccc(C(C)O)s3)s2)cc1 | ir: 3 2 2 2 4 2 3 1 1 1 1 2 1 3 2 1 1 1 1 1 1 5 3 1 1 1 1 1 1 2 1 2 2 3 2 1 1 1 2 6 2 1 2 1 1 1 1 1 3 2 1 2 2 0 19 9 3 9 6 2 2 2 1 1 1 2 1 0 1 3 2 2 1 1 2 1 3 3 2 6 3 4 2 2 3 8 4 8 9 26 25 9 4 2 2 1 4 2 1 1 1 1 1 1 1 2 3 2 2 2 2 1 1 1 2 10 2 1 2 2 1 1 1 1 2 1 3 2 2 2 3 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 38 2 3 1 3 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 15 16 7 26 15 4 1 3 2 3 28 100 3 3 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 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 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; 1HNMR: 79 79 s 1H | 72 72 d 1H J 64 | 72 71 m 2H | 71 70 dd 1H J 7 64 | 69 68 m 2H | 54 53 m 1H | 47 46 p 1H J 57 | 33 33 d 1H J 46 | 17 16 d 3H J 59 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(Br)ccc12 | ir: 3 2 4 2 3 2 4 8 6 2 26 13 0 2 4 5 4 1 1 1 0 2 1 1 3 8 8 3 1 3 1 1 2 5 4 1 1 2 2 6 0 1 0 1 2 2 1 0 1 3 1 2 2 14 15 4 2 2 2 0 1 1 2 2 3 9 29 6 3 4 1 0 0 1 2 1 1 1 0 1 4 3 1 1 1 2 0 1 2 2 1 3 3 2 4 1 1 1 1 3 2 1 1 1 1 3 8 9 1 17 9 8 7 9 2 3 2 3 2 7 8 9 3 6 27 7 3 3 1 7 7 21 9 3 1 2 1 6 17 9 2 0 10 6 1 1 34 3 4 1 20 100 0 3 2 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 1 1 2 3 3 2 2 2 5 6 4 12 57 13 30 17 9 5 4 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 d 1H J 21 | 82 81 d 1H J 21 | 81 81 d 1H J 79 | 80 80 d 1H J 79 | 78 78 dd 1H J 22 77 | 76 75 dd 1H J 22 79 | 55 53 m 2H | 43 42 t 1H J 56 | 37 36 ddd 1H J 33 52 122 | 35 35 ddd 1H J 33 51 123 | 22 21 ddt 1H J 52 68 121 | 20 18 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(=O)CN2CCN(c3ccncc3)CC2)ccc1OCC(=O)O | ir: 1 2 4 3 7 5 6 4 6 4 9 5 13 20 16 28 9 11 13 46 100 26 19 9 5 2 5 4 5 5 4 4 5 7 2 2 4 3 4 10 4 5 8 8 7 9 3 1 2 3 11 3 3 3 2 1 7 16 4 1 1 1 2 1 6 2 5 5 8 16 5 15 8 1 7 5 15 36 40 24 11 16 31 37 7 5 2 2 1 3 2 2 1 3 5 2 1 2 2 8 6 12 7 4 1 1 1 1 0 1 2 9 4 1 1 1 1 1 1 2 2 2 2 3 2 5 3 3 5 2 3 2 2 1 2 1 1 2 1 2 3 15 10 15 18 3 3 11 22 3 3 6 6 1 1 1 1 1 1 1 2 11 13 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 2 2 1 1 1 1 1 1 1 3 5 14 57 9 9 4 3 1 1 1 1 1 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 m 2H | 76 75 dd 1H J 20 88 | 75 74 d 1H J 21 | 71 70 d 1H J 88 | 66 66 m 2H | 46 46 s 2H | 39 39 s 2H | 39 39 s 3H | 33 33 m 4H | 28 28 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(OCc2cccc(F)c2)c1C(=O)OC | ir: 7 2 1 8 8 17 9 12 13 6 4 5 5 5 3 4 7 3 1 2 5 3 2 3 4 4 3 4 3 3 5 9 6 2 1 4 3 1 4 17 3 0 1 5 3 3 9 22 25 7 6 2 2 1 1 2 1 1 4 3 1 1 3 2 4 3 5 26 5 6 11 3 3 8 4 4 3 7 4 4 4 3 6 1 1 1 0 2 22 16 6 4 2 1 4 3 2 9 32 1 3 2 8 1 2 1 1 2 1 9 13 7 1 1 1 1 5 19 1 8 11 5 6 4 2 3 2 6 5 2 2 2 1 1 18 5 2 6 8 54 10 7 3 6 19 56 26 16 7 5 4 4 5 3 16 6 3 3 4 4 6 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 1 1 2 3 1 1 2 2 4 4 7 9 10 14 59 100 7 5 3 2 4 5 2 1 2 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 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 dd 1H J 18 81 | 75 74 m 1H | 74 73 m 1H | 73 72 ddq 1H J 10 19 75 | 71 70 m 3H | 51 51 t 2H J 8 | 39 39 d 5H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1nc(N)nc(N)c1-c1ccc(Cl)cc1)=[N+](C)[O-] | ir: 5 3 4 3 2 2 3 2 2 2 3 1 4 4 2 3 3 2 3 5 3 2 8 7 6 9 4 2 1 4 2 2 2 2 1 1 1 2 2 4 7 7 8 7 9 4 6 4 3 3 1 2 2 5 11 6 2 1 1 2 1 1 1 1 1 1 1 2 2 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 1 1 2 1 1 1 0 1 1 1 1 2 2 1 0 1 1 1 0 1 1 1 1 1 1 2 2 3 3 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 3 3 3 5 5 13 9 7 9 10 7 6 14 39 18 6 6 1 1 1 1 1 1 1 1 1 0 0 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 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 2 3 5 7 8 3 2 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 39 13 2 3 2 1 1 1 1 1 1 2 3 100 7 2 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 2H | 74 74 m 2H | 62 61 s 2H | 59 59 s 2H | 39 39 s 3H | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCC(c2ccc(F)c(F)c2F)NC1=O | ir: 3 2 2 2 1 2 2 2 2 3 3 2 2 3 10 3 2 4 2 4 9 26 15 3 3 3 4 2 2 3 5 6 8 19 18 81 38 12 14 43 21 5 4 3 3 3 3 5 2 3 2 1 8 4 10 100 10 4 2 3 3 4 4 8 3 4 6 5 3 3 1 1 3 3 1 2 2 3 5 10 3 2 2 2 2 5 4 5 5 3 3 2 3 2 2 7 7 3 2 2 8 4 4 4 2 2 2 3 3 3 2 3 4 2 3 6 3 10 6 11 7 7 5 5 6 6 2 6 9 3 26 16 9 16 5 3 3 3 2 3 3 3 17 4 2 2 4 3 2 3 7 5 23 15 11 3 4 4 3 42 8 0 2 3 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 3 3 2 2 3 3 4 3 4 3 2 4 3 19 17 9 15 43 11 8 4 4 2 3 2 1 2 2 2 1 2 2 2 2 2 3 3 2 4 3 12 16 34 21 9 3 3 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 73 72 ddd 1H J 42 49 93 | 71 70 ddd 1H J 48 90 102 | 64 64 d 1H J 70 | 48 47 m 1H | 22 20 m 2H | 19 18 m 2H | 11 11 d 5H J 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cc2oc3ccc(O)cc3c2C)cc1 | ir: 3 1 0 1 0 1 0 0 0 1 1 3 4 3 0 2 2 2 1 0 1 0 0 1 0 2 2 0 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 1 2 2 5 2 2 4 6 5 10 2 1 1 2 2 2 2 1 2 7 5 1 6 1 1 0 0 2 2 1 0 1 1 1 9 30 7 3 1 2 4 5 1 1 0 1 1 1 3 1 2 2 0 2 1 0 0 0 0 1 2 0 0 0 0 3 4 1 0 0 1 1 1 1 1 1 2 1 1 1 1 1 0 1 0 1 1 0 2 0 0 0 0 1 4 1 0 1 1 2 5 15 1 1 1 2 7 1 0 0 1 0 0 0 0 3 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 3 3 2 8 5 17 2 1 1 2 4 7 100 10 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 83 83 s 1H | 72 71 m 3H | 70 70 d 1H J 22 | 69 68 m 3H | 40 40 d 2H J 9 | 38 38 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. |
CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1 | ir: 11 12 11 14 7 15 10 8 13 11 12 18 18 17 5 4 3 2 3 6 5 3 3 1 1 1 2 1 2 3 4 1 1 3 9 3 1 2 2 1 2 5 2 0 1 2 3 4 5 7 2 0 2 3 3 3 3 8 3 2 3 2 2 3 5 5 10 10 13 9 22 21 35 100 22 5 13 6 3 3 3 2 1 2 6 6 12 72 48 54 20 1 3 2 0 2 2 3 3 7 13 17 10 13 21 11 4 3 5 2 2 3 3 4 2 2 9 10 21 17 21 40 17 12 9 6 8 4 4 4 9 3 4 3 7 6 4 5 8 6 4 2 2 2 2 1 1 2 3 0 40 11 18 2 2 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 2 6 14 5 4 3 4 4 3 5 4 3 4 3 8 27 67 34 37 19 8 6 4 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 41 40 t 2H J 65 | 37 37 ddd 2H J 58 85 122 | 34 33 ddd 2H J 58 86 123 | 30 30 s 3H | 20 19 ddt 2H J 57 86 126 | 18 15 m 6H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1ccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c2[nH]ccc12 | ir: 3 2 2 1 2 2 2 2 5 4 2 2 3 3 2 14 9 13 3 3 2 5 2 1 3 7 53 16 10 5 5 3 5 5 3 5 7 3 2 5 23 4 2 3 2 0 23 2 3 3 2 1 3 4 22 14 4 3 2 0 2 2 1 1 2 2 1 1 5 2 1 2 2 2 2 4 3 2 1 2 13 2 2 1 2 2 1 1 3 2 1 2 3 2 1 1 3 2 1 1 3 3 5 1 3 4 2 2 2 2 1 2 3 5 10 3 3 7 6 6 3 3 3 9 3 4 2 16 14 8 4 9 3 2 1 1 2 2 3 7 100 9 12 36 12 16 4 4 2 1 3 5 2 1 15 2 2 2 17 2 2 2 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 1 2 2 2 2 3 2 2 8 10 10 13 30 14 9 5 1 4 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 4 6 4 4 6 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 d 1H J 22 | 78 77 d 1H J 92 | 77 76 dd 1H J 22 88 | 72 71 m 3H | 65 65 d 1H J 38 | 47 46 hept 1H J 57 | 42 41 q 2H J 66 | 31 30 td 2H J 9 84 | 27 26 t 2H J 84 | 14 13 d 6H J 57 | 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. |
Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)cnn1C(C)(C)C | ir: 4 5 3 5 3 3 9 10 2 2 2 7 10 3 4 2 6 8 11 2 4 6 6 3 12 38 67 7 6 3 2 1 2 1 1 1 3 11 16 10 7 9 3 1 2 7 10 1 1 2 6 6 1 6 22 19 5 3 2 2 2 4 8 5 3 9 7 6 8 9 9 8 9 13 8 8 3 2 1 1 4 2 1 2 3 3 7 2 3 4 10 29 23 23 2 15 13 2 1 5 5 16 11 7 8 9 12 4 2 2 2 1 4 5 1 2 2 2 3 4 4 4 5 7 23 7 19 10 4 9 11 7 8 20 14 21 10 22 29 6 4 1 4 10 5 8 6 8 9 3 3 30 29 10 12 16 4 2 8 47 2 0 1 3 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 2 2 5 4 2 1 1 1 2 2 2 3 7 8 5 19 13 5 100 84 11 9 13 12 7 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 80 m 2H | 74 73 m 3H | 73 72 d 1H J 77 | 72 72 d 1H J 22 | 69 68 m 1H | 24 23 d 6H J 57 | 17 16 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1 | ir: 5 4 4 4 4 4 4 4 4 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 5 6 9 5 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 5 4 6 8 4 47 5 5 4 5 4 5 4 4 6 5 6 6 4 5 5 4 6 6 5 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 6 5 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 5 5 4 5 5 5 5 6 4 4 4 5 5 6 5 5 4 4 5 4 5 5 4 4 4 4 4 4 5 7 5 4 4 4 5 4 5 5 17 4 4 5 5 5 4 12 5 100 8 0 4 6 4 2 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 4 5 5 5 5 5 6 5 13 5 5 6 5 5 4 4 4 4 4 4 4 4 4 4 4 6 4 4 4 4 4 5 5 28 8 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 98 98 s 1H | 68 67 m 1H | 66 66 d 2H J 21 | 36 36 d 2H J 51 | 31 30 hept 1H J 70 | 23 23 s 6H | 13 12 pt 1H J 52 64 | 12 11 d 6H J 70 | 6 5 m 2H | 3 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)n1cc(C(=O)OCc2ccccc2)c2ccccc21 | ir: 8 3 5 3 1 2 5 3 5 5 10 27 12 7 6 6 8 8 5 22 2 14 3 2 1 2 2 2 3 4 5 2 2 3 4 2 12 6 4 3 29 13 7 31 9 9 4 4 2 2 2 1 2 2 1 1 2 2 2 1 2 3 2 2 3 3 13 15 5 3 2 4 4 3 5 3 5 3 7 1 2 2 1 1 2 2 1 1 5 6 7 5 2 2 3 21 5 5 2 2 2 3 9 2 2 1 1 1 2 1 0 1 2 1 0 2 3 2 1 7 29 8 12 9 6 12 7 11 11 3 3 2 2 2 1 7 3 3 7 2 2 3 3 19 2 6 5 20 5 6 7 100 16 0 2 10 7 25 95 6 5 2 4 1 2 3 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 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 2 2 3 6 5 12 70 26 10 8 10 8 5 2 2 2 2 1 2 2 2 1 1 3 12 3 1 2 2 1 1 2 2 1 1 4 3 22 28 1 2 2 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 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2; 1HNMR: 85 85 s 1H | 82 81 dd 1H J 13 69 | 80 79 dd 1H J 10 84 | 76 76 ddd 1H J 14 72 85 | 75 74 td 1H J 10 72 | 74 73 m 5H | 62 62 s 2H | 53 53 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(Cl)c(Oc2cc(NC(=S)NC(=O)c3ccccc3)ncc2Br)c1 | ir: 16 11 4 8 11 11 5 9 10 4 12 8 9 4 3 7 10 8 6 11 16 9 7 9 13 8 5 9 9 9 4 10 13 17 12 22 8 11 7 11 14 66 51 44 11 3 10 17 18 33 80 72 26 13 20 23 6 2 5 10 5 0 15 13 18 9 18 21 26 45 27 10 11 5 6 16 3 6 12 8 4 5 5 7 2 3 8 7 2 3 5 15 5 7 16 25 10 3 6 5 3 7 8 4 0 3 6 4 0 3 5 4 3 11 9 12 11 22 26 9 16 7 14 10 5 9 7 4 1 11 6 3 1 10 18 4 2 6 6 5 15 16 94 15 10 18 77 10 29 29 28 87 12 8 16 9 5 7 5 3 12 100 27 5 5 7 4 2 3 5 4 1 3 6 3 2 3 5 3 1 3 5 3 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 6 5 2 4 6 4 3 6 10 13 6 29 94 50 10 8 6 6 3 4 5 3 3 4 6 3 3 5 6 4 4 8 8 7 5 19 64 57 54 18 8 6 4 5 5 2 2 4 4 2 3 4 4 2 2 4 3 2 3 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 1 3 4 3 1 3 4 3 1; 1HNMR: 83 82 s 1H | 78 77 m 2H | 77 77 dd 1H J 20 86 | 76 75 m 5H | 75 74 d 1H J 20 | 70 69 s 1H | 44 44 q 2H J 64 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(NC(=O)Oc2ccc3c(c2)C(C)(C)CN3Cc2cccnc2)cc1 | ir: 7 5 18 4 2 4 3 1 6 3 2 6 8 5 2 3 4 2 1 1 3 2 2 2 2 5 4 13 10 8 18 11 42 17 10 7 4 5 4 8 5 2 3 2 2 2 2 2 3 3 3 6 6 41 66 67 18 13 6 4 4 14 18 43 6 6 6 9 34 6 2 3 2 1 2 2 3 4 2 1 2 5 11 6 2 1 2 6 4 7 3 4 3 2 5 2 1 3 6 5 2 5 5 5 17 3 3 1 1 1 1 3 19 3 1 3 2 2 2 10 10 6 5 8 8 3 6 5 6 5 1 2 1 0 0 1 1 0 1 5 16 3 13 7 34 7 3 6 29 67 57 100 41 21 15 5 3 7 2 8 3 2 2 1 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 0 1 1 0 1 1 1 1 2 4 2 6 11 20 16 75 47 19 13 4 2 2 3 1 1 3 1 2 1 1 1 1 1 1 1 1 4 9 4 18 61 13 6 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 dq 1H J 10 21 | 85 85 ddd 1H J 14 21 42 | 79 79 s 1H | 78 77 dtt 1H J 9 19 79 | 76 76 m 2H | 73 72 dd 1H J 43 80 | 70 70 dd 1H J 22 84 | 70 69 d 1H J 21 | 69 68 m 2H | 68 67 d 1H J 85 | 48 48 d 2H J 9 | 38 38 s 3H | 37 37 s 2H | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNC(=O)c1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1 | ir: 1 1 1 2 0 0 0 0 0 0 1 0 0 0 1 2 0 0 0 0 0 0 1 1 1 3 13 4 1 0 0 1 1 1 1 9 1 1 1 3 2 25 4 2 2 1 4 5 1 1 0 0 0 0 1 1 3 0 0 1 1 0 2 10 2 2 15 3 1 2 1 0 0 4 1 0 0 1 1 0 2 2 1 0 1 2 1 3 1 1 1 1 0 0 0 0 0 4 0 0 0 0 0 0 1 0 1 2 1 4 0 0 0 0 0 0 1 0 0 0 3 0 0 2 2 2 1 0 1 0 0 1 12 100 3 5 5 7 3 2 1 1 0 1 2 5 1 2 12 1 2 7 3 3 1 1 3 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 30 5 2 1 1 0 0 0 0 0 1 1 1 3 7 16 4 2 3 2 2 2 2 21 6 8 9 11 3 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 t 1H J 41 | 79 79 d 1H J 19 | 78 78 d 1H J 82 | 78 77 dd 1H J 22 82 | 75 75 m 2H | 74 74 dd 1H J 75 86 | 48 47 d 2H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(CN)c(F)c1 | ir: 0 0 0 1 0 1 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 1 1 1 1 1 1 2 11 6 3 2 2 7 5 2 3 1 13 5 14 1 1 1 0 1 3 4 3 1 7 6 28 17 10 2 1 2 2 2 2 0 1 1 0 0 0 1 1 1 1 1 5 4 12 2 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 2 2 1 2 2 3 4 2 4 3 5 1 3 3 5 42 13 29 2 2 2 0 2 1 1 1 1 2 1 0 0 0 1 3 7 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 3 8 7 7 3 1 0 1 0 1 0 1 2 2 3 7 8 16 9 9 3 3 2 24 63 100 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 ddt 1H J 9 46 79 | 69 68 ddt 1H J 9 18 81 | 67 66 ddt 1H J 9 16 121 | 40 39 tdd 2H J 9 37 62 | 27 26 qt 2H J 9 71 | 18 17 t 2H J 62 | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1 | ir: 2 2 0 1 1 1 1 5 7 2 2 1 3 1 1 2 3 2 1 3 3 2 2 8 6 11 4 3 4 13 3 10 23 6 18 30 100 21 10 5 3 6 4 2 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 1 4 1 3 2 0 1 1 1 1 1 2 1 3 2 5 4 1 1 1 0 1 1 1 8 19 7 2 2 1 2 3 2 1 1 0 0 0 1 2 2 1 1 2 4 4 10 2 5 9 33 14 4 7 12 3 1 6 5 3 5 11 10 7 11 9 11 6 2 6 5 13 15 48 32 11 7 5 6 9 10 3 5 7 14 18 0 2 2 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 1 2 1 1 1 1 2 3 10 23 2 1 2 1 1 0 1 0 1 1 0 1 1 2 2 2 2 3 10 17 17 15 13 30 14 10 66 28 7 4 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; 1HNMR: 71 70 d 1H J 68 | 44 43 q 2H J 71 | 40 39 dp 1H J 49 68 | 19 18 dd 2H J 48 137 | 16 15 dd 2H J 49 137 | 15 15 s 1H | 13 12 m 9H | 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)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 | ir: 1 1 2 1 1 2 1 1 1 3 1 4 2 1 1 1 4 2 3 2 8 5 2 3 5 5 2 1 4 2 1 10 8 9 34 3 2 2 3 5 41 16 5 1 2 2 2 0 1 4 2 0 2 4 5 15 47 20 15 13 2 2 4 0 3 3 3 3 10 2 12 2 8 2 2 2 5 2 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 4 14 6 2 2 2 2 5 3 4 2 3 3 8 10 17 6 3 3 3 3 2 4 3 2 2 1 2 2 4 3 11 6 3 14 33 1 5 4 6 2 13 18 5 3 2 25 5 7 3 3 13 100 15 3 2 10 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 2 2 1 1 2 3 1 3 2 2 3 3 4 4 11 13 14 10 41 23 12 3 3 2 2 1 1 2 2 2 1 1 1 1 1 1 4 3 3 6 8 28 22 17 21 3 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 m 2H | 76 76 ddt 1H J 15 68 81 | 76 75 m 2H | 30 30 m 2H | 28 27 m 2H | 23 22 s 3H | 18 17 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(C(C)=O)C(=O)O | ir: 1 1 1 1 2 3 8 2 1 1 2 1 3 4 2 3 2 3 2 19 45 26 30 21 13 4 2 2 1 1 1 1 0 1 1 0 1 2 3 1 1 1 2 0 0 0 0 0 0 0 0 1 1 0 1 2 2 1 1 1 0 0 1 1 1 1 1 3 1 2 2 1 2 1 2 1 4 4 11 30 7 2 1 1 1 1 1 2 2 1 0 1 1 1 1 1 1 1 2 1 0 0 1 0 1 1 2 5 5 2 2 5 7 5 3 2 5 4 5 2 3 3 3 4 4 6 9 7 4 2 2 1 1 1 1 0 1 1 1 1 5 16 2 28 14 13 4 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 1 1 2 1 2 2 2 1 3 2 2 10 7 6 1 2 1 1 1 1 1 2 1 3 29 100 5 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; 1HNMR: 35 34 tq 1H J 15 77 | 22 21 d 3H J 16 | 19 18 dtd 1H J 77 85 135 | 17 16 dtd 1H J 76 84 135 | 15 14 m 1H | 14 12 m 5H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCc1ccc(Nc2c(N)cnc3ccc(Br)cc23)cc1 | ir: 2 2 1 1 1 1 1 4 4 6 4 11 12 10 8 12 1 2 8 13 7 3 4 5 3 1 1 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 6 6 7 15 6 3 2 3 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 4 2 1 5 1 1 1 1 4 2 1 1 1 3 1 1 1 1 1 1 4 1 1 3 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 2 2 1 1 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 8 3 1 2 18 3 2 4 2 2 15 15 5 5 1 1 2 2 1 2 1 1 2 0 0 1 1 0 0 1 1 0 1 1 1 3 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 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 1 1 1 1 1 1 1 1 1 1 1 2 1 3 13 6 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 18 4 3 3 2 9 24 3 1 1 3 5 100 6 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 84 84 s 1H | 81 81 d 1H J 27 | 80 79 s 1H | 78 78 d 1H J 82 | 76 76 dd 1H J 26 84 | 73 73 dt 2H J 10 76 | 70 69 m 2H | 46 45 s 2H | 38 37 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(OC)c1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(C)n1 | ir: 10 9 5 8 12 19 12 3 1 7 4 5 3 6 2 3 3 2 6 7 3 1 1 3 2 5 4 4 6 2 1 6 16 6 2 5 4 6 5 4 4 1 2 15 25 35 29 43 16 12 4 3 4 29 10 14 5 8 3 2 11 5 2 4 3 2 6 9 14 14 66 80 13 17 8 0 4 5 5 9 4 10 3 2 2 3 3 5 20 50 5 2 9 16 3 6 3 2 3 6 34 8 1 5 3 10 10 22 44 9 11 4 7 9 7 9 95 37 20 26 2 13 50 27 22 16 12 8 6 4 3 10 13 12 7 10 10 3 2 2 2 7 7 12 5 1 2 2 2 1 1 2 3 4 11 4 2 1 3 2 2 0 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 1 2 3 8 5 2 2 2 2 3 4 15 38 24 8 41 8 12 19 4 2 2 1 1 1 1 1 2 1 1 2 2 1 3 3 6 31 100 34 5 4 3 1 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 t 1H J 21 | 75 74 m 2H | 74 73 ddd 1H J 14 22 77 | 67 67 s 1H | 62 61 m 1H | 52 52 s 1H | 42 42 d 1H J 130 | 42 41 d 1H J 130 | 39 39 s 3H | 34 34 d 7H J 14 | 16 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(CC1CCCC1=O)c1ccc(Cl)c(Cl)c1 | ir: 9 7 9 6 4 11 9 9 10 4 5 6 9 18 5 4 2 2 11 13 8 3 3 5 7 3 3 2 4 3 5 2 3 5 7 6 2 3 3 1 2 4 3 3 3 6 5 1 4 4 9 6 11 17 21 6 8 12 6 1 3 4 2 11 16 9 12 13 15 10 3 1 2 5 7 4 3 2 1 1 7 5 2 1 3 2 1 1 3 2 2 11 45 7 5 5 13 10 13 5 7 7 5 6 7 8 3 5 11 20 33 17 36 34 14 12 14 12 19 18 19 19 6 5 10 8 11 7 6 4 2 2 3 2 1 3 13 10 2 4 6 6 8 73 100 38 30 11 14 5 3 3 5 3 1 2 2 1 1 2 12 4 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 0 1 2 2 1 2 3 4 1 3 4 5 9 6 10 7 8 12 11 7 6 35 13 10 24 22 7 5 3 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 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; 1HNMR: 75 74 dd 1H J 7 21 | 74 74 d 1H J 84 | 73 72 ddd 1H J 7 22 84 | 38 37 m 1H | 37 37 s 2H | 27 26 tt 1H J 49 67 | 24 23 m 2H | 23 22 m 1H | 21 20 ddd 1H J 68 82 141 | 20 19 m 1H | 18 16 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCc1ccc2c(c1)C1(N=C(N)N(C)C1=O)C(C)CC2 | ir: 5 6 10 9 14 8 6 4 5 3 9 9 2 5 7 5 5 3 5 4 5 15 11 13 12 15 27 34 20 43 18 32 46 53 29 14 15 23 12 15 14 13 8 6 5 7 10 5 9 8 6 6 8 12 18 18 8 1 6 3 8 2 5 10 3 4 6 11 5 3 5 3 4 4 6 4 9 7 1 2 5 4 2 4 11 7 3 2 5 2 4 2 7 7 10 8 4 5 2 5 14 6 2 2 4 6 14 12 5 3 1 4 11 5 2 3 5 6 17 16 12 8 9 5 5 8 5 6 4 2 3 6 3 1 7 6 10 3 14 14 23 47 77 25 7 13 6 11 79 85 55 60 49 6 10 1 4 3 3 2 2 1 2 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 1 0 1 0 1 0 0 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 1 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 1 0 0 1 1 0 0 0 1 0 1 1 3 3 2 4 3 1 2 1 1 4 4 3 4 15 39 8 18 45 15 11 3 2 1 1 1 1 1 2 2 3 3 2 4 4 4 35 76 24 8 9 5 4 4 5 4 6 50 100 60 8 3 4 1 1 2 3 1 2 3 1 0 1 2 2 1 1 1 1 1 1 2 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 69 m 3H | 65 65 s 2H | 34 33 s 2H | 30 29 dddd 1H J 9 51 77 145 | 29 28 dddd 1H J 8 51 77 146 | 28 27 m 1H | 27 26 m 2H | 21 20 dddd 1H J 51 66 77 130 | 18 17 dddd 1H J 51 66 77 130 | 16 15 m 3H | 11 11 d 3H J 73 | 9 9 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCC(=O)OCc1ccc(O)c(OC)c1 | ir: 3 3 4 4 2 4 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 1 0 0 4 5 4 1 1 1 1 0 0 0 0 1 1 2 4 1 0 1 1 1 0 0 0 0 0 0 6 3 2 1 0 0 0 0 2 1 0 0 1 1 3 5 1 0 0 1 0 1 1 0 1 1 1 0 0 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 5 3 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 2 2 3 6 4 0 1 1 2 1 3 100 11 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; 1HNMR: 73 73 s 1H | 69 69 ddt 1H J 10 19 85 | 69 68 dt 1H J 9 19 | 68 68 d 1H J 86 | 52 52 d 2H J 11 | 39 38 s 2H | 24 23 t 2H J 85 | 17 16 ddd 2H J 74 84 160 | 13 12 m 6H | 13 12 s 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(C2CC2)c2cc(C3CCN(C(C)=O)CC3)c(F)cc2c1=O | ir: 4 4 18 9 2 2 1 5 5 4 4 5 3 4 18 20 11 4 5 15 35 7 17 45 23 5 3 2 5 2 1 3 2 3 2 7 16 6 11 21 12 6 3 0 2 3 4 10 48 46 15 5 5 4 7 2 2 2 4 2 2 4 6 8 2 2 12 4 5 55 37 15 11 3 5 8 4 5 2 6 8 3 2 1 13 5 2 6 2 4 4 3 2 4 3 5 5 12 8 23 11 8 8 23 32 8 14 16 20 39 10 5 12 7 15 24 13 4 4 3 4 14 21 42 4 22 21 12 10 26 7 5 3 35 31 25 50 11 7 33 9 5 5 2 11 13 41 100 14 31 19 9 13 45 16 54 13 2 2 2 7 1 3 36 11 11 3 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 1 4 4 2 4 4 3 4 2 7 7 5 8 11 25 42 37 9 43 7 10 28 11 9 4 1 0 1 2 1 0 1 3 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 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 86 d 1H J 18 | 81 81 d 1H J 121 | 69 68 dd 1H J 7 42 | 43 42 q 2H J 71 | 39 38 pd 1H J 17 62 | 37 36 ddd 2H J 55 82 121 | 35 35 ddd 2H J 55 82 121 | 30 29 m 1H | 22 21 m 2H | 21 21 s 3H | 20 19 ddt 2H J 54 82 126 | 14 14 m 2H | 13 12 t 3H J 71 | 12 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCc2cc3sccc3cc21 | ir: 2 2 3 21 7 3 2 2 2 2 1 2 2 2 2 3 4 2 2 3 3 8 8 8 7 28 29 18 6 5 11 6 5 2 3 20 7 4 2 2 2 2 2 2 2 1 2 2 2 1 2 2 3 1 2 3 2 1 2 3 2 2 3 8 4 6 21 11 5 25 41 16 4 5 3 2 3 3 2 3 8 9 4 2 2 1 2 2 0 21 2 4 2 3 30 11 5 3 4 18 2 2 2 2 2 3 4 8 19 3 4 10 7 5 1 3 7 8 13 6 4 7 4 3 3 5 10 4 2 5 8 100 21 6 1 4 4 1 1 12 3 2 3 19 7 3 5 13 25 49 6 2 4 15 4 2 2 2 2 1 2 2 3 15 7 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 1 2 1 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 1 2 2 3 2 2 3 3 3 3 3 2 3 3 6 4 2 3 2 5 5 15 20 3 24 32 20 67 91 3 3 3 2 2 2 2 2 2 2 2 2 1 2 2 2 4 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 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; 1HNMR: 77 77 d 1H J 22 | 75 74 m 2H | 73 72 dd 1H J 22 55 | 41 41 t 2H J 43 | 32 31 dtd 1H J 8 43 136 | 31 30 dtd 1H J 7 43 137 | 20 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1ncc2c1-c1ccccc1OC21CCN(C(=O)OCc2ccccc2)CC1 | ir: 6 11 3 13 8 14 9 8 19 9 6 2 4 9 4 6 1 1 2 1 17 3 3 3 3 1 2 2 6 15 5 3 3 2 1 3 9 1 3 17 32 3 39 16 2 3 2 1 2 4 4 0 1 1 1 3 6 5 3 3 1 1 1 1 4 4 12 3 4 4 4 3 6 4 3 5 15 6 2 1 1 1 2 5 11 6 8 2 2 20 5 5 2 3 1 2 6 17 10 6 1 3 2 2 1 2 2 1 1 1 1 4 8 11 7 12 18 10 6 11 15 12 11 18 6 17 9 12 9 4 6 7 5 6 10 67 20 10 2 3 4 5 36 13 9 11 17 6 1 4 16 28 4 4 11 3 2 1 0 1 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 2 1 1 3 4 2 5 5 3 2 3 3 5 16 44 12 14 100 8 14 4 3 3 4 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 77 dd 1H J 12 70 | 76 76 s 1H | 74 73 m 6H | 72 72 td 1H J 12 73 | 71 70 dd 1H J 12 69 | 52 51 s 2H | 42 41 q 2H J 51 | 39 38 ddd 2H J 39 67 126 | 36 35 ddd 2H J 39 67 126 | 28 27 ddd 2H J 39 67 135 | 24 24 ddd 2H J 39 67 135 | 15 15 t 3H J 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCC(CO)CCCCCCCC | ir: 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 1 0 1 1 1 0 1 0 1 1 1 1 1 1 4 6 3 3 2 1 2 1 1 1 1 1 0 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 3 1 1 1 2 1 1 1 2 3 11 7 8 81 13 3 2 2 4 2 2 1 1 1 1 1 2 1 9 5 11 28 9 4 6 4 2 3 7 5 6 6 11 9 6 3 3 2 1 1 1 2 1 1 1 1 0 1 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 1 0 1 1 1 1 0 1 1 0 1 2 3 2 3 4 3 14 7 7 7 3 3 6 5 3 5 15 18 8 6 3 3 1 4 4 4 0 79 100 10 5 3 2 2 3 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 37 36 dt 1H J 56 115 | 35 34 dt 1H J 56 113 | 25 24 t 1H J 57 | 15 14 m 3H | 14 13 m 2H | 13 13 m 5H | 13 12 m 8H | 13 12 s 7H | 13 11 m 8H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1c(O)cc(C)c2c(=O)c3ccccc3oc12 | ir: 4 3 2 2 2 3 2 2 2 3 8 2 2 2 2 2 4 2 3 14 3 4 5 6 3 3 5 1 1 2 2 1 1 7 1 2 1 2 1 5 5 7 20 6 2 0 2 7 3 3 1 1 1 1 1 1 5 5 2 2 4 1 2 2 6 3 2 7 4 12 18 23 3 1 3 10 1 6 1 5 4 10 32 10 3 3 14 16 2 5 6 6 2 1 1 2 1 1 1 2 1 1 1 3 4 1 1 1 2 2 1 1 1 4 13 2 2 3 4 1 4 6 2 3 2 1 2 1 0 1 1 1 1 1 3 4 28 24 6 3 2 2 3 0 1 22 2 3 10 2 1 0 1 2 5 3 1 1 2 3 17 100 1 2 1 0 0 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 7 7 3 5 3 9 10 48 17 6 8 6 2 2 9 10 6 1 1 1 0 0 1 1 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 dd 1H J 16 78 | 77 76 td 1H J 15 77 | 74 74 td 1H J 11 76 | 74 73 dd 1H J 12 79 | 73 73 s 1H | 66 65 s 1H | 59 58 m 1H | 52 51 m 1H | 51 50 m 1H | 35 34 dt 2H J 15 79 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCOC1CCCC1)c1cn(C2COC2)c2cccc(Cl)c12 | ir: 0 8 11 4 5 4 4 2 1 2 4 2 1 3 4 2 3 3 4 2 2 5 5 4 5 6 7 7 2 5 4 4 5 6 5 4 11 14 5 3 7 13 25 45 82 43 10 40 12 14 13 15 7 5 3 1 17 6 4 1 3 3 3 2 3 5 4 8 8 9 6 4 5 6 5 10 5 5 1 2 5 6 3 2 3 3 2 3 5 8 3 7 8 6 4 5 4 3 1 2 4 3 3 3 5 5 13 11 9 6 5 17 11 8 4 6 4 3 5 4 14 17 23 14 32 17 6 6 7 3 4 10 13 3 4 5 5 12 4 9 12 24 5 45 95 100 13 9 16 49 8 4 33 10 3 6 4 1 3 4 2 0 1 4 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 3 1 1 3 2 1 1 3 2 1 2 6 6 3 4 7 5 4 4 7 6 4 18 10 13 53 54 12 20 21 7 4 2 1 2 3 2 2 3 4 2 2 2 4 7 13 14 4 2 11 16 31 58 48 48 30 10 7 5 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 2 1 2 2 2 1 2 3; 1HNMR: 76 75 t 1H J 55 | 75 74 dd 1H J 13 69 | 75 74 s 1H | 74 74 dd 1H J 13 75 | 74 73 t 1H J 71 | 47 46 m 1H | 40 40 m 3H | 38 37 m 4H | 36 35 dt 2H J 44 55 | 18 17 m 4H | 17 16 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12 | ir: 2 6 8 25 16 5 3 1 3 3 1 2 2 2 4 4 6 11 7 3 11 52 11 7 13 38 27 38 6 7 10 16 13 60 89 29 10 2 2 1 7 3 2 2 8 6 17 19 5 3 8 5 3 2 13 16 7 4 12 15 26 37 26 38 17 5 12 13 21 18 13 5 8 10 15 7 4 12 9 7 5 2 4 4 2 1 4 6 3 6 7 3 8 8 1 3 5 5 1 2 2 2 6 3 5 6 6 19 12 18 27 23 41 37 15 21 52 15 17 35 21 28 24 5 16 19 14 17 9 16 12 14 13 15 14 7 6 12 18 61 18 5 3 3 2 5 31 21 41 88 38 9 12 20 59 19 3 3 2 8 78 43 7 3 4 2 1 2 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 1 0 0 0 0 0 1 0 1 1 1 0 0 1 2 1 1 1 2 4 6 16 18 13 15 7 10 7 4 8 97 100 18 65 93 25 9 9 0 4 3 1 1 1 1 1 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 0 0; 1HNMR: 87 87 ddd 1H J 15 26 49 | 85 85 t 1H J 17 | 76 76 m 1H | 73 73 dd 1H J 48 70 | 59 59 td 1H J 17 61 | 53 52 td 1H J 17 49 | 33 33 s 2H | 26 26 ddd 1H J 58 84 143 | 25 25 ddd 1H J 59 85 144 | 24 23 ddd 1H J 34 62 150 | 22 20 m 3H | 20 19 m 2H | 18 18 ddd 1H J 58 83 124 | 17 16 m 2H | 16 14 m 3H | 12 11 dddd 1H J 27 42 69 86 | 11 11 s 2H | 11 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C)cc(C)c2c1C(CC=O)C1=C2CCCC1 | ir: 2 3 3 4 1 2 2 2 2 9 9 9 5 4 4 6 12 16 12 9 2 3 2 1 1 2 2 4 3 2 3 2 1 2 2 1 3 2 2 1 3 8 7 4 2 2 2 2 2 5 26 8 4 8 11 8 7 3 3 2 7 7 19 16 39 9 5 8 8 14 21 23 15 12 13 2 3 5 3 1 2 2 2 3 34 33 4 2 5 9 3 3 3 4 5 3 6 3 2 6 2 4 6 20 21 37 8 9 7 10 4 11 15 12 9 22 14 12 10 10 15 15 16 5 5 5 4 3 5 2 6 5 6 2 1 3 12 4 2 2 4 4 2 2 3 4 11 6 43 34 5 5 4 1 2 4 2 0 1 2 13 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 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 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 2 1 2 6 22 7 5 6 8 15 8 13 5 14 6 4 17 25 100 23 8 34 10 9 3 1 2 2 2 2 2 2 1 1 1 2 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 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 97 96 td 1H J 18 68 | 70 70 m 1H | 39 38 s 2H | 37 37 td 1H J 17 72 | 29 27 m 3H | 27 26 dt 1H J 70 156 | 25 25 s 3H | 24 24 ddd 1H J 50 72 141 | 23 22 ddd 1H J 51 72 141 | 21 21 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)(C)OC(=O)N(CC=O)c1ccccc1 | ir: 19 23 3 6 5 5 3 9 6 19 10 11 5 7 6 3 10 13 20 16 12 4 2 3 3 3 2 3 2 4 6 18 17 21 9 9 4 3 8 6 27 25 12 8 5 4 2 3 1 2 2 2 2 2 4 1 2 2 1 9 5 3 6 6 3 3 10 10 4 6 5 3 2 1 1 3 8 6 4 6 3 2 10 20 18 3 1 1 1 1 1 1 1 2 2 3 2 2 4 2 1 4 5 5 6 7 13 19 31 10 7 4 4 7 11 10 3 8 9 10 3 7 5 3 2 4 13 21 27 29 18 18 4 3 4 20 5 2 2 3 2 3 8 12 33 13 4 6 9 20 60 23 30 13 4 4 1 2 2 10 17 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 2 2 2 4 5 6 2 2 2 1 2 3 3 7 4 12 11 46 3 18 100 33 20 8 9 3 3 2 1 1 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 99 98 t 1H J 44 | 74 74 m 2H | 73 73 m 2H | 71 71 m 1H | 47 47 d 2H J 44 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C2(O)CC3CCC(C3)C2CN(C)C)c1 | ir: 3 2 1 1 1 2 1 1 1 1 1 2 1 0 0 0 0 1 1 0 0 0 0 0 0 2 1 0 0 0 1 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 3 7 3 0 1 1 0 0 0 0 0 1 1 0 1 0 1 2 1 1 1 4 3 3 1 4 2 2 2 2 1 1 4 5 4 5 7 1 2 1 1 9 2 4 5 1 2 6 2 2 1 0 1 1 0 1 1 2 1 1 1 2 3 1 3 2 2 5 1 2 2 1 2 1 2 1 1 1 1 1 0 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 0 0 0 0 0 0 0 1 1 0 1 4 1 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 4 5 0 6 18 8 1 1 1 1 0 2 100 11 1 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 dd 1H J 74 81 | 72 71 ddd 1H J 13 21 81 | 70 69 t 1H J 21 | 69 68 ddd 1H J 13 20 73 | 38 38 s 2H | 31 31 s 1H | 27 26 dd 1H J 49 114 | 25 25 dd 1H J 49 114 | 23 23 s 5H | 23 22 m 4H | 21 20 dt 1H J 49 73 | 20 19 m 1H | 19 18 dt 1H J 45 130 | 17 16 m 3H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccc(F)c(OCCCF)c1 | ir: 1 1 3 1 3 1 2 4 3 3 2 2 1 1 1 1 1 1 1 1 1 2 1 2 14 8 4 3 1 2 2 2 1 1 1 1 1 1 3 3 2 4 2 1 1 1 1 0 1 2 1 0 4 36 87 11 2 4 1 4 2 1 3 3 5 4 7 13 12 17 18 8 6 8 4 6 2 2 2 1 1 1 1 1 2 3 2 2 4 6 3 1 1 1 1 1 1 4 16 1 2 1 1 2 1 1 1 1 2 3 2 3 6 4 5 4 2 3 5 3 2 2 1 2 2 2 4 3 1 5 2 4 1 1 1 1 1 1 1 3 4 6 8 1 1 1 2 5 39 7 2 0 6 4 1 3 1 1 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 6 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 1 2 3 2 1 1 2 7 8 10 11 48 100 29 19 3 2 1 1 1 1 1 1 1 1 1 2 2 23 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; 1HNMR: 74 73 ddd 1H J 21 36 82 | 71 71 dd 1H J 82 101 | 71 70 dd 1H J 21 31 | 47 46 t 1H J 49 | 46 45 t 1H J 50 | 41 41 td 2H J 35 68 | 31 31 s 1H | 21 20 dtt 2H J 49 68 254 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(Nc2sc(-c3ccc(N4CCOCC4)nc3)cc2C(N)=O)ccc1C(O)C(F)(F)F | ir: 5 4 5 4 4 4 5 2 4 3 3 3 8 5 13 18 13 5 23 12 3 5 7 11 21 7 9 10 11 10 6 4 7 9 7 18 6 12 13 13 5 19 8 9 4 10 19 26 21 22 17 9 7 2 29 9 12 6 9 7 6 12 6 6 7 4 2 6 9 11 5 9 8 9 3 3 8 7 4 1 4 4 18 22 11 21 35 35 37 17 8 9 15 8 4 2 3 5 4 7 4 7 11 7 13 2 3 3 17 5 2 3 3 5 2 3 4 15 4 4 4 3 3 9 5 5 2 5 3 3 2 2 3 3 2 5 7 10 4 15 29 23 23 9 6 2 4 4 3 20 63 4 39 11 14 4 3 7 25 33 100 21 3 4 1 1 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 2 2 2 2 1 2 1 2 1 2 3 4 2 4 7 5 4 3 3 6 6 9 6 13 27 22 15 7 6 9 10 39 16 20 14 7 6 5 4 4 2 19 17 4 7 6 10 6 11 59 42 10 13 11 37 18 4 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 97 s 1H | 85 85 d 1H J 20 | 79 78 dd 1H J 20 70 | 76 75 s 1H | 74 73 d 1H J 72 | 70 70 s 2H | 69 68 d 1H J 71 | 66 66 d 1H J 69 | 56 54 m 1H | 53 52 dq 1H J 36 81 | 38 38 dd 4H J 47 57 | 37 36 dd 4H J 47 55 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(Cl)ccc1OCC(F)(F)F | ir: 2 4 5 5 4 3 5 3 3 6 6 8 9 7 14 11 15 20 24 49 98 100 74 22 9 13 10 4 5 2 2 4 2 3 11 9 5 1 3 4 3 2 8 6 2 2 1 2 2 2 2 4 5 13 19 16 9 2 2 2 2 1 2 2 3 4 23 32 46 11 2 1 3 5 6 9 20 40 21 11 19 3 7 6 5 14 13 3 5 7 17 12 19 4 3 2 2 2 2 3 8 15 11 6 10 14 3 4 0 12 2 2 1 1 2 1 2 4 23 6 5 7 2 2 20 7 5 7 5 2 3 2 2 3 4 13 32 2 3 2 3 2 3 2 1 6 57 15 5 1 9 36 5 9 12 2 1 2 1 1 2 3 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 5 2 2 1 2 3 3 2 1 7 4 22 27 19 19 4 4 2 0 1 4 10 44 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: 79 79 d 1H J 24 | 75 75 dd 1H J 24 90 | 70 70 d 1H J 90 | 48 47 d 1H J 130 | 47 47 d 1H J 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCO[C@H](C)C(=O)OCC(C)C | ir: 37 30 42 22 25 13 6 13 7 12 16 11 17 10 2 11 9 9 8 6 6 4 3 6 6 3 4 3 6 6 18 11 7 3 4 4 3 1 1 4 4 3 6 5 6 7 7 22 11 4 3 5 6 5 7 7 4 3 3 6 15 40 15 17 16 20 35 30 37 44 60 54 38 60 28 14 17 17 13 25 44 54 36 16 6 5 5 7 3 2 4 3 1 2 7 10 35 5 6 5 4 3 4 3 1 3 7 11 28 59 52 18 10 11 9 9 4 16 17 10 19 10 15 38 8 12 16 26 18 16 9 5 3 3 3 2 2 3 3 3 3 3 16 50 84 78 34 2 2 4 3 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 1 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 3 2 2 3 4 6 9 5 3 2 4 8 7 10 8 19 17 2 13 44 100 22 8 4 3 1 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 46 46 d 1H J 31 | 45 45 d 1H J 31 | 44 43 q 1H J 63 | 40 39 m 2H | 33 33 s 2H | 20 19 dtd 1H J 19 74 129 | 14 14 d 3H J 63 | 9 9 dd 6H J 9 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C=C/c1cc(Br)ccc1N(C)CC(C)C | ir: 5 7 14 7 11 4 6 6 8 17 9 3 4 3 3 3 2 3 19 4 2 2 8 1 1 2 3 2 4 2 2 4 2 2 2 1 2 3 3 1 2 4 2 1 2 5 3 1 2 3 3 1 5 6 9 5 4 5 4 2 6 3 4 5 13 4 13 9 4 9 15 3 11 7 15 15 4 8 3 5 7 14 74 26 17 8 5 2 5 5 2 33 3 4 3 2 3 4 7 3 4 2 2 3 2 3 5 3 5 5 8 33 15 8 15 10 11 8 8 13 8 5 6 5 5 15 3 11 13 14 11 8 5 5 1 6 4 2 1 7 24 100 7 2 8 7 17 6 3 5 50 4 14 9 2 3 2 2 2 3 2 5 2 2 2 2 6 2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 1 2 2 3 3 3 4 3 2 2 3 3 3 4 5 5 5 10 19 43 49 61 51 35 13 5 0 3 5 2 1 2 3 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 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 78 77 d 1H J 165 | 75 74 d 1H J 25 | 74 73 dd 1H J 26 82 | 68 68 d 1H J 81 | 63 63 d 1H J 165 | 42 41 q 2H J 61 | 32 32 d 2H J 51 | 30 29 s 2H | 21 20 dtt 1H J 50 68 135 | 13 12 t 3H J 61 | 9 9 d 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O | ir: 2 2 1 2 1 2 2 2 2 3 2 3 1 2 3 1 2 2 4 6 9 20 4 8 3 3 3 4 4 5 2 3 3 4 3 3 3 3 17 5 11 10 1 2 3 3 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 4 4 7 20 2 3 1 1 2 1 2 2 2 2 1 1 1 1 1 1 2 2 2 4 3 2 1 1 1 1 1 1 1 1 1 7 2 2 1 3 3 6 2 2 1 3 2 3 4 1 1 2 3 8 3 3 2 2 1 3 1 1 1 2 2 2 9 45 5 1 16 42 1 3 2 3 3 1 6 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 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 2 2 2 1 1 1 2 1 3 3 2 7 12 3 2 1 2 2 1 1 3 30 100 6 0 1 2 1 1 1 1 1 1 2 2 2 5 17 8 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 2H | 73 72 m 1H | 72 71 ddt 2H J 9 16 70 | 66 66 d 1H J 82 | 48 47 t 1H J 90 | 44 43 dt 1H J 75 83 | 36 35 dt 1H J 67 125 | 34 33 dt 1H J 68 123 | 31 30 ddt 1H J 10 75 140 | 29 28 m 2H | 27 26 dd 1H J 90 167 | 17 15 m 2H | 9 8 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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