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CC(C)C(=O)Nc1c[nH]c2ncc(Br)nc12 | ir: 1 1 1 1 2 6 9 1 1 2 3 3 26 19 8 4 1 2 14 7 3 2 2 3 2 0 0 2 2 48 35 8 6 18 7 5 1 1 1 1 3 3 2 2 1 0 1 2 2 2 100 49 2 4 2 1 1 2 10 2 2 3 5 1 1 2 2 0 3 19 14 2 1 1 2 3 5 3 1 1 1 10 11 1 1 1 1 1 23 66 1 1 2 2 37 34 4 3 1 1 1 1 1 29 22 12 4 4 2 1 1 1 1 1 2 3 7 66 23 8 6 5 2 1 1 1 1 3 3 7 3 2 2 1 1 2 2 19 58 8 1 2 2 2 4 27 5 1 1 1 1 11 4 3 21 25 4 3 46 12 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 2 2 2 4 2 4 4 5 11 3 1 3 2 3 8 32 13 6 1 1 1 1 1 1 1 2 2 2 1 2 1 3 2 6 33 67 46 76 24 8 5 4 3 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 92 s 1H | 87 87 s 1H | 83 83 d 1H J 81 | 26 25 p 1H J 65 | 12 11 d 7H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCNCCCSc1ccncc1 | ir: 1 2 3 1 1 1 3 2 4 9 16 14 3 2 1 1 2 1 1 1 1 1 1 0 0 1 1 0 1 3 4 10 7 8 6 4 8 3 4 11 10 6 12 21 23 13 30 12 9 7 2 2 3 6 3 5 6 8 4 2 2 4 18 7 5 4 3 2 4 13 6 39 23 13 7 4 16 4 1 1 3 5 4 1 46 5 1 1 1 2 1 1 2 2 1 3 2 3 1 2 5 4 2 6 62 38 35 16 23 28 19 31 43 15 8 13 7 15 18 42 12 4 2 5 4 4 4 2 7 5 6 7 14 17 10 3 7 7 2 3 2 1 1 2 6 10 24 9 8 2 3 2 2 1 1 1 3 14 22 3 5 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 3 7 4 6 3 4 2 1 4 3 4 8 27 8 14 11 19 22 6 3 3 2 2 2 1 2 1 1 2 2 3 6 9 20 48 100 17 11 4 2 2 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 m 2H | 71 71 m 2H | 29 29 t 2H J 60 | 28 27 m 4H | 25 24 p 1H J 46 | 18 17 tt 2H J 50 61 | 16 15 tt 2H J 54 73 | 13 12 m 19H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1cc(CNc2c(N)nn(CC)c(=O)c2Br)ccc1OC | ir: 6 9 4 6 7 4 7 7 1 12 18 9 6 9 5 9 11 15 8 13 21 16 14 19 1 15 13 8 5 3 15 15 19 3 8 28 14 15 9 9 9 6 6 6 2 1 4 5 16 4 4 1 13 42 35 14 7 8 3 4 7 5 6 13 2 3 7 7 6 4 7 8 6 5 5 1 2 3 5 1 1 1 1 1 3 5 7 11 4 6 3 1 1 1 2 1 2 1 0 1 5 1 2 1 3 1 3 3 2 7 3 5 5 8 6 15 11 43 26 36 2 4 4 1 3 3 2 4 6 3 3 5 3 6 12 40 32 19 9 0 2 3 13 9 5 23 14 8 20 59 87 100 65 31 5 5 5 1 1 3 3 1 1 1 1 0 1 0 1 0 1 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 1 4 3 1 1 2 2 6 2 2 1 2 2 2 2 13 12 5 8 25 21 5 3 1 2 1 1 1 1 2 1 2 1 1 2 3 1 11 44 6 7 15 19 16 70 47 34 10 16 37 70 21 4 1 0 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 s 2H | 69 68 m 3H | 57 57 t 1H J 57 | 46 45 dt 2H J 9 56 | 41 40 m 4H | 39 38 s 2H | 18 17 p 2H J 66 | 15 14 m 5H | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)c1ccc2ccccc2c1 | ir: 2 3 5 2 4 3 5 3 1 5 12 9 3 5 5 6 2 12 2 2 3 12 6 5 13 4 5 2 1 5 34 15 3 4 5 1 3 5 14 61 9 25 63 33 12 29 7 2 3 4 3 1 2 5 16 1 2 4 3 1 2 7 3 0 2 7 2 1 9 18 6 6 15 13 4 4 4 4 3 3 3 4 1 3 7 3 1 1 4 3 1 2 3 4 2 1 3 7 3 2 5 4 8 18 5 9 1 2 5 7 7 13 11 5 2 3 4 13 1 3 5 2 1 3 30 4 1 3 4 2 2 3 3 3 9 17 38 6 35 5 7 33 6 23 33 100 12 5 45 23 4 5 4 3 3 5 3 2 6 5 3 9 4 4 2 1 2 4 3 0 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 5 1 2 3 3 1 4 3 3 3 3 8 6 5 6 12 33 95 21 18 6 4 3 7 2 1 3 4 2 1 3 3 2 1 4 3 2 1 3 3 4 19 23 8 6 2 3 3 1 2 3 3 1 2 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 87 87 d 1H J 92 | 84 83 t 1H J 20 | 80 79 m 4H | 78 77 dd 1H J 21 58 | 77 76 ddd 1H J 14 67 80 | 76 75 dddd 4H J 16 57 78 99 | 75 74 m 5H | 65 65 d 1H J 90 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(CCO)c(O)c(C#N)c3ccnn23)cc1 | ir: 10 6 5 5 9 10 11 7 9 13 25 4 4 5 5 5 3 4 4 6 4 3 2 3 3 2 3 4 3 4 3 4 5 4 3 3 4 7 4 5 7 23 5 3 4 5 3 3 7 5 3 4 5 6 14 18 14 7 8 8 10 10 14 8 4 4 3 3 3 4 4 3 5 4 4 3 3 2 4 3 4 9 3 5 4 7 11 6 9 12 75 20 53 17 6 5 4 6 6 10 3 3 5 4 3 3 3 3 3 10 22 4 4 4 5 9 4 4 4 9 5 7 22 10 23 5 6 8 3 4 8 5 13 3 3 3 5 17 3 3 4 2 2 2 2 3 3 4 4 7 5 16 84 6 7 5 4 3 3 2 3 15 4 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 1 3 4 0 36 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 3 4 3 4 4 4 3 3 3 4 4 4 4 5 4 4 9 15 14 12 12 26 26 13 12 10 7 2 39 100 12 7 4 2 4 4 3 2 3 3 2 3 4 3 2 3 3 3 3 2 3 3 3 3 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 95 94 s 1H | 81 81 d 1H J 31 | 74 73 m 2H | 73 73 d 1H J 31 | 69 69 m 2H | 41 40 q 2H J 67 | 39 38 dt 2H J 56 65 | 30 30 t 2H J 57 | 26 26 t 1H J 64 | 15 14 m 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | ir: 1 3 4 7 4 9 2 3 1 4 0 2 5 13 11 15 8 6 9 13 16 25 45 16 9 5 10 21 8 3 13 14 6 22 17 3 4 6 20 13 13 5 57 3 5 11 4 2 1 2 2 2 2 1 0 0 1 1 4 1 1 1 0 1 0 1 1 7 3 9 2 6 11 2 6 7 6 14 9 4 4 16 8 5 8 1 2 2 3 2 2 1 1 1 2 3 3 1 0 0 1 2 1 0 1 1 1 1 4 3 8 3 7 2 2 3 3 3 5 7 4 10 14 9 2 2 2 2 2 2 1 1 1 1 1 4 10 11 1 7 21 8 100 15 6 10 10 9 9 65 5 2 2 1 1 1 1 1 0 1 3 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 4 6 3 3 4 10 7 5 48 16 5 1 1 1 2 1 1 4 2 3 1 1 1 0 0 1 2 1 4 2 6 4 39 70 5 4 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 d 1H J 90 | 78 77 m 2H | 77 76 ddd 2H J 7 15 77 | 76 75 td 2H J 12 78 | 74 74 td 2H J 14 78 | 44 44 d 2H J 47 | 44 43 m 2H | 43 42 m 2H | 14 13 t 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(c1ccccc1Cl)C1CCCCC1O | ir: 16 15 4 10 19 4 2 5 5 2 4 7 4 4 3 5 6 5 4 16 10 18 20 11 11 11 25 54 16 67 6 11 7 4 5 5 3 2 6 9 6 0 7 100 4 6 5 1 9 9 4 2 3 3 7 12 5 5 3 2 3 3 8 3 2 3 7 7 15 18 7 13 4 4 3 11 11 2 6 4 3 11 6 6 4 7 5 9 10 13 9 15 13 20 18 27 62 44 36 19 11 7 9 5 11 15 7 4 3 5 4 3 16 8 6 6 18 7 7 7 8 12 4 5 9 10 6 6 9 4 4 4 3 4 3 8 33 23 5 3 3 6 8 5 2 3 3 0 40 3 3 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 3 3 4 6 5 4 3 3 3 5 4 4 9 19 9 15 50 59 12 75 37 38 13 9 3 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 74 74 dd 1H J 16 76 | 73 72 m 3H | 39 38 dq 1H J 52 64 | 37 37 dddd 1H J 10 20 33 111 | 32 31 d 1H J 48 | 23 23 d 6H J 15 | 22 21 m 1H | 18 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1 | ir: 1 1 1 1 1 1 1 1 2 2 1 2 5 6 10 5 3 15 15 32 39 18 12 5 5 2 1 2 1 1 1 1 2 1 1 1 3 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 2 8 8 15 2 0 1 1 1 1 2 1 1 3 3 5 8 6 4 6 4 4 5 8 9 6 12 20 1 17 9 11 10 5 3 3 3 1 1 1 1 1 2 2 4 3 1 4 2 1 2 2 1 1 1 1 1 3 5 3 1 3 9 3 3 2 3 2 2 3 3 2 2 3 2 1 3 2 2 1 1 1 1 0 0 1 1 1 4 16 4 8 23 6 2 2 2 5 6 1 5 1 1 1 1 0 0 1 0 1 0 0 0 0 0 1 0 0 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 1 1 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 1 1 1 0 0 1 1 1 1 1 2 2 2 2 1 1 1 1 3 4 10 13 4 30 11 4 1 1 1 4 1 4 100 35 34 9 1 0 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 72 71 dt 1H J 9 21 | 71 70 ddt 1H J 9 20 80 | 70 69 d 1H J 85 | 69 68 dt 1H J 9 20 | 68 67 m 2H | 42 41 dt 5H J 64 245 | 32 32 dd 1H J 8 146 | 31 30 d 1H J 146 | 26 25 t 2H J 9 | 23 22 m 4H | 21 19 m 1H | 10 9 t 3H J 77 | 9 8 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2c(C(=O)N(C)C)c(O)c(O)c2S(=O)(=O)NC(=O)OC(C)(C)C)cc1 | ir: 12 22 13 19 35 11 5 6 14 31 9 18 8 8 17 9 6 4 6 9 15 41 30 46 32 38 24 19 24 29 16 10 10 10 6 8 15 4 2 3 13 15 20 6 6 6 12 6 12 6 4 2 3 3 4 9 26 66 14 6 10 6 15 31 9 6 9 6 25 40 6 4 3 1 6 8 9 20 11 4 5 2 5 3 10 100 20 12 1 5 7 12 8 3 18 37 64 8 30 55 53 9 6 2 2 2 2 2 1 1 1 2 1 1 3 7 12 5 4 4 3 2 5 2 3 4 2 3 3 3 7 7 6 15 21 50 26 6 15 9 2 1 1 1 1 2 36 4 7 30 6 7 16 4 31 2 1 2 1 0 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 4 10 23 4 17 38 19 8 4 7 22 66 45 29 53 3 3 3 1 0 1 1 0 0 1 2 1 2 5 24 15 9 6 4 5 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 99 98 s 1H | 78 77 m 3H | 70 70 m 3H | 66 66 s 1H | 38 38 s 3H | 30 30 s 6H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCc1ccc(OC(C)C)cn1 | ir: 4 8 4 10 18 10 12 9 12 27 18 16 22 6 3 4 6 7 13 17 3 4 5 8 24 16 2 41 4 1 3 3 4 51 13 6 2 5 5 4 7 5 3 7 1 1 1 3 2 9 4 4 22 44 100 11 27 14 8 5 11 3 4 3 3 5 11 13 3 15 22 4 3 3 8 8 6 15 11 4 16 8 5 4 3 2 6 23 7 2 18 18 5 5 12 3 1 0 2 3 1 8 7 3 8 3 9 9 35 5 1 2 5 2 1 1 1 13 21 10 6 8 75 40 58 16 10 25 12 19 20 5 5 4 2 6 8 66 12 5 7 1 3 9 50 5 2 2 12 48 5 4 9 4 1 1 1 1 2 3 44 4 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 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 1 0 0 0 0 0 0 0 1 1 0 1 0 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 1 1 1 3 5 9 2 5 4 3 10 3 2 5 7 4 7 17 27 70 19 29 56 66 12 9 3 3 2 1 1 1 1 1 0 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 18 | 73 73 dt 1H J 9 81 | 72 71 dd 1H J 19 82 | 53 53 d 2H J 9 | 48 47 hept 1H J 57 | 21 21 s 2H | 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. |
COC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(C)=O | ir: 19 6 4 2 2 1 1 1 2 2 2 6 10 5 2 4 2 1 5 1 2 4 2 2 2 1 2 3 5 3 2 10 26 22 5 1 13 2 1 1 1 1 1 2 2 2 1 0 1 1 2 1 0 1 1 1 1 0 1 5 4 3 5 16 11 6 5 1 4 14 18 23 8 4 3 4 1 2 3 4 10 33 87 8 3 1 1 2 1 3 23 1 1 1 1 1 2 2 3 2 1 2 1 1 1 1 2 3 7 4 5 7 2 2 1 4 3 4 3 6 26 13 5 22 6 5 2 4 7 2 3 3 2 1 0 1 1 1 1 2 4 3 6 11 9 59 100 59 22 3 3 1 1 0 0 7 5 0 0 0 5 24 2 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 2 3 1 4 3 3 3 1 1 2 3 12 6 2 8 7 6 32 12 4 2 2 1 0 11 40 19 4 2 1 0 1 0 0 1 2 2 4 9 23 18 9 15 7 13 3 1 1 1 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 s 1H | 71 71 d 1H J 88 | 65 64 s 2H | 46 45 dt 1H J 70 90 | 37 37 s 3H | 33 32 dd 1H J 69 168 | 30 30 dd 1H J 70 167 | 22 22 s 6H | 19 19 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCC(C)C | ir: 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 3 6 7 15 11 6 2 1 1 0 1 2 0 0 0 0 0 0 0 2 1 3 1 1 4 2 2 1 1 1 1 1 2 1 0 3 2 1 0 2 3 5 2 1 12 2 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 3 1 3 5 6 15 45 32 33 19 11 15 4 5 3 3 3 5 4 10 21 60 58 13 2 4 2 2 7 4 1 3 4 2 0 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 0 0 0 0 0 0 0 0 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 9 3 5 20 28 15 7 6 5 11 5 14 8 54 100 41 6 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 16 15 dp 1H J 66 132 | 13 12 m 16H | 9 8 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCON=C(C)c1cccc(OCc2ccccc2C(=COC)C(=O)OC)c1 | ir: 16 8 5 3 3 3 13 8 3 3 5 2 3 3 2 1 1 1 3 2 4 2 2 2 4 3 1 2 1 2 4 9 11 5 1 3 2 4 2 2 3 18 27 16 2 2 3 17 16 1 1 2 1 1 1 6 2 1 1 1 2 9 14 1 3 2 16 11 9 5 5 9 9 2 4 12 4 0 4 2 2 1 2 1 1 1 1 1 1 4 5 4 3 6 3 5 6 3 2 2 19 4 1 2 2 2 1 1 1 1 4 2 1 3 5 2 3 5 2 3 4 2 3 2 4 4 10 3 3 6 5 10 0 2 2 2 1 6 7 7 4 9 38 15 9 10 10 4 6 2 1 1 2 8 2 1 5 4 1 1 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 1 1 1 1 2 1 1 1 4 2 3 12 4 23 100 20 1 3 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 73 m 5H | 73 72 ddd 1H J 15 70 79 | 72 72 q 1H J 9 | 70 70 t 1H J 19 | 70 69 ddd 1H J 11 18 79 | 53 53 d 2H J 8 | 42 41 q 2H J 65 | 38 38 s 2H | 37 37 d 3H J 9 | 25 24 s 2H | 13 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)Nc1nc(Cl)cc(Cl)n1 | ir: 2 2 5 8 2 3 2 1 1 2 2 2 3 6 6 8 9 9 12 8 7 2 4 2 3 2 2 1 3 2 1 3 3 14 10 43 41 32 5 2 2 2 2 1 1 1 1 0 1 4 8 1 1 1 1 1 1 1 1 1 2 1 4 4 32 8 5 9 2 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 3 4 1 1 2 2 1 1 1 1 1 5 4 1 0 1 2 11 6 2 1 1 1 1 1 1 1 2 3 2 2 1 1 2 1 2 2 3 4 3 2 2 3 2 0 1 1 1 1 5 21 87 12 3 76 100 9 3 3 2 3 7 94 59 4 1 4 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 1 1 1 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 0 0 1 1 1 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 0 1 2 2 2 4 5 12 14 3 1 1 1 2 1 2 1 1 1 1 1 2 2 1 0 1 2 1 0 3 4 0 37 47 30 35 10 1 1 2 1 0 0 1 1 1 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 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 67 67 s 1H | 57 57 s 1H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(Br)c[nH]c3n2)c(OC)c1 | ir: 4 4 11 4 3 4 2 5 16 6 28 3 6 5 4 2 3 10 3 4 11 4 3 2 2 5 4 5 4 33 5 12 6 7 4 7 4 22 3 18 19 1 6 6 3 3 7 6 3 3 2 5 3 11 85 4 3 19 3 0 3 20 3 6 9 27 25 22 9 5 3 2 2 4 1 1 17 3 2 1 2 2 5 14 28 6 18 4 16 27 33 35 17 21 5 7 7 3 2 7 10 3 3 2 7 22 2 2 4 3 4 30 3 2 4 3 4 2 2 44 6 3 2 4 16 5 3 6 3 3 2 2 3 1 1 2 3 2 2 3 30 4 3 4 2 3 6 2 3 2 6 77 23 3 13 4 4 1 2 18 3 1 15 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 3 4 5 7 14 96 46 28 15 3 2 2 2 1 2 2 4 2 2 1 1 1 2 2 1 2 2 35 3 4 2 3 100 3 4 3 2 1 2 2 3 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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; 1HNMR: 82 81 m 2H | 80 80 d 1H J 90 | 76 76 d 1H J 62 | 72 71 dt 1H J 9 86 | 66 65 dd 1H J 24 86 | 65 64 d 1H J 22 | 53 52 d 2H J 9 | 38 38 d 7H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Cc1ccc(F)cc1F | ir: 2 4 7 4 5 11 9 6 0 1 0 4 17 8 17 7 5 5 2 1 1 9 7 0 1 1 0 0 0 0 1 1 1 2 1 0 0 0 0 0 0 0 5 17 6 6 2 2 1 3 1 1 3 6 21 68 32 10 11 10 6 6 2 0 2 4 15 70 38 17 7 2 2 3 2 4 7 3 1 3 2 1 0 1 0 7 5 1 1 3 6 9 28 21 13 10 17 15 3 2 2 1 1 1 1 1 0 1 1 1 0 1 6 5 15 3 2 1 4 3 1 11 8 20 11 12 23 20 18 3 1 3 4 3 1 3 2 1 4 16 36 33 28 39 16 14 6 5 37 39 7 12 10 11 2 1 0 1 1 1 8 9 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 1 0 3 4 6 3 4 3 7 8 4 4 2 3 3 4 11 25 36 15 100 88 56 9 3 3 5 1 1 3 2 2 2 2 1 1 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 1H | 70 69 m 2H | 39 38 dd 2H J 8 32 | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(Cc1cccnc1)C(=O)CN(c1cccc(N(C)C)c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 | ir: 3 2 4 6 7 12 7 4 3 3 2 2 16 4 4 2 2 12 33 11 12 3 4 2 2 8 4 1 3 3 7 25 8 7 5 1 2 3 3 2 8 3 5 9 5 2 4 1 13 4 5 6 4 6 4 17 10 6 5 2 3 4 20 18 9 13 3 2 5 14 23 9 9 4 4 7 9 5 4 4 3 4 5 33 21 8 8 12 46 25 14 27 18 3 3 2 3 3 2 2 6 7 4 1 2 1 1 1 2 4 4 3 23 5 3 2 2 2 4 10 12 5 25 11 8 3 3 2 4 2 2 2 7 5 1 4 6 2 3 14 6 19 9 2 3 2 2 44 12 4 4 1 22 13 6 4 4 44 7 26 3 1 3 3 11 3 2 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 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 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 2 1 1 2 2 2 2 2 2 1 2 3 4 9 12 13 8 100 28 13 14 3 3 5 2 1 1 3 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 88 dq 1H J 10 21 | 85 85 ddd 1H J 15 22 44 | 81 80 dtt 1H J 9 19 79 | 77 76 m 3H | 74 74 m 2H | 73 72 ddd 1H J 13 22 77 | 72 71 t 1H J 75 | 67 66 t 1H J 21 | 66 65 ddd 1H J 13 22 75 | 46 46 d 2H J 9 | 43 43 s 2H | 30 29 s 3H | 29 29 s 5H | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)[C@@H](CO)CC[C@@]1(C)CO | ir: 2 2 3 2 0 2 2 1 2 1 2 1 0 2 3 1 1 1 1 1 1 1 2 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 3 1 1 2 3 2 1 3 1 3 2 2 2 3 2 3 2 4 1 3 2 4 2 7 6 21 9 43 25 10 13 4 6 6 3 2 2 1 4 2 1 1 1 1 2 1 1 1 1 0 1 2 2 0 1 1 1 1 2 3 1 2 1 2 1 1 1 1 1 1 2 4 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 2 3 2 4 4 7 9 8 6 10 7 11 6 3 5 14 8 8 4 8 7 8 7 4 5 9 38 100 71 13 7 8 4 5 5 5 5 4 3 2 3 4 4 5 4 3 5 3 5 6 5 1 2 2 2 3 1 1 2 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 37 36 td 2H J 52 107 | 35 34 m 2H | 21 21 t 1H J 55 | 18 17 m 3H | 15 14 m 2H | 10 9 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOC(=NNC(=O)OC)OCCC | ir: 5 5 8 7 11 10 7 9 8 4 3 3 1 1 2 1 3 1 2 2 1 1 2 3 4 6 3 2 3 3 8 6 2 5 10 10 2 1 1 1 1 1 1 2 1 1 1 1 2 7 3 1 0 2 2 2 2 1 2 2 4 3 2 5 4 2 2 4 3 12 4 3 2 1 4 2 1 1 1 0 1 0 0 1 1 0 1 1 0 0 1 1 2 1 3 7 11 2 0 1 1 1 0 1 1 1 0 3 4 1 3 5 6 4 5 9 5 11 13 43 8 5 2 6 1 2 2 16 2 1 3 7 1 1 0 1 1 1 0 2 2 3 20 39 3 3 2 1 2 16 2 1 2 4 100 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 3 1 1 1 1 2 2 2 4 6 4 1 1 1 1 0 0 0 1 1 1 1 1 0 0 0 1 0 1 1 5 8 2 2 2 3 2 80 4 3 2 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 42 41 t 4H J 51 | 38 38 s 2H | 18 17 qt 5H J 52 80 | 10 9 t 6H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC[C@H](O)CC(=O)OCC | ir: 3 4 3 2 2 5 6 8 5 2 7 2 2 1 2 0 0 1 1 0 1 1 1 1 0 1 2 4 2 2 1 1 0 0 1 1 1 1 1 0 1 3 1 1 1 2 1 0 1 1 1 0 0 2 2 0 4 3 1 1 1 1 1 1 1 1 1 1 1 1 3 2 3 5 12 7 3 1 2 2 3 1 2 4 5 9 14 3 18 20 2 4 6 3 2 2 2 2 2 2 1 4 1 2 2 2 2 5 12 6 8 3 2 3 2 2 1 2 2 5 8 9 2 5 3 3 2 2 5 11 3 6 2 2 1 1 1 1 0 1 1 2 1 8 14 19 7 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 0 0 0 1 0 1 1 1 3 2 2 2 3 2 3 6 1 1 3 2 2 10 23 10 7 3 3 3 1 3 2 2 9 100 11 2 2 1 1 2 1 2 2 2 2 1 2 1 1 1 1 1 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; 1HNMR: 42 41 q 2H J 66 | 40 39 ttd 1H J 58 68 77 | 39 38 d 1H J 60 | 26 25 dd 1H J 77 168 | 24 23 dd 1H J 76 168 | 18 17 m 1H | 15 14 m 2H | 14 13 m 3H | 13 12 t 3H J 66 | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc(Br)cc1CCC#N | ir: 10 7 4 7 14 16 6 7 12 19 30 12 17 9 6 8 10 6 5 12 14 9 5 9 11 7 6 9 9 6 11 12 8 5 5 9 8 5 6 9 8 5 6 11 19 37 16 10 8 6 7 10 9 7 38 43 24 8 30 39 9 6 12 12 7 5 12 19 14 7 8 12 10 16 27 50 22 6 9 9 5 5 9 10 8 6 10 14 76 35 11 10 9 9 19 16 9 7 10 9 5 7 10 9 7 13 35 85 53 31 39 17 25 19 17 10 13 12 29 35 25 30 16 10 7 10 20 13 6 10 10 15 8 11 9 7 6 8 8 6 5 8 8 7 12 10 8 5 6 8 8 5 11 100 91 13 9 8 7 6 7 8 7 6 6 7 7 6 7 7 7 7 7 6 8 9 6 0 17 41 12 17 5 2 9 11 6 4 8 9 5 4 8 9 5 5 8 8 5 5 8 8 5 5 8 8 5 6 8 8 5 6 9 7 5 6 9 7 4 6 9 7 5 7 9 7 4 7 9 7 5 7 9 6 5 7 9 6 5 7 8 6 5 7 9 6 5 7 8 6 5 8 8 6 5 8 8 6 6 8 8 6 6 9 8 7 6 9 8 8 17 24 21 32 18 13 10 9 10 13 13 17 34 72 55 66 62 25 22 93 89 15 8 7 8 9 7 5 7 9 6 5 7 8 7 6 8 9 12 6 8 8 6 6 8 8 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 9 7 5 7 8 6 5 7 8 6 5 7 8 6 5 7 8 6 5 7 8 6 5 7 8 6 6 7 7 6 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5 6 8 7 5; 1HNMR: 67 66 d 1H J 9 | 30 29 td 2H J 8 50 | 28 27 t 2H J 51 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cn(-c2ccc(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O | ir: 0 4 9 12 3 10 8 3 1 4 7 5 5 4 5 3 2 5 6 3 2 3 6 3 4 13 10 9 6 10 6 8 27 6 12 3 2 4 3 6 16 7 18 6 2 5 3 0 5 5 3 4 4 6 18 24 38 9 11 0 3 5 12 13 10 10 11 21 14 20 4 10 12 9 7 20 14 5 4 3 3 4 1 7 8 19 3 4 6 4 0 4 12 6 9 2 6 8 14 12 6 3 1 2 5 3 0 2 7 3 1 3 7 4 0 3 7 3 0 7 6 5 14 5 4 3 0 3 5 5 10 23 5 27 3 19 4 2 3 23 13 4 2 6 11 12 2 6 4 3 15 10 7 11 10 6 3 1 2 7 24 0 2 5 26 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 1 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 4 3 0 1 4 5 1 3 4 2 2 2 7 5 3 19 22 19 100 64 25 19 23 9 6 2 2 3 3 2 1 3 3 1 1 2 3 2 1 2 2 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 79 78 d 1H J 33 | 78 77 s 1H | 76 75 m 5H | 75 75 dd 1H J 48 69 | 75 74 h 1H J 39 | 70 70 dd 1H J 22 68 | 67 67 dd 1H J 22 121 | 39 38 m 7H | 34 34 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C=O)cc2c1OCC(=O)N2 | ir: 2 2 3 2 1 3 5 3 2 4 6 7 4 3 3 3 3 9 9 4 4 3 3 4 4 7 11 7 6 15 96 100 1 7 4 2 2 3 3 3 4 4 2 1 2 2 2 2 2 3 9 3 4 4 3 3 4 5 4 9 14 5 3 3 4 5 9 2 3 5 6 3 4 4 2 1 2 3 2 2 2 3 1 2 3 3 2 1 3 3 2 3 4 3 8 15 2 2 1 2 9 4 5 9 17 8 6 3 5 11 6 3 4 3 2 2 3 2 3 6 4 5 2 3 7 4 2 3 3 3 6 43 14 2 1 3 4 2 1 4 3 1 1 3 3 1 1 6 11 2 11 9 56 64 5 0 1 2 2 10 4 0 2 51 47 7 2 0 2 3 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 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 4 3 3 2 1 2 3 3 4 5 4 15 16 6 3 2 1 2 3 3 1 2 3 2 2 3 3 2 1 2 8 17 3 4 6 5 21 71 6 6 6 8 3 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 1 2 2; 1HNMR: 99 99 s 1H | 79 79 d 1H J 23 | 73 72 d 1H J 21 | 47 47 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1ccc2c(c1)SC(c1ccccc1)C(c1ccc3c(c1)NC(=O)CO3)=C2 | ir: 6 1 1 1 1 4 2 5 4 2 2 4 3 4 7 13 4 2 4 4 4 9 10 3 3 4 3 6 6 17 31 22 10 21 29 12 8 7 14 42 30 23 5 5 3 3 2 1 3 2 5 2 5 10 10 15 3 1 1 1 2 1 1 0 2 2 9 26 21 10 1 4 4 11 2 2 2 2 5 8 1 1 1 1 2 1 1 3 22 6 2 3 2 6 3 5 6 6 13 6 9 11 5 1 1 1 1 1 1 1 2 2 6 5 28 4 2 7 6 8 2 8 4 4 3 17 4 3 3 2 2 2 10 7 4 9 3 2 2 5 30 14 5 42 53 43 19 6 4 37 22 5 8 10 16 47 23 4 53 4 1 3 1 17 3 5 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 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 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 2 3 1 1 2 4 3 3 8 6 16 22 48 100 59 16 8 1 3 3 1 2 1 3 1 1 3 4 1 1 3 3 2 3 10 18 11 54 66 50 13 12 9 5 4 4 1 1 2 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 90 90 s 1H | 80 79 d 1H J 22 | 79 78 m 2H | 76 75 d 1H J 80 | 74 73 m 6H | 70 69 d 1H J 18 | 69 69 d 1H J 84 | 64 63 q 1H J 51 | 50 49 dd 1H J 8 17 | 46 46 s 2H | 30 29 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cc1cccc2c1CO[C@H]1CNC[C@@H]21 | ir: 2 1 1 1 3 2 0 4 4 2 1 4 1 1 1 4 6 4 6 17 23 4 1 3 3 11 5 3 3 2 8 10 14 5 5 7 25 25 9 10 13 14 20 18 18 15 33 29 26 17 3 9 7 0 5 8 12 11 17 18 13 6 5 10 14 18 19 19 15 19 5 8 20 5 12 3 4 5 5 3 3 1 3 2 1 1 3 2 2 14 17 10 5 2 2 2 2 5 7 7 3 4 6 8 18 15 68 54 16 18 85 50 69 30 37 15 10 10 9 9 13 7 8 6 13 9 5 4 2 4 3 1 0 1 2 1 1 12 10 5 15 9 1 1 2 1 1 1 1 2 1 1 1 1 1 2 8 16 2 2 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 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 2 3 2 2 1 3 3 3 0 4 4 6 6 9 6 7 12 17 61 37 10 3 4 5 2 2 2 1 1 2 2 2 3 2 3 4 4 45 100 18 7 5 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 72 71 t 1H J 82 | 71 70 dt 1H J 10 84 | 69 69 dq 1H J 10 80 | 50 50 d 1H J 145 | 49 48 d 1H J 145 | 41 41 dt 1H J 18 36 | 33 33 ddt 1H J 17 37 124 | 32 32 tt 1H J 15 39 | 32 31 ddd 1H J 18 40 128 | 31 30 dt 1H J 36 124 | 30 29 ddd 1H J 18 41 128 | 28 27 p 1H J 40 | 26 26 dd 2H J 9 70 | 19 18 dp 1H J 70 139 | 9 9 dd 6H J 8 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nc(OC)nc2n1Cc1ccccc1 | ir: 3 6 5 5 4 6 5 3 7 6 4 8 13 11 10 22 10 12 19 17 40 54 65 28 15 28 16 12 23 10 13 34 30 19 10 11 12 7 9 53 32 45 7 28 11 8 7 7 5 2 3 3 2 3 3 2 2 2 2 2 2 2 3 4 3 3 3 7 4 8 6 2 3 3 6 6 5 9 20 13 10 6 19 17 5 4 4 5 4 11 8 5 5 7 7 3 5 6 8 3 3 3 1 4 4 2 2 1 1 2 1 3 6 2 2 2 2 3 4 9 5 7 3 3 9 7 5 4 6 3 4 5 25 42 16 17 8 4 3 5 7 22 9 35 13 10 8 12 59 28 68 7 8 58 4 3 28 14 100 19 2 0 1 3 2 1 1 2 1 0 2 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 3 1 1 2 2 3 4 3 2 2 2 4 3 7 14 13 8 19 13 5 3 2 2 3 3 2 11 57 9 4 2 1 2 1 5 11 3 2 1 1 1 2 2 1 1 2 3 21 36 17 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: 74 74 s 2H | 74 72 m 6H | 56 55 d 2H J 8 | 48 47 s 2H | 41 40 s 2H | 30 29 q 2H J 74 | 12 11 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)c(CO)cn1 | ir: 5 3 3 1 3 2 3 2 1 1 0 3 4 3 3 1 2 3 2 2 1 3 3 2 2 1 1 2 1 1 1 2 5 3 1 5 9 9 4 3 2 2 2 1 1 1 1 1 1 1 1 1 3 2 2 1 1 2 1 0 1 1 3 6 6 12 8 28 12 3 1 4 1 1 1 3 1 0 1 2 2 2 5 4 16 13 5 12 17 5 4 9 7 2 2 2 4 3 2 2 1 0 1 1 0 0 1 1 0 0 1 1 5 3 2 1 1 5 6 2 1 2 1 1 1 1 5 1 0 1 1 0 0 1 1 1 2 17 2 1 0 1 1 1 1 6 14 2 0 1 1 0 1 3 1 0 0 1 1 1 26 100 3 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 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 2 4 1 3 9 4 2 1 2 3 3 16 32 21 3 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 82 81 m 1H | 63 63 s 1H | 48 48 dd 2H J 7 62 | 40 40 s 3H | 39 38 s 3H | 31 30 t 1H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)n1cc(N=C=O)c2cc(F)ccc21 | ir: 1 1 2 3 1 2 3 2 2 2 1 13 20 21 3 3 0 4 8 10 3 4 3 1 1 2 2 0 1 2 3 1 2 3 2 4 2 5 2 0 3 8 37 13 14 3 2 0 1 3 3 2 3 4 10 8 13 3 1 0 2 6 3 2 3 2 1 0 3 3 1 1 1 2 1 1 3 3 2 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 2 2 1 0 1 3 2 6 3 1 1 0 1 1 1 0 1 2 1 1 2 2 1 0 2 4 4 1 1 1 1 0 1 2 1 2 3 3 1 0 1 1 1 0 1 1 1 1 3 3 1 1 3 11 17 4 1 4 5 3 2 3 5 100 31 2 0 2 3 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 14 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 5 16 18 3 6 3 1 2 1 0 1 2 1 0 1 2 1 1 24 40 2 1 1 1 1 1 1 1 1 1 2 29 29 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 dd 1H J 47 81 | 77 76 dd 1H J 26 121 | 72 72 s 1H | 71 70 ddd 1H J 26 81 104 | 64 63 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(-n2nc(C)nc2-c2ccc(Br)cc2)cc1 | ir: 3 2 1 3 3 3 4 6 2 3 9 28 24 18 9 6 11 7 24 5 2 2 2 2 3 4 5 2 2 1 1 2 2 3 2 2 4 13 4 3 2 2 2 2 1 1 1 2 2 2 2 2 3 6 100 53 6 2 4 4 2 1 2 2 1 2 2 1 6 9 3 2 2 2 3 2 1 1 2 2 1 1 2 3 1 2 8 2 1 1 2 2 1 1 2 3 2 3 2 2 1 1 2 3 3 1 2 4 2 2 2 2 2 3 3 2 4 6 3 3 2 6 9 9 12 3 4 2 1 2 6 20 3 3 16 2 2 3 7 24 23 9 0 3 3 2 2 12 36 20 7 2 9 2 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 1 2 6 2 2 5 5 11 12 15 37 17 7 7 3 3 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; 1HNMR: 79 79 m 2H | 78 77 m 2H | 76 75 m 2H | 74 73 m 2H | 26 25 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC[C@@H]1CCCN1 | ir: 3 1 1 2 3 2 1 1 0 1 1 0 1 1 4 13 8 4 3 2 2 2 1 1 0 1 2 2 2 2 1 1 1 2 2 2 1 5 15 9 12 24 28 11 12 17 7 13 15 20 13 4 4 14 16 24 24 37 18 11 4 6 27 20 17 10 19 22 17 20 24 5 22 19 87 67 18 4 2 1 25 26 7 3 2 4 3 2 1 2 2 1 1 2 4 4 2 1 2 1 2 1 3 5 6 3 20 20 31 14 43 10 6 6 7 5 13 26 9 6 3 13 13 16 9 19 9 32 64 26 22 9 8 7 16 15 4 2 2 1 2 1 1 1 1 1 1 1 0 0 0 0 1 1 0 0 1 0 1 1 1 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 1 1 1 1 0 1 1 1 1 1 2 3 4 2 1 2 0 1 16 17 4 1 1 1 1 1 2 1 2 2 3 3 5 7 7 7 13 26 37 30 24 39 50 14 46 100 16 5 2 3 1 1 1 0 1 1 0 1 0 1 0 0 0 0 1 0 0 0 0 0 1 1 1 0 0 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 31 30 tddt 1H J 19 29 37 48 | 29 29 dtt 1H J 13 31 137 | 29 28 dt 1H J 27 51 | 28 27 m 2H | 26 25 m 1H | 18 17 m 2H | 17 16 m 1H | 16 15 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCCCC1 | ir: 1 1 2 4 4 5 1 1 2 1 2 1 2 3 2 1 3 2 3 6 2 1 2 3 2 2 3 2 3 1 5 2 3 10 4 6 2 7 5 5 19 8 8 9 10 52 14 3 1 0 9 4 1 2 2 6 1 0 1 1 1 0 2 3 3 5 6 16 15 5 2 2 2 1 1 1 1 2 1 1 0 0 1 1 5 2 5 2 1 5 2 1 1 1 4 1 1 1 1 1 1 1 1 2 3 8 7 2 1 2 2 4 3 2 2 2 1 10 1 2 3 4 7 6 3 3 2 1 3 1 1 2 8 27 6 9 1 2 2 2 3 8 1 3 5 19 22 24 4 4 5 16 12 4 8 4 1 1 11 1 1 1 4 13 2 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 2 2 2 1 1 1 1 2 5 5 11 11 10 100 38 11 9 6 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 6 7 8 6 1 1 1 1 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 t 1H J 14 | 82 81 d 1H J 89 | 77 76 t 1H J 60 | 75 75 d 1H J 21 | 75 74 dd 1H J 22 88 | 74 73 m 3H | 71 71 m 2H | 43 42 dd 2H J 13 60 | 35 35 m 4H | 17 16 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1cc2occ(Br)c(=O)c2cc1Oc1ccccc1 | ir: 2 2 16 24 10 9 5 3 5 4 2 6 6 1 1 5 2 1 2 2 2 1 1 2 2 3 6 4 2 5 8 5 14 14 8 3 5 4 3 18 14 22 35 14 12 14 9 6 2 2 3 2 5 8 3 3 8 13 5 3 4 2 1 0 1 2 5 3 10 62 43 27 35 8 5 4 8 7 8 6 3 1 2 4 3 3 3 6 68 100 49 26 24 29 46 9 9 7 4 4 4 2 2 3 1 1 1 1 1 2 1 1 2 3 19 5 2 2 3 2 2 2 8 11 8 15 1 2 1 1 1 1 1 1 4 9 11 6 4 2 2 2 8 19 8 3 2 3 1 1 9 10 4 1 6 2 1 1 1 1 1 8 6 8 3 1 1 4 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 2 2 1 1 0 1 1 1 0 1 2 5 4 2 11 12 26 12 14 14 5 4 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 23 19 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 s 1H | 75 75 s 1H | 75 74 s 1H | 74 73 m 2H | 72 71 s 1H | 71 71 tt 1H J 15 75 | 71 70 m 2H | 31 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(CC(=O)/C=C(/C)O)OC | ir: 5 4 10 9 6 8 5 10 15 5 8 9 8 15 55 32 41 16 11 27 28 57 54 12 5 7 4 4 5 4 4 3 4 12 21 7 4 3 2 4 3 3 3 3 2 3 4 13 15 12 3 3 3 2 3 3 3 2 2 4 15 16 3 4 3 6 19 9 5 8 9 3 8 11 8 4 7 24 35 19 9 28 14 7 4 7 5 4 6 23 20 14 20 44 42 16 9 17 57 100 60 18 10 11 6 3 3 4 3 7 6 4 5 6 6 5 5 6 6 6 4 8 7 12 14 10 13 8 9 13 27 24 59 3 2 4 5 4 14 11 6 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 36 44 41 3 4 2 1 2 3 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 3 2 2 2 2 2 3 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 2 7 7 6 8 3 4 9 5 6 14 17 24 45 22 8 0 42 94 24 14 4 5 4 4 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 55 54 h 1H J 11 | 49 48 ddp 1H J 16 46 63 | 34 33 d 7H J 15 | 28 27 dd 2H J 9 64 | 17 16 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1ccc(C2CC=C(c3cc(F)c(F)c(F)c3)CC2)cc1 | ir: 0 0 0 0 0 1 1 0 1 1 1 1 1 1 4 4 5 5 1 1 0 1 1 4 1 1 1 1 1 1 1 0 1 1 1 8 1 2 2 0 2 1 1 1 2 3 2 2 3 3 3 20 7 13 27 15 10 2 1 0 1 2 4 3 13 16 31 10 12 10 8 2 2 1 2 1 2 0 5 1 1 0 1 0 0 0 1 2 1 0 1 1 1 3 3 9 17 4 3 3 1 1 2 2 1 6 3 2 3 3 1 6 5 5 6 8 6 6 2 4 4 2 2 1 3 8 3 3 2 2 8 7 12 2 2 2 3 2 1 1 1 0 1 1 1 2 2 2 15 13 5 1 3 25 6 2 1 1 1 0 1 1 16 2 1 1 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 2 4 5 3 2 2 0 3 6 3 6 15 6 25 100 54 4 12 10 3 4 1 1 1 0 1 1 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 m 2H | 71 71 m 2H | 70 70 dq 2H J 9 79 | 63 62 dddd 1H J 9 18 57 66 | 29 29 m 1H | 29 28 m 1H | 27 26 m 1H | 26 25 m 3H | 24 23 dddt 1H J 10 55 65 154 | 21 20 ddt 1H J 61 86 125 | 19 18 ddt 1H J 61 84 127 | 16 15 tt 2H J 67 85 | 14 13 hept 2H J 68 | 10 10 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)COc1ccc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl | ir: 2 2 1 4 3 3 5 4 4 7 17 39 27 8 14 12 14 12 11 43 100 24 42 11 17 8 3 3 2 1 2 1 1 2 5 3 2 3 3 1 1 2 3 3 6 7 6 5 4 4 8 2 16 82 45 60 8 5 22 11 2 1 2 2 2 7 22 16 9 4 2 2 2 3 4 3 7 14 26 42 31 8 14 12 12 9 11 4 2 3 9 5 2 3 3 3 2 3 4 6 4 4 5 10 6 5 4 3 1 1 1 1 0 1 3 3 4 4 3 6 15 25 9 9 9 10 5 4 6 4 2 2 1 2 2 1 1 2 2 5 15 8 9 73 31 26 24 32 7 21 5 30 15 2 1 2 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 9 6 2 1 4 2 2 2 10 17 24 68 45 21 7 15 6 6 5 5 6 22 76 12 4 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 m 4H | 74 74 m 4H | 72 72 m 2H | 69 68 m 1H | 64 63 t 1H J 48 | 48 48 s 2H | 38 37 d 2H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(O)cc(C)c2[nH]ncc12 | ir: 4 3 3 3 4 4 4 7 9 14 5 7 4 4 3 8 9 17 4 4 5 4 5 5 5 4 5 5 5 5 100 8 71 7 5 2 3 4 4 3 4 14 12 6 6 3 5 5 4 3 4 7 4 4 3 3 4 3 3 3 3 3 4 4 5 5 5 6 4 4 10 8 6 7 6 11 9 10 4 3 4 3 3 3 11 27 55 33 36 36 12 6 3 3 3 4 4 3 4 4 5 11 6 7 3 4 4 4 4 4 8 17 23 15 18 7 4 4 5 5 5 5 9 4 3 3 3 3 3 3 4 4 5 6 7 5 3 3 3 3 3 3 6 6 6 34 21 3 2 3 3 3 3 11 7 11 3 4 6 4 4 4 4 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 3 3 3 4 6 4 4 4 3 2 3 3 4 4 4 4 4 2 4 8 7 5 24 13 20 2 5 5 4 0 16 37 36 24 3 2 4 5 3 3 3 3 3 3 4 4 4 7 21 22 29 15 15 4 4 5 4 5 4 4 4 3 3 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 84 84 s 1H | 66 66 s 1H | 66 66 s 1H | 26 25 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1nc(Cl)c2c(n1)CCCC2Br | ir: 3 3 12 3 2 3 4 5 2 3 3 4 2 3 3 3 2 3 3 4 3 4 3 2 3 4 3 2 2 3 3 2 4 5 3 3 8 8 4 4 16 38 6 8 4 4 5 19 21 3 19 4 3 6 4 3 3 3 3 3 3 3 3 3 3 4 4 4 3 3 6 3 2 2 4 5 0 71 3 0 4 4 2 2 3 3 2 2 3 4 7 6 4 3 2 2 8 73 6 8 5 3 2 3 7 3 2 3 4 6 5 4 6 7 5 17 4 5 3 3 4 3 4 5 3 3 4 4 3 3 3 3 3 2 2 3 3 2 2 3 3 3 3 32 4 2 3 5 100 31 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 5 5 6 4 3 4 4 5 3 13 11 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 47 47 t 1H J 69 | 30 29 m 2H | 23 22 ddt 1H J 69 92 138 | 22 20 m 1H | 21 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(nc3n2CCC3)c1C | ir: 7 8 11 17 19 36 18 15 17 16 17 8 2 7 15 5 8 10 12 10 5 13 8 5 27 15 33 11 7 6 6 5 4 8 7 9 6 19 13 3 8 6 12 6 6 7 4 1 9 20 5 7 28 34 59 45 25 18 4 1 3 7 9 19 7 6 5 1 9 9 9 4 5 9 20 15 13 15 7 9 7 10 3 2 5 5 3 4 5 5 4 2 6 4 3 3 9 34 33 22 10 8 2 9 28 12 4 5 8 4 2 6 15 14 14 14 25 36 30 33 22 27 14 19 6 8 6 34 44 87 93 7 12 37 7 42 15 5 2 6 8 63 100 67 49 31 30 38 11 6 4 5 4 2 2 9 28 12 8 6 6 7 10 6 4 1 3 5 3 1 3 6 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 1 2 4 4 1 2 4 4 1 2 4 4 1 3 5 3 1 3 5 3 1 3 6 3 0 3 5 3 1 3 5 3 1 4 5 2 1 4 4 2 1 3 4 2 1 4 4 2 2 4 4 2 1 4 4 2 3 5 4 2 2 5 4 1 4 7 6 4 5 6 6 7 10 13 11 6 6 13 8 32 42 36 53 24 61 27 7 4 6 7 6 2 4 5 3 2 4 5 3 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 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 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 3 2 2 4 3 2 2 4 3 1 3 4 3 1 3 4 3 1 3 4; 1HNMR: 79 78 d 1H J 88 | 73 73 d 1H J 88 | 42 41 t 2H J 54 | 39 39 s 3H | 28 27 m 2H | 27 27 s 3H | 24 23 p 2H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2cccnc12 | ir: 13 12 14 6 4 7 7 7 2 15 11 6 5 5 6 4 4 5 6 4 2 5 6 2 2 6 6 4 4 5 7 4 4 8 5 2 2 5 7 4 5 13 4 1 23 17 25 39 8 9 6 3 10 8 8 1 4 7 5 1 6 11 6 2 8 6 4 2 6 10 6 6 8 6 3 2 5 7 5 4 5 6 2 2 7 6 3 3 5 5 2 2 8 7 5 14 12 11 3 5 5 5 2 3 6 5 8 10 12 13 0 8 25 12 18 7 5 7 22 17 19 24 5 5 6 4 2 5 8 3 2 5 6 3 5 7 9 12 13 12 10 6 8 8 17 12 21 59 42 63 24 12 8 6 50 27 46 7 12 17 13 37 3 6 5 2 3 6 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 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 3 5 4 2 3 5 4 2 3 5 4 2 4 5 6 10 14 10 45 9 100 22 7 5 6 5 5 1 5 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 3 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 5 3 2 3 5; 1HNMR: 89 88 dd 1H J 16 40 | 82 82 dt 1H J 19 86 | 80 80 td 2H J 12 87 | 76 75 m 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CO | ir: 4 3 5 2 4 3 3 2 1 2 2 2 1 2 3 1 2 2 2 1 1 2 2 3 3 3 4 5 4 7 7 8 4 7 13 30 22 18 28 24 11 11 8 3 5 4 4 3 3 8 2 4 6 4 4 4 4 1 2 1 2 1 4 3 5 4 3 4 4 5 2 4 4 5 10 26 22 15 8 7 5 7 7 13 34 83 25 16 10 13 6 3 3 3 1 2 2 2 3 3 4 2 1 2 3 3 1 4 5 7 6 5 11 7 5 9 12 24 6 9 15 13 3 6 5 5 5 10 4 10 19 14 5 4 3 14 8 10 17 23 18 5 3 5 3 1 1 2 2 0 1 1 1 1 2 4 5 5 3 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 1 1 2 2 2 2 3 4 2 4 3 5 5 10 8 14 12 48 59 100 48 13 5 6 3 3 7 28 43 25 4 4 2 1 2 1 1 2 1 1 2 1 2 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 57 56 dtt 2H J 18 36 49 | 55 54 m 1H | 55 54 dtd 1H J 20 40 98 | 54 53 m 6H | 41 41 m 2H | 35 35 t 1H J 59 | 27 27 m 4H | 26 25 dddt 2H J 12 28 39 60 | 22 21 m 4H | 21 21 m 2H | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)(C)NC(=O)c1cc(Br)c2ccccc2c1OCCOc1ccc(F)cc1 | ir: 2 4 4 3 0 2 2 1 3 2 2 0 2 2 2 1 1 1 1 2 0 2 1 1 0 2 2 1 0 1 3 2 1 1 2 5 3 1 2 1 3 2 15 100 5 5 2 1 3 8 1 0 1 6 7 15 8 6 1 1 1 1 1 4 8 3 1 0 4 2 2 0 2 3 1 1 1 1 0 0 3 1 0 1 1 18 2 7 1 1 1 3 3 1 1 1 1 1 4 1 2 1 0 1 4 1 0 0 1 1 0 1 2 2 1 1 2 3 1 3 2 3 5 3 4 1 1 1 6 2 2 2 3 1 0 3 1 0 0 1 5 4 2 5 86 18 36 60 2 5 4 3 3 28 2 1 1 1 0 0 2 1 1 1 0 1 1 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 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 2 4 11 9 7 35 7 3 3 3 1 1 1 0 1 1 0 0 1 1 1 1 1 2 2 2 2 3 5 36 33 3 3 2 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 83 83 m 1H | 80 80 m 1H | 79 79 s 1H | 76 75 m 2H | 75 74 s 1H | 70 69 m 2H | 69 68 m 2H | 44 44 m 4H | 37 37 s 3H | 17 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCSc1ccccc1CNC(=O)C(F)(F)F | ir: 10 5 10 3 5 4 9 11 13 7 1 5 10 5 4 3 6 6 5 5 7 3 4 9 18 44 22 9 6 4 5 6 21 62 56 100 66 35 48 54 17 24 70 56 18 4 7 23 21 4 6 5 3 1 4 6 7 8 6 6 3 1 2 3 1 1 2 2 6 10 7 4 2 1 2 11 5 2 7 41 45 2 7 5 2 12 4 7 3 6 37 8 2 4 4 4 8 7 60 66 4 2 6 3 1 3 6 20 9 13 21 17 69 11 8 5 5 6 11 7 10 14 14 7 7 4 7 3 2 4 3 2 0 4 7 8 78 26 23 37 24 9 11 16 49 73 96 32 29 6 4 2 3 1 3 4 4 5 9 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 2 1 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 3 2 3 2 1 5 7 3 3 4 4 7 4 9 14 13 18 38 44 37 18 5 5 3 1 3 4 1 0 2 2 5 6 9 4 2 1 4 3 8 12 17 70 63 66 5 7 7 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 74 73 ddt 1H J 17 44 60 | 73 72 m 3H | 72 71 dd 1H J 21 65 | 48 47 dd 2H J 7 43 | 30 29 q 2H J 62 | 14 13 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCC(C)(C)c2cc(C#CC(=O)O)ccc21 | ir: 0 1 1 1 0 1 2 1 1 2 2 8 11 4 5 3 4 3 7 11 100 36 14 7 7 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 3 1 2 1 1 1 1 1 1 1 1 3 3 4 1 1 1 1 1 1 1 1 1 1 1 4 2 1 1 2 2 7 22 15 17 8 11 5 2 2 2 2 8 2 0 1 1 0 0 1 2 1 1 3 2 1 0 1 1 0 0 1 1 1 0 1 0 0 1 2 0 0 1 6 2 6 2 1 0 1 1 1 1 1 1 1 1 1 2 2 0 0 0 1 0 1 5 3 3 5 3 4 1 0 1 1 0 2 6 0 0 2 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 1 1 3 3 2 2 3 7 1 1 0 1 1 0 1 2 11 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 s 1H | 74 73 d 1H J 21 | 73 72 dd 1H J 22 70 | 71 71 d 1H J 69 | 20 19 m 4H | 13 13 d 12H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC[C@@H](O)COc1ccc(O)cc1 | ir: 5 4 4 3 0 3 1 4 7 8 3 5 3 1 2 3 2 2 2 1 1 1 1 1 1 1 1 1 0 1 1 2 1 1 1 1 2 1 1 1 2 2 5 20 14 13 3 3 2 3 8 1 3 11 15 11 14 6 2 1 2 4 3 2 3 8 13 7 5 7 3 3 2 1 3 2 4 7 2 5 16 9 9 5 2 3 7 47 38 17 6 4 5 3 2 2 1 3 3 1 1 3 7 9 4 9 8 1 2 2 0 2 8 2 2 6 4 4 2 3 3 3 5 4 2 4 3 1 10 4 3 3 2 2 6 4 6 2 1 1 1 1 1 1 1 0 0 18 6 2 2 7 6 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 8 3 16 37 14 4 2 2 3 25 37 100 44 9 2 0 1 2 1 1 2 2 7 27 19 6 3 1 1 1 1 0 1 1 0 0 1 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; 1HNMR: 68 68 m 2H | 68 67 m 3H | 45 44 d 1H J 54 | 41 39 m 2H | 38 38 dd 1H J 52 124 | 31 30 dhept 1H J 52 71 | 30 29 ddd 1H J 51 70 130 | 27 26 ddd 1H J 51 70 130 | 16 15 q 1H J 71 | 12 11 dd 6H J 52 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1c2sc(Br)cc2C2CN(C(=O)OC(C)(C)C)CC12 | ir: 2 2 3 6 9 21 25 4 5 13 28 13 3 2 4 1 0 2 2 1 0 2 3 1 0 4 4 1 1 2 2 1 2 1 1 0 1 2 13 2 2 3 1 0 1 1 1 1 2 2 1 0 1 1 1 1 2 1 2 0 2 3 4 2 1 3 1 1 2 2 2 13 17 7 4 1 3 2 1 1 1 2 13 2 1 1 2 4 13 7 2 1 2 14 5 1 3 2 2 0 3 7 3 2 2 2 4 6 8 33 15 3 7 2 1 2 3 5 3 6 10 5 3 3 9 12 3 8 10 37 25 13 5 15 3 4 7 1 1 1 1 1 1 1 1 1 1 1 1 4 91 100 8 26 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 2 3 3 2 5 7 11 7 17 37 18 7 7 6 43 33 2 2 2 1 0 1 2 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 1 1 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: 67 67 d 1H J 8 | 40 40 dd 1H J 15 116 | 38 37 m 2H | 35 35 dd 1H J 23 113 | 32 32 m 1H | 28 27 p 1H J 54 | 27 26 dddd 1H J 15 22 55 62 | 15 14 s 8H | 13 12 dd 3H J 16 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)C1(C)CCC=CCCC1 | ir: 3 5 5 3 1 2 3 3 1 9 7 19 9 4 17 25 13 5 3 1 3 4 2 1 1 1 1 1 1 1 2 1 3 10 25 6 14 6 8 5 4 3 5 7 5 3 7 16 3 5 2 2 2 1 0 1 2 2 2 2 2 6 5 6 4 3 2 5 2 1 1 0 2 1 1 1 2 1 2 8 4 3 1 1 1 3 4 1 1 1 1 1 1 1 4 2 5 6 2 2 3 5 7 4 1 2 2 1 2 2 3 2 1 5 16 36 12 20 29 19 13 13 8 7 26 15 19 5 15 12 14 13 6 14 8 13 13 4 5 7 3 1 2 5 10 99 100 7 2 1 0 0 1 1 1 1 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 3 8 6 3 3 5 5 4 4 3 3 6 11 9 64 60 39 28 17 6 3 2 1 2 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 55 54 m 2H | 22 21 m 1H | 21 19 m 4H | 18 16 m 4H | 16 15 m 2H | 15 14 s 8H | 12 11 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)c(CCC2(c3ccccc3)OCCO2)c1 | ir: 0 1 1 1 1 2 3 3 1 1 0 1 1 0 1 2 6 1 1 1 2 1 1 0 0 1 1 1 1 2 10 22 2 2 1 1 2 1 1 3 4 12 3 2 1 0 1 0 0 0 0 0 0 2 10 2 1 1 1 1 1 1 1 3 4 2 3 7 9 4 2 2 1 1 1 3 1 1 3 0 1 0 1 0 1 1 1 1 1 1 1 3 6 3 1 1 1 2 1 1 0 0 1 2 1 1 1 1 2 1 2 3 3 6 3 4 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 0 0 1 3 9 2 1 0 1 2 2 2 7 6 1 1 1 4 1 1 1 4 6 1 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 1 1 6 5 3 100 14 3 2 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 74 73 m 3H | 74 73 m 1H | 67 67 m 1H | 67 67 s 1H | 40 40 m 2H | 38 38 m 2H | 38 38 s 3H | 29 29 td 2H J 7 78 | 25 24 t 2H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccccc1)Nc1cnc2c(c1)CC1(CN3CCC1CC3)O2 | ir: 5 4 1 3 8 10 3 5 10 3 1 5 7 2 1 4 4 2 4 3 5 3 2 6 7 23 6 5 10 7 6 4 5 5 47 17 8 4 13 9 4 7 20 56 71 29 8 14 8 8 5 10 4 0 5 5 6 2 3 6 2 1 6 7 5 2 4 19 8 8 4 5 3 1 4 4 2 2 6 22 7 22 9 8 5 6 18 16 3 2 6 7 3 3 7 6 7 7 7 4 2 6 7 6 42 7 6 5 3 12 12 4 1 3 6 5 8 5 6 3 18 17 13 5 9 33 8 7 6 5 5 6 57 13 18 8 3 4 4 2 4 5 5 2 2 9 35 6 6 91 30 13 10 40 21 9 5 6 3 2 27 8 14 3 3 6 3 0 2 5 2 0 2 4 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 2 2 3 3 1 1 3 3 1 2 4 3 1 2 4 4 1 4 5 5 2 4 5 3 3 4 8 14 9 18 37 18 5 4 4 3 1 3 4 2 2 3 4 2 1 3 4 2 1 4 7 5 9 30 66 100 14 6 3 2 3 3 3 2 2 3 3 1 2 4 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 86 86 s 1H | 84 84 s 1H | 83 82 d 1H J 16 | 82 81 dt 1H J 9 19 | 74 73 m 2H | 73 72 m 2H | 70 70 tt 1H J 11 68 | 34 33 m 2H | 31 30 d 1H J 124 | 30 30 dd 1H J 8 158 | 29 28 ddd 2H J 44 70 115 | 28 27 ddd 2H J 42 70 116 | 21 21 p 1H J 46 | 20 19 ddt 2H J 45 70 125 | 17 16 ddt 2H J 45 70 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)Nc2ccc(N3C(=O)CCc4ccccc43)cc2)c(OC)c1 | ir: 1 1 2 1 1 0 1 1 1 2 1 1 1 5 6 3 1 1 1 1 14 3 1 3 2 2 2 1 1 1 2 2 5 7 4 8 3 2 2 1 2 5 20 11 20 11 12 3 11 9 5 0 2 4 11 17 5 0 1 2 1 1 2 5 2 3 8 10 4 5 3 2 2 2 2 3 1 1 1 1 0 1 0 1 1 1 1 2 2 3 3 1 3 1 1 1 1 4 1 1 6 1 1 3 12 3 1 1 1 1 1 7 1 1 1 1 1 1 3 3 2 2 0 1 3 1 3 4 4 9 2 1 1 1 1 1 2 21 1 1 1 2 4 8 2 1 0 5 19 25 8 16 74 17 15 35 2 2 1 1 2 8 7 5 3 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 2 1 1 1 1 1 1 4 9 4 7 100 20 8 2 3 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 4 7 16 15 6 2 2 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 90 | 79 78 m 2H | 76 75 m 2H | 74 73 dd 1H J 15 73 | 73 72 td 1H J 17 74 | 72 71 ddt 1H J 8 19 81 | 71 70 td 1H J 15 80 | 67 67 m 2H | 39 39 s 3H | 38 38 s 3H | 29 29 m 2H | 27 26 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Nc2nc(Nc3cc(OC)c(OC)cc3OC)ncc2Cl)c(NS(C)(=O)=O)c1 | ir: 1 1 1 6 2 1 2 2 2 1 1 1 3 2 0 1 1 1 2 3 2 2 0 2 2 2 3 4 2 3 1 4 2 0 4 2 3 7 4 30 13 16 7 10 5 4 3 3 3 2 2 2 1 1 1 6 3 3 2 2 1 1 1 1 1 1 1 2 17 18 5 2 1 1 0 1 1 0 0 0 0 0 0 1 1 7 5 22 18 3 3 2 1 1 1 1 0 0 1 2 1 1 3 8 4 3 4 7 2 1 0 1 3 1 3 8 3 1 1 2 1 3 2 1 1 1 4 1 1 1 0 0 0 1 1 2 22 2 2 0 0 1 0 0 2 5 2 9 1 1 3 6 5 10 2 7 15 27 7 2 1 0 0 2 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 3 4 2 1 4 5 6 4 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 2 5 5 19 18 10 100 13 4 3 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 s 1H | 85 85 d 2H J 95 | 77 77 s 1H | 71 71 d 1H J 85 | 70 69 d 1H J 22 | 69 69 s 1H | 67 67 dd 1H J 21 85 | 66 65 s 1H | 39 39 d 7H J 24 | 39 38 s 3H | 38 38 s 3H | 30 30 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)N1CCN(c2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cn2)CC1 | ir: 13 7 2 6 7 5 2 3 7 8 13 5 3 2 2 5 4 3 2 6 2 2 3 5 3 1 2 2 1 5 1 3 3 2 2 2 2 1 3 5 18 18 6 3 3 2 2 4 2 2 2 0 6 12 7 13 7 9 3 4 2 8 4 3 1 1 1 1 4 3 18 2 1 1 1 3 2 1 2 1 1 1 1 1 1 1 5 1 3 1 3 3 1 1 2 4 3 4 5 2 3 1 4 7 15 2 2 2 1 2 2 2 14 17 6 3 3 10 5 20 11 3 7 3 0 2 6 5 2 4 4 5 5 4 2 3 19 13 6 8 9 14 6 13 4 10 2 1 1 4 10 45 14 8 11 10 3 3 2 2 1 0 100 11 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 1 1 1 2 3 2 11 16 6 12 36 17 6 3 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 34 26 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 96 95 s 1H | 87 87 d 1H J 19 | 79 79 dd 1H J 18 75 | 76 75 m 2H | 72 72 m 2H | 70 69 d 1H J 75 | 37 36 dd 5H J 46 59 | 35 35 dd 4H J 46 59 | 15 14 s 8H | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(F)(F)F)cc1C1=CCN(C(=O)OC(C)(C)C)CC1 | ir: 5 4 9 14 30 28 13 6 6 12 49 40 9 3 4 4 11 6 4 2 2 3 2 2 3 4 6 7 5 3 2 1 1 2 2 1 3 5 8 3 2 2 4 3 2 2 3 2 2 2 2 3 13 43 38 11 5 15 5 1 6 8 10 9 7 25 35 28 10 5 2 1 2 6 2 1 3 4 6 1 2 2 1 1 2 2 2 4 10 7 9 4 4 5 3 2 4 6 100 96 8 4 5 3 6 7 1 2 5 3 5 53 67 29 14 15 34 13 26 29 17 9 14 5 4 12 29 37 11 11 27 9 8 3 3 26 20 4 2 3 3 2 5 6 7 3 2 4 4 8 28 33 33 11 2 3 4 1 1 3 2 1 3 4 2 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 3 3 3 8 4 4 3 6 3 3 3 3 7 7 19 29 15 24 60 37 12 4 2 2 3 1 1 2 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 77 76 m 2H | 71 70 d 1H J 75 | 58 57 tt 1H J 9 35 | 41 41 dt 2H J 9 35 | 39 38 s 3H | 38 37 m 2H | 30 29 tq 2H J 10 51 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccccc1SCCCl | ir: 4 4 3 6 5 6 5 4 5 3 2 3 3 3 2 3 3 3 2 3 3 3 2 4 4 7 8 3 3 2 2 3 3 2 2 4 5 6 5 9 11 1 100 0 3 7 6 5 3 5 3 2 3 4 3 3 3 3 4 3 3 3 6 5 4 3 3 3 3 4 3 2 3 3 5 3 3 3 3 4 4 3 3 4 3 4 5 3 3 3 4 6 8 4 3 4 3 15 14 6 5 4 3 3 3 3 3 3 5 8 5 4 4 4 4 5 6 4 7 7 4 4 3 3 4 3 3 3 3 3 3 4 4 4 22 8 15 9 4 3 3 3 3 3 3 3 3 4 6 4 4 3 3 8 4 3 4 4 4 13 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 3 3 3 3 3 5 6 5 8 53 20 6 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 3 3 3 3 3 3 3 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: 78 78 dd 1H J 14 72 | 76 75 m 1H | 75 74 m 2H | 37 37 t 2H J 22 | 32 32 t 2H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cnc2c(Br)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1 | ir: 15 8 12 9 4 5 7 4 2 4 6 3 1 4 6 3 3 5 7 4 8 16 14 6 3 6 6 3 5 6 9 3 2 5 5 3 2 6 5 2 4 6 10 21 5 10 12 28 10 7 4 0 4 15 8 2 40 10 49 3 6 10 19 10 5 7 4 0 41 10 18 4 8 14 3 9 6 5 2 3 6 7 3 3 5 4 3 3 14 7 3 5 6 5 2 3 12 6 21 16 7 17 8 4 8 9 4 4 8 34 16 4 5 5 4 24 10 25 6 12 12 5 25 10 8 5 50 11 6 3 12 11 6 4 3 5 5 3 7 18 20 40 17 11 6 3 3 6 6 2 4 18 6 13 28 16 10 5 4 6 7 46 3 10 4 1 5 6 3 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 4 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 5 2 3 5 4 2 3 6 5 3 3 5 4 2 4 5 4 4 6 9 6 13 29 13 67 92 100 11 5 2 5 6 3 2 4 5 3 2 5 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 5 3 2 3 5 3 2 3 5; 1HNMR: 91 91 d 1H J 18 | 83 83 d 1H J 16 | 78 78 ddq 1H J 14 27 92 | 76 76 m 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(CCC1CCCCC1)C(N)c1ccc(Cl)cc1 | ir: 1 1 1 2 2 1 1 1 1 2 2 0 1 2 5 1 1 1 2 1 1 1 1 1 2 1 1 1 0 1 1 1 1 8 7 1 1 0 0 3 1 1 1 0 1 1 2 2 4 3 2 2 3 31 24 2 3 4 7 18 4 7 8 19 5 22 58 28 23 4 11 9 5 10 11 11 14 21 71 6 10 19 11 6 2 3 3 1 1 1 1 2 5 11 4 2 2 1 2 3 2 1 1 1 3 3 1 1 2 3 4 4 2 3 2 3 3 5 4 5 7 12 12 5 4 6 6 9 4 16 16 23 34 50 16 10 6 4 1 2 1 2 1 2 2 2 8 7 7 2 2 0 3 1 1 1 1 1 1 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 1 3 1 0 2 3 1 2 2 4 3 15 21 15 6 3 5 4 3 2 1 3 3 2 3 7 11 12 37 19 21 9 4 9 8 78 100 12 4 0 1 2 0 0 2 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 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 0 0 0 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 4H | 47 46 m 1H | 31 30 h 1H J 54 | 24 24 d 2H J 55 | 21 20 d 2H J 55 | 18 16 dtd 1H J 50 81 147 | 15 13 m 13H | 12 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(N)nn1Cc1ccc(F)cc1 | ir: 9 7 8 12 10 9 12 6 3 9 7 5 7 23 59 58 24 14 9 7 6 5 4 6 4 3 3 3 3 5 5 2 3 4 5 4 6 4 4 10 11 6 4 2 3 4 3 4 5 5 6 7 9 5 6 2 36 27 6 7 4 4 3 1 3 4 3 4 6 6 4 4 5 13 27 15 5 4 2 3 9 13 3 2 3 5 4 2 3 2 2 2 2 3 4 6 7 9 4 3 3 9 9 3 3 2 3 4 0 10 0 3 4 2 1 3 3 3 3 4 5 3 3 6 6 7 5 4 3 2 3 4 4 6 5 5 18 4 2 3 3 25 8 5 4 7 11 20 17 8 5 10 27 4 8 5 6 29 100 11 6 6 4 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 3 2 2 3 3 2 3 4 3 5 4 4 4 7 6 8 21 30 12 18 6 3 4 4 4 3 2 3 3 2 2 3 3 3 10 41 27 9 3 2 2 4 3 3 2 3 3 51 49 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 74 73 ddt 2H J 8 35 74 | 72 71 m 2H | 55 55 s 1H | 51 51 t 2H J 9 | 34 34 s 2H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(CO)c1cccc(Cl)c1)C1CCN(c2nc(Cl)ncc2Cl)CC1 | ir: 3 2 2 2 4 4 1 3 1 3 4 4 2 3 1 3 10 12 10 5 7 5 6 6 2 6 3 2 3 4 4 11 5 3 10 27 14 100 77 16 7 6 3 2 2 3 3 20 2 2 2 1 1 2 1 4 1 1 3 0 3 3 2 1 3 1 3 2 5 3 1 3 2 2 0 0 1 5 1 4 2 1 1 1 1 2 2 16 4 7 4 1 3 11 10 10 32 38 11 6 3 6 5 2 2 1 2 5 4 2 1 3 5 5 8 7 5 1 2 1 3 1 2 2 13 7 3 3 1 2 3 2 2 2 2 6 14 1 1 11 3 15 34 4 10 83 9 9 4 2 1 3 1 1 18 31 21 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 2 1 1 2 2 2 2 4 3 2 4 30 5 2 3 17 5 5 2 1 1 1 0 0 1 1 1 1 2 1 2 2 1 3 10 26 14 2 1 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 74 73 m 2H | 73 73 dddd 2H J 12 23 70 96 | 71 70 d 1H J 88 | 50 49 m 1H | 39 39 ddd 1H J 40 55 123 | 39 38 ddd 2H J 63 90 137 | 38 37 ddd 1H J 42 56 125 | 36 35 ddd 2H J 62 90 137 | 32 31 t 1H J 56 | 26 25 p 1H J 51 | 23 22 dddd 2H J 51 63 90 132 | 20 19 dddd 2H J 51 63 90 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NCC1(c2cccc(OC)c2)CCN(c2ccccc2OC)CC1 | ir: 8 28 7 7 1 6 5 3 2 3 3 4 4 3 3 2 3 2 3 3 3 3 8 4 6 13 19 64 20 12 6 9 15 5 5 5 4 2 1 3 6 18 63 24 5 4 3 30 23 4 3 2 2 1 3 3 2 2 2 4 5 3 4 12 11 1 7 13 20 8 18 6 6 12 8 16 5 2 3 2 4 5 4 9 4 8 2 2 6 6 4 7 5 6 6 8 8 5 9 6 10 4 3 5 4 2 2 4 3 2 1 1 4 2 1 2 4 5 6 4 6 5 10 10 16 6 5 6 6 8 14 5 5 7 11 23 4 5 100 6 3 10 19 11 29 79 19 13 23 80 9 6 3 11 3 14 16 1 2 4 3 1 5 8 4 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 5 3 3 2 4 2 4 10 9 9 19 86 72 12 6 0 2 4 1 0 2 2 1 1 2 2 1 1 2 3 2 2 5 14 29 88 18 17 9 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 1 1; 1HNMR: 72 72 t 1H J 75 | 72 71 ddd 1H J 12 21 75 | 70 68 m 4H | 68 68 m 2H | 58 58 t 1H J 54 | 39 38 s 2H | 38 38 s 2H | 37 37 s 2H | 36 36 d 2H J 55 | 35 34 ddd 2H J 31 59 124 | 33 32 ddd 2H J 32 59 124 | 23 22 ddd 2H J 32 59 137 | 21 20 ddd 2H J 31 59 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nn(-c2ncccn2)cc1C(=O)O | ir: 6 5 7 6 5 6 6 5 5 6 5 6 7 6 6 6 6 16 7 6 7 5 33 29 6 9 12 9 15 36 59 14 7 7 6 5 5 6 6 4 6 6 6 5 5 6 5 4 5 6 5 6 5 6 5 4 7 9 23 9 9 32 5 5 8 6 5 6 7 7 6 6 7 7 7 10 10 11 33 17 7 8 5 4 6 6 4 4 6 7 5 5 6 6 4 5 6 6 5 5 6 7 5 8 8 6 4 5 6 5 4 5 6 5 4 6 16 15 4 6 6 6 8 6 16 11 6 8 8 5 5 100 6 6 5 6 7 8 15 11 13 8 17 21 15 47 30 36 23 12 6 6 6 8 99 23 6 6 5 0 9 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 6 5 5 6 5 5 5 6 6 5 5 6 5 5 6 7 7 7 11 7 12 7 8 8 5 4 18 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6; 1HNMR: 89 89 d 2H J 33 | 79 79 s 1H | 78 77 t 1H J 33 | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cnc(Cl)nc1NC1CCN2CCCC2C1 | ir: 2 2 16 2 10 4 2 3 2 4 10 8 16 12 31 5 1 4 6 9 10 9 3 6 3 4 2 2 2 2 1 3 3 5 5 10 16 31 100 31 0 5 5 0 2 3 3 1 2 2 3 0 2 4 1 0 3 3 3 2 2 2 2 1 1 2 2 1 5 3 4 2 3 2 1 2 3 4 1 5 6 5 3 2 4 2 5 4 3 4 2 4 3 2 5 4 2 2 1 2 5 14 4 2 4 5 3 10 10 6 17 20 6 5 5 2 2 3 4 6 7 5 4 7 4 4 4 4 8 2 3 3 2 2 5 2 2 2 14 2 3 3 2 8 17 51 23 10 43 7 3 1 2 2 3 4 3 31 3 5 2 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 3 2 1 1 2 2 2 3 8 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 4 10 12 4 16 48 52 8 4 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 d 1H J 141 | 57 56 dd 1H J 48 86 | 41 40 dddd 1H J 50 58 86 107 | 36 35 tt 1H J 40 55 | 29 28 m 2H | 27 26 m 2H | 22 21 m 2H | 20 19 dddd 1H J 41 54 77 104 | 19 18 m 3H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1cc(OCCc2ccsc2)cc(C(=O)Nc2ccc(CBr)cn2)c1 | ir: 1 2 2 4 2 2 2 1 1 1 1 1 2 2 3 3 2 2 1 1 1 3 2 4 2 4 3 5 3 3 3 5 2 5 4 5 5 2 5 5 5 18 32 13 20 9 5 4 1 2 2 2 3 10 16 3 7 5 2 1 1 3 1 2 2 1 7 23 7 8 5 5 4 4 4 0 3 5 2 1 3 3 2 1 1 1 1 4 4 4 6 2 4 2 2 14 5 2 0 1 3 1 0 1 1 2 1 4 5 2 1 2 2 1 1 1 1 1 1 4 3 4 2 3 3 2 3 5 3 5 5 4 9 19 8 4 2 1 1 1 1 1 2 1 2 8 100 9 29 23 27 17 17 18 5 2 2 1 1 5 24 7 3 4 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 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 1 4 14 8 2 12 85 28 26 38 4 4 3 3 1 2 3 1 1 1 2 1 3 1 3 3 4 4 5 6 15 41 49 7 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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: 91 91 s 1H | 83 83 dq 1H J 7 15 | 77 76 dd 2H J 8 18 | 72 72 dd 1H J 17 52 | 71 71 dt 2H J 22 90 | 70 70 tt 1H J 9 18 | 69 68 ddt 1H J 9 18 53 | 66 66 t 1H J 23 | 47 46 hept 1H J 58 | 46 45 t 2H J 7 | 42 41 t 2H J 54 | 28 28 tt 2H J 9 53 | 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. |
Cc1nncn1-c1ccc(C(F)(F)F)cc1C(=O)c1ccccc1Cl | ir: 3 5 1 2 1 4 1 2 1 3 3 2 6 1 12 4 4 2 6 2 4 9 8 5 26 4 1 0 1 6 6 4 2 4 1 1 2 13 57 18 10 29 12 18 3 3 4 0 1 2 1 0 2 4 23 37 1 2 1 1 4 1 2 1 2 2 6 13 11 23 3 3 1 0 9 5 0 0 1 1 2 1 1 1 1 1 3 2 2 2 21 14 2 1 1 1 1 3 9 13 12 7 37 5 2 1 2 2 2 6 3 2 2 44 4 16 7 3 1 2 3 4 5 33 6 3 1 16 29 5 2 16 3 3 10 15 18 27 2 30 3 3 9 1 2 1 3 11 21 4 4 23 5 7 2 9 28 3 9 2 1 1 1 3 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 1 2 1 3 4 3 4 1 3 7 9 10 34 42 100 9 10 2 2 2 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 80 79 dt 1H J 13 26 | 79 78 ddq 1H J 13 25 108 | 78 77 d 1H J 108 | 77 77 dd 1H J 17 74 | 76 75 dd 1H J 17 78 | 75 74 m 2H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccccc1-n1ccc2cc(Nc3ccc(Cl)cc3C(=O)O)ccc21 | ir: 2 1 1 1 1 1 1 2 9 7 29 5 2 3 3 5 3 8 5 2 5 17 38 8 2 7 7 2 0 9 55 4 10 3 0 6 5 6 11 27 32 13 15 5 3 2 2 1 1 1 1 1 1 2 16 29 4 11 2 0 1 1 1 1 7 10 8 1 6 3 2 0 1 2 0 10 2 2 6 42 5 2 3 2 2 22 14 3 2 2 1 1 7 1 1 2 0 1 0 2 5 3 2 5 1 9 4 4 16 7 1 0 1 1 22 1 2 2 2 6 2 3 4 1 1 1 1 1 0 0 0 0 1 0 1 2 4 14 4 7 10 1 0 1 1 2 11 3 5 8 3 3 2 7 13 3 22 16 5 3 4 1 1 2 1 100 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 7 9 8 6 9 56 15 5 5 15 5 2 1 0 5 30 2 1 0 1 1 1 1 1 1 3 8 22 7 14 22 5 3 2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 24 | 78 77 m 3H | 76 76 d 1H J 50 | 76 75 ddd 1H J 15 64 71 | 75 74 td 1H J 13 73 | 74 74 dd 1H J 24 81 | 73 72 m 2H | 72 71 s 1H | 71 71 dd 1H J 21 80 | 69 69 dd 1H J 22 49 | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)N1CCN(c2ccc(N=C=S)cc2)CC1 | ir: 4 8 6 10 17 10 21 16 14 11 3 5 5 10 10 6 8 3 6 4 2 4 3 5 2 3 5 3 4 13 7 17 6 6 7 4 4 4 10 5 12 5 15 12 5 5 6 4 3 4 5 6 12 18 14 82 65 40 17 52 8 12 9 26 23 33 5 12 6 43 14 6 6 5 9 8 5 17 3 12 4 3 27 64 18 27 8 25 23 8 8 8 6 4 4 7 7 9 21 64 23 43 15 17 8 5 1 3 11 3 5 5 3 6 2 4 12 7 7 5 6 3 2 7 9 5 2 4 6 5 5 5 4 6 4 5 9 4 2 3 3 2 2 3 2 1 4 9 100 16 7 20 15 6 3 4 3 2 3 2 4 51 16 4 2 2 2 3 3 5 2 71 4 0 3 4 2 0 2 3 2 1 2 3 1 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 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 8 3 2 5 5 4 4 3 4 4 4 7 6 9 20 21 59 78 28 17 6 6 3 4 2 2 3 3 2 2 2 2 2 1 2 2 2 1 2 2 1 2 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 71 70 m 2H | 70 69 m 2H | 33 32 m 6H | 31 30 m 2H | 27 26 tdt 1H J 15 58 73 | 16 15 m 1H | 14 13 dqd 1H J 57 81 117 | 11 11 d 3H J 73 | 10 9 td 3H J 15 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CCc1ccnc(-c2nc(=O)c3ccc(Cl)cc3s2)c1 | ir: 14 8 11 11 10 6 6 10 9 20 17 4 8 9 3 1 8 6 5 4 3 5 4 5 6 1 8 4 14 9 8 3 4 3 5 2 3 2 7 17 8 9 40 73 15 3 5 5 1 1 3 4 13 3 6 32 5 2 1 2 1 2 4 8 28 19 21 30 6 17 5 6 3 10 16 4 1 1 12 2 1 4 10 3 1 1 2 3 3 19 4 20 18 5 5 4 6 6 7 3 2 5 3 4 3 11 35 6 3 2 3 3 2 11 6 5 2 20 17 17 6 21 9 15 5 23 8 13 7 53 14 15 8 5 8 35 46 6 4 1 2 3 6 10 75 40 13 28 29 5 4 19 9 100 8 4 2 2 3 2 13 23 12 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 6 3 4 5 2 3 2 2 2 3 4 5 19 30 27 55 57 15 18 12 6 2 1 5 3 1 0 2 2 1 0 2 2 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 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 86 86 d 1H J 46 | 79 78 d 1H J 79 | 77 77 dt 1H J 9 21 | 77 76 d 1H J 22 | 76 76 dd 1H J 21 80 | 72 71 ddt 1H J 9 20 48 | 31 30 tt 2H J 10 77 | 27 26 t 2H J 74 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccc2c(c1)C(C)(C)CN(C1CC1)C2 | ir: 1 2 2 2 4 5 1 2 1 2 2 1 2 2 1 1 1 1 2 1 2 5 1 1 1 4 3 4 1 1 1 1 1 2 2 2 8 2 1 2 7 8 2 3 3 2 2 1 2 2 2 2 3 1 4 1 4 4 2 1 2 3 2 2 3 7 4 8 8 6 4 3 3 3 2 3 5 6 3 1 2 9 3 9 4 4 2 2 3 5 3 5 4 3 7 7 21 8 5 5 3 3 5 2 1 1 2 2 2 1 1 1 1 1 1 1 2 4 2 2 2 1 1 2 6 3 1 2 3 2 2 9 8 1 1 1 1 1 1 2 1 1 2 3 2 1 1 2 3 6 13 11 2 4 5 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 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 2 2 1 1 2 1 1 2 2 1 1 9 10 3 4 5 8 6 22 15 4 6 6 4 2 1 1 1 2 1 0 2 3 0 100 1 0 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; 1HNMR: 74 74 d 1H J 21 | 73 73 dd 1H J 22 77 | 70 70 dt 1H J 9 77 | 38 37 d 2H J 7 | 31 30 d 3H J 145 | 25 24 p 1H J 50 | 13 13 s 5H | 9 8 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(CC#Cc2cc(Cl)c3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1 | ir: 13 5 10 16 3 3 4 2 2 3 9 6 13 10 6 3 4 6 15 4 3 2 2 5 9 47 27 19 7 10 4 3 3 2 1 2 3 6 4 4 2 3 14 6 8 8 7 8 2 1 2 8 6 6 9 8 49 0 5 9 3 13 7 14 4 18 19 50 15 10 8 4 3 2 10 5 2 3 4 26 15 4 17 30 1 7 5 4 3 12 8 3 3 7 5 3 8 33 98 100 27 14 12 4 3 2 3 2 1 2 4 17 59 9 5 4 1 8 14 4 7 7 4 6 1 17 22 13 2 3 5 10 3 2 4 4 7 4 3 1 0 2 2 0 0 8 27 3 7 9 3 3 3 4 5 15 7 3 2 16 2 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 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 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 3 2 1 3 7 3 2 2 2 2 0 3 12 38 9 41 67 33 7 5 3 5 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 76 76 dq 2H J 14 76 | 75 74 d 1H J 22 | 74 74 dt 2H J 9 73 | 74 73 dt 1H J 9 20 | 47 47 t 2H J 9 | 45 45 d 2H J 10 | 41 40 s 2H | 27 27 m 4H | 27 26 m 4H | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21)c1ccc(Cl)cc1 | ir: 2 5 2 2 9 7 9 5 2 2 2 3 9 5 4 17 3 4 3 12 3 1 1 2 2 2 2 2 2 2 2 3 5 3 2 16 70 5 5 1 2 3 2 3 4 2 3 14 10 4 7 16 8 4 17 17 3 2 2 5 3 3 4 22 12 5 7 2 4 5 2 2 3 2 4 6 19 3 3 10 6 3 5 14 7 4 1 8 3 2 3 6 16 3 2 5 8 21 18 14 9 9 14 15 16 35 6 4 2 3 6 9 4 4 7 11 11 3 5 3 3 2 13 7 3 2 2 2 3 2 3 4 6 5 7 3 2 2 4 5 8 3 2 1 2 36 5 3 4 2 2 2 2 2 2 0 30 11 3 5 3 2 2 2 2 1 2 2 2 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 2 2 2 1 1 2 2 1 1 1 2 2 1 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 4 3 2 5 4 6 28 8 7 2 2 2 1 2 2 2 2 2 2 2 1 2 2 1 1 3 6 100 7 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 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 1 1 1 2 1 1 1 2; 1HNMR: 78 77 m 2H | 76 75 dd 3H J 14 93 | 74 74 dd 1H J 68 104 | 67 67 dd 1H J 11 68 | 55 54 d 1H J 99 | 38 37 m 2H | 37 36 m 3H | 24 23 m 2H | 20 19 dddd 1H J 37 51 71 123 | 19 17 m 2H | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(F)(F)c1cccc(-c2nc(Cl)nc(Cl)n2)n1 | ir: 2 3 2 2 2 3 2 2 2 1 1 1 2 1 2 5 5 2 2 3 2 1 1 2 2 17 18 5 3 4 1 2 1 1 2 8 9 2 1 1 1 2 1 0 1 9 81 100 14 3 2 7 6 0 12 14 2 1 1 3 1 1 2 7 6 1 2 3 2 1 2 2 1 1 7 11 1 0 2 3 5 24 4 2 1 2 2 2 1 1 2 2 1 1 2 2 2 3 10 8 3 4 5 6 5 3 4 3 1 2 3 3 0 8 25 4 3 3 2 2 2 2 2 4 3 7 15 18 17 9 4 2 1 3 3 3 5 92 50 70 67 26 75 35 0 1 2 5 32 29 2 1 1 1 1 7 12 6 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 1 1 1 2 1 1 2 3 3 4 5 7 4 12 25 50 3 3 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 dd 1H J 13 88 | 80 79 t 1H J 91 | 79 78 dq 1H J 13 93 | 25 25 s 1H | 25 24 s 1H | 24 24 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CCCc1cnc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 | ir: 1 2 10 3 1 3 4 5 4 3 2 2 2 2 3 3 1 2 3 6 3 9 3 8 53 11 4 4 5 22 4 3 4 6 5 3 3 5 7 8 29 37 26 53 23 4 5 13 5 8 5 8 3 5 6 1 3 20 5 1 1 4 3 2 3 6 4 11 4 3 2 1 2 2 1 3 2 1 2 30 6 2 1 1 18 3 1 4 2 2 2 2 7 5 4 4 3 7 4 4 3 6 2 7 5 5 7 4 21 8 20 27 12 7 13 3 4 7 6 5 10 13 7 7 5 47 10 100 9 3 3 7 7 12 4 3 2 5 3 3 2 2 3 4 17 14 35 20 51 5 5 28 11 3 10 40 3 3 1 1 6 5 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 8 1 6 8 4 3 3 9 6 3 2 5 6 9 37 9 6 20 3 3 1 1 2 2 1 1 2 2 1 1 1 2 3 4 5 6 5 4 5 9 28 51 35 8 7 5 3 4 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 98 97 tt 1H J 9 55 | 83 82 dt 1H J 9 18 | 82 81 t 1H J 61 | 81 80 dt 1H J 9 17 | 33 32 d 2H J 62 | 30 30 ddd 2H J 10 82 93 | 27 26 td 2H J 55 89 | 21 20 ddd 3H J 51 58 109 | 18 17 dt 3H J 57 130 | 16 15 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C1=CC(=O)OC1 | ir: 5 2 2 3 1 11 5 9 6 2 0 1 1 1 1 4 2 0 2 2 1 1 0 1 2 0 1 1 1 1 2 3 7 23 4 5 3 7 4 4 5 2 30 27 5 5 2 3 3 4 5 5 4 2 4 4 11 4 6 5 2 1 1 1 1 1 2 3 8 3 2 1 12 4 2 3 5 6 3 0 2 1 1 0 1 2 2 2 10 8 2 5 5 9 11 2 1 1 1 2 3 4 6 3 4 2 2 3 5 8 4 15 2 2 1 1 10 3 2 3 1 2 8 6 4 2 1 2 1 1 1 2 2 1 2 1 1 15 10 4 2 15 2 2 4 6 10 7 3 2 2 5 6 1 1 1 1 1 4 41 7 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 2 1 1 1 2 2 1 8 11 16 100 21 10 14 8 2 2 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; 1HNMR: 86 85 m 1H | 77 76 q 1H J 8 | 76 75 dd 1H J 15 66 | 74 73 ddd 1H J 14 65 75 | 73 72 dt 2H J 9 77 | 72 71 td 1H J 15 72 | 71 71 m 2H | 57 56 t 1H J 9 | 55 54 q 2H J 9 | 48 48 d 2H J 10 | 36 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc5ccccc5c4)OCCO3)[C@H](O)C[C@@H]2O1 | ir: 4 2 7 2 1 4 3 2 3 3 5 31 7 5 5 5 18 14 9 8 19 5 5 9 8 6 3 4 6 6 4 2 5 5 4 2 2 4 4 1 4 3 13 4 2 4 4 1 2 4 3 2 4 18 23 16 4 8 9 1 13 16 12 39 11 6 8 14 23 5 15 8 4 7 3 28 11 12 10 5 7 6 3 6 8 7 4 19 20 16 17 8 7 6 4 4 13 16 7 4 9 29 4 21 25 19 10 19 11 6 5 6 8 27 6 3 4 4 3 4 7 5 6 7 7 13 3 7 7 5 8 3 14 6 11 28 7 4 3 3 3 2 3 2 11 41 26 6 4 2 1 4 14 15 2 4 10 18 4 4 2 1 3 4 2 1 1 3 2 0 1 3 1 0 2 2 1 0 1 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 1 1 3 1 0 1 2 1 0 1 3 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 3 2 3 4 4 4 10 5 10 8 10 14 9 14 11 13 14 23 25 12 40 59 59 13 7 11 8 36 44 100 31 19 10 8 8 4 5 3 3 4 4 3 6 3 4 4 5 5 5 4 4 6 3 4 3 3 2 3 3 2 1 2 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 77 77 m 2H | 76 76 dt 1H J 18 79 | 75 74 m 2H | 70 69 m 2H | 57 56 m 2H | 51 50 dtq 1H J 14 30 45 | 45 44 d 2H J 8 | 43 42 dddd 1H J 18 36 67 103 | 40 39 m 2H | 39 38 m 2H | 29 29 dtt 1H J 16 42 73 | 28 27 m 2H | 27 26 m 1H | 25 24 dd 1H J 58 158 | 23 22 m 1H | 20 19 ddd 1H J 49 66 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Oc1ccccc1C=CCCl | ir: 10 9 2 4 3 3 6 4 3 3 1 2 3 1 1 1 1 1 1 0 0 1 1 0 0 1 2 2 3 4 3 1 1 1 1 1 1 3 2 1 3 7 100 25 4 2 2 3 2 2 1 2 1 1 2 1 1 0 1 1 0 0 1 2 3 2 1 2 2 2 2 4 7 5 10 4 13 2 5 2 1 1 2 3 1 0 1 0 1 0 1 1 2 4 3 9 8 1 0 0 2 4 7 4 1 3 3 2 1 2 4 6 5 12 6 8 2 6 3 11 3 3 3 1 1 2 3 2 7 8 2 1 1 1 2 1 5 29 9 5 14 21 7 5 1 8 24 32 26 31 7 5 2 0 1 1 1 0 2 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 2 2 2 3 5 8 8 14 26 10 30 57 4 5 1 1 2 1 1 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 74 m 2H | 74 73 dd 1H J 12 84 | 72 71 td 1H J 12 76 | 69 69 m 1H | 62 61 dt 1H J 16 154 | 43 42 q 2H J 65 | 42 42 t 2H J 15 | 13 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ncn2c1CN(C)C(=O)c1ccccc1-2 | ir: 2 2 2 1 1 1 2 1 2 2 1 2 4 2 6 6 1 2 2 2 2 1 0 1 1 2 2 1 1 1 1 1 1 1 1 1 1 0 1 4 8 9 5 9 23 13 3 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 6 7 2 2 1 2 2 3 2 2 6 19 7 14 12 5 4 4 2 2 1 1 1 2 3 4 1 2 2 2 2 1 1 1 1 3 8 6 3 1 1 1 1 1 1 1 1 1 1 3 6 1 1 1 3 3 5 5 3 1 2 4 2 3 4 2 4 5 2 2 5 8 2 2 2 1 2 1 8 6 3 1 1 0 0 1 1 1 6 5 1 3 3 1 1 1 2 2 1 0 1 2 10 7 1 0 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 2 1 1 1 1 1 1 2 3 4 1 2 3 4 7 6 7 21 26 48 40 9 2 1 0 1 1 1 1 1 0 1 1 0 100 71 1 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 15 73 | 77 76 dd 1H J 15 84 | 76 75 ddd 1H J 16 71 84 | 74 73 m 2H | 48 48 s 2H | 34 34 s 1H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC/C=C/c1c(C(C)C)nn2c(Cl)ccc2c1-c1ccc(F)cc1 | ir: 1 1 1 2 2 1 3 1 2 2 3 1 3 14 5 2 1 2 2 4 2 2 1 1 1 2 6 4 2 1 1 1 1 2 2 3 6 9 3 3 2 3 3 2 2 1 2 3 4 6 2 2 2 0 7 82 13 33 34 16 6 3 2 2 3 7 6 1 6 3 12 3 5 3 10 15 9 15 4 9 6 4 3 2 2 5 8 2 2 1 1 1 1 1 2 5 19 2 1 1 1 3 1 3 4 3 4 11 3 10 1 2 1 2 1 2 2 5 6 4 4 4 5 7 4 3 11 3 23 13 3 2 3 2 2 23 2 2 2 15 2 2 1 2 6 76 8 4 3 3 3 1 8 1 1 1 4 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 1 2 1 1 2 3 5 4 4 6 6 23 25 9 100 17 81 10 6 10 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 m 2H | 73 72 m 3H | 64 64 d 1H J 64 | 62 61 dt 1H J 49 150 | 59 59 d 1H J 64 | 41 41 dd 2H J 13 49 | 33 33 s 2H | 31 29 hept 1H J 61 | 12 12 d 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N[C@@H](CS)C(=O)O | ir: 1 1 1 2 2 2 2 2 1 3 3 5 19 9 4 6 7 5 5 8 18 61 33 8 6 6 2 4 2 4 7 16 6 16 18 7 4 4 8 2 2 1 2 2 3 1 11 9 3 7 20 1 2 2 1 1 1 1 4 2 2 2 1 1 2 3 2 3 3 23 5 1 4 3 3 1 7 6 14 100 12 1 7 3 2 1 3 4 1 1 3 3 0 1 2 3 2 1 4 1 0 1 1 2 3 4 3 2 2 1 1 2 3 3 9 2 3 6 10 11 3 5 4 3 6 13 7 2 2 2 2 1 0 2 2 1 1 1 2 7 2 4 9 86 9 60 40 8 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 4 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 2 4 6 3 4 8 5 6 1 2 1 1 1 1 1 1 1 0 31 89 3 1 1 1 1 1 1 1 3 5 6 4 10 10 19 8 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 d 1H J 84 | 45 45 dt 1H J 48 84 | 30 30 ddd 1H J 48 67 124 | 28 27 ddd 1H J 48 67 125 | 20 20 s 2H | 18 18 t 1H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]21 | ir: 15 8 4 10 20 15 2 18 13 21 29 31 18 12 9 14 14 15 6 7 8 6 3 8 10 7 14 17 14 18 28 22 13 11 6 10 7 1 3 7 6 2 6 16 11 2 5 8 6 2 4 9 5 2 4 9 5 1 7 9 7 6 11 10 11 15 28 16 11 1 8 8 3 1 6 8 3 1 6 7 4 7 15 10 37 13 11 9 5 2 8 16 16 12 13 9 6 10 14 41 9 9 10 9 1 6 9 7 1 8 31 30 11 32 26 72 17 35 39 39 20 21 36 25 17 12 17 13 13 43 25 21 9 12 8 8 15 9 10 10 6 11 6 3 3 6 7 6 21 8 24 100 27 15 6 3 20 11 6 1 21 15 5 0 4 7 4 0 3 7 4 0 4 7 4 1 4 7 3 1 4 7 3 1 4 6 3 1 5 6 2 1 5 6 2 1 5 5 2 2 5 5 2 2 6 5 1 2 6 5 1 3 6 4 1 3 6 4 1 3 7 4 0 3 7 4 0 3 7 4 0 4 7 3 0 4 6 3 1 4 6 3 1 5 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 6 5 2 3 6 5 3 4 7 6 2 5 10 7 3 7 10 7 5 6 11 7 8 17 45 61 26 18 27 12 10 8 8 5 2 5 7 4 1 5 6 3 2 5 6 3 2 5 6 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 2 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1; 1HNMR: 76 75 s 2H | 49 49 dd 1H J 21 48 | 42 41 dd 1H J 22 112 | 40 39 m 2H | 39 38 ddd 1H J 41 59 115 | 37 36 m 2H | 25 25 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)COc2c(F)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 | ir: 1 1 2 1 1 2 3 2 3 2 2 2 3 5 5 3 2 2 2 1 1 4 4 5 27 15 14 3 3 2 2 3 2 2 3 2 1 2 2 2 4 7 2 1 1 2 1 1 2 5 7 2 1 2 1 1 1 2 1 1 2 2 3 3 2 3 3 1 2 2 2 2 2 2 2 2 2 2 11 21 3 2 1 1 1 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 7 1 1 3 2 2 1 2 3 2 2 2 3 2 3 2 2 2 2 2 4 3 4 2 9 3 2 1 1 1 1 1 5 2 1 4 2 4 8 12 3 3 2 1 3 8 2 2 1 2 1 1 2 3 4 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 1 2 2 1 1 1 1 1 2 2 2 5 3 2 1 2 2 2 6 2 1 2 2 4 100 6 0 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 42 42 s 2H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)ON1CC(NC(=O)Cc2ccccc2)C1=O | ir: 4 1 1 1 1 4 1 1 3 2 0 1 1 2 5 5 6 3 3 8 8 4 2 3 8 7 8 15 11 10 9 17 19 19 21 24 11 7 5 21 26 5 2 0 8 19 4 3 4 3 2 5 10 11 2 4 5 1 1 1 1 3 1 2 2 2 6 10 13 7 1 1 3 3 2 1 1 4 2 1 2 2 1 1 1 3 2 1 2 5 2 3 3 6 4 2 1 2 2 1 4 10 3 1 0 1 1 1 1 1 1 1 1 1 2 1 2 2 3 2 14 10 5 10 13 20 8 2 3 5 34 28 7 8 9 25 8 0 1 3 3 2 17 17 45 17 100 53 53 5 4 52 61 2 1 2 1 0 1 4 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 2 1 1 1 1 4 4 4 2 3 2 4 8 2 16 9 5 12 62 20 10 4 3 3 2 1 1 1 1 1 0 0 1 1 1 1 1 2 2 3 7 14 33 13 7 3 1 1 1 0 0 1 1 1 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 2H | 73 72 m 1H | 72 71 ddt 2H J 10 17 72 | 71 70 d 1H J 75 | 48 48 dt 1H J 35 73 | 41 40 dd 1H J 35 115 | 38 37 dd 1H J 35 114 | 35 34 m 2H | 22 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1csc2ccc(C)cc12 | ir: 7 3 0 4 7 8 6 5 6 3 2 4 5 2 0 4 5 2 1 4 10 5 1 4 5 2 1 8 7 7 14 31 6 3 2 5 9 20 3 4 4 1 2 5 4 1 2 7 4 1 3 6 7 53 13 7 4 2 17 30 4 0 3 6 5 3 5 25 4 1 6 20 10 3 7 5 2 1 4 5 2 2 4 5 2 2 4 4 2 4 12 8 2 3 5 7 23 23 5 4 1 3 5 3 1 3 6 8 2 4 7 16 2 3 9 5 1 5 16 13 6 9 17 100 10 10 16 6 9 20 13 3 1 4 5 2 4 5 13 2 2 5 4 1 4 19 14 11 11 6 5 2 4 6 21 4 3 5 4 0 3 7 7 17 4 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 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 4 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 3 8 5 4 2 3 6 4 2 4 6 4 6 8 21 16 16 17 39 27 41 58 14 10 5 5 7 4 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 3 1 3 4 2 1 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 2 4 3 1 3 4 3 1 3 4 3 1; 1HNMR: 79 79 s 1H | 78 78 d 1H J 26 | 77 76 d 1H J 77 | 73 73 ddd 1H J 9 24 81 | 27 27 s 3H | 24 24 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON=C1CCC(C)(C)c2cc(C)c(Br)cc21 | ir: 3 5 4 2 1 1 1 2 6 6 10 21 19 7 3 5 3 1 1 1 1 1 1 1 8 2 1 1 3 3 1 0 1 1 1 4 2 4 1 1 1 2 2 14 8 3 1 0 1 1 1 0 1 1 1 1 6 1 2 1 3 9 3 3 12 14 8 21 17 5 18 20 4 3 1 1 2 2 0 0 1 1 0 0 1 1 0 1 1 4 2 2 5 3 7 7 11 3 4 2 2 1 1 1 1 0 1 1 1 1 0 7 9 4 9 8 8 10 6 10 15 4 8 10 9 2 5 16 17 12 9 8 8 1 2 3 5 34 22 3 2 2 35 4 1 1 1 1 1 0 1 3 29 4 7 26 5 1 1 1 1 0 0 8 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 5 4 1 1 2 5 5 6 3 2 2 2 6 3 11 36 15 19 100 36 2 2 3 1 0 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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: 76 76 s 1H | 73 73 d 1H J 7 | 40 40 s 3H | 30 29 m 2H | 24 24 s 3H | 20 20 m 2H | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC=CC(=O)OCC | ir: 7 16 17 32 17 31 25 22 9 4 2 5 4 1 0 1 1 1 0 1 1 0 0 1 1 0 1 7 3 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 4 7 7 1 1 1 1 4 1 4 7 7 45 28 4 3 3 3 9 31 33 22 7 1 0 1 0 1 1 0 1 2 1 1 1 1 1 0 0 1 2 1 1 2 2 1 11 33 31 11 2 1 2 6 3 7 5 7 10 12 11 6 9 3 3 3 6 2 2 2 1 0 1 1 1 0 1 1 2 48 100 36 11 2 2 1 0 0 1 1 0 1 1 1 0 0 1 1 0 25 8 6 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 1 1 1 3 3 5 2 2 2 4 2 4 2 4 4 2 2 3 17 60 66 27 9 4 2 2 2 2 2 2 2 2 1 3 2 1 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dq 1H J 59 148 | 60 59 dq 1H J 15 150 | 42 41 q 2H J 61 | 19 19 dd 3H J 16 59 | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2cccc([N+](=O)[O-])c2o1 | ir: 5 7 8 7 5 7 9 10 10 12 11 9 6 16 24 14 1 10 24 28 100 85 0 16 17 3 6 14 11 6 6 9 8 6 6 6 8 58 10 10 8 4 6 9 8 5 7 11 17 7 8 10 7 5 7 9 7 4 7 9 7 5 7 9 7 6 8 9 7 5 8 9 7 5 12 13 14 22 23 9 6 9 10 8 11 10 33 20 11 8 9 7 7 7 8 7 6 7 10 9 10 8 7 7 8 9 7 13 10 7 9 7 4 7 10 6 7 23 5 7 7 8 9 10 8 12 7 7 6 7 7 7 6 7 8 10 7 8 10 8 8 7 7 7 7 7 7 11 13 32 10 10 6 7 7 6 8 9 11 8 7 8 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 8 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 7 7 7 6 7 8 7 7 12 16 18 18 10 8 9 7 8 9 21 30 11 7 7 7 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6; 1HNMR: 82 81 dd 1H J 12 102 | 79 79 ddd 1H J 12 22 93 | 79 78 d 1H J 21 | 75 75 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)CNC(=O)OC(C)(C)C | ir: 26 10 18 5 1 2 2 3 5 12 26 14 7 7 13 2 1 5 3 2 2 2 1 1 1 1 2 4 7 13 36 31 13 16 4 5 4 21 6 2 2 2 1 2 1 3 3 2 1 1 1 1 1 1 2 2 3 2 1 1 4 1 4 1 1 0 4 2 3 3 10 4 3 3 2 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 2 1 2 2 4 4 11 12 4 1 1 1 1 1 1 1 1 3 3 1 1 2 3 3 13 7 4 14 11 15 20 6 1 75 79 61 12 10 17 18 9 1 0 3 5 3 0 9 75 100 16 7 9 15 57 11 14 13 84 0 0 1 2 0 1 2 1 0 1 1 1 0 0 1 1 0 1 1 0 1 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 8 4 3 2 3 2 6 3 1 2 3 3 1 9 18 36 21 3 1 2 2 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 6 7 88 35 30 6 3 5 2 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 59 59 t 1H J 59 | 41 41 d 2H J 59 | 22 22 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. |
NCC1(F)CCNC1 | ir: 4 2 9 1 1 1 2 1 1 2 1 2 3 3 3 4 10 12 6 7 3 6 5 1 1 1 3 2 3 4 4 4 2 7 11 3 4 8 9 5 6 7 7 6 16 12 12 9 12 16 6 3 7 4 21 23 20 15 60 72 71 13 37 100 36 10 20 25 35 28 61 35 75 23 10 1 6 5 14 10 6 9 7 3 6 7 10 3 9 5 3 1 4 3 1 1 3 3 6 2 4 5 1 10 92 42 65 31 21 11 15 19 67 47 29 24 24 14 8 6 21 37 25 40 32 34 31 54 50 33 7 6 9 27 49 55 37 7 6 3 3 2 1 2 2 2 2 2 2 1 2 1 1 0 1 1 2 1 2 2 1 0 1 1 1 1 1 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 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 2 2 2 3 4 3 7 3 4 2 1 2 1 3 8 11 22 2 0 3 4 2 1 2 6 3 5 6 8 9 9 31 47 50 42 31 23 73 73 36 27 15 7 4 4 4 2 3 1 1 1 2 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 33 32 m 1H | 32 32 ddd 1H J 17 31 61 | 32 31 ddt 1H J 69 130 139 | 31 30 m 1H | 29 28 m 2H | 28 27 dtt 1H J 31 47 131 | 23 22 dddd 1H J 30 49 143 155 | 20 19 dddd 1H J 32 50 142 154 | 17 16 td 2H J 41 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C12CCC(O)(CC1)C2 | ir: 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 2 1 7 3 1 14 5 2 2 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 3 5 6 6 5 4 1 2 2 1 2 2 3 1 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 1 1 2 1 1 0 0 1 0 0 0 0 0 0 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 1 7 2 0 1 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 0 0 1 0 0 2 2 0 0 0 0 0 0 0 4 2 4 10 100 30 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 32 32 s 1H | 21 20 ddd 2H J 37 55 134 | 21 21 s 2H | 19 19 ddd 2H J 41 59 139 | 19 18 ddd 2H J 40 58 134 | 17 16 ddd 2H J 40 59 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(Br)c2cc(Cl)ccc2[nH]c1=O | ir: 1 11 1 1 3 6 5 2 1 4 4 1 1 4 5 6 3 1 0 1 1 1 0 1 1 15 17 3 21 8 1 0 8 1 1 1 3 0 1 1 1 1 7 18 15 7 17 11 8 2 1 2 6 7 26 17 2 0 1 1 2 2 1 1 1 4 8 6 4 1 0 1 1 1 1 1 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 2 2 4 4 3 5 10 25 2 1 1 0 1 2 4 6 1 4 7 3 1 4 2 3 4 6 2 4 4 1 3 3 2 1 1 1 2 3 1 0 1 1 1 5 11 3 2 8 9 2 1 11 2 1 1 1 1 1 1 25 17 8 2 28 49 18 4 3 1 1 1 15 3 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 2 1 2 2 3 1 2 4 5 3 20 46 15 3 1 1 2 2 1 1 1 1 0 0 1 1 1 1 3 3 3 4 7 3 6 26 100 18 3 2 2 1 0 0 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 25 | 76 76 d 1H J 82 | 75 74 dd 1H J 25 83 | 27 27 t 2H J 65 | 17 16 qt 2H J 63 80 | 9 9 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-c1cccc2c1OC(CN=[N+]=[N-])C2 | ir: 0 1 0 1 1 1 1 1 3 1 2 1 2 2 2 1 2 3 2 1 1 1 0 2 1 1 0 0 1 3 0 0 1 0 3 3 1 2 0 1 1 6 58 4 2 1 5 8 3 1 1 1 0 1 3 1 1 1 1 0 1 1 2 5 3 3 1 1 6 1 2 2 4 3 5 8 3 1 0 1 1 4 2 3 2 1 1 1 1 0 7 3 2 2 1 6 2 1 1 1 3 2 1 1 1 1 1 1 1 2 1 0 0 0 0 0 1 1 2 1 0 0 1 1 0 1 1 1 1 1 1 1 5 11 3 3 7 6 4 14 2 1 3 2 1 2 6 32 7 6 1 1 0 0 4 0 1 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 1 1 3 1 2 6 4 9 100 29 11 1 3 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 1H | 73 72 m 4H | 72 72 ddt 1H J 9 17 81 | 71 70 m 1H | 42 41 tt 1H J 35 46 | 40 39 s 2H | 37 36 dd 1H J 35 108 | 34 34 dd 1H J 35 108 | 33 32 ddd 1H J 8 45 145 | 32 31 ddd 1H J 8 45 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CSc1csc(NC(=O)c2cn(CC3CC3)c3cc(F)ccc23)n1 | ir: 7 5 7 5 3 3 2 2 3 2 2 2 1 6 2 2 3 4 4 7 1 2 3 2 2 2 4 3 2 3 3 8 7 12 13 9 10 8 5 3 5 22 10 6 3 8 4 5 2 7 4 1 3 4 6 17 37 19 5 2 2 3 3 1 2 7 16 19 9 8 3 1 3 3 6 6 5 7 7 6 12 5 3 5 12 6 9 5 4 6 3 4 5 6 7 3 6 8 15 4 20 6 6 8 4 2 3 3 13 5 8 2 2 1 2 4 14 6 11 4 10 5 1 6 10 6 3 2 3 5 17 5 4 4 10 8 11 24 19 9 8 6 10 8 5 8 6 4 3 5 18 4 6 4 1 1 3 15 2 3 2 0 1 2 1 0 2 2 1 0 1 2 1 0 2 6 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 5 7 3 3 2 2 5 22 11 7 25 14 28 58 34 16 12 6 9 3 100 16 8 6 1 3 3 3 4 1 2 2 1 1 2 3 4 26 11 21 3 2 3 2 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 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: 79 78 dd 1H J 49 78 | 78 77 d 1H J 9 | 72 71 ddd 1H J 20 79 101 | 70 70 dd 1H J 22 121 | 70 70 s 1H | 40 40 dd 2H J 8 41 | 40 39 s 2H | 15 14 pt 1H J 42 56 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1CNC(=O)N1CCC(Oc2ccc(F)cc2)CC1 | ir: 2 6 4 6 3 8 5 5 7 4 4 2 2 5 3 4 1 3 3 0 6 13 8 5 12 4 2 1 4 8 6 3 2 8 3 8 15 21 16 49 27 67 82 32 19 5 2 1 3 4 2 2 6 17 54 77 37 8 4 4 1 1 1 2 1 1 2 3 11 8 6 3 2 4 5 2 3 2 3 2 1 1 2 2 3 4 8 5 2 5 16 13 5 3 1 2 2 2 1 1 4 4 1 2 4 4 1 3 5 3 4 7 19 7 2 5 7 10 9 20 13 13 8 11 8 17 5 8 8 3 1 3 4 1 1 3 9 7 6 3 10 27 100 13 22 13 45 95 30 26 14 44 46 27 3 3 4 2 2 3 2 3 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 2 2 3 2 7 6 5 3 3 2 3 5 14 15 10 32 27 82 21 3 2 3 6 1 1 1 2 2 1 1 2 2 1 3 4 4 9 10 7 10 14 44 34 40 5 2 2 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 1; 1HNMR: 72 71 m 4H | 70 70 tt 2H J 15 88 | 69 68 m 2H | 63 62 t 1H J 62 | 45 44 m 3H | 37 36 ddd 2H J 57 84 128 | 34 33 ddd 2H J 57 84 130 | 24 23 d 3H J 7 | 22 21 dddd 2H J 45 57 84 130 | 20 19 dddd 2H J 45 57 84 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(OCC)C(OC(C)=O)C(=O)O | ir: 2 2 2 2 4 3 2 2 3 2 2 8 6 7 9 8 6 5 12 7 52 19 5 3 2 13 18 4 3 2 2 2 2 3 6 18 3 3 4 7 8 2 2 2 2 2 2 2 2 4 2 2 3 3 2 2 4 3 3 2 2 4 2 2 2 3 6 5 3 8 3 2 9 13 11 4 7 20 15 18 15 17 5 5 6 5 3 3 1 2 2 2 1 3 6 3 2 2 2 2 3 10 4 2 2 2 2 2 2 2 2 2 2 7 4 3 3 4 2 3 3 7 10 7 3 3 2 3 4 3 3 2 2 2 2 2 2 2 2 2 2 2 8 40 10 4 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 3 2 3 2 2 3 7 1 3 6 5 2 2 2 2 1 2 3 2 0 3 7 100 60 2 0 2 3 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 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; 1HNMR: 54 53 d 1H J 113 | 42 40 m 5H | 21 21 s 3H | 13 13 td 7H J 7 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1ccccc1)OCCc1ccccc1 | ir: 2 2 3 2 1 3 6 13 9 2 6 4 2 1 2 9 25 3 2 2 2 4 2 1 2 9 11 9 13 23 47 28 11 10 10 12 10 11 12 65 41 23 5 6 7 5 7 9 8 7 5 12 6 4 1 1 1 1 1 0 1 1 2 4 5 5 5 6 12 15 4 2 1 2 1 2 5 5 5 2 2 1 0 0 1 2 1 0 19 20 4 4 2 2 1 2 5 20 22 3 0 4 12 14 5 1 1 1 2 2 2 3 3 2 6 2 4 6 7 9 6 5 1 4 2 3 3 4 5 3 0 5 6 9 18 56 6 9 5 1 4 17 46 88 42 53 9 3 1 4 4 10 20 4 2 1 1 1 3 4 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 4 4 10 11 4 4 2 2 3 9 13 21 22 36 100 40 8 7 3 2 7 4 3 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 m 8H | 72 71 ddq 2H J 10 28 61 | 43 42 t 2H J 60 | 37 36 d 2H J 9 | 29 29 tt 2H J 9 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)Oc1ccc(Oc2ccc3ccccc3n2)cc1 | ir: 1 1 2 1 1 1 0 2 3 2 3 3 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 4 1 1 1 1 1 1 1 0 1 1 1 5 4 8 31 7 4 1 3 13 6 2 1 1 7 30 25 16 7 7 13 2 1 1 4 1 1 0 1 1 1 6 6 4 2 2 7 3 2 1 3 5 1 1 1 1 1 1 2 4 3 2 2 1 1 1 1 1 7 3 1 1 1 0 1 1 5 3 3 1 1 2 2 2 1 1 1 1 0 1 2 2 1 1 2 2 2 2 2 1 1 2 1 1 1 2 6 15 7 4 2 1 1 1 1 9 17 2 2 5 27 11 1 2 9 3 4 8 24 4 2 0 1 1 1 0 0 7 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 0 1 1 0 1 1 2 3 1 4 3 7 19 100 32 17 5 1 3 1 1 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 d 1H J 80 | 80 80 dd 1H J 11 79 | 79 79 m 1H | 79 78 td 1H J 12 79 | 76 75 td 1H J 15 80 | 70 70 m 2H | 69 69 m 2H | 68 68 d 1H J 81 | 49 49 q 1H J 62 | 38 37 s 2H | 15 15 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccc(-c2ccc(C(=O)O)cc2)s1)N1CCOCC1 | ir: 2 3 2 1 2 1 3 4 1 3 2 4 2 10 11 3 5 9 9 14 25 44 61 11 5 4 0 2 7 2 3 1 2 1 1 1 1 2 1 1 1 2 1 3 1 1 0 1 1 1 1 2 3 4 12 100 6 2 4 12 5 13 2 4 1 1 2 2 1 0 4 2 2 11 6 25 22 9 23 32 6 5 12 3 2 4 5 7 5 6 14 1 5 1 1 1 0 4 11 3 4 1 0 0 0 0 1 1 0 1 7 4 1 3 4 35 16 5 4 2 2 4 2 4 6 5 3 2 2 2 1 1 2 3 1 1 1 0 0 1 1 1 17 6 7 4 3 15 3 3 3 7 5 1 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 2 3 7 1 7 35 20 16 18 8 3 2 1 0 5 40 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 m 2H | 79 78 m 2H | 73 73 d 1H J 71 | 70 69 d 1H J 72 | 38 37 m 1H | 37 36 m 4H | 29 29 ddd 2H J 33 55 125 | 28 27 ddd 2H J 32 53 125 | 14 14 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)Cc1cc2c(o1)CCN(CCCCCCc1ccccc1)C2=O | ir: 8 6 2 5 6 5 2 3 3 3 6 3 3 3 2 2 6 2 2 2 2 1 2 3 2 2 2 2 4 8 15 6 5 3 2 3 5 7 11 41 26 20 9 6 13 26 32 5 6 2 2 4 4 1 5 5 2 2 8 7 4 5 2 5 22 8 6 10 2 5 4 3 3 2 6 3 4 6 8 4 2 2 4 4 6 18 6 3 2 14 6 6 14 20 7 3 5 6 14 9 4 8 5 5 2 3 3 4 6 7 3 4 2 3 8 7 2 4 5 4 3 11 18 15 5 4 12 7 4 9 7 7 3 7 14 25 43 9 5 11 24 7 17 9 5 3 3 2 2 2 3 2 4 79 67 7 3 0 100 8 1 4 2 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 3 6 6 7 3 7 4 4 2 2 4 4 19 7 18 23 18 19 9 6 3 2 2 3 2 2 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 73 72 m 3H | 72 71 ddt 2H J 9 17 78 | 65 64 d 1H J 9 | 42 41 d 2H J 7 | 37 36 m 2H | 34 34 t 2H J 61 | 29 29 m 2H | 28 27 s 5H | 26 26 tt 2H J 9 80 | 17 16 m 4H | 14 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Oc2ccc(-n3ccn(C)c3=O)cc2)cc1Cl | ir: 1 1 2 1 3 1 1 0 1 1 2 2 3 2 2 3 8 8 3 2 1 1 1 1 0 2 1 1 1 1 1 0 2 3 3 4 23 100 33 9 2 3 1 1 2 2 1 0 1 2 2 0 6 22 14 24 29 3 9 1 2 1 1 1 2 4 5 24 14 20 3 1 2 2 2 0 1 6 2 1 1 1 1 1 1 1 5 8 5 1 1 3 4 13 22 2 5 31 10 2 4 4 47 2 2 1 1 1 1 2 7 7 11 2 0 1 1 1 1 1 1 1 1 2 1 3 6 2 2 1 1 1 3 1 2 15 1 1 0 1 6 5 2 1 4 12 11 8 19 28 12 15 29 42 7 12 13 18 6 5 4 10 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 3 1 1 2 1 0 1 2 1 1 3 4 5 6 11 14 45 96 44 20 14 24 9 10 7 8 5 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 78 78 d 1H J 68 | 74 73 m 2H | 72 71 dq 1H J 11 84 | 71 70 dq 1H J 11 68 | 69 69 m 2H | 69 69 d 1H J 12 | 68 67 dd 1H J 22 84 | 34 34 d 3H J 10 | 23 23 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)c1ccc(OCCOCCO)cc1 | ir: 5 5 7 4 2 3 2 4 2 1 5 4 3 2 3 3 3 1 2 5 9 3 4 13 4 3 3 2 3 1 3 2 2 5 8 3 4 7 3 2 2 1 2 4 3 3 5 71 13 11 7 2 11 4 6 6 24 4 5 2 1 3 2 1 1 6 3 9 8 9 3 3 5 2 2 1 2 5 1 2 2 2 4 3 7 10 56 24 13 8 4 7 16 5 4 7 3 2 1 1 1 1 0 1 1 2 1 2 2 4 2 3 4 2 2 2 3 6 4 2 4 10 21 2 3 14 3 2 1 2 1 2 16 4 1 1 1 1 2 6 11 19 4 3 1 1 1 1 3 8 35 8 5 1 1 2 1 0 1 1 1 0 3 4 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 1 3 2 2 2 3 1 2 2 2 2 9 12 11 17 41 12 10 6 6 2 9 3 100 16 2 3 3 3 1 2 1 1 0 1 1 0 0 1 1 0 0 1 0 1 0 0 0 0 0 0 1 1 0 0 1 0 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 70 70 m 2H | 41 41 t 2H J 50 | 38 37 t 2H J 50 | 37 37 m 2H | 37 36 m 2H | 34 33 q 2H J 76 | 31 30 t 1H J 64 | 12 12 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C2=NC(=O)C(C)(C)N2C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | ir: 1 1 2 1 1 2 2 2 5 36 13 5 4 6 7 1 1 5 11 4 3 5 4 4 5 8 30 40 8 4 3 4 3 3 3 1 2 5 6 2 5 6 6 4 3 4 1 2 3 2 2 0 3 6 35 65 8 12 3 2 2 1 1 2 1 3 17 17 4 5 1 0 1 1 2 2 1 3 2 4 2 2 1 3 10 8 4 4 7 2 1 1 1 2 2 1 2 6 2 1 1 3 5 2 1 2 2 1 2 2 4 2 4 5 3 3 28 13 9 17 11 11 10 6 33 13 26 14 5 8 5 3 1 2 1 1 5 23 2 2 6 2 2 6 4 9 23 25 15 10 4 43 13 5 19 4 1 1 1 1 1 5 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 2 1 1 1 1 0 1 2 1 0 2 5 6 8 8 17 14 100 26 2 5 15 7 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 74 d 1H J 20 | 74 73 m 5H | 71 71 m 2H | 41 41 p 1H J 49 | 25 25 s 3H | 15 14 s 5H | 13 12 m 2H | 11 10 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Nc1cnc2c(c1)c(-c1ccc(OC)c(F)c1)nn2C | ir: 7 8 5 4 2 7 11 12 7 4 3 3 4 4 19 11 4 2 6 8 2 4 3 3 4 6 8 5 9 8 9 7 16 20 10 8 23 27 100 29 8 4 2 2 2 2 2 2 2 1 2 3 5 3 8 3 4 13 3 3 2 8 5 10 11 17 28 13 4 12 9 2 2 2 2 3 2 2 1 1 1 2 1 1 2 3 4 8 7 6 3 2 3 2 12 2 3 2 8 2 10 4 1 3 2 8 43 7 1 2 2 2 3 3 17 10 9 16 7 4 5 4 6 3 12 16 7 3 4 4 24 13 4 7 2 2 13 3 3 3 18 12 4 12 7 10 22 81 21 41 40 13 5 2 2 5 8 1 1 2 1 0 1 5 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 2 1 2 2 6 4 4 5 3 16 32 30 11 6 6 3 1 2 1 1 2 1 1 1 1 1 1 1 2 3 3 7 7 23 96 11 18 6 4 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 97 97 s 1H | 87 86 dd 2H J 16 112 | 75 75 dd 1H J 21 98 | 74 74 dd 1H J 22 122 | 71 70 dd 1H J 47 98 | 41 41 s 3H | 39 39 s 3H | 30 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2cc(C(=O)O)c(-c3cccs3)nc2cc1OC | ir: 0 2 1 2 0 1 2 1 2 2 2 8 1 5 5 7 2 6 10 11 25 13 100 11 10 5 8 4 5 3 3 4 3 7 3 3 6 2 2 2 4 2 1 1 4 4 3 15 5 1 2 2 1 1 1 1 1 1 3 4 2 1 2 4 4 5 6 16 19 11 12 4 12 2 4 5 4 65 12 6 2 4 5 5 2 5 7 3 6 1 1 1 1 1 1 1 0 0 1 0 0 1 1 3 3 3 6 8 8 8 1 2 2 3 5 3 4 2 2 1 1 1 0 1 1 1 3 1 2 1 1 3 2 6 6 5 3 2 2 2 1 2 2 9 6 1 4 13 2 2 1 5 18 30 9 0 0 3 3 0 1 1 0 0 0 1 0 1 6 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 2 2 2 12 8 5 7 27 5 2 2 1 0 1 2 3 24 55 2 1 1 1 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 86 86 d 1H J 22 | 75 75 s 1H | 75 74 m 2H | 74 74 d 1H J 22 | 72 72 dd 1H J 49 70 | 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. |
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