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Cc1cccnc1S | ir: 2 3 3 3 3 6 4 4 3 3 3 2 2 2 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 3 2 19 9 100 10 16 5 10 71 4 25 0 2 6 4 5 3 3 3 2 3 3 3 2 3 3 3 3 4 11 4 5 3 3 3 3 3 5 3 3 2 3 2 2 2 3 2 3 3 8 4 7 4 3 3 3 3 3 2 2 3 2 2 2 3 2 2 2 3 3 3 2 5 2 2 2 3 2 2 2 3 3 2 3 4 3 2 3 4 3 1 60 5 86 6 5 3 5 3 2 2 2 2 3 3 3 3 4 3 2 1 26 5 28 4 2 2 3 3 3 3 8 5 6 3 3 4 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 2 3 2 2 2 2 2 2 3 3 15 3 16 2 3 2 2 2 2 2 2 2 2 3 2 3 3 3 3 3 3 3 3 2 3 3 3 3 2 3 3 5 8 4 5 10 9 9 3 3 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 81 81 dd 1H J 20 37 | 75 75 m 1H | 72 71 dd 1H J 37 73 | 67 67 s 1H | 24 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)n1nc(N)c2ccc(Br)cc21 | ir: 5 10 2 5 7 6 20 27 11 7 21 37 51 22 6 7 10 12 74 26 19 34 20 5 5 8 5 3 6 6 7 7 3 3 4 2 8 7 9 4 5 9 5 3 3 3 3 4 3 7 2 2 6 15 17 2 1 4 7 2 1 4 4 3 1 3 1 5 9 2 1 1 1 2 2 3 2 2 2 31 5 3 2 1 2 1 5 1 3 2 1 1 2 1 1 2 5 11 3 2 2 2 1 6 1 9 4 2 2 2 1 2 2 1 2 2 3 5 81 13 4 16 2 4 7 8 3 64 9 12 19 69 2 2 1 2 3 2 6 7 3 2 9 64 6 4 4 3 3 5 9 9 14 50 86 37 17 7 3 5 4 5 17 13 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 2 2 3 2 3 2 1 1 3 2 3 3 7 4 10 31 22 26 57 24 1 2 4 3 2 2 1 1 2 2 2 2 3 1 1 2 11 11 2 1 1 2 1 2 2 1 3 5 66 100 4 3 2 4 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 1 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 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 81 80 m 2H | 73 73 dd 1H J 22 88 | 63 63 s 2H | 16 15 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(OS(=O)(=O)C(F)(F)F)cc2c1 | ir: 24 20 16 42 30 21 9 7 37 19 15 7 4 8 15 6 3 3 2 4 2 3 3 4 38 21 53 23 33 7 4 7 7 11 3 8 8 9 4 3 2 1 1 3 3 2 5 22 6 6 7 12 7 35 53 7 8 2 2 5 39 7 4 3 1 1 3 5 20 18 69 28 20 28 7 2 3 6 8 20 3 4 0 2 18 57 13 17 4 6 4 3 0 1 3 2 9 9 100 14 1 6 49 38 2 2 4 3 2 6 12 6 41 47 28 9 1 5 11 6 8 4 5 8 8 5 5 3 1 2 3 8 1 2 3 3 3 3 2 1 3 13 5 2 16 5 2 0 1 3 3 2 6 12 6 3 3 25 24 6 7 3 2 2 2 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 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 1 1 2 1 0 2 2 1 1 2 2 0 1 2 1 1 1 2 2 2 3 3 2 1 1 3 2 2 3 2 2 2 2 6 7 10 17 58 62 95 25 10 5 3 3 2 3 3 2 3 2 1 1 2 3 3 2 4 3 11 14 13 11 42 67 62 9 8 4 3 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 94 94 s 1H | 82 82 t 1H J 21 | 80 79 dd 1H J 22 79 | 76 75 d 1H J 79 | 66 66 q 1H J 16 | 65 65 d 1H J 23 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(C=CC=Cc1ccccc1)NCCCBr | ir: 1 4 7 2 2 2 3 2 1 3 4 1 1 3 3 2 1 3 4 2 1 5 8 11 14 24 0 4 4 27 24 7 4 1 4 4 6 6 5 8 13 42 17 4 2 3 2 2 4 5 7 5 61 27 5 4 4 0 1 2 2 1 1 1 4 2 2 3 2 17 4 2 2 5 0 41 27 11 9 4 0 0 2 2 5 1 3 3 1 1 3 5 2 1 3 3 3 2 3 4 16 11 4 2 4 3 2 12 3 3 3 3 4 5 4 2 1 4 7 4 5 4 6 6 7 8 5 3 3 5 18 21 25 5 10 7 8 4 3 5 4 21 16 56 25 76 25 25 17 3 3 2 3 3 43 1 1 3 2 9 4 2 1 1 1 2 1 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 3 5 3 3 4 4 2 2 3 5 6 11 10 49 45 100 21 12 15 7 2 1 3 3 2 1 2 2 1 1 3 2 2 2 3 5 6 8 40 37 15 15 13 5 3 3 2 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 74 74 m 1H | 74 73 m 2H | 73 72 m 3H | 71 70 t 1H J 48 | 68 67 m 2H | 60 59 m 1H | 35 34 t 2H J 45 | 33 33 q 2H J 49 | 21 20 p 2H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](SC(CO)CO)[C@](O)(Cn1cncn1)c1cc(F)ccc1F | ir: 8 8 2 5 4 5 6 6 5 6 4 8 11 4 2 3 8 3 2 3 3 4 5 5 5 3 3 3 3 4 5 12 21 11 13 4 7 9 6 5 4 7 6 8 8 5 5 7 5 5 7 7 4 4 56 7 4 3 11 5 5 11 4 18 9 22 11 13 7 6 7 7 8 13 16 6 7 5 35 9 7 3 8 4 6 10 20 28 18 22 17 15 17 27 24 9 11 10 19 34 48 15 10 28 14 23 24 8 11 10 7 3 7 3 3 6 3 4 9 15 8 16 7 13 20 21 11 5 3 10 11 6 4 5 5 3 2 4 4 3 3 3 29 3 2 4 3 1 4 32 3 2 3 48 6 4 4 2 2 2 2 3 5 2 3 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 3 2 3 3 2 2 3 3 2 2 2 3 2 2 3 2 2 2 3 3 2 3 3 3 2 2 3 4 3 3 3 4 3 5 5 5 6 9 12 8 9 7 10 27 13 18 16 33 0 38 50 41 83 60 29 23 6 12 100 13 4 5 6 3 3 4 4 2 3 3 3 3 3 4 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 81 dt 1H J 9 16 | 78 78 d 1H J 16 | 72 71 m 1H | 71 70 m 2H | 49 48 m 2H | 46 46 dd 1H J 8 147 | 38 38 ddd 2H J 38 49 106 | 37 37 q 1H J 59 | 36 35 ddd 2H J 38 49 108 | 32 32 p 1H J 38 | 30 30 t 2H J 49 | 14 13 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(NC2CCNCC2)nc1 | ir: 12 11 23 18 15 9 5 26 22 10 6 7 10 13 16 12 9 5 2 4 5 8 5 11 22 7 10 15 11 2 4 8 10 14 54 47 100 23 10 22 9 8 7 5 2 4 4 7 4 4 2 4 5 32 60 14 6 4 9 5 4 3 3 4 3 2 6 12 19 22 46 8 4 2 3 8 5 5 8 11 25 5 3 2 1 1 2 2 2 2 6 6 2 2 3 3 3 2 7 2 1 2 2 3 1 4 5 6 8 4 9 8 5 13 12 52 46 22 15 10 12 7 7 7 11 12 22 31 39 21 8 21 5 4 5 4 2 6 45 42 19 16 7 3 38 44 8 2 5 4 4 9 12 20 88 40 4 3 2 3 4 11 45 0 2 3 2 0 2 3 2 0 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 3 2 3 7 4 2 6 4 4 5 4 8 9 6 13 25 10 4 6 5 4 3 3 4 4 3 4 4 3 2 4 3 10 7 10 51 23 16 60 32 57 19 12 6 3 3 3 5 2 1 3 2 1 2 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 87 87 d 1H J 19 | 81 80 dd 1H J 19 85 | 70 69 d 1H J 85 | 58 57 d 1H J 70 | 40 39 dp 1H J 53 71 | 39 39 s 2H | 37 36 p 1H J 42 | 30 30 dddd 2H J 22 41 49 141 | 29 28 dddd 2H J 23 41 49 141 | 20 19 dtd 2H J 22 51 137 | 18 17 dtd 2H J 22 51 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(NC(=O)c2ccccc2S(C)=O)Cc2ccccc2C1 | ir: 2 2 1 1 1 1 1 1 2 1 0 0 0 0 0 0 1 2 1 4 1 1 1 2 1 0 0 1 1 1 0 1 2 5 2 9 1 3 2 2 6 100 23 8 5 3 1 0 2 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 1 1 3 0 0 0 0 2 1 0 3 3 0 0 0 1 1 1 1 4 4 4 1 1 0 2 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 6 8 3 3 3 2 7 2 1 3 1 1 0 2 1 4 3 3 2 2 1 1 1 11 6 6 3 17 2 1 1 1 6 16 21 23 4 11 1 6 1 0 0 0 0 1 2 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 2 0 1 1 1 2 5 4 12 11 12 10 19 5 2 1 0 0 1 1 0 1 0 1 0 0 0 0 0 0 1 1 1 1 4 77 12 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; 1HNMR: 80 80 s 1H | 79 78 ddd 2H J 15 76 173 | 77 77 td 1H J 15 73 | 75 74 m 1H | 73 72 m 4H | 42 41 q 2H J 61 | 35 34 dd 2H J 8 151 | 32 32 dd 2H J 8 151 | 28 27 s 2H | 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. |
Fc1cc2ncc(NC[C@@H]3CCCCN3)nc2cc1F | ir: 0 0 1 2 0 4 6 4 4 7 6 4 4 3 2 3 3 3 18 14 2 3 3 4 11 6 8 4 4 3 8 4 4 3 4 3 1 2 3 3 2 2 3 5 10 5 2 9 8 9 7 4 3 8 2 3 1 1 3 4 7 4 1 5 9 4 4 15 33 35 4 4 5 1 2 1 1 1 1 0 1 1 1 1 3 1 0 0 1 0 1 0 1 2 5 3 2 4 1 2 1 8 3 4 2 7 5 2 2 6 2 2 2 13 11 10 10 4 12 20 7 4 6 5 6 7 2 18 6 6 9 16 5 2 1 2 8 2 1 1 2 24 4 8 12 14 33 32 9 1 7 4 5 100 6 1 1 1 2 1 1 1 1 1 0 1 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 2 1 2 1 1 1 1 1 3 5 2 3 11 33 3 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 10 20 48 12 4 5 8 17 15 27 10 6 3 1 1 2 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 79 s 1H | 78 77 dd 1H J 43 121 | 77 76 dd 1H J 43 121 | 67 66 t 1H J 62 | 39 38 ddd 1H J 51 63 148 | 37 36 ddd 1H J 51 62 148 | 30 29 dqd 1H J 27 51 62 | 29 28 m 1H | 29 28 m 1H | 27 26 ddt 1H J 34 55 130 | 18 14 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C(=O)NCc1ccnc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c1 | ir: 3 2 2 1 0 3 4 13 5 3 4 4 6 13 15 4 1 3 2 2 7 4 6 7 10 3 3 3 3 7 5 3 19 18 35 22 11 21 7 14 7 6 5 1 3 3 2 1 2 2 3 3 7 24 63 19 5 9 3 2 2 10 12 5 4 5 4 16 14 3 3 1 3 9 7 1 2 1 1 1 2 1 1 1 4 7 10 7 5 8 9 2 3 5 8 10 9 9 3 5 2 4 2 9 17 8 3 3 3 5 3 2 2 2 0 3 4 4 4 7 7 19 11 9 6 12 13 6 8 5 13 11 7 3 3 4 2 5 2 3 3 3 6 32 100 21 88 23 11 6 3 10 7 3 1 1 1 1 1 2 5 29 2 2 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 2 2 2 4 4 1 2 1 2 4 2 2 9 8 26 27 18 18 14 4 1 3 2 1 1 1 1 1 2 1 1 1 1 2 1 2 4 5 4 9 26 40 15 8 4 3 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 86 d 1H J 43 | 80 79 dt 1H J 9 21 | 75 74 ddt 1H J 9 20 40 | 73 73 m 2H | 70 69 t 1H J 49 | 69 68 m 2H | 47 47 dt 2H J 9 49 | 45 44 p 1H J 46 | 39 38 ddd 2H J 58 85 121 | 35 34 ddd 2H J 59 86 123 | 24 23 dddd 2H J 46 59 86 132 | 21 20 dddd 2H J 46 59 86 130 | 12 11 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)=CCOc1ccc2c(C)cc(=O)oc2c1C(=O)C=Cc1ccccc1 | ir: 3 2 5 9 3 2 2 4 4 3 2 2 2 3 2 3 3 2 2 2 2 2 2 4 3 3 3 2 3 5 3 2 2 3 2 3 2 2 2 3 5 18 10 11 7 2 2 2 2 1 2 3 2 3 12 3 2 2 2 2 2 1 4 7 4 6 6 13 6 6 3 4 3 3 6 4 3 4 4 4 2 7 17 2 2 2 2 2 2 1 2 3 6 2 2 2 3 3 4 3 5 3 2 2 3 2 3 3 2 3 14 7 1 3 3 8 4 2 5 2 3 2 2 2 2 2 2 3 3 5 2 3 11 4 2 12 4 6 4 2 2 4 5 7 11 16 5 2 3 3 2 3 6 8 3 1 2 5 4 0 100 9 3 3 2 2 4 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 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 3 10 7 9 21 49 23 17 12 5 4 3 3 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 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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; 1HNMR: 78 77 m 2H | 76 76 m 2H | 76 75 d 1H J 84 | 74 73 m 3H | 71 70 d 1H J 84 | 62 61 q 1H J 13 | 53 52 dtq 1H J 16 32 48 | 46 46 ddq 2H J 11 20 50 | 25 25 d 3H J 13 | 18 17 dh 3H J 12 24 | 17 17 hept 3H J 12 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2[nH]c(=O)n(C)c(=O)c21 | ir: 6 8 6 11 17 21 10 6 5 8 8 12 7 5 8 6 6 8 17 5 4 6 8 5 5 5 5 5 4 4 5 6 5 4 4 5 4 5 5 5 5 5 6 6 7 8 10 12 8 6 4 5 5 5 7 7 6 8 5 7 5 5 5 5 6 5 5 5 4 5 5 7 7 5 5 5 6 9 7 5 5 7 5 5 6 6 11 7 6 5 5 5 5 5 6 10 7 7 5 5 5 5 6 10 10 8 5 5 5 5 6 7 15 18 8 7 8 6 10 7 8 10 6 5 6 6 6 6 5 7 8 9 8 7 6 6 11 6 5 5 5 4 4 4 4 4 4 5 5 4 6 77 37 6 5 6 5 0 42 100 4 7 5 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 5 6 4 5 10 9 7 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 4 4 4 5 5 5 5 17 18 21 7 6 5 7 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 49 48 q 2H J 26 | 38 37 m 5H | 36 35 m 4H | 35 34 s 3H | 18 18 t 3H J 26 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ncc(CO)cc1Cl | ir: 1 1 1 1 1 1 2 2 3 1 2 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 0 1 1 4 7 3 5 5 2 3 2 4 8 2 3 2 1 1 1 1 1 1 2 0 0 0 1 1 1 4 2 1 1 1 2 2 1 2 1 3 4 3 2 4 1 2 1 1 1 1 2 1 2 2 4 9 5 18 28 24 18 12 8 11 6 3 4 6 5 1 1 1 0 2 2 1 0 1 1 0 0 0 1 0 1 4 2 1 0 1 2 2 2 3 3 4 3 3 7 3 1 1 1 1 0 1 3 2 1 1 1 1 0 0 1 1 4 5 1 0 0 0 0 1 2 11 3 0 0 1 1 3 1 1 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 3 4 2 4 4 2 5 5 4 5 6 6 7 9 7 6 6 7 7 5 4 3 4 9 66 89 100 24 13 7 4 3 3 2 3 2 2 4 2 4 5 4 5 5 3 2 2 3 2 2 3 2 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 dt 1H J 8 17 | 80 80 dt 1H J 9 17 | 48 48 dt 2H J 9 60 | 41 41 t 1H J 60 | 29 28 q 2H J 75 | 14 13 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC1C(=O)Oc1ccccc1 | ir: 4 3 3 2 5 4 2 3 3 3 5 2 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 0 2 2 4 2 1 3 5 6 11 41 61 13 14 11 15 7 4 3 1 2 1 1 1 1 2 1 1 1 1 1 2 2 2 2 4 6 2 4 4 20 2 0 1 2 3 5 2 2 6 7 2 1 1 1 2 2 13 9 7 5 2 1 1 1 1 1 1 3 6 4 4 6 3 3 1 1 0 1 1 1 0 1 2 3 2 3 1 2 1 1 2 1 2 6 8 2 1 1 1 1 1 1 3 4 7 6 6 7 4 7 8 8 21 32 25 22 24 11 3 3 7 8 10 4 3 2 1 1 1 5 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 1 0 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 3 12 10 11 6 28 28 100 25 14 9 3 3 3 2 0 2 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 76 tt 1H J 14 74 | 74 73 m 2H | 71 70 m 2H | 20 19 qq 1H J 15 74 | 15 14 m 2H | 13 12 td 1H J 64 73 | 10 10 dd 3H J 15 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1ccc(-c2cn3c(c2-c2ccc(Cl)cc2)CCC3)cc1 | ir: 8 8 24 5 4 5 2 3 2 2 2 3 16 5 5 13 3 2 2 5 2 2 2 1 1 4 2 3 1 4 2 2 1 3 3 1 1 1 2 2 1 2 3 2 2 2 2 5 3 4 2 1 2 3 4 69 31 10 4 0 2 5 3 13 6 12 3 1 2 7 2 3 5 6 6 3 6 9 9 11 25 11 10 39 70 54 55 27 40 31 7 4 6 28 4 4 10 8 10 5 7 11 4 3 3 3 3 5 6 3 2 5 3 7 6 15 21 100 85 26 31 5 5 11 10 4 0 2 3 1 1 2 2 1 0 2 2 2 3 7 2 1 1 3 8 4 4 6 8 4 4 3 4 1 5 4 2 1 1 2 2 0 4 4 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 2 0 2 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 2 2 0 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 0 1 2 2 1 1 2 2 1 4 3 2 2 2 4 4 0 6 7 6 55 13 3 17 6 12 2 2 1 2 2 2 1 2 2 2 1 5 14 35 28 12 21 8 37 58 9 13 9 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 80 79 m 2H | 77 76 m 2H | 74 74 m 4H | 72 72 s 2H | 71 71 t 1H J 9 | 42 42 td 2H J 18 37 | 30 29 t 2H J 59 | 23 22 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(CC(=O)Nc1cc(C(=O)OC)ccc1C(C)(C)C)c1ccc(CO)cc1OC | ir: 11 8 6 8 12 5 13 6 4 6 7 5 3 7 6 6 6 7 9 13 15 18 6 5 6 9 15 8 4 5 5 6 6 15 15 15 9 8 9 10 9 9 7 9 6 6 6 6 7 5 6 8 12 17 41 0 7 6 7 3 4 7 8 5 12 9 5 6 12 13 7 7 5 8 4 5 5 5 4 4 5 6 9 6 9 33 36 15 17 11 6 6 6 8 9 8 8 6 8 7 8 7 10 5 5 5 5 6 9 13 18 6 6 6 8 7 29 12 8 10 9 9 8 5 9 7 9 8 9 7 5 6 12 7 5 5 6 7 27 20 9 6 6 49 100 8 11 66 12 4 15 50 12 5 11 12 10 37 7 4 4 4 10 5 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 5 5 5 5 6 6 9 8 7 6 7 5 6 6 15 24 17 28 65 19 15 8 6 6 6 6 37 8 4 4 3 4 4 4 4 6 5 5 5 7 7 18 22 60 13 4 4 5 5 3 4 4 4 3 3 4 4 3 4 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 88 87 s 1H | 81 81 d 1H J 21 | 77 76 dd 1H J 22 86 | 74 73 d 1H J 85 | 72 71 dd 1H J 7 87 | 71 70 ddt 1H J 9 18 86 | 69 68 dt 1H J 8 17 | 46 46 dt 2H J 9 57 | 39 39 s 2H | 38 38 s 2H | 33 32 dtd 1H J 70 79 88 | 28 27 m 2H | 26 25 dd 1H J 81 164 | 19 18 dtd 1H J 71 80 135 | 16 14 m 2H | 14 13 m 1H | 14 12 m 4H | 13 13 s 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOC(=O)/C=C(/C)NC | ir: 2 4 7 10 9 5 3 2 3 4 3 2 2 3 3 3 4 2 3 2 3 3 2 2 1 3 5 7 15 29 26 15 16 20 25 20 6 9 4 3 4 4 3 2 2 3 2 1 2 2 2 1 1 2 1 0 1 2 1 1 1 2 1 1 3 5 2 4 4 5 6 4 4 2 3 3 9 14 30 10 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 6 8 5 7 17 13 7 5 2 1 3 6 2 1 2 5 4 2 4 12 9 15 11 11 4 5 5 2 3 5 4 4 2 1 1 2 1 2 2 2 2 3 5 11 22 59 40 37 11 3 3 3 0 1 2 2 0 5 94 100 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 1 2 2 1 2 2 3 3 4 12 15 15 6 2 2 2 2 2 2 1 1 2 1 1 1 1 1 1 2 1 3 3 4 36 36 73 66 34 29 20 27 15 6 3 2 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 59 58 q 1H J 53 | 46 45 q 1H J 13 | 41 41 t 2H J 52 | 28 28 d 3H J 53 | 21 21 d 3H J 13 | 17 16 qt 2H J 52 79 | 9 8 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCCCS(=O)c1ccc(N(C)Cc2ccc(Cl)cc2)cc1 | ir: 2 2 5 3 1 2 3 2 3 3 11 2 0 2 2 2 2 2 2 1 0 1 1 1 1 3 4 2 1 1 1 0 1 3 2 2 3 2 2 3 1 2 2 1 2 2 3 2 2 5 3 2 4 8 40 16 11 5 4 2 2 3 3 2 1 2 2 1 3 6 1 1 1 2 1 2 1 2 1 1 1 2 11 2 3 5 4 1 3 1 3 3 4 5 5 6 4 4 5 3 3 4 2 6 3 4 1 1 2 1 2 7 6 4 4 3 3 4 2 8 7 3 4 6 2 1 2 2 2 2 2 3 2 1 1 2 3 1 2 2 2 2 2 5 19 6 12 11 10 7 3 2 20 2 2 2 1 0 1 2 1 0 5 1 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 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 2 1 1 2 2 2 2 2 1 1 1 2 4 8 10 6 17 100 8 7 3 4 2 3 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 m 2H | 73 73 m 2H | 73 72 dt 2H J 9 81 | 69 68 m 2H | 45 45 d 2H J 9 | 37 36 s 2H | 30 30 s 2H | 30 29 t 2H J 83 | 23 22 m 2H | 19 18 tt 2H J 67 83 | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCCOc1ccc2[nH]c(=O)cnc2c1 | ir: 3 8 3 5 2 2 3 5 4 3 2 2 2 4 3 6 5 13 30 19 17 43 32 18 14 4 6 5 3 3 2 3 12 36 7 2 2 1 1 2 2 3 1 2 2 2 2 2 2 2 1 1 2 6 16 19 6 0 1 2 1 0 1 4 5 3 8 10 7 3 5 6 2 1 1 3 2 5 10 11 4 3 5 3 2 2 3 2 6 1 2 2 5 3 2 6 5 7 12 3 2 1 2 4 2 1 2 2 1 1 3 5 1 3 2 4 1 4 3 3 4 2 3 3 6 6 3 1 1 2 3 1 1 1 1 2 1 2 2 2 4 10 13 19 12 7 3 1 1 2 1 1 4 37 8 1 1 2 2 13 10 2 1 0 1 3 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 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 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 2 3 5 4 12 16 14 3 3 3 2 1 4 8 100 18 19 2 2 1 1 1 1 1 1 1 1 11 15 7 16 9 9 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 82 82 s 1H | 74 73 d 1H J 83 | 69 69 dd 1H J 21 83 | 68 67 d 1H J 22 | 41 40 t 3H J 62 | 26 25 t 2H J 93 | 22 21 tt 3H J 61 92 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1ccc2c(c1)C(Cc1ccccc1)CO2 | ir: 2 4 2 4 1 3 2 2 3 5 7 5 4 2 1 1 1 2 2 2 2 2 1 2 1 2 1 2 3 5 6 25 10 4 8 4 7 3 7 25 24 10 4 2 3 3 5 4 2 3 4 6 3 9 25 1 1 1 1 1 3 2 4 3 4 5 6 7 8 10 4 5 7 5 2 3 4 6 2 3 7 12 15 15 43 55 52 20 18 8 15 12 2 3 2 2 2 12 6 3 3 1 1 1 1 2 2 2 1 1 1 1 1 1 1 3 1 2 3 3 3 7 5 8 7 3 3 2 6 2 2 2 5 2 2 16 5 3 3 2 1 6 16 23 9 4 5 1 1 6 5 3 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 5 4 3 2 3 2 3 8 9 3 16 100 30 20 6 0 3 4 5 73 21 5 3 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 2H | 73 72 m 1H | 72 71 m 4H | 70 69 m 1H | 46 46 dt 2H J 9 56 | 44 43 dd 1H J 42 110 | 41 41 dd 1H J 42 112 | 36 36 m 1H | 31 31 ddt 1H J 9 70 137 | 29 29 ddt 1H J 9 70 138 | 25 25 t 1H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCn1c2ccsc2c2sccc21 | ir: 2 2 2 2 7 2 0 1 2 1 0 1 2 2 7 4 2 2 1 2 3 5 14 4 2 1 1 8 6 0 0 2 2 1 1 5 8 2 4 12 7 3 6 38 100 59 41 13 3 14 3 4 4 7 4 3 2 8 2 1 1 3 10 4 2 1 2 3 2 1 1 1 2 1 1 3 1 1 1 2 2 0 3 9 5 11 5 2 2 9 81 5 1 2 3 8 8 3 2 2 1 1 5 2 7 31 40 13 6 12 1 5 6 2 5 8 12 7 10 15 18 21 9 5 5 5 40 5 10 41 19 62 25 37 27 4 1 2 3 0 1 2 2 1 1 2 2 0 0 10 1 1 5 9 26 4 8 4 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 1 1 2 2 1 1 2 5 2 5 5 7 15 7 9 3 2 7 5 3 3 4 15 34 18 59 14 18 33 94 39 11 7 2 1 3 3 1 3 2 3 2 2 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 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 0; 1HNMR: 74 73 d 2H J 53 | 69 69 d 2H J 53 | 43 42 t 2H J 57 | 18 18 p 2H J 57 | 14 13 m 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(C(=O)O)c1cc(C)ccc1F | ir: 0 1 1 1 0 1 2 2 1 1 2 2 2 3 2 2 5 8 3 2 18 19 59 15 16 3 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 3 3 10 15 4 1 1 1 1 1 3 2 3 1 2 2 1 4 4 2 3 3 2 1 2 1 2 5 11 16 13 10 3 1 1 3 2 1 3 2 1 1 3 3 1 1 3 12 2 3 3 2 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 1 1 2 3 2 1 1 1 1 1 0 0 1 1 1 0 2 2 3 8 24 30 9 1 2 2 15 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 1 1 2 1 1 2 5 9 11 7 2 1 1 1 3 1 1 65 100 6 3 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 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; 1HNMR: 99 98 s 1H | 73 73 dd 1H J 20 30 | 71 71 m 1H | 70 70 dd 1H J 88 101 | 49 49 m 1H | 34 34 d 3H J 15 | 23 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(-c2ccccc2)nc1C(=O)N1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O | ir: 2 7 4 9 4 5 2 2 5 2 1 2 5 2 4 7 4 6 9 8 6 20 8 19 3 3 2 2 3 3 3 3 5 3 5 9 6 3 2 6 9 17 100 14 8 0 3 6 9 2 1 3 4 3 2 3 3 1 1 3 2 3 3 2 2 3 3 5 7 17 4 3 1 1 3 2 2 3 4 3 7 4 3 2 2 3 5 3 3 1 2 2 2 3 3 3 13 1 2 3 1 3 3 3 2 6 5 3 1 2 2 2 5 16 5 3 3 6 25 8 5 8 9 13 3 4 5 9 21 10 13 10 3 12 5 4 8 10 25 11 25 8 7 4 3 10 4 4 6 20 12 2 1 4 4 19 2 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 2 2 3 2 2 2 3 3 4 8 13 13 13 56 29 10 4 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 ddd 3H J 14 23 84 | 78 77 m 2H | 76 75 m 4H | 40 39 ddd 2H J 36 62 125 | 38 37 ddd 2H J 36 62 126 | 33 33 s 2H | 25 25 s 2H | 23 22 ddd 2H J 36 62 136 | 21 20 ddd 2H J 35 62 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)N(CCO)C(c1cncc(-c2ccc(C#N)c(Cl)c2)c1)C1CC1 | ir: 6 10 22 11 5 30 13 15 27 34 32 21 54 18 46 25 21 20 22 18 7 15 13 6 8 16 45 7 32 12 6 8 11 21 25 6 7 12 38 29 25 6 8 22 12 12 4 2 5 10 2 3 2 4 6 50 10 6 11 14 8 8 4 14 13 25 44 76 15 7 11 23 40 19 7 6 4 5 5 13 17 19 7 8 20 80 84 100 36 17 57 30 13 41 21 39 37 7 19 4 7 19 7 8 7 8 3 9 5 16 7 17 37 40 11 9 8 17 15 6 22 19 2 14 12 14 15 10 6 4 14 6 6 7 4 2 3 2 7 11 3 2 1 3 3 2 5 7 19 6 14 41 28 6 4 4 26 12 6 17 3 4 1 2 7 7 2 3 2 0 1 2 1 1 1 2 1 1 1 2 1 2 46 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 1 0 1 3 1 1 1 3 1 0 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 4 1 2 3 4 4 4 4 4 2 3 16 5 26 25 34 15 29 62 16 20 22 14 73 50 7 6 3 2 2 2 2 2 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 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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; 1HNMR: 87 87 t 1H J 17 | 84 84 m 1H | 79 79 m 1H | 77 77 d 1H J 68 | 77 76 d 1H J 22 | 75 75 dd 1H J 22 68 | 42 41 m 1H | 39 38 m 2H | 34 32 m 4H | 31 30 dt 1H J 67 134 | 22 21 dp 1H J 59 84 | 14 14 t 3H J 93 | 14 13 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. |
CC(C)CC(=O)Nc1ccc2c(c1)C1=NCCN1C(=O)N2 | ir: 1 1 1 2 4 3 1 2 3 4 11 23 3 1 1 2 3 1 1 3 1 2 4 3 3 6 1 2 2 1 2 12 8 14 8 9 8 5 13 6 7 25 100 3 2 6 5 9 3 6 3 3 6 5 14 43 20 3 2 6 1 1 1 1 1 8 1 4 12 2 15 14 1 1 1 2 1 1 1 2 1 1 1 1 1 1 3 2 3 2 1 2 1 1 1 2 1 3 9 1 0 1 4 4 5 45 14 20 13 13 23 2 2 1 2 2 3 3 3 4 1 2 2 1 3 3 2 3 1 1 1 1 1 1 2 6 2 1 22 3 1 1 1 1 3 15 13 9 17 16 1 2 2 1 15 8 4 25 39 51 21 10 3 0 1 3 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 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 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 3 4 2 2 2 2 4 2 2 8 4 4 15 9 11 4 4 2 1 0 1 2 1 1 2 2 1 1 1 3 2 1 3 2 1 6 60 86 51 26 18 6 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 100 99 s 1H | 87 87 s 1H | 77 76 d 1H J 82 | 76 75 m 2H | 45 44 m 2H | 39 38 m 2H | 24 24 d 2H J 73 | 22 21 m 1H | 10 9 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(C(F)(F)CCC2CCNCC2)cc1 | ir: 1 2 1 2 1 1 1 2 2 4 9 1 3 13 2 1 5 1 1 1 1 2 11 3 1 1 1 1 2 2 1 1 1 2 4 1 1 1 1 1 1 2 1 2 2 5 12 5 2 3 3 0 4 17 97 32 6 1 4 4 8 2 2 2 1 2 5 3 4 2 2 2 2 14 8 3 1 0 1 2 1 1 1 1 1 3 4 2 1 1 2 2 1 1 5 2 2 2 2 2 1 2 4 2 9 5 2 2 3 2 2 3 2 14 16 10 44 10 3 4 2 3 2 2 2 4 19 4 10 7 5 3 2 3 2 2 1 1 1 1 1 1 1 2 1 2 3 16 12 5 2 1 8 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 3 1 2 1 2 2 3 3 7 2 13 32 9 6 3 6 2 2 2 2 1 1 2 1 2 1 1 2 2 3 66 100 7 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 ddt 2H J 17 33 77 | 72 71 m 2H | 34 33 p 1H J 39 | 28 27 dddd 2H J 26 38 53 134 | 27 26 dddd 2H J 26 40 53 134 | 25 24 tt 2H J 100 143 | 17 15 m 5H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C/C(=N\c2c(N)n3n(c2=O)CCC3)C(O)=CC1=N | ir: 3 3 5 5 6 7 5 10 13 7 7 6 5 8 6 7 5 4 6 4 5 2 2 3 3 2 2 3 3 3 3 3 4 3 2 5 11 18 16 8 5 2 3 4 3 1 2 3 3 1 2 4 3 2 2 3 3 1 3 3 2 2 2 3 2 1 2 4 2 2 3 3 2 1 4 11 9 4 4 30 6 3 4 4 4 4 3 3 4 7 3 2 2 2 3 5 5 3 3 3 3 6 5 3 2 2 4 3 2 8 4 5 2 4 3 2 2 3 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 5 3 2 2 3 2 7 3 3 4 2 3 5 2 2 3 3 2 3 8 25 36 4 3 6 13 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 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 2 2 2 3 2 2 3 7 4 3 3 3 4 16 4 3 3 3 3 10 2 2 2 2 2 2 3 33 8 18 25 2 2 2 2 2 3 3 2 1 6 11 100 7 0 1 4 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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; 1HNMR: 88 88 s 1H | 84 83 s 1H | 70 70 s 1H | 67 67 s 1H | 50 49 s 2H | 39 38 m 5H | 23 23 s 3H | 20 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(-c2ccc(CC)cc2)nsc1C(C)(F)F | ir: 3 2 1 3 1 1 1 1 2 2 5 12 3 2 2 1 3 2 2 5 2 2 3 4 3 2 1 1 1 1 1 2 1 3 5 26 9 13 3 4 1 1 1 0 1 2 2 1 1 4 3 1 3 8 28 99 8 1 2 3 2 1 1 3 2 2 5 4 2 6 2 2 2 1 1 5 2 2 1 1 1 1 1 1 2 2 2 2 1 1 2 7 2 1 3 5 3 2 2 3 3 1 2 1 2 3 34 47 3 3 3 5 2 16 9 11 10 5 5 4 2 2 2 5 6 6 18 6 6 18 2 2 2 1 1 3 6 48 4 0 0 1 1 0 1 2 17 8 2 1 9 25 100 9 4 0 0 2 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 2 4 4 1 1 1 2 1 3 2 3 2 2 3 14 22 3 12 20 9 2 5 2 1 1 1 1 2 1 1 1 1 1 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 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 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 77 m 2H | 74 73 dt 2H J 9 84 | 44 43 q 2H J 64 | 27 26 qt 2H J 9 73 | 26 25 s 1H | 25 25 s 1H | 25 25 s 1H | 14 14 t 3H J 64 | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cccc2c1nc(Cl)c1cncn12 | ir: 4 7 10 7 7 7 7 25 1 5 5 4 5 5 13 15 4 5 5 4 3 3 4 5 5 4 6 7 4 5 5 13 16 54 15 15 30 13 5 6 16 11 6 7 18 14 20 15 32 47 31 9 11 5 7 11 4 6 6 6 16 13 11 6 5 5 5 4 6 6 7 7 6 6 8 48 45 14 9 7 6 5 3 3 4 4 7 17 6 5 13 8 15 10 3 4 0 54 6 8 20 5 4 4 5 4 4 6 24 20 5 8 13 22 28 10 10 9 5 9 8 5 17 16 6 8 6 10 16 8 18 10 7 4 6 16 5 13 24 12 29 56 8 6 10 10 5 4 7 15 5 8 14 9 7 4 3 3 3 4 4 9 8 5 7 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 3 3 4 3 2 3 3 3 3 3 4 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 3 3 3 3 3 3 3 3 4 3 3 4 3 3 3 4 3 3 3 4 4 3 4 6 5 6 5 6 5 7 7 6 5 7 7 12 8 73 16 20 26 100 87 93 20 5 4 6 5 3 4 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 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 2 3 3 3 2 3 3; 1HNMR: 88 88 d 1H J 18 | 84 83 d 1H J 18 | 82 82 dd 1H J 11 69 | 81 81 dd 1H J 12 61 | 78 77 dd 1H J 61 69 | 44 43 q 2H J 64 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC[C@]1(C(=O)OC)C=C[C@@H](NC(=O)OC(C)(C)C)C1 | ir: 5 6 3 6 4 2 9 4 6 8 6 3 1 1 2 1 0 1 1 1 0 1 2 8 7 3 14 11 20 9 22 27 9 6 4 3 4 10 0 1 1 2 1 1 0 0 0 1 1 0 1 2 1 2 2 1 1 1 2 1 1 5 6 2 0 1 1 3 4 1 2 5 4 5 7 7 3 2 1 1 5 1 0 1 4 2 1 1 0 0 0 1 3 4 1 1 5 3 6 2 2 1 0 2 1 2 2 2 2 1 8 4 6 9 3 10 8 9 7 8 6 2 5 4 1 2 2 3 3 2 3 3 2 1 1 1 2 13 5 2 3 1 5 31 100 77 53 9 4 74 37 2 3 7 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 2 1 1 1 2 2 2 2 14 22 3 22 11 9 1 2 2 2 2 1 1 1 1 1 1 3 1 1 0 0 0 1 0 2 5 9 14 53 5 1 1 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 0 0 0 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: 61 61 ddq 2H J 9 17 34 | 57 56 d 1H J 75 | 45 44 m 1H | 39 39 m 1H | 37 37 s 3H | 37 35 m 3H | 24 24 ddd 1H J 10 33 125 | 22 21 ddt 1H J 9 55 126 | 14 14 s 8H | 13 13 t 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOCCCCCCCCCCc1nc(N(C)C)nc(OC)c1Br | ir: 2 2 2 2 3 3 2 2 2 1 1 1 2 1 1 2 1 6 4 2 1 1 1 1 1 1 5 2 1 1 1 2 4 2 1 2 2 3 5 16 36 8 5 2 1 2 2 1 3 2 2 1 1 2 2 1 3 1 1 1 1 1 1 2 2 2 2 3 2 5 6 15 5 3 4 5 3 3 3 1 1 2 2 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 2 5 2 6 2 2 2 1 2 1 2 2 2 2 3 2 1 2 2 3 2 3 5 4 3 2 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 3 2 1 28 100 9 4 3 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 3 1 1 1 1 1 1 2 5 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 44 44 s 2H | 40 40 s 3H | 36 35 t 2H J 61 | 33 33 s 3H | 33 33 s 5H | 29 29 t 2H J 77 | 18 17 p 2H J 79 | 16 15 tt 2H J 61 75 | 14 12 m 13H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1C(=O)Cc2cc3c(cc21)CC(C)(C)O3 | ir: 8 12 9 3 1 3 4 3 3 5 5 2 1 3 4 3 2 6 5 6 3 5 5 3 2 3 6 15 20 15 4 11 8 4 9 6 3 5 4 2 2 4 3 2 3 4 4 2 2 4 3 1 2 3 2 1 3 6 4 2 4 6 4 6 7 12 55 91 60 25 3 3 6 9 6 4 4 4 3 6 5 3 2 2 5 6 2 2 3 8 7 5 14 7 4 5 7 7 5 3 4 3 2 3 3 6 2 3 4 3 3 11 11 9 4 3 5 9 9 6 25 15 6 14 23 11 15 20 15 11 3 8 10 7 3 3 4 3 2 10 24 3 2 3 3 3 3 0 100 45 3 5 22 32 3 7 4 1 2 4 3 1 3 3 2 1 2 4 2 1 2 4 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 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 4 2 3 5 5 6 4 6 4 2 4 5 5 6 42 38 15 24 24 16 5 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3; 1HNMR: 73 72 t 1H J 9 | 70 70 t 1H J 8 | 40 39 q 2H J 77 | 35 35 d 2H J 9 | 30 30 d 2H J 9 | 14 14 s 5H | 12 12 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(C(=O)CBr)cc1 | ir: 3 2 0 3 4 3 2 9 8 3 9 11 4 3 1 3 3 5 12 11 9 3 4 3 4 4 7 4 4 4 2 4 6 10 9 5 3 1 6 9 22 8 6 11 10 19 18 7 3 2 2 3 3 4 6 23 16 4 9 3 2 2 2 3 1 0 2 3 4 7 3 2 1 1 2 3 1 1 2 2 1 1 2 5 2 2 6 6 3 2 2 2 1 1 2 2 2 4 3 3 1 3 4 3 1 2 3 2 2 3 4 5 5 12 6 6 6 9 8 4 4 15 15 5 18 45 15 9 5 3 4 2 1 3 2 2 2 3 5 12 38 24 22 5 2 3 6 31 17 57 43 2 1 4 2 0 2 3 2 0 1 5 6 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 3 3 2 3 10 5 3 3 4 2 3 3 30 41 20 51 100 15 5 7 6 7 4 5 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 78 78 m 2H | 74 73 m 2H | 46 46 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C)c2c1C=C(Br)C2 | ir: 2 1 3 4 17 7 3 1 1 1 1 1 2 2 2 1 2 2 1 2 3 1 1 1 1 1 1 2 8 2 1 1 1 1 2 1 1 1 1 1 1 0 1 1 1 1 3 2 1 1 1 3 34 27 17 5 2 0 2 4 5 8 15 17 22 5 7 2 3 7 4 4 4 3 6 3 1 1 1 2 17 28 1 1 1 1 1 1 1 1 1 1 1 1 5 4 3 1 1 2 19 7 2 9 15 19 2 2 0 1 3 4 5 4 5 2 6 9 21 8 3 1 3 1 1 2 4 3 2 3 2 1 1 1 1 1 0 2 3 5 4 5 2 1 1 4 6 3 1 1 5 4 1 1 1 1 3 3 3 23 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 2 3 5 4 4 2 2 4 7 8 13 6 43 100 65 13 7 7 5 2 2 3 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 74 d 1H J 10 | 71 70 m 2H | 42 41 d 2H J 10 | 25 24 d 3H J 8 | 24 24 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1ccccc1N1CCN(Cc2ccccc2)CC1 | ir: 14 2 1 1 3 1 2 5 2 4 0 1 1 1 0 2 0 1 2 1 1 0 3 5 1 1 1 1 2 6 4 6 5 6 5 19 3 12 18 61 28 9 14 19 4 1 4 1 1 1 1 1 1 2 0 1 1 0 1 7 9 1 1 1 1 4 2 3 7 4 6 20 4 3 2 3 1 1 6 10 23 4 2 3 17 18 3 4 1 20 1 2 2 3 1 2 2 3 11 3 13 6 1 1 2 1 0 0 0 0 0 1 0 1 2 2 4 4 5 2 4 4 7 9 21 4 2 1 3 7 7 6 4 6 7 10 2 4 12 2 2 2 6 32 4 2 6 2 19 16 4 6 1 1 1 6 1 0 1 1 29 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 2 2 2 11 6 13 100 24 5 4 2 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 dd 1H J 16 86 | 74 73 m 1H | 73 72 m 5H | 72 72 td 1H J 15 83 | 71 70 dd 1H J 14 75 | 37 37 d 2H J 9 | 33 33 m 4H | 31 31 m 4H | 30 30 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC1COC2OCCC12 | ir: 3 6 6 2 1 3 5 3 1 4 11 9 3 6 4 3 2 9 8 15 21 19 32 5 4 6 13 4 1 4 6 19 6 9 4 2 2 3 3 1 1 4 3 2 3 6 9 10 6 6 4 5 7 7 6 7 6 6 11 7 29 15 8 13 9 17 22 21 12 15 10 9 11 22 31 10 15 21 13 32 46 10 2 1 4 4 2 2 6 4 16 5 4 4 2 2 3 3 6 27 34 36 4 6 18 35 13 13 15 9 8 11 7 8 10 9 17 11 10 7 6 19 19 23 69 29 10 12 6 7 5 7 5 4 1 3 3 2 2 3 3 2 3 2 100 12 1 4 3 1 1 4 3 0 2 4 3 1 2 4 3 0 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 4 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 1 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 2 2 3 3 2 4 7 7 3 4 5 5 6 15 7 13 17 10 15 20 23 27 10 7 2 4 5 4 3 3 4 2 1 3 4 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 51 50 m 2H | 41 41 dd 1H J 25 116 | 39 38 m 2H | 38 37 ddd 1H J 31 49 110 | 27 26 m 1H | 22 21 dtd 1H J 30 49 132 | 21 20 s 2H | 20 19 dtd 1H J 29 49 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCNC[C@@H]1C | ir: 1 2 6 3 1 2 2 2 1 2 2 2 1 2 1 1 0 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 4 1 2 2 2 1 7 4 7 11 6 9 5 4 15 0 50 3 48 8 5 12 5 10 13 4 13 4 5 2 4 4 7 7 8 3 3 2 1 2 1 12 4 18 20 4 9 2 1 1 2 2 1 3 2 4 3 6 9 4 4 8 4 14 6 4 0 21 79 30 100 12 18 14 13 9 5 3 4 2 2 6 4 6 6 4 7 7 10 8 5 5 3 4 4 3 1 2 1 1 1 1 1 1 1 2 1 1 2 2 4 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 1 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 2 0 2 2 2 3 2 2 2 1 2 2 1 1 2 2 2 7 2 4 2 0 1 2 1 0 1 2 1 1 2 2 1 1 2 3 1 0 5 71 38 82 55 4 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 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 0 1 1; 1HNMR: 30 29 m 1H | 29 27 m 7H | 26 26 dt 1H J 44 115 | 25 24 dq 1H J 71 123 | 20 20 tt 1H J 32 44 | 11 10 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)ccc1O | ir: 9 19 14 11 11 12 17 11 13 9 24 12 12 13 12 10 7 6 6 8 13 29 9 9 7 20 10 11 6 7 7 7 13 7 6 8 13 10 9 23 17 23 9 22 27 7 7 15 22 13 8 4 6 6 10 8 6 7 5 4 5 6 5 5 7 17 26 17 6 6 6 5 5 6 6 7 6 11 10 27 7 6 6 5 6 6 11 10 13 6 8 6 27 19 8 8 21 6 5 9 68 7 8 8 7 20 5 5 5 5 5 6 17 6 6 5 5 16 10 5 5 6 7 8 7 7 8 5 5 6 5 5 4 5 6 5 5 8 63 4 18 5 5 11 12 7 7 5 6 45 11 6 15 9 10 8 10 54 100 0 3 38 19 15 8 1 4 7 5 2 5 6 5 3 5 6 5 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 4 5 5 4 4 5 5 4 5 5 5 5 5 5 5 4 5 5 6 7 8 7 11 33 14 8 6 7 7 7 11 55 11 5 5 5 5 5 5 5 6 7 13 5 8 10 12 22 75 98 39 13 8 5 7 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 4 4 5 5 4 5 5 4 4 5 5 4 4 5 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 5 4 5 5 4 4 4 5 4 4 4 5; 1HNMR: 88 87 s 1H | 84 83 s 1H | 80 80 t 1H J 53 | 76 76 t 1H J 22 | 73 72 t 1H J 78 | 72 71 ddd 1H J 13 22 77 | 71 71 ddd 1H J 12 21 79 | 70 69 s 1H | 69 68 dt 2H J 9 82 | 68 67 m 1H | 49 48 dt 2H J 9 54 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCc1nc2ccccn2c(=O)c1-c1ccc(Cl)cc1 | ir: 4 2 1 1 1 3 2 2 1 1 3 2 1 3 4 1 1 2 1 1 1 1 3 1 1 4 2 1 4 13 2 1 1 1 3 3 1 2 2 2 2 2 6 12 100 3 1 2 4 8 3 1 6 12 35 4 5 2 2 2 1 6 3 2 2 1 3 6 14 11 2 3 9 2 1 1 3 2 1 3 2 2 1 2 4 4 1 2 2 1 1 1 1 1 2 3 3 3 3 1 3 7 5 3 1 7 6 9 19 9 6 4 5 3 3 3 3 3 2 4 5 3 7 4 3 2 1 2 2 2 2 2 2 3 7 5 2 6 15 5 3 3 9 3 3 3 4 9 26 17 3 6 4 0 3 29 2 3 11 13 2 6 2 14 2 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 2 2 2 2 4 4 4 5 6 5 37 29 14 16 26 16 6 5 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 88 dd 1H J 14 72 | 78 77 m 3H | 76 76 dd 1H J 7 72 | 75 75 m 2H | 71 70 td 1H J 8 71 | 31 30 t 2H J 85 | 17 16 m 1H | 15 14 td 2H J 60 85 | 9 9 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCO)C(=O)C(C)(C)c1ccc(Cl)nc1 | ir: 13 13 1 5 8 7 5 3 2 4 6 5 3 8 5 2 2 2 3 0 1 1 0 1 2 1 1 2 3 1 1 1 2 2 12 16 18 5 3 3 2 3 3 4 2 1 1 3 2 1 1 2 5 59 10 2 0 0 1 0 1 1 1 1 1 1 2 2 1 3 7 2 3 4 1 5 5 1 3 2 1 2 3 5 2 22 69 100 8 15 20 7 12 5 11 17 5 3 1 3 3 2 2 1 1 4 0 1 2 1 0 2 12 8 2 1 1 3 6 3 9 4 48 21 0 10 7 2 2 2 6 3 72 6 4 2 2 2 1 2 1 0 1 1 3 1 33 8 8 33 4 1 2 10 1 1 1 0 1 0 18 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 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 1 0 0 0 0 0 0 0 0 0 1 4 1 0 1 1 1 2 1 1 1 1 2 9 13 3 8 23 10 3 2 4 1 0 35 13 5 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 d 1H J 19 | 75 75 dd 1H J 19 76 | 72 71 d 1H J 75 | 40 39 t 1H J 59 | 38 37 q 2H J 59 | 35 34 t 2H J 59 | 30 29 s 3H | 15 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCO[C@@](C)(C=C)COC(=O)c1ccccc1 | ir: 9 3 3 4 4 3 3 3 4 2 14 3 72 8 6 5 4 1 2 2 4 1 3 3 3 8 4 4 4 21 77 16 13 8 2 4 3 3 5 4 5 35 7 3 5 2 1 2 1 0 1 1 1 2 2 3 2 2 2 2 3 2 6 5 7 4 11 7 15 13 36 37 16 9 6 4 4 3 10 3 8 4 3 7 7 2 3 2 1 2 3 5 2 1 2 2 2 3 3 2 2 1 1 2 2 3 2 2 2 1 2 1 1 2 1 15 3 10 6 4 4 3 10 10 7 3 2 3 4 6 4 2 2 4 14 12 4 24 37 32 14 8 5 100 13 24 30 6 2 4 2 1 1 2 2 0 1 3 3 2 3 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 3 5 3 4 3 12 11 10 15 23 20 20 38 48 2 15 12 12 11 9 6 4 1 2 2 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 81 80 m 2H | 76 75 m 1H | 75 74 m 2H | 59 57 m 2H | 53 53 ddt 1H J 15 28 110 | 52 51 dd 1H J 26 172 | 51 51 ddt 1H J 13 24 165 | 51 50 dd 1H J 26 117 | 45 45 m 1H | 43 42 dd 1H J 9 117 | 42 41 ddt 1H J 14 57 143 | 41 40 ddt 1H J 14 57 143 | 13 13 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cnccc1C(F)(F)F)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1 | ir: 5 4 6 4 5 5 5 4 3 4 4 4 8 6 6 5 5 21 7 6 5 7 13 7 6 5 5 4 4 5 5 11 8 19 10 12 5 30 6 39 8 89 20 6 5 12 7 0 13 7 5 7 4 4 4 5 4 4 5 4 4 7 4 5 5 4 14 27 33 13 6 3 15 15 19 5 7 7 10 8 5 5 4 4 6 5 5 4 6 4 10 5 5 5 4 5 11 8 22 15 9 4 3 6 22 7 4 10 17 13 4 5 61 7 5 5 5 21 11 8 6 4 6 16 9 6 5 5 6 8 7 4 5 6 6 4 4 5 7 10 36 11 10 13 6 5 12 6 5 11 5 8 6 18 33 7 14 8 5 5 35 9 6 7 79 5 4 5 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 5 4 4 4 4 4 4 4 4 4 5 5 5 6 4 6 9 10 100 20 12 20 10 6 6 4 5 5 5 4 4 4 4 4 4 5 5 4 4 5 13 10 8 43 10 6 5 4 4 4 4 5 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 89 88 d 1H J 14 | 88 87 dd 1H J 14 37 | 78 77 dq 1H J 21 41 | 76 75 dd 1H J 16 81 | 75 75 t 1H J 22 | 74 74 ddd 1H J 11 21 75 | 74 72 m 3H | 72 71 ddd 1H J 12 21 81 | 66 65 t 1H J 15 | 55 55 d 2H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(N2CCOC2=O)C(=O)C1 | ir: 11 10 4 8 20 19 10 42 24 18 7 18 9 5 5 4 4 3 13 9 4 6 4 5 2 1 2 3 5 2 1 2 1 1 1 2 1 0 1 3 2 0 5 3 1 0 2 2 2 0 2 8 2 1 1 2 4 2 1 2 2 2 3 4 2 0 2 7 2 1 6 3 1 0 2 2 1 0 1 1 3 5 16 3 1 2 4 3 2 3 2 2 1 1 2 2 2 2 4 3 2 2 3 3 1 3 4 4 2 9 3 4 3 12 21 19 16 9 9 23 78 26 18 18 11 15 12 12 4 4 5 11 36 5 3 3 2 2 2 1 0 2 3 2 6 40 20 6 4 6 39 100 8 3 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 2 2 3 2 3 4 6 6 5 2 4 3 3 4 18 25 5 4 4 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 45 44 t 1H J 58 | 43 42 m 3H | 41 40 d 1H J 137 | 37 37 ddd 1H J 35 51 126 | 36 35 m 3H | 22 21 m 1H | 20 19 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O | ir: 5 9 4 3 1 5 4 17 3 9 8 13 18 20 7 6 4 8 14 8 12 14 96 20 9 8 7 5 3 4 3 1 1 6 6 1 6 23 3 15 6 4 3 1 4 4 3 1 7 5 4 2 3 4 7 19 100 36 7 5 4 7 3 0 6 9 63 11 40 15 5 3 3 3 6 48 11 9 41 20 9 8 2 2 19 14 61 8 8 4 2 2 2 6 4 10 13 12 21 14 71 12 14 6 7 30 17 10 9 8 22 6 44 15 10 4 3 3 6 17 7 19 14 6 9 6 9 9 9 5 7 7 10 11 1 4 5 3 3 7 5 2 1 80 12 2 4 6 4 16 9 3 3 20 2 4 3 1 2 3 3 9 5 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 2 3 1 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 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 3 3 1 2 3 3 1 2 4 6 1 3 4 4 3 3 8 5 3 3 7 13 14 20 44 34 76 15 8 7 4 5 5 4 1 46 52 9 3 2 2 2 1 3 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 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 76 75 dq 2H J 14 66 | 75 74 dd 1H J 22 121 | 74 74 m 2H | 73 72 dd 1H J 21 122 | 45 44 m 1H | 33 33 s 2H | 32 30 m 3H | 29 28 dd 1H J 89 157 | 27 26 dd 1H J 88 156 | 20 17 m 4H | 16 16 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCC=Cc1ccccc1Br | ir: 1 1 1 1 3 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 2 3 3 9 8 24 100 45 5 5 2 0 1 2 1 1 1 2 1 0 1 1 1 1 1 2 1 0 1 2 1 0 3 4 2 1 3 3 2 17 25 16 12 3 3 1 2 1 2 7 2 2 1 1 1 1 2 18 4 2 1 1 2 4 3 1 1 2 2 5 4 4 13 9 8 5 5 2 3 4 3 4 6 12 7 7 2 2 2 3 4 7 6 3 4 3 1 2 6 2 51 12 7 22 9 3 2 2 2 2 2 5 59 3 3 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 8 4 4 3 2 4 3 6 13 28 38 76 15 79 39 5 5 1 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 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 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: 76 75 m 1H | 75 74 m 2H | 73 72 ddd 1H J 30 54 82 | 67 66 dt 1H J 12 144 | 59 58 dtt 1H J 9 57 152 | 24 23 tdd 2H J 13 56 79 | 15 14 m 2H | 13 12 m 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=C\C=C\C(C)=C\C(=O)O)/C=C/c1c(Cl)cc(OC(F)(F)F)c(C)c1Cl | ir: 2 3 2 1 3 3 2 2 4 5 3 9 3 4 14 5 6 3 8 7 13 43 80 57 4 5 3 2 2 4 2 1 2 2 3 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 0 1 2 3 4 3 9 2 2 2 2 1 3 2 18 6 4 9 8 8 7 14 19 90 55 50 6 6 5 1 0 2 2 2 3 4 6 3 2 0 1 3 6 11 13 100 99 18 34 18 6 5 5 14 12 6 6 2 7 3 3 1 2 7 6 1 3 3 2 1 2 2 1 1 2 2 1 3 3 2 7 6 1 5 4 7 2 3 2 1 3 3 44 8 6 15 6 4 2 2 0 1 1 1 1 3 17 3 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 3 1 1 1 2 1 1 2 1 2 3 4 2 6 8 14 25 25 27 7 3 2 1 3 1 2 2 12 23 18 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 72 d 1H J 157 | 71 70 m 2H | 71 70 s 1H | 69 68 ddp 1H J 10 115 145 | 64 64 ddq 1H J 14 28 113 | 58 57 p 1H J 14 | 23 22 s 3H | 21 20 dt 7H J 12 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCC[C@@H](C(N)=O)[C@H](O)CCc1ccccc1 | ir: 1 0 1 1 2 1 1 1 2 1 3 3 3 3 3 5 7 8 3 21 11 8 5 2 3 4 2 1 1 2 2 2 3 6 2 2 1 1 3 1 4 3 3 4 2 1 1 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 1 1 3 1 1 1 0 0 1 3 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 5 7 11 4 3 3 1 1 4 2 1 1 1 2 1 1 1 3 1 1 1 1 1 1 0 1 1 2 1 1 1 1 1 1 1 2 1 1 1 0 0 1 1 2 1 1 1 1 1 1 1 12 10 2 1 0 0 0 0 1 1 1 1 1 2 16 19 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 3 2 9 4 2 2 6 100 31 8 4 2 1 1 1 0 0 0 1 2 5 1 0 0 0 1 1 0 0 1 2 1 10 54 3 2 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; 1HNMR: 73 72 m 3H | 72 71 m 2H | 66 65 s 2H | 41 41 d 1H J 57 | 39 38 m 1H | 28 27 dtt 1H J 9 90 135 | 27 26 dtt 1H J 8 91 135 | 25 24 q 1H J 69 | 19 18 dtd 1H J 68 90 143 | 18 17 dtd 1H J 68 86 139 | 17 16 dtd 1H J 68 90 143 | 16 15 dtd 1H J 66 87 137 | 15 13 m 1H | 14 12 m 13H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(C(=O)O)cccc2[nH]1 | ir: 20 11 7 4 0 3 6 4 0 11 5 4 3 6 6 9 12 13 7 9 18 22 43 69 7 6 6 11 24 42 12 2 3 5 5 3 6 6 4 1 2 4 4 3 4 9 83 44 13 8 4 0 3 6 4 0 3 7 3 4 7 6 3 1 4 6 4 1 7 5 3 2 5 4 3 9 14 100 95 3 6 6 2 2 5 5 1 3 5 7 4 2 5 4 2 8 16 12 22 40 35 15 13 4 5 5 1 3 13 9 5 4 7 3 1 4 19 16 11 6 6 3 1 4 5 4 3 4 5 2 1 4 5 3 4 7 12 8 3 5 5 2 3 19 15 5 10 13 7 2 2 5 4 2 2 6 5 51 82 10 9 8 3 4 3 2 3 4 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 5 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 2 2 4 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 5 4 2 3 5 3 1 4 5 3 2 4 5 7 15 5 5 14 57 52 29 7 3 3 5 3 4 27 39 13 5 4 4 3 2 4 4 3 2 4 6 6 4 37 37 26 20 5 4 2 3 4 4 2 2 4 3 2 3 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4; 1HNMR: 93 93 s 1H | 76 76 dt 1H J 8 81 | 75 75 m 1H | 71 71 t 1H J 81 | 67 67 d 1H J 9 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)CCC(CNC(C)=O)C2 | ir: 2 5 4 6 1 4 3 1 2 2 3 1 1 1 1 1 1 1 2 3 4 5 3 4 3 7 3 15 17 46 15 8 9 5 2 3 2 1 1 1 1 1 1 0 2 1 1 1 3 5 3 3 2 8 7 27 7 2 2 3 1 4 2 5 5 2 8 11 17 14 9 9 3 4 6 2 2 1 1 1 1 0 0 1 1 2 5 4 2 2 2 2 9 12 8 2 1 1 2 2 1 2 3 17 11 3 3 4 3 9 2 1 3 1 1 2 5 4 6 8 7 4 2 6 4 2 2 3 3 7 2 1 2 2 5 3 2 2 1 2 3 5 11 14 54 12 100 52 16 8 19 2 5 3 4 1 1 1 1 1 1 1 9 0 0 1 1 0 1 0 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 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 1 0 1 1 1 1 1 1 2 2 2 2 4 2 3 4 5 1 4 3 4 10 13 11 23 16 22 19 5 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 3 3 9 10 12 20 10 13 14 14 10 2 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 69 69 dt 1H J 9 86 | 67 67 dd 1H J 21 87 | 66 66 dt 1H J 8 20 | 62 61 t 1H J 62 | 38 38 s 2H | 33 32 ddd 1H J 48 62 128 | 31 30 ddd 1H J 48 62 126 | 30 29 ddd 1H J 8 66 152 | 29 28 dddd 1H J 9 60 86 146 | 28 26 m 2H | 22 21 pt 1H J 47 65 | 20 19 m 1H | 20 20 s 3H | 18 17 ddt 1H J 60 86 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(-c2ccccc2)cccc1C(c1ccccc1)c1cccc(C(C)(C)C)c1O | ir: 9 4 10 5 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 4 4 5 6 2 28 4 1 5 18 6 22 18 2 3 17 9 3 6 9 1 0 1 1 1 0 0 1 0 1 1 1 4 8 2 2 1 1 6 10 2 1 1 1 1 2 2 2 2 1 4 7 15 6 5 4 2 3 3 25 6 7 3 5 2 1 1 0 1 3 1 3 2 1 1 0 1 1 1 1 1 0 0 0 1 1 1 2 1 1 3 1 1 1 1 1 0 1 2 2 3 1 1 3 15 14 6 17 1 15 6 5 5 13 3 3 6 4 0 1 2 5 2 1 1 3 0 1 1 2 1 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 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 1 0 1 1 1 1 1 2 2 4 8 12 21 100 57 8 3 1 2 3 40 48 13 4 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; 1HNMR: 75 75 dd 1H J 12 78 | 75 74 m 5H | 74 73 m 5H | 73 72 m 4H | 71 71 m 2H | 70 69 t 1H J 77 | 62 62 s 1H | 53 53 d 1H J 9 | 39 39 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. |
COC(=O)c1nc(C#N)c2c(-c3ccc(F)cc3)csc2c1O | ir: 1 3 2 2 10 12 5 2 2 2 2 5 20 9 18 7 1 2 3 3 6 4 9 12 6 7 4 4 8 20 32 26 17 18 26 7 2 5 2 2 3 4 5 5 4 3 2 0 2 5 5 13 4 20 24 37 20 2 1 2 1 1 2 1 7 2 1 2 7 2 1 2 1 1 2 2 2 1 2 2 1 1 1 2 2 2 3 4 4 46 25 2 4 5 7 2 4 2 2 10 25 18 8 3 3 2 1 1 3 2 11 19 19 20 59 37 4 3 5 4 4 2 2 5 9 2 2 2 2 1 2 16 3 1 0 2 3 1 0 11 14 1 8 8 1 2 3 16 4 1 6 5 2 2 5 2 2 1 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 0 1 2 1 1 1 2 2 1 4 4 4 20 27 44 18 97 100 39 14 9 5 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 75 m 3H | 74 74 s 1H | 72 72 m 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCNc1cc2ccccc2cc1N | ir: 9 14 23 20 10 11 4 7 9 11 12 10 7 11 19 24 20 20 19 16 4 13 8 5 6 4 3 4 7 2 3 4 3 2 3 3 4 3 3 3 4 5 14 4 3 3 3 3 3 2 2 3 2 2 2 3 2 3 2 3 2 2 3 7 3 4 6 16 8 3 4 5 5 4 7 7 8 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 4 2 2 2 5 11 19 3 5 3 2 5 12 6 6 8 3 4 2 2 3 3 4 7 7 9 3 3 3 5 5 7 6 6 4 5 13 24 27 8 4 3 3 3 3 7 21 6 3 8 6 14 7 3 3 3 25 11 4 23 53 58 5 3 2 2 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 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 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 2 2 2 2 1 1 2 2 2 2 3 2 2 3 4 3 2 2 3 2 2 3 15 7 0 9 100 26 12 3 1 3 3 2 2 2 3 2 1 2 2 2 2 3 4 14 8 6 6 7 14 36 31 13 5 11 68 66 4 3 3 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 1 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; 1HNMR: 76 76 m 1H | 76 75 m 1H | 73 73 d 1H J 21 | 73 72 dd 2H J 33 60 | 72 71 d 1H J 22 | 64 64 t 1H J 52 | 49 49 s 2H | 42 41 q 2H J 66 | 35 35 td 2H J 51 60 | 26 26 t 2H J 60 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1OC(=O)Nc2cccc(Cl)c21 | ir: 9 3 2 1 1 1 3 5 1 1 1 2 9 28 2 2 1 1 2 6 7 2 1 1 2 27 100 80 24 3 0 2 2 0 2 4 1 2 3 2 1 1 1 4 6 3 55 48 26 1 1 3 4 6 3 3 1 2 3 2 1 1 1 4 4 1 2 1 1 1 3 3 1 1 1 3 3 6 3 1 2 3 3 2 0 0 1 1 0 5 10 50 73 3 2 1 1 3 1 1 1 1 1 7 24 43 24 3 2 1 0 1 2 2 6 5 4 4 35 13 4 3 4 6 1 1 1 4 12 21 6 3 3 2 1 1 5 6 5 2 4 2 2 1 0 1 1 1 1 3 3 8 38 31 7 4 23 6 3 13 94 11 4 7 3 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 0 1 0 0 1 1 0 0 1 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 0 1 3 1 1 2 1 1 1 1 1 2 2 2 6 2 13 17 28 10 26 23 2 3 5 0 1 1 1 1 1 1 1 2 1 1 1 1 1 2 5 32 14 24 80 15 4 6 1 0 1 1 1 1 2 1 0 1 1 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 95 95 s 1H | 75 75 dd 1H J 13 84 | 73 73 dd 1H J 13 80 | 73 72 t 1H J 83 | 60 60 tq 1H J 16 47 | 22 21 m 1H | 20 18 m 1H | 11 10 td 3H J 15 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCOC(=O)c1ccc(OC)c(OCCCCC)c1 | ir: 4 4 3 6 8 5 13 5 3 3 3 2 3 2 4 3 5 3 3 4 8 3 18 10 11 7 5 1 1 2 2 1 2 2 5 7 3 4 3 5 4 4 3 1 1 2 2 1 1 2 2 1 3 6 48 3 5 2 3 3 2 1 3 5 4 9 5 17 10 16 5 2 4 2 2 2 2 1 2 1 2 1 1 1 1 1 2 2 2 3 3 5 3 2 3 2 3 7 2 2 2 2 2 4 4 3 8 6 6 8 3 4 5 4 6 16 16 14 8 15 9 3 2 3 6 8 7 11 6 9 5 2 1 2 2 1 1 3 3 0 1 13 53 21 8 12 0 6 4 1 5 26 12 1 2 4 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 3 6 6 8 3 6 2 2 4 8 2 13 22 8 17 100 17 18 5 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 dd 1H J 20 86 | 76 75 d 1H J 21 | 70 69 d 1H J 87 | 44 43 t 2H J 58 | 40 40 t 2H J 57 | 39 38 s 2H | 19 17 dtt 4H J 58 75 320 | 15 13 m 8H | 9 9 t 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C(C(=O)O)c1ccccc1-2 | ir: 0 0 0 1 1 0 0 1 1 4 3 1 1 3 2 5 4 2 1 12 5 100 11 8 2 2 2 1 1 0 0 1 1 1 0 1 1 1 1 1 7 6 8 6 1 0 0 1 1 0 0 1 2 3 8 1 1 1 1 1 1 1 1 0 1 0 1 3 2 1 1 4 1 1 1 2 2 0 15 2 3 2 1 1 5 1 4 3 1 1 3 1 1 0 0 0 1 1 3 1 1 3 1 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 1 1 0 0 1 0 1 1 1 1 1 0 0 0 0 0 4 2 1 1 4 4 5 2 8 6 1 2 0 1 1 3 1 1 1 2 0 0 1 2 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 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 3 2 1 1 1 1 5 16 7 3 1 1 0 0 1 1 7 68 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; 1HNMR: 78 78 m 2H | 77 76 m 1H | 75 74 m 2H | 71 71 d 1H J 20 | 69 69 dd 1H J 22 82 | 48 48 d 1H J 9 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C1N(c2ccccc2)C(=O)OC12CCNCC2 | ir: 1 3 5 3 3 4 4 7 7 6 3 4 8 8 7 5 6 6 17 7 13 7 5 4 4 4 5 4 5 14 7 6 5 7 9 14 9 8 8 17 36 42 28 11 9 7 9 2 4 15 15 14 5 7 9 7 12 15 5 3 5 7 5 1 5 4 6 14 62 23 8 4 9 16 12 12 5 5 6 3 4 4 2 2 4 4 5 2 3 3 2 3 4 6 3 5 3 2 2 2 1 6 16 11 20 9 1 3 4 4 3 5 8 14 11 35 23 24 15 10 18 5 2 6 13 6 2 25 48 53 26 9 19 23 17 35 18 4 9 6 7 2 4 20 19 11 12 23 6 4 53 62 59 7 8 6 7 3 5 6 15 5 4 3 2 2 2 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 0 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 3 1 3 4 4 2 3 5 4 0 10 7 6 6 15 16 31 41 31 34 17 4 18 23 8 3 5 5 7 5 5 8 5 4 11 19 16 100 86 7 9 6 4 2 2 3 3 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 75 74 m 1H | 74 74 m 4H | 48 48 d 1H J 20 | 41 41 d 1H J 20 | 39 38 p 1H J 38 | 31 30 ddt 2H J 38 68 139 | 29 28 ddt 2H J 39 68 139 | 22 21 ddd 2H J 40 68 143 | 20 19 ddd 2H J 40 68 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1nc(C)c(-c2cc(S(=O)(=O)NCCCN(C)C)sc2Br)s1 | ir: 23 22 5 14 15 13 33 24 58 15 35 9 9 13 7 13 5 7 2 5 16 8 7 6 10 18 8 5 3 5 9 13 13 15 13 19 15 23 10 8 16 20 15 17 27 15 10 14 11 9 9 15 7 15 17 11 19 11 28 9 13 8 27 34 33 14 23 24 47 35 43 38 55 10 25 33 49 24 21 8 4 3 9 7 3 7 13 25 53 75 17 16 15 100 56 21 17 12 11 10 9 5 6 3 3 8 3 9 7 22 14 35 41 21 8 19 42 11 9 16 13 8 11 10 8 6 4 4 12 16 22 18 8 8 6 10 4 4 4 3 12 2 13 20 0 6 6 11 16 7 5 7 3 1 1 1 1 1 1 1 1 1 2 2 1 1 1 3 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 0 1 1 1 1 1 0 1 1 1 1 0 0 1 1 1 1 0 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 0 1 1 1 1 0 1 0 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 4 3 9 4 4 7 8 5 6 8 5 5 7 11 19 35 43 17 10 5 4 2 6 5 9 6 3 7 2 2 1 1 1 2 3 2 3 2 7 6 8 17 20 41 15 9 6 3 3 2 1 1 2 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 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0; 1HNMR: 77 76 s 1H | 67 66 t 1H J 64 | 28 28 dt 2H J 58 65 | 27 26 t 2H J 56 | 25 25 s 3H | 23 23 s 5H | 22 22 s 3H | 18 17 p 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)c(F)c1 | ir: 15 9 15 16 9 4 3 3 2 3 2 4 3 1 1 2 1 2 3 5 2 2 1 3 3 1 4 2 1 2 1 2 3 3 2 1 5 2 2 1 6 2 7 16 35 32 21 25 6 1 2 3 2 6 17 49 13 4 3 3 1 1 1 2 1 1 5 10 9 1 2 1 1 0 1 1 1 0 2 11 16 11 5 3 5 2 3 8 2 5 8 2 1 1 1 1 2 2 4 2 0 1 2 2 0 1 5 5 2 2 1 1 0 0 2 1 0 4 1 1 0 1 1 1 2 2 1 1 1 1 1 0 0 1 9 8 1 1 1 2 3 2 2 2 2 4 5 2 14 17 100 46 11 14 6 8 77 5 1 4 5 5 9 7 2 1 1 1 1 1 1 1 1 0 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 2 2 4 5 2 19 52 18 7 6 2 1 1 2 2 1 1 1 1 1 0 1 1 1 4 11 2 2 3 18 39 7 3 1 2 8 39 50 3 2 1 0 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 96 96 s 1H | 76 76 d 1H J 77 | 74 73 d 1H J 22 | 71 70 dd 1H J 21 76 | 69 68 dd 1H J 47 82 | 68 67 dd 1H J 21 121 | 67 66 dd 1H J 22 82 | 44 44 s 2H | 25 24 p 1H J 55 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2ccccc2)CC1 | ir: 6 3 2 3 5 5 6 3 4 3 2 5 6 5 4 3 3 2 1 2 3 2 2 3 3 2 2 4 18 7 9 6 10 4 3 2 3 6 6 0 26 49 24 20 28 3 2 6 3 0 2 4 2 1 3 4 17 3 3 6 3 0 4 9 4 3 8 13 7 1 71 8 3 2 8 11 5 3 10 7 31 6 5 12 3 61 32 4 2 2 6 4 2 2 4 5 10 20 19 14 20 14 4 4 2 3 3 3 2 2 4 3 1 2 4 3 1 3 4 3 3 4 5 2 2 3 3 3 3 5 7 3 1 7 9 15 16 4 3 2 2 4 4 23 76 11 10 6 4 3 3 12 24 6 5 1 2 3 3 1 3 10 2 1 2 4 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 4 6 4 2 3 3 3 2 4 9 11 17 15 100 83 13 9 6 4 2 3 4 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 73 72 m 2H | 69 69 m 2H | 69 68 tt 1H J 13 77 | 33 33 t 4H J 47 | 32 32 dt 2H J 47 112 | 29 28 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C#N)c1cc(N)n(-c2cccc(O)c2)n1 | ir: 17 5 19 5 3 3 3 5 4 2 2 3 3 1 1 2 2 1 1 3 3 1 2 2 3 3 3 3 2 1 1 2 2 3 1 2 2 1 1 2 2 1 1 2 2 3 6 21 6 1 2 3 2 0 1 2 1 0 1 2 2 1 2 3 1 1 2 6 3 3 3 2 7 5 14 8 1 16 4 5 19 9 15 15 2 2 2 2 1 1 2 2 1 1 5 2 1 3 2 3 3 1 2 1 1 1 3 2 1 1 2 1 2 2 2 1 0 1 5 4 4 2 2 1 1 2 2 3 3 5 2 2 1 4 3 1 6 2 3 3 6 40 7 2 2 2 2 1 1 2 2 1 3 5 13 3 6 2 1 2 7 29 10 30 2 3 2 1 1 2 1 0 1 2 1 1 1 2 2 5 7 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 1 1 1 2 2 1 1 1 1 1 2 2 2 1 1 2 1 1 2 2 2 1 4 2 6 5 4 6 23 8 3 2 2 2 2 51 7 0 2 2 1 0 1 3 2 10 7 2 1 1 2 2 2 1 1 2 7 29 100 4 1 1 2 2 1 1 2 1 0 2 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 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 77 77 s 1H | 74 74 ddd 1H J 13 22 71 | 73 73 dd 1H J 72 79 | 70 69 t 1H J 22 | 68 67 ddd 1H J 11 22 79 | 58 57 s 1H | 50 50 s 2H | 18 18 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C(=O)OC(C)(C)C)CC3 | ir: 6 5 15 5 7 4 2 6 5 12 5 15 24 15 5 3 7 10 4 3 4 6 1 2 2 1 1 2 2 2 1 1 1 1 1 2 4 2 1 5 2 2 2 2 1 2 2 5 1 1 1 4 4 10 3 4 9 3 3 3 3 2 3 2 1 2 4 5 2 1 2 2 1 2 2 3 2 2 3 1 1 1 1 1 1 2 4 7 1 1 2 3 2 4 6 6 10 6 4 2 1 2 2 2 3 3 4 5 5 3 15 3 5 9 7 12 10 7 10 10 35 11 9 16 4 12 7 13 6 14 4 9 6 8 6 3 2 3 8 7 4 2 2 5 1 2 1 1 2 5 22 100 4 4 6 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 1 2 6 3 3 3 5 6 4 8 29 27 4 13 27 18 10 3 3 2 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 70 69 m 3H | 43 42 ddd 1H J 38 46 73 | 38 38 ddd 1H J 40 66 124 | 37 37 ddd 1H J 40 68 124 | 32 31 ddd 1H J 8 74 139 | 30 29 ddd 1H J 8 47 139 | 27 26 m 2H | 22 22 ddd 1H J 40 67 130 | 21 19 m 2H | 18 17 m 2H | 17 16 m 2H | 16 14 m 3H | 15 14 s 9H | 13 12 t 3H J 72 | 11 10 ddt 1H J 60 88 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cccc2c1C(=O)c1c(ccc([N+](=O)[O-])c1C(C)=O)C2=O | ir: 8 5 6 9 13 8 3 6 5 2 3 4 3 2 5 2 6 3 5 13 23 24 20 12 4 5 3 13 3 5 7 2 15 7 8 6 13 75 4 8 3 1 9 4 2 0 8 34 3 2 1 3 4 1 5 42 57 5 2 1 3 3 2 1 3 2 6 2 7 8 6 23 7 4 2 3 4 6 2 1 1 3 2 3 1 1 1 1 1 1 1 1 2 1 2 15 2 1 1 2 2 4 2 4 24 3 1 6 21 61 3 5 6 5 6 4 10 8 19 25 88 21 41 10 36 16 23 16 5 2 3 6 11 29 5 8 36 17 8 36 22 3 29 94 100 10 18 6 3 14 7 1 2 3 2 10 7 8 7 2 2 8 4 0 1 2 1 0 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 7 1 2 2 3 3 4 5 5 6 11 7 7 16 12 11 26 53 57 12 8 7 4 4 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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; 1HNMR: 84 84 d 1H J 92 | 83 83 m 2H | 80 80 dd 1H J 11 79 | 78 78 t 1H J 79 | 29 29 s 3H | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O | ir: 19 8 0 8 16 8 1 10 15 10 4 11 18 12 2 11 14 7 6 13 18 10 5 12 14 10 6 15 15 7 7 21 20 31 27 45 22 5 13 24 22 9 9 17 12 3 10 24 17 26 31 52 39 80 59 65 27 49 49 92 27 21 28 26 21 12 10 19 20 28 20 23 11 4 26 29 32 24 34 35 23 8 11 14 7 6 22 20 10 9 16 12 6 7 15 17 19 21 19 14 6 8 14 11 4 8 16 11 12 22 33 17 6 12 18 13 4 11 16 9 7 16 22 18 27 29 30 15 17 31 47 19 24 35 67 73 30 22 15 7 4 13 14 7 7 22 29 25 52 44 64 30 31 38 17 6 9 14 10 3 7 37 10 2 7 15 9 1 7 15 8 1 8 14 8 1 8 14 7 2 9 13 7 3 9 13 6 3 10 12 6 4 10 12 5 4 10 11 5 5 11 11 4 5 12 10 4 5 12 10 3 6 12 9 3 6 12 9 2 7 13 8 2 7 13 8 2 7 14 8 2 8 13 7 2 8 13 7 3 9 12 6 3 9 12 6 3 10 12 5 4 10 11 5 5 10 11 5 6 11 10 4 6 11 10 4 6 11 9 4 7 12 10 4 9 14 10 5 9 14 9 3 10 20 15 23 33 89 39 9 13 21 10 4 10 15 9 7 14 24 31 34 49 29 26 14 16 14 35 70 100 43 8 8 13 13 6 7 12 10 5 6 11 10 4 6 12 10 5 7 12 9 4 7 12 9 3 7 12 8 3 8 13 7 3 8 12 7 3 8 12 7 3 8 11 6 4 9 11 6 4 9 11 6 4 9 10 5 5 10 10 5 5 10 9 5 6 10 9 4 6 11 9 4 6 11 9 4 7 11 8 4 7 11 8 3 7 12 8 3; 1HNMR: 73 73 m 2H | 73 72 m 2H | 41 40 dddd 1H J 17 35 59 75 | 39 39 ddd 1H J 55 73 128 | 38 38 dddd 1H J 18 55 73 128 | 34 34 d 2H J 59 | 22 21 dddd 1H J 16 56 72 130 | 20 19 dddd 1H J 35 55 73 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1 | ir: 17 17 12 10 18 21 29 13 3 11 0 13 10 14 10 5 6 5 4 4 3 4 5 2 2 5 6 3 5 3 6 6 16 3 12 10 11 9 7 23 13 8 24 11 4 3 5 3 4 3 6 7 7 6 13 19 31 56 17 14 6 8 11 4 8 9 9 12 29 83 19 10 7 15 5 9 3 6 2 5 5 6 3 4 9 25 36 59 42 89 100 41 24 30 14 15 9 27 28 16 7 17 21 15 3 5 1 3 7 20 10 7 5 3 7 15 5 7 8 20 28 20 28 21 18 9 8 4 8 3 13 5 3 5 3 4 9 3 3 2 2 5 5 8 5 9 5 23 14 24 27 37 15 8 6 1 3 3 3 3 5 3 3 3 2 2 2 1 2 2 1 1 2 2 2 1 1 2 1 1 2 2 2 2 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 2 2 2 2 1 1 2 3 2 2 2 5 7 6 4 4 3 5 6 7 5 3 6 4 9 28 34 64 27 31 58 40 33 22 9 10 7 4 2 3 3 5 43 11 5 2 2 2 2 2 1 3 3 2 4 6 35 18 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 m 3H | 73 73 dddd 1H J 18 40 79 88 | 72 71 m 5H | 69 68 s 1H | 54 53 dd 2H J 9 35 | 42 41 d 2H J 59 | 39 39 t 2H J 9 | 29 29 s 3H | 12 11 hept 1H J 60 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(C(=O)C(C)C)c2ccc(C(N)=O)cc2n1Cc1ccccc1Cl | ir: 3 3 4 4 3 4 4 4 3 3 4 4 6 4 4 7 5 4 4 4 3 5 4 3 5 4 4 4 4 3 4 4 4 6 5 5 4 5 11 8 5 7 7 10 4 6 4 3 4 3 3 3 3 4 4 4 7 4 3 3 3 4 4 4 3 4 4 5 3 3 3 4 4 6 8 4 4 4 3 3 3 3 3 3 3 4 3 3 4 11 7 4 3 4 3 4 3 3 3 4 3 3 3 3 3 3 4 3 4 3 5 4 4 4 4 3 3 4 7 4 4 4 4 4 4 8 5 5 3 4 5 3 3 3 4 3 6 4 4 3 3 4 4 3 4 4 8 8 6 4 21 3 3 8 7 2 4 12 100 17 7 0 5 6 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 4 3 3 4 3 4 3 4 4 4 5 7 6 14 12 12 8 5 4 4 4 3 3 3 3 3 3 3 3 3 3 5 4 3 3 3 3 3 3 3 3 3 3 3 4 34 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 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 80 79 dd 1H J 7 77 | 80 79 m 2H | 74 73 m 1H | 73 73 s 2H | 73 72 m 3H | 55 55 s 2H | 33 32 hept 1H J 68 | 29 28 t 2H J 64 | 17 16 h 2H J 68 | 12 11 d 6H J 69 | 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. |
COCCOc1ccc(C)c(Br)c1 | ir: 1 1 2 2 2 1 2 2 3 1 1 1 4 5 4 6 8 5 6 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 3 1 1 3 4 0 1 1 3 2 1 1 1 0 1 1 1 2 20 30 47 10 7 24 17 2 3 3 2 2 9 34 28 57 40 28 30 9 4 3 3 2 3 5 4 3 2 1 3 0 1 1 4 12 8 1 1 3 11 25 10 7 6 4 1 1 1 1 1 1 1 2 4 1 2 1 0 1 2 7 2 3 3 4 3 2 1 2 2 3 2 3 1 1 3 2 1 1 1 0 0 1 1 1 0 2 7 6 1 1 1 0 0 3 32 25 4 6 15 22 5 2 2 1 1 2 4 28 6 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 3 2 2 4 3 1 1 3 1 1 2 5 7 29 21 18 33 7 100 2 2 4 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1; 1HNMR: 71 71 dq 1H J 10 83 | 70 70 d 1H J 21 | 68 68 dd 1H J 22 84 | 42 41 t 2H J 49 | 37 36 t 2H J 50 | 34 34 s 2H | 24 24 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1OCCNCc1cccnc1 | ir: 5 6 11 11 4 3 1 2 3 7 4 3 3 2 2 2 2 3 2 5 5 4 4 5 6 2 2 3 4 5 13 15 10 26 13 9 10 14 17 100 75 15 69 21 7 12 10 5 38 40 20 0 4 5 8 8 19 12 23 32 14 20 16 7 11 12 17 8 19 19 19 8 11 9 9 7 4 6 7 2 8 5 2 4 14 7 5 1 3 2 4 3 4 3 4 6 4 7 16 3 2 2 2 2 3 2 5 4 6 25 34 52 41 31 49 45 18 6 10 11 11 26 6 31 11 7 2 6 7 14 5 5 5 5 7 44 49 12 10 21 11 3 16 19 5 2 4 5 12 16 5 7 9 17 7 4 2 4 16 11 5 1 1 3 2 0 1 3 1 0 2 3 2 0 2 3 2 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 3 3 4 5 3 3 3 3 3 3 4 14 15 5 15 79 89 56 13 0 3 6 4 2 3 4 2 2 4 5 4 4 8 9 54 59 39 17 5 4 3 3 1 2 3 2 2 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 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 2 1 1 2 1 1 1 2; 1HNMR: 86 86 dq 1H J 10 22 | 85 84 ddd 1H J 13 20 42 | 78 77 dtt 1H J 9 20 79 | 73 72 dd 1H J 43 79 | 70 68 m 4H | 45 44 tt 1H J 51 64 | 42 41 t 2H J 42 | 40 40 dt 2H J 9 63 | 39 38 s 2H | 32 31 dt 2H J 42 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)[C@@H]1CC[C@@H](Oc2ccc3nc(CN4CCC(C(=O)O)C4)cc(C4CC4)c3c2)CC1 | ir: 5 3 5 3 6 3 3 6 4 9 7 10 6 12 8 9 4 6 6 19 27 56 100 79 17 11 14 3 0 4 3 4 5 6 3 1 3 11 8 5 6 7 2 1 1 3 3 2 2 6 4 9 3 8 3 2 24 42 5 6 5 3 6 4 7 5 4 12 25 7 7 3 3 9 11 6 11 22 31 46 18 25 24 14 10 7 9 7 6 18 3 4 6 4 2 8 10 5 3 2 3 5 3 24 5 2 3 4 11 4 8 11 4 8 2 5 5 4 3 5 9 6 4 9 6 5 2 3 1 4 5 5 6 4 3 3 3 1 2 6 10 8 15 15 21 11 15 19 3 6 6 17 10 2 5 8 25 4 16 5 2 2 2 4 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 5 4 5 2 5 5 13 9 8 16 11 22 55 29 7 9 5 2 2 3 5 3 19 5 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 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 0 1 1; 1HNMR: 79 78 dd 1H J 7 84 | 72 72 d 1H J 10 | 71 71 m 2H | 45 44 tt 1H J 26 53 | 39 38 qd 2H J 8 131 | 34 33 m 1H | 32 30 m 3H | 30 29 ddd 1H J 51 70 120 | 27 26 tt 1H J 38 49 | 22 21 ddt 1H J 48 67 119 | 20 18 m 3H | 17 16 m 6H | 15 14 m 4H | 11 10 ddtdt 1H J 15 30 56 70 99 | 9 8 d 9H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1COCCN1C1CCN(Cc2ccccc2)CC1 | ir: 12 7 24 6 14 16 28 12 31 8 4 6 10 12 30 6 7 6 6 10 22 17 15 83 39 21 17 9 12 18 38 34 80 25 9 12 12 17 49 38 81 87 21 14 10 20 11 23 24 29 17 47 15 5 16 22 14 4 11 8 11 6 7 7 5 8 14 2 61 6 8 13 6 23 32 9 9 10 25 17 27 30 50 52 19 11 16 13 12 28 38 9 22 5 10 20 14 15 34 14 35 10 12 8 3 7 13 13 0 12 9 6 13 14 11 5 3 6 11 7 30 17 23 19 9 9 19 33 19 28 9 14 17 25 11 44 15 22 14 8 10 10 9 65 21 12 7 7 9 57 100 14 9 7 5 3 4 5 4 3 4 5 4 2 3 5 4 2 4 5 4 2 4 5 4 3 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 5 4 2 4 5 4 2 4 5 4 2 4 5 3 2 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 4 6 4 3 4 6 6 4 15 17 14 7 6 9 9 6 7 27 36 22 30 100 49 12 7 5 5 5 5 4 4 4 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 5 4 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3; 1HNMR: 73 72 m 5H | 43 43 p 1H J 59 | 41 41 s 2H | 38 38 dd 2H J 48 58 | 36 36 m 2H | 36 35 d 2H J 8 | 28 27 ddd 2H J 50 78 121 | 25 24 ddd 2H J 49 77 119 | 20 19 dddd 2H J 51 59 79 119 | 18 17 dddd 2H J 50 58 79 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=Cc2c(F)c(Cl)cc(Cl)c2OC1C(F)(F)F | ir: 11 14 6 9 10 10 6 7 7 12 6 5 8 4 4 5 6 8 10 16 16 9 66 9 12 15 21 7 5 5 6 6 5 3 3 5 5 3 4 7 8 0 17 51 36 16 12 4 4 7 17 6 7 6 4 5 6 5 4 7 6 16 13 5 31 72 76 24 6 18 8 100 12 8 11 6 4 3 5 4 5 4 5 4 8 4 9 11 5 4 4 4 4 3 5 4 4 5 9 24 11 27 27 9 4 6 7 8 1 35 19 58 58 19 21 18 33 33 12 22 11 10 7 7 4 5 5 4 9 7 12 15 5 12 97 6 5 4 4 5 4 9 80 34 7 4 5 14 6 8 69 5 5 4 4 5 5 4 5 4 4 4 4 30 4 4 4 3 4 4 4 4 4 5 4 4 4 4 4 4 4 3 4 4 3 4 3 3 4 4 3 3 4 4 3 3 3 4 3 3 4 3 3 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 4 3 4 4 4 4 4 4 4 3 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 4 4 5 5 5 4 5 6 4 12 8 10 24 7 8 18 18 37 22 17 22 77 13 4 5 4 7 4 5 4 3 4 4 3 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3; 1HNMR: 79 79 dd 1H J 18 48 | 76 75 d 1H J 46 | 53 52 qd 1H J 18 115 | 43 42 q 2H J 71 | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)NCc2cccc(Oc3ccccc3Cl)c2)c(N)n1 | ir: 3 1 1 2 2 3 3 10 8 8 11 6 5 3 6 5 4 6 9 7 5 4 6 5 6 6 1 1 2 3 3 6 2 2 2 1 2 3 2 3 4 17 46 38 51 3 10 12 9 4 2 2 2 4 2 1 1 1 2 1 4 2 2 6 2 2 3 3 2 4 2 1 2 1 1 3 1 5 5 4 3 3 1 1 1 1 1 2 6 5 1 1 2 1 1 1 2 4 3 1 2 1 1 1 1 1 1 1 1 1 1 3 4 1 1 1 1 1 1 2 3 2 6 2 2 1 1 2 1 1 1 1 1 2 1 2 5 11 6 4 23 3 6 12 8 5 5 7 10 11 15 8 7 9 18 45 21 7 4 8 10 4 2 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 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 20 16 13 5 3 1 2 3 1 0 1 2 1 1 1 2 2 1 10 27 13 2 4 4 6 19 25 4 1 2 3 23 100 17 2 1 1 1 0 1 1 1 1 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 79 t 1H J 57 | 78 77 d 1H J 82 | 74 74 dd 1H J 14 79 | 73 73 m 2H | 72 71 ddt 1H J 10 20 90 | 71 70 td 1H J 13 77 | 70 70 d 1H J 12 | 70 70 s 3H | 69 69 m 2H | 68 68 dt 1H J 8 84 | 44 44 dt 2H J 8 55 | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(C)cc2nc(CO)n(-c3ccccc3C(F)(F)F)c(=O)c2c1C | ir: 25 14 26 13 13 8 13 11 16 13 5 20 11 13 22 8 7 11 11 9 11 8 7 6 5 8 8 6 6 6 12 6 5 6 10 11 27 19 13 4 9 45 82 29 9 9 9 9 49 10 9 9 7 8 6 6 7 6 7 5 6 6 10 6 13 11 6 7 9 16 8 13 11 11 23 7 8 16 7 8 9 9 12 8 9 9 11 16 33 60 23 15 7 13 11 9 5 13 29 100 30 9 10 16 8 11 14 10 8 19 18 6 8 9 14 8 11 11 16 9 7 7 9 9 10 5 9 7 8 8 9 9 8 7 7 10 18 14 7 23 13 8 7 16 22 9 23 19 25 35 6 6 6 5 5 8 6 2 47 15 20 0 21 0 6 8 5 3 5 6 5 4 5 6 5 4 5 5 5 4 5 5 5 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 9 6 6 6 7 7 6 6 6 7 8 9 12 17 12 10 41 43 7 7 8 6 6 18 94 37 9 7 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 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; 1HNMR: 77 76 dddd 1H J 11 24 51 91 | 76 76 m 1H | 75 74 m 2H | 73 73 s 1H | 44 44 d 2H J 58 | 44 43 q 2H J 64 | 34 34 t 1H J 58 | 28 27 s 3H | 25 25 s 3H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(O)C2CC3CC(O)(C2)CC1(O)C3 | ir: 10 6 6 4 7 8 4 4 6 2 2 2 3 3 3 2 2 1 2 4 3 1 1 2 3 2 1 2 1 1 1 2 3 2 2 3 2 2 1 1 2 0 1 2 2 1 1 2 5 1 1 1 1 2 1 2 2 4 2 4 2 1 3 4 1 0 3 11 2 4 15 7 7 40 24 13 17 36 15 27 21 31 10 17 13 24 15 10 21 15 19 12 12 9 12 19 8 6 9 9 5 8 7 10 1 3 4 4 3 4 9 6 6 3 4 3 5 4 6 5 4 3 4 4 6 10 13 6 7 13 7 8 6 2 3 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 3 4 2 1 3 5 5 4 4 5 4 3 4 10 11 10 5 2 3 2 3 8 8 10 33 100 68 12 8 8 4 4 3 2 1 2 2 2 1 2 3 1 1 1 2 2 1 1 2 3 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 47 47 s 1H | 43 43 s 1H | 32 32 s 1H | 23 22 d 1H J 143 | 21 19 m 6H | 18 17 m 3H | 17 16 dd 1H J 47 133 | 16 15 dt 1H J 54 130 | 12 12 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2c(C(=O)C3CC3)c(C)nc3sc4c(c23)CCC4)cc1 | ir: 5 6 8 6 15 9 7 4 3 7 5 5 3 8 30 32 7 4 6 9 6 17 10 4 7 7 4 3 4 3 3 4 4 3 5 4 5 2 3 18 5 3 19 30 5 3 4 2 9 4 3 5 7 7 38 11 9 7 6 4 1 1 3 3 3 4 2 6 14 43 9 3 2 1 3 13 4 10 3 3 2 2 9 11 3 6 4 13 3 2 6 3 1 1 2 2 2 4 10 3 3 2 1 3 11 5 2 2 4 4 5 5 17 10 15 33 41 13 7 5 2 2 5 11 10 12 2 3 5 3 2 1 0 5 11 9 7 3 2 3 8 18 23 100 2 20 27 76 71 86 4 13 14 18 32 11 2 2 2 0 2 2 1 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 4 3 1 1 1 2 4 6 2 6 2 5 10 18 21 25 39 48 15 11 16 14 3 3 1 3 2 1 2 1 1 1 2 2 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 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 81 80 m 2H | 77 77 m 2H | 39 39 s 3H | 30 30 t 2H J 52 | 29 28 m 3H | 27 27 s 3H | 23 23 p 2H J 55 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1cc(C(O)c2ccccn2)ccc1OCc1ccccc1 | ir: 14 4 3 14 16 26 21 9 7 9 5 5 2 3 2 2 3 5 4 3 2 1 2 3 8 8 7 9 8 7 5 4 3 8 5 6 11 24 35 31 33 10 13 4 2 4 4 4 2 3 3 1 5 17 34 10 3 4 3 2 1 2 1 0 8 8 11 13 11 6 14 12 4 3 5 5 2 4 5 15 7 11 13 6 7 9 24 74 44 29 12 5 6 2 0 2 3 4 5 1 3 5 3 1 2 1 0 1 3 1 0 1 2 2 0 3 4 4 4 2 3 4 0 2 2 2 1 3 9 16 2 2 2 5 10 31 29 4 2 1 2 3 14 15 1 2 5 10 10 6 9 9 3 7 7 5 21 16 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 3 6 16 22 46 100 54 24 11 3 7 6 33 52 13 5 3 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 87 86 dd 1H J 17 45 | 77 76 td 1H J 16 74 | 75 75 dt 1H J 9 80 | 74 73 m 5H | 73 73 m 1H | 70 70 m 1H | 69 69 m 2H | 58 57 m 1H | 52 51 t 2H J 9 | 46 46 hept 1H J 55 | 44 43 d 1H J 53 | 13 13 d 6H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(Cl)ccnc1CC#N | ir: 2 2 4 3 3 12 14 8 2 3 4 3 4 5 12 17 3 5 4 3 3 7 13 4 2 3 3 2 2 3 3 1 3 6 4 1 2 6 27 63 7 1 3 21 20 15 7 4 3 3 5 3 2 2 2 5 6 6 3 2 3 6 4 19 3 3 4 5 2 18 32 14 30 18 3 3 3 8 3 2 3 3 2 2 3 3 2 2 4 20 14 6 6 12 11 7 5 5 5 10 45 3 4 3 3 3 3 2 3 3 2 4 8 14 15 9 5 6 6 7 5 3 7 3 3 4 20 13 14 10 4 3 3 3 2 2 2 3 3 3 2 2 2 2 3 3 8 4 13 100 9 8 3 8 5 5 18 5 3 4 4 2 2 3 2 2 2 3 2 2 2 3 2 3 2 2 2 4 2 70 2 0 2 4 2 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 2 4 3 3 2 3 3 3 5 4 3 3 4 4 4 9 14 7 6 7 19 12 4 4 5 5 3 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 83 83 d 1H J 37 | 72 72 d 1H J 37 | 40 40 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. |
CC1(C)C2CCC(CCN3CCC4(CC3)C(=O)N(CCCCl)CN4c3ccccc3)C1C2 | ir: 34 6 4 10 11 9 11 4 4 16 8 20 26 8 4 3 3 1 4 3 4 2 0 5 3 2 0 4 16 5 22 59 62 13 10 9 10 8 6 6 16 30 76 3 5 6 6 2 5 5 6 6 3 3 1 4 11 7 5 27 5 6 8 6 4 6 9 38 18 31 11 1 16 34 7 4 5 8 15 8 23 29 8 11 25 6 11 30 48 25 9 5 8 5 15 13 13 15 8 6 10 29 62 8 3 7 4 9 10 12 6 17 17 24 6 15 16 19 24 23 60 12 19 5 6 26 16 18 16 16 14 7 7 12 32 41 13 22 5 4 3 8 29 26 19 17 21 24 55 12 7 29 19 17 6 1 1 1 1 0 6 12 4 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 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 1 0 0 0 1 1 1 1 0 1 1 2 4 4 5 16 12 19 3 17 13 13 13 14 14 32 34 51 100 22 19 26 18 5 7 7 1 5 5 1 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 69 68 tt 1H J 14 79 | 68 67 m 2H | 43 42 s 1H | 37 36 t 2H J 38 | 35 34 t 2H J 47 | 30 29 ddd 2H J 40 68 125 | 28 27 ddd 2H J 41 69 125 | 26 25 dt 1H J 75 121 | 25 24 dt 1H J 76 123 | 23 22 tdp 1H J 15 46 73 | 22 21 ddd 2H J 40 68 121 | 21 20 m 2H | 20 20 dd 1H J 59 119 | 20 19 m 3H | 18 15 m 6H | 14 13 m 2H | 10 9 dt 6H J 15 167 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)c1cccc2nc3n(c12)CC(CC(=O)O)N3c1ccc(Cl)cc1Cl | ir: 3 2 2 1 2 2 8 6 12 4 7 10 8 20 18 13 10 4 13 30 2 99 37 32 14 11 6 3 3 3 2 3 7 1 2 2 3 4 6 3 2 1 1 2 4 5 5 19 46 20 3 2 2 6 23 37 7 3 3 3 1 1 3 2 1 2 8 21 4 4 2 3 4 4 6 7 15 23 13 43 8 25 39 20 8 5 19 16 4 17 5 4 3 1 4 6 3 3 10 3 3 6 12 3 2 2 3 3 9 5 3 3 5 3 4 3 1 7 9 7 9 22 6 5 8 5 4 2 1 4 6 4 11 13 6 5 3 2 4 8 100 21 46 57 9 17 10 55 22 44 3 4 19 3 2 1 1 1 4 11 3 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 3 2 3 1 4 7 3 4 2 4 4 1 3 11 14 28 13 97 42 5 6 3 2 1 3 7 41 26 6 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 74 dd 1H J 11 69 | 74 73 m 2H | 73 73 d 1H J 85 | 72 72 dd 1H J 21 85 | 69 69 dd 1H J 13 71 | 47 46 m 2H | 44 43 m 1H | 35 34 q 4H J 70 | 30 29 m 1H | 28 27 m 1H | 12 11 t 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncc(Cl)c(C(=O)Nc2ccn3cc(-c4ccccc4)nc3n2)n1 | ir: 11 5 1 6 10 5 1 6 10 5 2 7 20 6 2 9 14 5 4 7 10 8 5 13 8 4 3 23 9 13 21 32 24 15 3 9 8 4 6 13 12 16 13 19 16 11 30 63 21 24 11 12 8 10 61 25 10 3 8 10 7 8 16 19 32 20 9 13 7 13 7 10 9 16 12 9 5 3 9 10 8 3 10 9 5 4 14 7 3 4 14 10 3 4 9 7 3 4 8 7 3 5 20 8 3 5 9 8 4 8 9 6 3 6 9 6 2 6 9 6 3 6 20 9 3 8 7 5 4 12 12 59 12 16 6 6 8 18 8 10 11 8 16 100 0 33 20 19 3 16 12 11 4 11 11 24 6 12 7 1 41 12 10 2 5 11 6 0 5 10 5 0 5 10 5 1 6 10 5 1 6 9 4 1 6 9 4 2 7 8 4 2 7 8 3 2 7 8 3 3 8 7 3 3 8 7 2 4 8 7 2 4 8 6 2 4 8 6 2 4 9 6 1 5 9 5 1 5 9 5 1 5 9 5 2 6 9 4 2 6 8 4 2 6 8 4 2 6 8 4 3 7 7 3 3 7 7 3 3 7 7 3 4 7 7 3 4 8 6 3 5 8 6 2 4 8 6 2 6 10 8 3 7 10 8 11 14 39 26 20 20 35 9 3 8 9 6 2 7 8 4 2 7 8 4 3 8 9 5 8 19 49 12 4 8 8 4 4 7 6 3 4 7 6 3 4 7 6 3 4 8 6 2 5 8 5 2 5 8 5 2 5 8 5 2 5 8 5 2 6 8 5 3 6 8 4 3 6 7 4 3 6 7 4 3 6 7 4 3 7 7 4 4 7 6 3 4 7 6 3 4 7 6 3 4 7 6 3 5 8 6 3 5 8 5 2 5 8 5 2; 1HNMR: 94 94 s 1H | 90 89 d 1H J 78 | 86 86 s 1H | 83 83 s 1H | 78 78 m 2H | 75 74 m 2H | 74 74 m 1H | 70 70 d 1H J 75 | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(C(O)c2cccs2)CC1 | ir: 2 3 2 9 8 2 5 3 3 3 15 16 7 4 2 4 4 4 2 2 2 2 1 2 6 1 1 1 2 1 1 2 2 1 1 2 2 2 4 17 15 8 3 2 2 2 1 1 1 1 1 2 2 0 2 2 3 1 1 3 1 0 2 1 1 1 2 4 2 3 3 2 2 2 2 2 1 3 3 3 3 5 5 7 9 61 12 27 21 3 3 1 1 6 2 1 2 2 1 1 1 1 3 1 3 2 2 4 8 3 1 3 2 5 13 7 4 4 7 12 6 6 11 6 6 4 2 4 3 9 11 9 3 5 4 1 0 3 6 2 1 2 2 1 1 6 5 2 2 4 4 100 6 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 2 2 4 2 3 5 3 5 4 2 4 5 9 3 3 2 4 17 23 14 3 5 5 48 44 3 4 4 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 74 74 dd 1H J 16 53 | 71 71 ddd 1H J 7 18 68 | 71 70 dd 1H J 53 68 | 46 45 m 1H | 38 37 d 1H J 48 | 37 36 ddd 2H J 60 88 121 | 34 33 ddd 2H J 60 88 123 | 23 22 dp 1H J 52 68 | 20 19 dddd 2H J 53 60 88 126 | 17 16 dddd 2H J 52 60 88 126 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(-c2c3ccccc3cc3sc4ccccc4c23)cc1OC(C)=O | ir: 3 3 1 4 5 3 4 4 4 2 1 3 6 2 5 15 7 6 4 3 3 9 9 4 4 3 2 3 3 1 2 3 3 1 1 5 3 1 2 3 3 2 46 63 8 3 3 7 2 2 3 4 2 5 13 6 34 2 2 6 8 2 2 3 2 1 14 7 6 8 11 14 2 1 4 6 4 2 3 4 3 1 3 4 16 10 5 3 1 3 3 7 1 2 6 5 1 2 11 5 3 2 4 4 1 4 5 3 0 2 3 2 0 2 3 2 2 4 6 2 3 8 9 17 25 10 19 6 2 3 3 2 2 8 11 1 19 12 5 3 5 16 29 35 43 44 13 18 30 15 6 5 7 13 14 2 2 6 3 1 1 3 2 1 1 3 6 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 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 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 3 3 3 2 1 1 4 4 1 2 4 5 2 7 11 10 10 30 100 72 39 16 11 3 2 2 2 2 1 2 3 1 1 2 2 1 2 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 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0; 1HNMR: 85 85 d 1H J 22 | 82 81 m 1H | 80 79 m 3H | 76 75 m 2H | 75 74 dd 2H J 32 51 | 74 74 dd 1H J 17 85 | 73 73 d 1H J 84 | 73 72 d 1H J 18 | 23 23 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1nc([C@H](N)Cc2ccc3ccccc3c2)sc1-c1ccccc1 | ir: 3 4 0 2 2 2 1 2 2 2 10 19 12 8 9 6 12 8 2 13 2 1 1 2 3 9 8 3 2 4 5 4 6 2 69 54 7 3 3 11 18 55 57 14 2 2 3 4 2 0 1 2 4 4 9 4 2 1 2 5 5 5 5 14 13 1 1 5 8 8 6 11 7 6 4 3 6 7 14 25 31 11 100 42 12 6 31 39 12 7 6 3 4 8 13 3 0 6 3 2 1 1 4 15 13 4 9 3 2 2 4 3 1 2 3 2 4 4 4 15 6 12 8 6 2 9 12 30 30 11 7 3 6 6 11 34 4 2 1 1 1 2 4 16 14 13 9 6 5 2 3 10 5 1 2 4 7 87 56 3 2 2 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 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 2 2 3 3 4 4 6 8 18 67 17 14 5 6 3 5 3 3 2 2 5 3 3 4 5 2 34 64 28 32 13 84 72 9 4 4 1 2 2 59 37 4 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 78 77 m 4H | 77 76 m 2H | 76 75 ddd 1H J 13 68 86 | 75 74 m 4H | 73 72 ddq 1H J 7 22 86 | 69 69 s 2H | 47 46 p 1H J 55 | 34 33 ddt 1H J 9 55 156 | 31 30 ddt 1H J 9 55 156 | 30 30 d 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[O-][n+]1nc(CCCN2CCOCC2)nc2cc3c(cc21)CC(CO)C3 | ir: 2 2 4 2 0 2 3 1 2 2 2 2 4 2 3 1 2 3 6 2 3 3 2 6 9 8 10 9 4 3 2 2 2 4 2 1 2 2 1 0 2 5 8 36 15 14 4 1 1 3 6 2 2 3 10 7 4 4 2 1 2 2 2 4 3 3 5 8 17 25 19 6 8 6 2 1 2 3 4 4 22 6 2 1 4 3 22 11 11 11 29 7 24 13 2 2 5 3 4 3 6 8 1 2 3 3 1 3 4 7 6 2 4 4 6 4 4 3 1 3 3 2 5 4 40 6 6 7 5 2 1 2 3 2 5 9 6 1 1 4 22 3 24 4 20 4 1 2 1 0 1 2 3 4 48 9 3 72 6 2 1 1 1 2 2 80 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 2 2 1 2 3 3 3 3 3 6 5 10 4 5 2 3 3 4 4 21 8 9 39 20 7 6 4 8 7 26 100 10 5 3 4 2 2 2 1 2 3 1 2 2 3 1 1 2 2 2 3 4 3 1 1 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 38 37 s 1H | 37 37 s 1H | 37 37 m 3H | 37 36 ddd 1H J 43 52 112 | 35 34 ddd 1H J 44 52 113 | 34 33 t 1H J 52 | 31 31 s 1H | 26 25 m 6H | 25 24 t 2H J 90 | 22 21 m 3H | 19 18 m 2H | 18 17 tt 2H J 58 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1(N2CCCCC2)CCSCC1 | ir: 7 23 9 2 3 1 1 4 2 1 1 1 1 2 1 0 1 2 1 0 1 1 2 1 1 2 8 4 5 8 4 3 1 1 3 4 3 2 1 1 1 1 1 2 3 1 2 4 6 5 4 4 9 5 9 3 3 4 3 1 4 1 1 1 1 2 1 4 5 2 3 2 9 1 1 1 1 1 1 1 1 1 4 6 26 5 8 7 12 3 4 2 7 5 6 5 3 6 4 4 1 3 3 6 15 27 20 15 30 26 14 16 3 6 8 4 5 5 12 22 5 6 5 3 7 3 1 2 2 3 3 7 4 4 4 4 5 8 6 2 2 2 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 1 1 1 1 1 2 2 2 5 6 12 10 4 3 3 3 1 4 100 46 3 3 1 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 0 0 0 0 0 0 0 0; 1HNMR: 29 28 ddd 2H J 40 68 130 | 28 27 m 3H | 27 27 d 2H J 12 | 27 27 s 1H | 23 22 ddd 2H J 40 68 110 | 21 20 ddd 2H J 42 68 113 | 17 16 m 4H | 15 15 p 2H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nc2n(CCN3CCOCC3)ccn2c(=O)c1OC(C)=O | ir: 19 7 2 2 3 1 1 1 2 1 8 1 3 1 1 1 1 1 2 4 6 5 2 6 9 3 4 1 1 1 2 10 5 3 3 2 10 2 2 15 3 2 4 12 2 2 4 1 1 1 13 3 2 2 1 2 2 1 1 0 2 1 1 2 1 1 5 1 2 6 3 3 2 4 2 2 4 1 0 1 1 3 23 8 2 7 2 2 1 1 1 1 3 13 11 2 1 2 5 2 4 5 3 4 3 3 1 1 4 5 1 1 1 3 1 2 1 1 1 2 3 2 9 15 11 5 3 1 1 3 2 1 2 3 4 1 1 1 1 1 1 0 0 4 100 33 8 1 1 2 6 1 1 1 1 0 1 1 0 0 1 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 5 5 2 2 1 1 3 23 5 4 4 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; 1HNMR: 75 74 m 2H | 38 38 s 2H | 38 37 td 2H J 8 61 | 37 37 m 4H | 27 26 t 2H J 60 | 25 24 m 4H | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)C(C(=O)c2ccccc2)N=C(c2ccccc2Cl)c2ccc(C(F)(F)F)cc21 | ir: 3 2 6 3 4 5 1 1 9 6 13 3 3 3 4 4 4 3 2 5 6 6 2 5 7 5 0 2 2 8 5 8 14 4 4 21 4 14 14 54 9 44 31 17 5 2 2 1 6 1 2 2 2 9 11 3 1 0 1 2 1 2 3 2 1 1 8 8 21 1 7 4 2 3 8 3 4 4 7 2 5 3 2 1 1 0 1 2 2 2 4 1 1 1 1 1 0 1 26 10 12 3 1 3 4 2 4 2 11 3 2 2 3 14 7 4 4 3 5 11 29 10 6 4 8 10 10 12 4 5 3 4 5 3 9 23 9 3 9 9 8 21 27 5 20 10 10 8 15 23 3 3 2 3 3 10 2 2 2 2 1 2 1 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 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 5 5 3 7 5 10 27 100 40 16 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 80 80 dq 2H J 18 84 | 79 78 ddt 1H J 13 35 108 | 77 77 dq 1H J 9 19 | 76 75 m 3H | 75 75 dd 1H J 15 79 | 75 74 m 3H | 74 73 td 1H J 16 77 | 55 55 s 1H | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C2CC3(CO3)CC2CN1c1ccc(OC(F)(F)F)cc1 | ir: 5 4 9 4 2 5 3 3 3 4 3 3 3 3 5 2 1 3 4 6 6 2 3 4 3 2 5 12 3 5 2 3 3 2 3 5 12 11 15 8 7 7 7 3 4 3 4 5 5 3 3 5 4 5 9 18 17 8 8 6 3 3 4 2 2 2 2 3 2 3 3 5 3 2 3 2 3 2 4 3 6 15 3 2 2 3 2 4 4 4 9 10 8 6 12 35 26 47 48 62 11 100 23 7 3 3 8 26 14 16 11 3 1 2 3 4 0 3 6 3 2 4 5 5 12 7 7 5 7 8 4 3 4 4 2 2 1 2 2 1 1 2 2 1 3 3 3 20 70 97 20 15 9 13 7 3 4 8 3 1 2 3 15 3 2 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 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 2 2 2 1 1 2 2 1 2 2 2 2 2 3 3 3 5 6 5 6 2 3 9 14 7 15 33 18 57 58 34 15 6 3 3 5 6 4 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 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 2 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 2 1 1 2 2 1 1 2 1 1; 1HNMR: 74 74 m 2H | 72 71 m 2H | 41 40 dd 1H J 26 115 | 38 38 dd 1H J 27 115 | 31 31 dt 1H J 33 67 | 28 28 d 1H J 37 | 27 26 d 1H J 37 | 26 25 dtt 1H J 26 37 63 | 24 23 dd 1H J 38 133 | 23 22 dd 1H J 33 132 | 21 20 dd 1H J 33 131 | 20 19 dd 1H J 37 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCCO/N=C(\C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | ir: 3 6 6 5 5 8 11 9 14 7 12 10 24 27 18 17 21 30 11 64 59 62 8 11 5 4 5 4 3 8 14 19 72 38 11 2 5 8 5 7 51 28 29 6 3 4 3 3 2 2 2 1 2 3 2 2 2 3 3 3 3 4 3 2 4 4 4 12 19 18 12 5 3 7 4 10 16 19 30 38 13 23 23 17 5 6 4 2 8 3 1 1 2 2 1 3 10 5 1 3 5 15 6 4 2 6 16 5 8 7 4 4 7 8 23 7 9 5 4 5 4 2 1 3 7 9 15 9 5 3 1 4 4 3 0 46 29 15 16 76 44 10 42 21 43 17 7 5 2 3 1 2 3 9 2 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 3 3 3 3 3 7 8 26 21 16 28 100 82 34 11 5 5 4 4 4 45 71 13 3 3 1 1 1 1 1 2 3 4 10 3 30 66 13 4 3 3 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 m 16H | 70 70 s 1H | 65 65 s 1H | 42 42 t 2H J 55 | 29 29 t 2H J 55 | 21 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc(N=Nc2ccc(N=Nc3ccc(O)c4ccccc34)cc2)c2ccccc12 | ir: 4 3 3 3 3 1 4 2 5 4 4 7 5 5 3 5 5 2 2 5 6 4 2 6 6 3 2 2 4 2 1 2 1 1 1 3 2 2 2 3 2 4 3 6 65 9 2 3 4 4 7 6 14 35 69 31 15 4 11 7 2 0 2 4 1 2 3 5 3 11 3 3 2 6 6 15 6 23 12 15 22 65 22 7 6 5 10 14 9 15 15 10 12 9 7 2 2 2 3 5 4 1 2 2 0 4 22 2 1 4 8 13 9 3 2 2 0 2 2 1 1 2 2 2 5 2 3 3 5 20 24 11 16 16 6 3 4 6 10 1 1 6 2 2 2 2 3 5 33 55 43 32 16 3 2 1 1 3 3 1 1 3 7 1 1 4 3 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 2 2 1 1 1 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 3 2 1 2 2 2 0 3 3 2 3 3 9 11 17 65 100 57 15 7 5 8 5 18 69 51 15 3 3 3 3 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 88 87 dd 1H J 14 81 | 84 84 s 1H | 82 81 m 4H | 79 79 d 1H J 84 | 78 78 s 4H | 77 76 m 2H | 76 75 m 2H | 75 75 ddd 1H J 13 72 80 | 72 71 d 1H J 75 | 71 71 d 1H J 84 | 28 28 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)cc1S(C)(=O)=O | ir: 5 2 3 2 1 2 7 9 5 7 20 10 2 2 2 3 2 2 2 1 1 2 2 1 3 2 2 1 1 2 2 1 3 2 2 3 5 13 10 2 1 2 1 1 1 2 1 1 1 2 2 4 5 24 24 2 4 6 3 2 1 2 2 5 2 19 100 30 9 4 2 1 2 3 2 1 4 6 2 5 29 20 8 8 6 38 37 4 3 2 2 1 2 4 3 4 2 2 2 3 17 7 2 2 2 6 15 23 6 2 2 2 2 3 3 14 5 3 3 5 21 20 7 2 2 1 1 3 3 2 1 1 2 1 0 2 2 1 2 2 24 57 1 3 2 1 1 2 72 5 2 1 7 2 2 2 1 1 2 9 10 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 3 7 2 2 2 2 1 1 2 2 0 3 4 4 18 28 24 33 32 26 4 2 3 2 2 1 1 1 1 1 1 2 2 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 79 d 1H J 21 | 75 75 dd 1H J 22 84 | 71 70 d 1H J 84 | 38 38 s 3H | 33 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1c(-c2ccc(Nc3ccc(Cl)cc3)nn2)nc2ccccc21 | ir: 14 14 16 13 13 12 12 11 14 34 19 16 12 11 12 12 12 14 34 13 45 34 17 17 21 14 23 14 14 12 15 17 11 11 13 15 14 14 14 12 12 12 22 19 13 12 13 12 11 11 12 18 12 0 66 41 21 20 14 11 12 12 12 10 11 12 11 10 14 14 19 10 12 12 14 12 12 12 11 10 11 12 13 13 13 11 14 13 13 12 11 11 12 12 17 13 14 16 15 11 12 11 14 25 15 37 15 12 12 13 12 12 13 14 12 14 14 13 16 15 13 11 12 12 13 14 13 12 13 12 12 12 15 12 13 12 20 18 15 16 21 15 13 18 13 15 11 16 24 21 35 33 31 56 39 23 11 12 12 14 13 11 12 22 16 12 12 10 11 11 11 11 11 11 11 11 11 11 11 11 10 10 11 11 11 10 11 11 11 10 11 11 10 10 11 11 10 10 11 11 11 10 11 11 10 11 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 11 11 11 10 10 11 11 11 10 11 11 11 10 11 11 10 10 11 11 11 11 11 11 11 11 12 11 11 12 12 11 12 11 11 13 13 16 18 28 60 100 22 16 15 16 14 12 12 11 12 11 11 12 12 11 11 11 11 11 11 12 20 19 44 32 50 32 14 12 11 11 11 11 11 11 12 13 11 11 11 11 11 10 11 11 11 10 11 11 11 11 11 11 11 10 11 11 11 10 11 11 11 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 10 10 11 11 11 11 11 11 10 10 11 11 10 11 11 11 10 10 11 11 10 10 11 11 10 10 11; 1HNMR: 87 87 s 1H | 84 83 d 1H J 79 | 78 77 m 1H | 76 75 m 3H | 74 74 m 2H | 74 73 m 2H | 73 73 d 1H J 79 | 43 43 t 2H J 47 | 19 18 qt 2H J 47 71 | 10 9 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(CSc2nsnc2O[C@H]2CN3CCC[C@@H]2C3)cc1 | ir: 8 14 0 4 8 5 2 24 27 10 5 7 12 10 11 4 5 3 1 3 7 2 1 2 2 1 2 4 24 14 2 3 3 6 3 3 3 2 3 8 8 5 2 6 3 5 28 10 10 2 3 6 4 22 38 21 7 5 4 4 3 17 5 8 5 31 21 20 7 16 13 5 4 7 19 9 3 2 3 4 9 13 6 16 9 37 100 6 3 9 21 8 5 15 56 15 3 14 8 3 2 15 30 4 1 4 10 5 5 9 9 10 15 15 46 19 15 6 11 18 2 4 3 2 5 7 21 3 5 7 3 2 1 1 2 1 1 1 2 3 32 3 3 1 1 3 5 38 34 5 4 3 17 4 2 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 1 1 1 2 2 0 1 2 1 1 2 3 2 1 3 8 14 13 5 3 7 6 6 15 32 25 52 38 76 9 7 7 4 2 2 4 4 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 72 71 dt 2H J 10 77 | 71 71 d 2H J 74 | 52 52 ddt 1H J 18 35 52 | 44 44 d 2H J 9 | 32 32 dt 1H J 18 145 | 30 30 dt 1H J 18 110 | 29 29 dd 1H J 35 144 | 28 27 m 2H | 27 26 ddd 1H J 35 63 119 | 23 23 m 4H | 19 17 m 2H | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)O[C@H]1[C@@H](OC(C)=O)COC(O)[C@@H]1F | ir: 3 2 3 1 5 3 3 2 5 4 3 9 9 14 3 2 1 2 4 2 2 3 4 3 3 2 1 1 2 1 6 7 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 12 7 3 2 1 2 1 1 3 6 5 3 1 3 2 8 7 4 4 2 5 3 4 2 4 6 3 5 2 3 11 4 23 19 6 2 2 2 2 2 1 2 2 3 1 2 2 2 5 21 4 3 2 4 2 1 2 2 2 2 2 2 4 9 4 4 4 3 3 4 6 10 9 15 9 2 3 4 2 2 2 2 1 1 2 2 1 0 2 2 0 0 5 100 5 3 0 0 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 8 3 2 2 3 2 2 3 4 3 4 4 9 8 6 4 1 2 2 2 2 1 1 2 12 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 61 60 ddd 1H J 41 50 152 | 56 55 m 1H | 53 52 m 2H | 49 48 dt 0H J 49 68 | 48 47 ddd 0H J 40 51 74 | 42 41 m 1H | 39 38 m 1H | 21 21 d 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1cccc2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1 | ir: 7 13 8 8 15 13 7 11 7 3 3 7 24 7 7 1 4 37 34 6 3 2 6 4 6 34 22 9 6 1 1 2 1 4 12 13 22 14 10 5 2 5 5 3 1 2 17 11 12 7 9 17 20 42 9 1 1 0 1 1 1 0 2 17 25 3 3 8 4 3 6 3 3 3 5 6 4 2 4 3 2 3 26 29 10 18 9 20 61 35 100 16 2 5 6 9 11 2 2 10 12 1 1 3 4 2 1 1 1 2 3 4 3 2 2 1 1 4 23 17 2 1 1 1 1 1 1 1 1 3 10 3 3 5 8 16 11 2 1 1 8 1 1 1 1 1 1 1 2 1 1 2 2 1 1 4 2 1 2 3 1 1 9 1 1 2 1 0 1 1 1 1 2 8 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 4 14 2 14 40 10 38 4 1 3 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 7 11 13 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 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; 1HNMR: 80 79 d 1H J 21 | 77 77 d 1H J 9 | 76 75 m 2H | 74 73 m 3H | 72 71 dd 1H J 51 71 | 48 47 d 2H J 7 | 35 35 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1noc(-c2ccc(C#N)cc2)c1C | ir: 1 5 4 5 8 9 14 7 2 12 11 11 14 23 12 23 3 5 5 3 1 7 6 6 3 4 7 6 12 8 13 4 3 7 5 2 3 15 3 12 2 4 3 1 2 4 3 1 3 4 3 0 2 6 4 22 22 28 20 4 4 4 3 1 3 4 3 1 4 6 4 2 4 4 6 11 12 7 2 1 3 4 2 2 3 4 2 2 4 3 1 2 5 6 20 5 4 3 1 2 6 10 12 3 4 3 1 2 4 3 0 2 5 4 1 6 7 11 8 9 10 8 9 11 10 15 17 12 12 8 2 4 4 3 4 3 3 15 100 9 5 1 2 3 4 2 12 9 5 3 5 14 23 10 2 5 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 4 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 5 4 2 2 4 3 1 3 4 3 2 4 5 9 4 18 19 65 30 77 8 5 3 4 5 3 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 78 77 m 4H | 45 44 q 2H J 64 | 26 25 s 2H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCCc1ccccn1)c1ccc(Br)cc1F | ir: 12 8 6 13 9 5 10 8 1 2 3 2 0 2 2 2 20 4 2 2 8 2 1 2 1 1 1 1 1 1 2 2 2 3 3 2 6 5 19 6 13 1 2 1 1 1 1 2 1 1 2 1 3 5 100 7 3 2 2 1 1 1 1 1 6 4 2 23 5 9 3 1 1 2 2 5 4 3 9 4 3 3 3 2 1 2 3 3 2 4 2 1 1 1 1 1 1 1 1 1 1 3 1 2 3 1 1 1 1 51 3 1 2 3 3 4 5 4 1 1 4 1 3 2 1 1 1 1 3 1 1 1 3 1 3 11 27 13 3 3 3 5 14 25 26 2 3 1 6 2 1 15 23 8 3 4 8 3 1 1 2 7 2 1 1 1 1 1 1 1 0 0 0 1 1 1 1 0 1 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 1 1 1 0 0 0 1 1 0 0 1 1 1 1 2 2 1 2 2 1 1 1 2 9 9 5 13 91 70 19 5 3 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 dd 1H J 17 41 | 79 78 dd 1H J 50 87 | 77 77 td 1H J 16 74 | 74 74 m 2H | 72 72 dq 1H J 11 75 | 72 71 ddd 1H J 15 42 75 | 45 45 t 2H J 60 | 32 32 td 2H J 9 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N1CCOCC1)N1CCc2nc(-c3ccc(O[C@@H]4C[C@@H](N5CCCCC5)C4)cc3)sc2C1 | ir: 2 3 1 2 2 5 1 2 2 10 2 3 3 1 6 11 15 14 3 1 2 3 6 1 2 3 2 1 7 13 5 2 5 6 22 4 0 2 3 11 2 1 1 0 1 3 1 0 2 7 8 3 3 10 6 24 8 0 3 2 4 1 1 1 4 5 2 1 6 2 27 2 5 8 2 1 1 1 1 1 1 4 14 3 3 5 2 15 4 7 3 6 2 1 2 3 3 1 2 3 1 2 5 10 17 3 3 1 1 2 12 5 14 11 3 5 2 5 6 9 2 4 2 7 21 8 10 2 1 7 4 4 12 8 9 5 2 3 25 6 6 8 4 7 74 2 0 5 2 1 8 100 10 5 1 0 1 1 1 0 1 1 1 4 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 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 1 1 1 1 2 4 2 4 6 2 3 1 2 2 9 38 7 22 32 6 1 2 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 70 70 m 2H | 47 46 pd 1H J 26 63 | 45 44 s 2H | 37 37 m 2H | 36 35 m 4H | 33 32 m 4H | 32 31 pd 1H J 24 78 | 28 27 m 2H | 27 26 ddd 2H J 41 59 120 | 26 25 ddd 2H J 40 59 120 | 24 23 ddd 2H J 64 77 118 | 21 20 ddd 2H J 62 79 118 | 16 15 m 4H | 15 14 q 2H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1=CCc2[nH]c(=O)c3cc(OC)ccc3c2-c2oc(CC)cc21 | ir: 1 1 0 1 1 2 0 3 3 3 2 1 3 3 4 2 2 1 1 1 1 2 1 2 2 1 1 2 2 1 1 4 2 0 1 1 2 5 5 7 7 1 2 4 6 5 43 100 7 6 3 3 4 12 18 12 8 8 2 4 2 2 4 3 3 1 4 4 8 3 1 7 3 7 7 6 2 1 1 1 1 1 2 1 0 0 0 1 0 0 1 1 1 2 1 2 10 6 3 1 1 2 2 1 1 2 2 1 1 1 4 3 1 3 4 5 3 5 4 4 6 6 4 2 2 6 4 4 6 6 5 3 6 3 1 0 1 1 1 1 1 1 6 4 1 1 1 2 3 8 2 9 6 12 6 4 9 7 3 8 16 52 4 2 2 2 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 2 2 2 3 3 14 6 10 34 13 20 7 2 2 1 1 1 1 0 1 1 1 1 0 1 1 1 0 1 3 5 18 11 36 18 2 2 2 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 76 75 m 2H | 70 70 dd 1H J 27 90 | 63 63 t 1H J 9 | 58 58 tt 1H J 13 55 | 38 38 s 2H | 31 31 dt 2H J 9 55 | 29 28 qd 2H J 8 73 | 26 25 qq 2H J 11 75 | 13 13 t 3H J 73 | 11 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(OCC)C(Cl)(Cl)C(=O)OC(C)CC | ir: 4 10 27 53 14 18 8 6 5 2 4 11 13 16 16 23 16 16 5 5 3 1 0 3 2 1 1 2 2 1 2 8 12 6 5 10 12 4 6 10 31 24 6 4 1 1 1 2 1 1 2 3 3 1 2 4 9 2 5 8 2 2 3 3 19 15 17 42 5 15 22 15 8 9 28 89 93 96 18 22 8 100 35 14 5 2 2 2 1 1 2 2 2 3 21 5 2 1 2 2 1 2 6 2 4 7 7 3 11 16 23 8 1 12 7 7 11 14 5 12 5 2 5 5 5 2 3 9 3 13 7 4 2 5 3 1 1 2 2 1 1 3 3 12 84 4 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 3 6 4 2 3 4 2 2 2 3 5 4 4 7 25 16 7 4 2 2 1 2 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 50 49 dtt 1H J 15 46 77 | 43 42 dq 4H J 66 84 | 18 17 m 1H | 15 14 dtd 1H J 36 83 132 | 13 13 m 9H | 10 9 td 3H J 15 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN1CC(=O)C(C#N)=C1N | ir: 22 13 11 7 15 8 8 6 5 7 7 9 10 5 7 15 11 11 10 14 5 9 7 6 9 11 4 9 9 7 4 6 10 5 5 5 5 3 6 7 15 14 8 8 7 5 3 6 5 2 5 6 8 7 8 12 7 3 5 12 8 2 5 7 5 2 4 6 4 5 7 8 9 3 6 10 6 2 5 6 4 3 5 5 4 3 6 15 25 9 8 6 3 7 4 3 2 2 4 3 2 3 4 4 2 3 4 3 1 3 5 4 1 3 6 4 1 3 5 4 2 4 5 5 3 5 6 2 4 3 5 3 3 7 14 5 6 8 9 4 14 22 41 3 5 7 11 8 30 56 22 9 4 7 5 1 100 24 9 7 5 4 5 3 3 4 3 2 3 5 3 1 3 5 2 0 3 4 2 0 3 5 1 32 3 4 3 2 3 3 2 2 3 3 2 2 3 4 2 2 3 3 2 2 4 3 1 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 3 2 2 4 3 2 3 3 3 2 3 5 6 2 3 6 5 4 4 7 8 6 6 5 5 4 4 8 5 3 5 4 3 2 3 4 3 2 5 5 3 26 66 7 3 4 6 5 2 3 6 7 10 37 36 8 5 5 4 3 2 3 5 3 2 2 4 3 1 3 4 3 2 3 4 3 1 3 4 3 1 3 4 2 2 3 4 2 1 3 4 2 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1; 1HNMR: 59 57 ddt 1H J 58 116 173 | 53 52 ddt 1H J 13 24 170 | 51 51 m 1H | 45 45 s 2H | 40 40 dt 2H J 14 59 | 40 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)N1 | ir: 1 2 1 1 1 0 0 3 2 1 1 2 5 3 15 23 11 2 1 1 1 1 1 2 4 1 1 1 1 0 0 1 2 1 1 3 4 7 8 8 37 71 14 5 6 2 1 1 1 2 3 4 2 47 29 1 1 2 1 5 5 4 11 7 5 9 2 1 1 5 1 0 1 1 1 0 1 2 5 1 1 1 1 2 3 2 2 2 3 2 1 6 2 1 1 1 6 5 26 17 3 1 2 1 0 7 1 8 1 1 1 1 1 1 0 1 1 1 2 2 3 1 2 1 1 4 6 2 1 1 1 1 1 1 1 2 2 13 10 2 1 2 7 7 1 2 1 1 1 2 2 14 6 5 1 1 2 8 21 2 3 2 3 35 2 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 4 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 1 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 3 3 3 5 1 2 10 8 7 5 9 3 4 2 1 1 1 2 0 1 1 1 1 1 2 1 1 3 14 5 4 2 25 100 48 3 3 2 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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; 1HNMR: 94 94 s 1H | 79 78 q 1H J 19 | 75 75 m 2H | 73 72 dd 1H J 22 77 | 14 13 p 1H J 59 | 10 9 ddd 2H J 58 74 87 | 8 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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