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O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CNCCC1CC1 | ir: 8 4 2 2 3 6 5 3 7 2 3 3 3 4 12 2 1 4 2 3 3 3 5 20 1 2 1 2 4 2 2 4 5 3 9 37 30 12 23 7 12 8 4 2 4 5 15 7 33 19 10 5 16 5 6 6 24 13 6 8 2 4 2 2 3 9 6 19 5 5 14 3 6 17 49 11 7 4 2 3 2 3 5 3 3 3 11 9 87 17 1 6 6 3 10 2 7 5 2 45 29 5 9 3 4 3 85 3 11 32 25 8 12 13 7 5 8 6 5 6 10 28 14 10 13 8 15 7 16 5 3 3 25 5 2 2 2 2 4 6 58 6 12 10 6 54 15 7 12 32 3 12 5 5 2 4 2 1 1 2 2 1 1 5 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 0 1 1 1 1 1 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 1 2 3 6 5 3 2 2 5 4 7 6 15 15 3 12 48 17 19 5 11 4 5 16 100 11 7 3 2 3 3 1 3 6 6 71 31 25 13 30 50 11 8 5 2 2 3 2 1 3 4 1 1 2 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 ddt 1H J 23 48 117 | 76 75 dd 1H J 20 117 | 75 74 dd 1H J 22 121 | 72 72 d 1H J 97 | 41 40 d 2H J 78 | 39 38 m 2H | 39 38 m 1H | 30 29 d 1H J 59 | 28 28 dt 2H J 38 51 | 21 20 dt 1H J 50 143 | 20 19 dddd 1H J 29 57 88 132 | 18 14 m 8H | 12 11 hept 1H J 56 | 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. |
CS(=O)Nc1ccc(Br)cc1 | ir: 0 0 1 2 3 1 1 1 0 1 3 3 0 0 1 0 0 1 1 1 1 2 1 1 1 2 2 3 1 2 1 2 4 3 3 1 5 2 5 5 4 4 8 4 3 3 2 1 1 2 1 0 1 1 1 5 17 2 1 2 9 1 0 1 1 0 0 2 14 8 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 2 4 2 3 4 2 1 3 33 2 1 1 1 0 0 6 8 2 1 1 1 1 2 3 2 47 6 3 2 1 1 1 1 1 3 8 2 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 60 51 1 2 1 1 15 0 0 1 1 0 0 1 1 10 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 1 2 2 3 1 6 6 9 11 4 4 1 3 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 5 1 3 13 100 3 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 s 1H | 74 73 m 2H | 71 70 m 2H | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)(C)CC(O)CNC(=O)C(Cc1ccc(Br)cc1)NC(C)=O | ir: 5 2 2 1 2 1 2 2 1 2 4 2 2 5 2 1 1 1 3 5 5 3 3 1 1 1 4 7 1 9 8 6 4 4 6 13 24 30 28 11 6 6 2 4 2 3 3 6 2 2 2 4 2 5 23 6 2 3 2 1 4 3 4 1 2 2 2 2 3 3 6 2 3 4 2 6 2 2 1 1 1 1 1 2 4 2 10 17 45 17 7 5 4 12 3 4 4 2 2 2 2 1 0 1 2 3 3 3 5 2 1 2 1 1 1 1 2 3 3 4 4 4 14 5 19 7 6 2 1 3 2 2 2 1 3 3 1 9 4 3 4 18 38 43 17 100 23 10 7 3 4 2 3 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 2 1 3 2 2 2 1 2 1 3 6 11 2 8 19 4 4 2 4 2 2 1 6 1 1 0 0 1 1 1 3 5 4 5 3 5 8 24 60 81 7 10 2 3 2 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 86 | 74 74 m 2H | 73 73 dt 2H J 9 80 | 73 72 t 1H J 57 | 45 44 dt 1H J 62 84 | 40 39 tq 1H J 47 64 | 34 33 ddd 1H J 44 55 130 | 32 32 d 1H J 49 | 32 31 ddd 1H J 46 57 132 | 31 30 ddt 1H J 9 64 140 | 29 28 ddt 1H J 9 64 141 | 19 18 s 2H | 16 15 dd 1H J 66 143 | 14 12 m 3H | 10 10 s 2H | 9 9 s 2H | 9 8 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCc2ccc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc2C1 | ir: 5 1 2 2 3 3 2 1 0 0 1 1 2 1 2 9 2 3 2 1 1 1 1 1 2 1 3 4 1 2 1 1 1 3 6 7 6 7 24 28 37 4 16 37 23 5 3 3 2 1 1 0 4 9 6 7 7 2 1 0 1 2 1 0 1 4 2 13 8 3 4 6 2 4 2 1 1 1 2 4 2 1 0 0 2 1 0 1 1 8 4 6 5 7 3 2 3 4 5 4 4 9 10 3 10 9 1 1 0 2 0 1 5 4 0 1 1 2 4 4 1 1 1 1 2 2 1 1 2 25 1 1 1 0 3 3 1 0 0 1 1 0 0 0 3 1 1 1 3 4 18 24 13 16 32 100 46 8 2 0 1 1 2 16 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 4 1 8 8 21 3 5 8 7 2 1 0 1 1 1 1 1 0 0 1 1 1 0 0 2 3 5 21 17 35 2 1 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 83 83 s 1H | 82 82 s 1H | 76 76 d 1H J 21 | 76 75 d 1H J 86 | 75 74 dd 1H J 21 85 | 74 74 m 1H | 74 73 m 2H | 70 69 dt 1H J 9 80 | 64 64 d 1H J 49 | 39 38 s 3H | 37 36 d 2H J 7 | 30 29 m 2H | 28 27 m 2H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1cc2ccc(O)cc2n(Cc2ccccc2)c1=O | ir: 8 6 1 4 2 6 5 15 13 14 14 2 5 4 3 4 2 2 2 1 5 3 13 8 5 2 2 4 3 3 4 10 2 3 3 4 3 5 4 12 22 7 17 20 8 3 14 38 33 7 4 7 14 7 5 15 15 2 2 3 1 1 3 8 3 3 10 13 26 8 3 2 4 4 3 3 2 4 6 73 85 6 8 4 2 6 5 4 13 14 19 8 1 1 2 3 3 3 8 6 24 29 11 3 0 2 4 1 1 1 4 8 13 9 3 2 1 4 6 7 8 7 4 3 4 4 3 6 2 5 15 5 4 6 7 12 5 5 13 7 3 6 18 56 40 7 6 6 9 48 34 1 10 6 4 51 5 6 23 2 1 1 1 1 2 12 5 1 1 1 1 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 1 2 2 2 1 2 2 2 2 2 7 2 2 3 5 2 2 7 10 8 18 12 46 60 34 22 1 3 5 5 100 38 1 2 2 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 83 83 s 1H | 78 77 t 1H J 13 | 74 73 d 1H J 94 | 73 72 m 5H | 70 69 d 1H J 22 | 68 68 dd 1H J 22 95 | 54 53 t 2H J 8 | 37 37 s 2H | 36 36 d 2H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)c1nc2ccc(Cl)cc2[nH]1 | ir: 3 7 11 5 11 6 7 8 4 4 3 4 3 7 4 4 2 4 2 4 7 2 4 8 8 4 44 41 37 12 9 9 4 5 4 5 6 20 7 7 6 6 4 5 4 2 3 2 29 43 13 5 3 5 4 12 3 7 2 1 2 2 3 5 2 2 2 7 8 5 5 2 1 1 1 1 1 1 3 5 3 1 1 4 1 2 4 1 4 7 5 1 2 1 4 8 13 9 8 7 2 3 2 1 2 1 1 12 5 8 3 2 1 3 3 2 2 2 3 5 3 15 8 4 5 18 9 5 8 4 4 11 4 9 10 4 4 10 41 30 10 2 2 2 4 23 27 11 8 60 46 13 3 8 7 9 10 100 4 5 1 1 1 2 1 2 10 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 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 2 2 2 1 2 2 2 3 2 3 5 9 15 17 5 3 3 2 1 1 1 1 0 1 1 2 0 1 1 3 5 13 4 2 1 2 4 4 14 15 7 7 22 35 4 1 2 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 94 s 1H | 85 84 s 1H | 81 80 d 1H J 98 | 77 77 m 1H | 77 76 m 3H | 75 74 d 1H J 21 | 74 74 dd 1H J 22 81 | 73 73 ddt 1H J 9 20 97 | 48 48 t 1H J 69 | 47 46 dt 1H J 8 123 | 45 45 dt 1H J 9 123 | 40 39 ddd 1H J 42 60 115 | 39 38 ddd 2H J 43 64 117 | 37 35 m 3H | 31 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OCC(N)=O)cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1 | ir: 11 10 11 8 13 8 6 13 23 25 19 39 9 8 15 10 15 17 20 15 16 10 18 17 6 16 15 32 25 15 24 29 11 17 4 2 6 7 7 4 52 68 6 6 10 6 3 3 2 3 3 3 5 6 4 1 9 14 9 5 3 7 4 13 13 43 18 15 15 17 5 4 4 8 5 5 16 15 8 2 3 3 1 3 6 8 9 2 3 3 0 1 4 3 1 1 3 3 1 1 3 3 4 4 8 9 18 10 14 31 16 13 8 3 4 2 7 6 0 20 18 8 16 13 5 7 5 6 14 16 16 13 7 5 5 8 4 3 4 4 3 4 1 8 55 43 100 52 25 18 43 58 11 8 12 4 37 54 19 5 4 4 9 11 10 0 2 3 1 0 1 2 1 1 1 3 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 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 0 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 3 4 2 2 3 4 5 4 4 4 4 2 6 5 11 14 19 16 10 25 29 9 4 2 2 3 2 0 2 2 1 1 2 2 2 2 6 15 14 5 5 6 10 20 33 19 5 5 3 19 49 7 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 73 73 d 1H J 79 | 71 71 dt 2H J 22 71 | 69 69 s 2H | 66 66 t 1H J 23 | 45 45 s 2H | 39 38 m 1H | 38 38 s 3H | 37 36 ddd 2H J 60 87 128 | 34 33 ddd 2H J 60 88 130 | 22 21 dddd 2H J 45 60 88 133 | 19 18 dddd 2H J 45 60 88 131 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(Oc1ccc(Cl)cc1Cl)C(N)=O | ir: 1 1 1 2 1 1 1 2 1 1 1 2 8 18 12 14 2 3 2 9 16 16 3 2 2 1 2 3 5 4 5 4 4 1 46 57 11 12 4 1 4 4 2 0 1 2 1 0 1 2 2 10 13 27 34 28 8 3 2 2 1 2 1 2 2 6 1 3 4 1 1 2 2 2 1 1 1 2 1 1 2 2 3 2 3 4 6 9 6 2 2 2 1 2 2 5 13 2 2 2 2 1 1 6 3 1 1 1 1 1 1 1 1 1 1 1 2 3 5 3 2 4 2 1 1 1 1 3 3 3 3 3 1 1 1 1 1 1 1 2 5 2 1 1 3 12 6 2 3 14 4 2 8 3 3 4 15 64 52 15 3 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 2 1 1 2 3 2 6 9 8 16 29 18 8 9 2 1 1 2 1 1 1 1 1 1 1 2 1 19 26 2 1 1 1 1 1 2 3 0 1 16 100 81 12 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 d 1H J 21 | 72 72 dd 1H J 22 84 | 70 69 d 1H J 85 | 68 68 s 2H | 15 15 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)OCSC(C)=O | ir: 4 8 11 10 16 14 16 12 2 4 6 4 3 5 3 4 7 30 33 7 8 7 11 13 14 6 4 4 21 13 5 0 1 4 4 1 1 6 6 9 20 13 10 4 7 17 6 1 8 11 16 5 6 5 2 0 4 6 4 3 5 9 7 7 7 10 24 15 42 43 41 29 23 8 7 1 5 4 2 1 3 4 2 2 4 8 29 12 10 5 3 3 7 4 5 7 35 19 8 15 13 6 2 4 6 5 3 3 6 5 6 11 6 7 8 16 13 23 8 19 50 100 25 13 7 9 4 9 12 7 7 13 17 4 3 14 25 39 41 10 5 3 4 23 30 10 4 5 4 2 1 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 5 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 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 4 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 2 2 4 3 1 2 4 3 2 4 10 10 3 6 5 8 7 7 9 14 7 12 24 29 31 49 9 14 3 7 9 5 3 4 5 3 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 54 54 s 2H | 25 24 s 3H | 24 24 q 2H J 80 | 12 11 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)[C@H](Nc1nc(Cl)nc2c1SCC2)c1ccc(F)cc1 | ir: 5 3 7 4 4 5 6 3 5 5 2 3 8 5 7 3 3 3 3 4 4 13 8 5 6 3 5 5 3 3 3 3 5 4 8 8 24 16 13 7 6 8 23 7 5 2 3 3 3 1 2 3 4 1 8 17 5 8 3 2 4 3 3 2 2 3 2 2 3 2 2 2 1 1 2 3 2 2 4 5 6 5 6 10 3 3 2 4 2 2 2 3 3 3 2 3 3 6 5 12 5 6 7 3 3 6 2 2 2 3 10 7 10 7 3 6 3 6 3 3 3 2 3 3 2 4 3 4 3 4 4 3 2 3 3 3 4 3 5 1 1 28 0 3 2 2 5 100 9 10 9 24 16 10 5 5 2 2 2 1 1 2 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 2 1 2 2 3 2 2 3 3 3 4 10 6 5 8 19 4 4 5 9 12 25 10 17 6 3 2 1 2 2 2 1 2 2 2 2 5 5 6 11 47 25 5 6 1 2 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 | 71 70 m 2H | 65 64 d 1H J 84 | 51 50 m 1H | 37 36 s 1H | 35 34 m 2H | 32 32 m 2H | 13 13 d 3H J 14 | 13 13 d 3H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOc1cc(CC(=O)OC)cc(OS(=O)(=O)C(F)(F)F)c1 | ir: 17 4 7 8 12 4 3 3 7 44 3 1 2 2 4 1 1 1 1 1 1 1 1 1 2 9 6 2 1 1 2 3 1 3 1 1 0 1 1 0 0 1 1 0 2 1 1 6 34 11 3 0 1 1 1 0 1 1 1 1 1 2 3 5 9 27 11 13 5 7 3 8 6 1 1 0 1 1 0 0 1 1 0 0 6 82 6 1 2 1 2 1 2 7 3 1 2 9 3 2 1 4 2 1 1 0 1 0 1 1 1 2 2 7 0 1 2 2 3 10 6 2 1 2 1 1 1 1 4 4 1 2 1 0 0 0 0 0 0 0 1 1 1 4 29 3 2 1 1 0 0 1 1 0 0 1 0 0 0 2 4 4 1 1 0 0 0 1 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 2 1 1 1 0 1 1 2 7 2 2 4 100 2 2 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 68 td 1H J 11 22 | 67 66 t 1H J 23 | 66 66 td 1H J 12 22 | 40 39 t 2H J 54 | 37 36 s 2H | 36 36 d 2H J 9 | 19 18 qt 2H J 54 78 | 11 11 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc([C@@H](O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1 | ir: 0 4 4 3 3 2 2 2 5 4 5 3 2 4 5 9 11 9 13 26 3 5 5 2 3 3 4 10 22 11 13 4 7 5 4 2 2 6 1 2 9 2 1 1 2 3 1 1 1 1 2 1 1 1 5 11 7 2 1 2 2 2 3 5 7 2 3 0 5 13 1 1 1 1 3 6 3 2 1 2 2 2 2 1 3 3 4 2 3 8 15 6 49 6 10 25 8 6 1 1 1 2 1 1 1 2 2 2 3 2 1 1 1 1 0 1 1 1 2 1 2 3 3 4 3 1 1 2 3 6 13 3 1 2 2 8 2 1 0 1 1 0 12 6 8 27 5 3 22 22 3 2 3 2 1 1 2 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 3 5 3 5 22 4 5 5 17 46 40 9 9 100 12 1 0 2 2 0 0 1 1 1 1 1 2 10 21 28 7 1 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 74 73 d 4H J 42 | 73 73 ddd 1H J 35 47 81 | 73 72 m 2H | 69 69 m 2H | 58 58 d 1H J 91 | 51 51 s 2H | 50 50 m 1H | 41 40 ddt 1H J 46 75 92 | 40 40 t 1H J 52 | 39 39 m 1H | 38 37 m 4H | 37 36 dt 1H J 49 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc2c(Br)cccc2c(=O)n1-c1ccccc1 | ir: 1 12 6 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 1 1 1 1 2 3 1 12 4 2 4 5 11 16 2 5 7 9 6 9 14 75 100 6 1 4 3 0 25 2 1 1 1 2 2 0 2 2 1 0 2 2 2 3 3 2 6 8 1 1 2 3 8 6 1 4 2 1 1 1 1 4 3 1 1 1 0 0 1 5 1 0 1 1 0 1 1 2 1 7 4 1 1 1 1 1 1 1 2 20 2 1 4 6 1 2 3 2 0 1 1 1 0 1 1 1 2 8 5 2 11 3 2 11 0 2 3 3 20 5 2 8 6 31 25 5 2 1 2 9 6 17 25 7 3 3 42 21 13 3 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 3 2 2 3 2 4 5 17 74 38 18 16 3 2 2 2 1 1 2 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0; 1HNMR: 83 83 dd 1H J 15 77 | 78 78 dd 1H J 15 75 | 75 74 m 7H | 26 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC1COC(C)(CCO)CN1Cc1ccccc1 | ir: 1 2 2 2 1 1 1 1 0 1 2 1 1 1 3 1 0 0 0 0 0 0 0 0 1 0 0 2 1 0 2 6 2 0 1 1 1 1 3 6 23 4 2 0 2 1 1 1 0 1 0 0 0 1 1 0 2 5 3 0 1 3 1 0 1 1 2 1 10 11 3 3 6 1 2 1 1 1 2 2 2 1 3 3 5 3 8 10 4 12 18 7 5 3 2 1 2 2 2 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 2 1 1 1 1 1 1 1 1 2 1 3 2 2 3 4 3 1 1 1 0 1 5 13 3 2 0 0 0 0 0 2 2 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 1 4 2 2 2 4 6 3 2 2 3 3 3 7 6 14 9 12 7 5 1 6 10 45 100 15 1 5 4 3 3 5 4 3 2 2 2 2 2 2 2 1 1 2 3 2 1 2 2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 73 73 s 4H | 39 38 m 2H | 38 35 m 5H | 34 34 dd 1H J 48 104 | 34 33 m 2H | 33 33 s 3H | 31 30 d 1H J 125 | 31 30 q 1H J 46 | 20 19 dt 1H J 66 143 | 17 16 dt 1H J 66 143 | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H]1CCCCC[C@H]1O | ir: 1 1 1 4 2 2 2 1 1 2 3 2 3 4 6 7 2 12 13 12 27 15 13 8 23 13 18 15 6 5 3 4 2 2 2 2 2 2 1 1 1 2 1 1 1 3 2 1 3 3 2 1 11 16 17 7 6 3 24 45 23 3 4 4 7 0 8 33 16 13 12 5 6 12 8 5 3 4 9 14 25 29 12 11 3 2 3 6 4 9 16 26 28 11 4 3 6 2 1 1 1 2 1 2 2 9 5 3 3 2 4 3 5 3 1 2 2 5 3 4 2 4 2 4 4 5 5 11 13 16 15 12 16 13 17 35 24 7 3 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 2 3 3 2 3 2 2 1 2 1 7 7 5 1 2 1 0 2 5 1 36 100 5 4 7 2 1 7 17 18 7 10 9 4 3 9 51 62 8 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 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 33 33 m 1H | 29 29 m 2H | 29 28 ttd 1H J 55 64 73 | 24 24 d 1H J 55 | 17 13 m 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc2c1CS(=O)(=O)C2 | ir: 12 10 22 10 12 23 33 61 38 8 3 3 3 3 3 4 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 4 3 8 12 6 14 9 5 4 3 3 3 4 3 10 21 38 13 6 23 16 5 3 5 4 3 2 3 4 3 2 4 5 5 4 4 35 5 3 4 5 4 3 5 4 3 3 4 5 3 3 20 14 8 7 10 7 31 100 27 10 5 5 7 26 11 3 2 3 6 7 24 14 2 11 10 7 7 10 16 7 2 3 4 3 2 3 5 5 9 12 10 11 9 3 4 3 3 4 3 2 3 4 13 9 5 7 12 9 4 3 3 2 2 3 5 4 3 3 4 3 3 4 3 4 5 5 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 2 0 16 0 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 4 2 3 3 3 2 3 4 4 3 7 9 14 2 4 5 4 2 3 8 59 75 13 11 12 11 8 6 3 2 3 4 4 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 76 75 dd 1H J 12 67 | 74 73 t 1H J 69 | 73 73 dq 1H J 10 71 | 47 47 s 2H | 46 45 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)c1ncc(C(=O)c2c(OC)ccc(F)c2F)c(N)n1 | ir: 7 4 7 5 6 5 4 5 3 5 3 3 4 4 5 7 3 7 6 3 2 2 4 3 3 5 3 2 2 3 7 5 3 3 4 6 6 6 10 5 5 4 5 4 3 3 5 1 2 5 4 6 38 0 4 6 4 0 4 6 2 2 3 2 2 5 4 4 2 2 2 2 2 1 2 2 2 2 2 3 1 1 2 6 7 2 2 2 7 3 1 1 1 1 2 1 1 1 2 1 1 2 2 2 2 2 2 7 3 2 4 5 2 2 2 2 1 2 3 5 3 2 2 2 1 2 2 3 5 2 3 1 1 1 1 1 1 1 2 2 2 16 3 5 7 3 3 5 9 4 4 4 5 9 63 8 3 2 4 17 7 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 2 2 2 2 2 2 2 2 2 3 3 9 4 4 6 3 2 1 1 1 1 1 1 1 2 1 1 2 2 1 0 4 43 3 2 1 1 1 1 1 1 2 1 4 22 100 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 89 s 1H | 81 81 s 2H | 73 72 td 1H J 49 100 | 70 69 dd 1H J 47 96 | 39 39 s 3H | 36 35 q 2H J 100 | 16 15 t 3H J 100 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCc1cccs1 | ir: 6 12 7 13 6 6 7 7 6 7 8 7 7 8 7 12 6 6 6 5 5 5 5 5 5 5 6 6 11 7 6 6 5 8 16 15 9 9 10 49 54 25 7 11 13 10 53 76 48 14 12 3 26 27 6 5 6 12 16 33 24 8 8 6 7 6 6 8 11 10 11 6 6 6 10 13 19 24 16 7 5 5 7 6 5 5 6 34 5 6 6 8 7 9 8 7 5 5 6 6 5 5 5 5 5 5 6 6 8 6 9 8 6 66 41 28 16 12 10 12 16 28 37 13 4 7 9 6 0 50 43 35 34 9 7 7 6 5 5 6 6 5 5 6 7 100 20 16 7 5 8 12 17 7 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 5 5 5 5 6 5 6 6 7 9 10 7 6 11 32 30 65 35 10 8 6 7 8 6 6 6 5 5 8 31 23 19 99 55 38 5 6 6 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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: 73 72 m 1H | 70 69 d 2H J 36 | 40 40 d 2H J 40 | 31 31 h 1H J 44 | 25 24 d 3H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1CCCCC1c1c[nH]c2ccccc12 | ir: 12 11 11 6 2 4 2 5 6 9 5 2 4 4 2 8 6 5 26 5 3 1 4 11 13 63 45 15 2 1 1 1 2 3 8 10 4 2 2 2 2 1 36 12 2 6 5 1 1 5 4 1 2 2 1 8 4 3 3 3 4 5 2 4 3 7 29 8 9 3 4 4 4 4 3 5 7 11 3 2 3 5 10 6 1 3 3 2 3 1 1 1 1 2 4 2 16 12 2 2 2 3 7 6 20 27 9 11 22 38 12 18 26 4 0 4 17 10 2 3 6 4 3 5 4 4 14 9 4 3 1 3 5 9 5 3 5 18 29 2 1 33 16 31 11 2 1 2 1 0 2 51 100 34 10 3 1 1 2 1 4 23 4 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 2 5 3 2 5 5 2 1 4 4 2 15 34 16 13 47 65 15 35 59 6 0 3 3 2 1 1 2 1 1 2 2 2 2 1 2 1 1 3 6 21 47 72 10 6 2 2 2 3 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; 1HNMR: 88 87 d 1H J 70 | 76 75 m 2H | 73 72 m 1H | 72 71 m 2H | 39 38 tdt 1H J 15 49 64 | 33 33 d 3H J 15 | 29 29 m 1H | 22 21 ddt 1H J 59 86 134 | 20 19 m 1H | 19 15 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1c(OCCNCc2ccco2)ccc2ccccc12 | ir: 3 0 2 1 1 1 0 2 1 0 1 1 1 1 2 3 21 2 1 2 1 1 1 1 0 1 3 2 2 1 1 1 1 1 1 2 3 8 2 3 3 6 19 11 14 20 15 5 8 4 5 9 6 5 6 6 9 9 17 11 8 13 15 3 3 12 9 11 10 9 6 5 8 11 6 5 1 1 1 0 1 3 4 2 1 1 0 0 1 1 2 6 3 1 1 1 5 2 7 2 1 1 1 1 4 2 3 15 14 100 24 7 11 6 4 2 0 1 2 4 8 5 6 5 4 10 4 3 5 5 2 1 1 2 3 28 18 5 3 1 6 3 2 1 1 2 1 1 5 22 23 3 7 3 2 1 4 4 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 1 0 1 1 0 1 1 2 3 5 10 15 56 38 18 6 5 3 2 1 1 0 1 1 1 1 1 1 2 9 15 60 49 8 2 2 1 1 2 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 m 1H | 79 78 d 1H J 83 | 78 78 m 1H | 76 75 td 1H J 13 73 | 75 74 m 2H | 71 70 d 1H J 84 | 64 63 dd 1H J 15 51 | 63 62 ddt 1H J 9 18 51 | 42 42 t 2H J 42 | 41 41 dd 2H J 9 46 | 34 33 p 1H J 47 | 32 31 dt 2H J 42 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNCCN(CC)C(=O)OCc1ccccc1 | ir: 12 12 8 22 5 19 2 5 7 9 5 13 40 8 4 1 1 2 2 3 2 3 9 7 5 8 2 12 9 4 20 12 6 3 3 1 3 5 6 8 74 7 11 12 18 73 24 14 15 13 5 9 9 8 2 4 5 9 6 8 3 1 3 5 16 6 2 2 9 1 13 7 12 8 8 6 4 3 35 7 5 1 1 1 2 2 2 12 5 13 1 1 2 2 2 1 3 8 11 6 3 5 5 2 1 2 3 8 15 76 14 7 7 9 10 11 8 22 6 9 18 13 4 7 12 4 5 10 6 3 3 10 8 9 28 39 20 11 3 2 3 5 39 13 15 5 5 3 1 4 28 26 5 2 3 2 1 0 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 2 1 2 2 2 3 4 3 2 3 3 4 2 9 14 16 14 38 14 24 5 1 2 4 2 1 4 5 2 4 2 5 3 4 11 12 92 100 34 0 5 7 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 d 4H J 41 | 73 73 ddd 1H J 37 50 83 | 52 51 s 2H | 34 33 d 1H J 75 | 33 33 m 3H | 30 29 q 2H J 51 | 28 27 qd 2H J 40 60 | 18 17 tt 1H J 40 48 | 12 12 t 3H J 76 | 12 11 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)NC2CCCCC2)cc1Br | ir: 1 1 1 1 0 1 1 1 1 1 2 2 1 1 2 1 1 1 2 3 1 5 15 18 12 5 5 2 3 1 3 2 3 7 7 8 7 5 16 20 100 77 3 9 5 1 3 3 1 0 2 5 4 3 11 22 3 0 2 2 3 3 2 9 2 1 5 8 1 1 2 1 1 2 2 3 2 2 2 2 2 2 3 10 1 1 1 1 2 1 1 1 1 2 3 2 1 1 1 2 1 1 0 1 2 3 1 4 9 7 8 22 10 9 12 6 2 2 4 4 1 2 2 5 4 5 4 5 3 4 5 7 7 5 3 1 1 1 1 5 58 6 3 5 46 49 32 15 8 13 11 12 9 2 7 1 1 1 1 0 1 1 4 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 0 1 1 0 1 0 1 0 0 1 1 1 1 1 1 2 2 3 2 3 4 2 5 3 5 13 9 6 23 33 15 4 2 3 2 1 1 1 1 0 1 1 1 2 3 1 1 1 2 3 4 8 9 24 68 5 3 2 3 2 2 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 d 1H J 22 | 78 77 dd 1H J 22 82 | 71 71 d 1H J 82 | 70 70 d 1H J 77 | 39 39 s 2H | 38 37 dp 1H J 49 79 | 19 17 dddd 2H J 49 60 86 136 | 17 16 m 2H | 16 14 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNc2nc(-c3ccncc3)cc3cnccc23)cc1OC | ir: 9 4 6 7 4 13 6 4 2 6 8 21 12 11 7 4 7 12 7 3 4 10 17 6 5 5 5 7 9 8 26 71 40 12 3 8 5 6 9 6 5 4 6 3 3 3 3 3 3 4 34 7 5 9 16 12 11 5 4 3 3 4 4 10 5 6 5 9 20 20 11 15 34 9 14 5 5 6 9 7 9 5 3 4 3 4 4 14 7 7 9 7 4 3 3 4 4 3 4 5 9 4 3 4 3 3 3 3 3 5 7 20 9 3 7 7 10 10 7 13 4 8 7 10 6 6 9 6 3 3 4 4 11 7 4 3 6 5 13 18 100 30 14 10 11 12 9 2 40 44 96 34 6 18 75 15 5 2 14 5 4 17 9 5 3 2 3 3 29 0 3 5 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 3 3 4 3 2 3 4 3 3 5 4 4 4 12 8 28 69 22 49 21 4 9 4 4 4 3 4 3 3 4 4 5 4 4 4 4 10 6 11 17 30 14 36 18 11 15 5 3 3 3 3 2 3 3 3 3 2 3 3 2 3 3 3 2 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 89 89 d 1H J 15 | 88 87 dd 1H J 13 49 | 87 86 m 2H | 82 82 d 1H J 17 | 81 81 d 1H J 47 | 79 79 m 2H | 70 69 m 2H | 69 68 d 1H J 84 | 67 67 t 1H J 54 | 48 48 dt 2H J 9 55 | 39 38 d 6H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cnc(OCC2CO2)s1 | ir: 6 4 2 5 8 4 2 13 12 48 39 49 28 30 12 17 27 8 17 22 12 6 20 4 7 8 37 37 24 35 21 36 47 44 16 25 24 12 5 6 3 3 4 9 5 5 5 10 11 3 3 4 2 2 5 3 3 1 3 5 3 2 5 8 8 4 7 11 10 5 6 6 7 2 11 21 12 7 8 4 2 6 11 14 7 2 5 6 13 9 6 4 2 4 4 7 8 2 5 5 9 7 24 8 1 4 3 2 0 2 4 3 0 2 6 4 1 3 6 8 5 10 37 17 4 4 4 2 1 4 5 5 7 9 4 2 2 3 3 1 1 3 4 3 6 18 30 23 20 6 4 2 3 11 22 27 68 82 59 8 11 10 6 2 2 3 2 0 2 3 1 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 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 2 2 3 1 1 3 2 1 1 2 2 1 1 3 2 1 1 3 2 2 3 4 2 1 2 3 4 3 4 9 15 11 4 4 7 8 7 3 2 1 2 3 2 1 2 4 2 1 12 14 32 13 9 8 3 2 3 3 2 1 6 13 40 60 100 35 4 3 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 3 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1; 1HNMR: 81 81 s 1H | 71 71 s 2H | 45 44 dd 1H J 39 127 | 42 42 dd 1H J 39 127 | 35 35 tt 1H J 29 38 | 29 29 dd 1H J 29 77 | 28 27 dd 1H J 29 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON(C)C(=O)c1cc(C)nc(Cl)c1 | ir: 3 2 2 5 3 1 1 5 4 3 4 4 3 1 1 2 3 1 1 3 6 14 5 5 5 2 2 3 3 1 1 12 51 17 2 3 3 4 15 47 4 3 3 13 3 1 1 2 2 1 1 2 2 1 2 3 2 1 7 6 2 1 2 5 4 13 5 15 21 15 10 8 22 9 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 3 4 2 2 1 2 2 7 3 2 11 3 1 2 2 2 1 2 3 2 1 2 3 2 1 5 4 3 3 10 32 18 9 6 10 7 6 4 6 3 100 12 0 2 2 2 1 2 11 47 4 2 1 5 20 91 5 2 3 3 2 1 2 5 2 2 1 1 2 14 3 2 1 1 1 1 1 1 1 1 1 1 2 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 1 1 2 2 1 1 2 2 2 2 3 2 1 1 2 2 2 5 5 3 4 4 5 4 5 30 54 22 21 5 6 4 4 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1; 1HNMR: 76 75 d 1H J 20 | 75 74 d 1H J 21 | 36 35 s 3H | 31 31 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C(Cc1ccccc1)C(=O)CC2 | ir: 4 4 5 7 6 5 8 6 12 16 15 8 5 5 4 5 5 10 8 6 4 4 6 6 4 4 4 3 4 8 5 8 7 11 6 7 6 12 7 5 15 81 5 10 6 5 4 4 4 4 4 6 11 29 23 9 5 6 5 7 7 11 6 7 5 4 5 15 8 23 11 7 11 6 4 5 5 6 11 4 3 3 3 4 3 3 8 8 6 27 5 13 16 11 8 5 6 7 11 6 5 4 3 4 7 6 5 5 8 6 3 5 12 6 6 4 7 6 5 9 9 11 16 12 6 7 3 4 6 6 4 14 11 3 0 45 1 4 5 4 5 3 10 74 85 17 8 5 5 7 10 22 7 10 11 5 3 5 4 4 3 4 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 3 3 4 4 3 4 7 7 3 7 7 7 7 9 9 12 6 22 30 27 100 44 6 9 8 5 2 4 5 3 2 4 4 3 2 4 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 73 72 m 5H | 71 70 dt 1H J 9 86 | 69 69 dd 1H J 8 22 | 67 67 dd 1H J 21 87 | 41 40 m 1H | 38 38 s 2H | 32 31 ddt 1H J 9 70 137 | 30 28 m 4H | 28 27 ddd 1H J 66 79 146 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C#N)c1ccccc1Br | ir: 0 6 11 7 2 13 15 5 2 12 17 5 2 9 13 7 3 8 9 4 2 8 9 4 6 11 9 3 3 8 10 4 4 9 8 3 6 9 8 3 6 13 23 24 12 15 7 1 5 10 7 1 5 11 6 1 6 11 6 1 6 11 5 1 7 10 9 5 8 11 8 2 16 17 7 11 10 9 4 3 9 11 4 4 10 17 11 3 9 10 7 10 16 16 4 5 10 7 2 6 12 7 2 5 9 7 4 9 18 8 2 6 11 6 1 6 10 6 2 7 11 6 3 6 12 6 2 7 10 7 4 8 9 6 5 11 67 50 11 28 24 3 3 10 12 5 5 41 50 21 5 9 8 2 5 10 7 3 8 11 7 2 5 10 6 2 5 10 6 1 6 10 6 1 6 10 5 2 6 10 14 2 7 9 5 2 7 9 4 2 7 9 4 3 7 8 4 3 8 8 3 4 8 7 3 4 8 7 3 4 9 7 2 4 9 6 2 5 9 6 2 5 9 6 2 5 10 6 1 6 10 5 2 6 9 5 2 6 9 5 2 7 9 4 3 7 8 4 3 7 8 4 3 7 8 4 4 8 7 3 4 8 7 4 4 8 7 3 5 8 7 4 5 9 7 4 6 10 7 3 8 16 10 26 28 31 48 100 69 27 13 8 8 10 6 3 7 10 6 4 7 9 6 4 7 8 4 3 7 8 4 4 7 8 4 4 8 7 4 4 8 7 3 4 8 7 3 5 8 6 3 5 8 6 3 5 9 6 2 5 9 6 2 6 9 5 2 6 9 5 3 6 8 5 3 6 8 5 3 7 8 4 3 7 8 4 4 7 7 4 4 7 7 4 4 7 7 4 4 8 7 3 5 8 6 3 5 8 6 3 5 8 6 3 5 8 6 3 6 9; 1HNMR: 76 75 m 1H | 73 73 m 2H | 73 73 ddd 1H J 36 52 85 | 42 41 q 1H J 62 | 17 17 d 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)ccc1C(=O)O)c1ccccc1 | ir: 1 1 1 1 5 2 1 3 2 3 3 5 1 3 3 3 8 7 3 4 12 49 100 5 3 1 2 3 1 2 2 4 3 4 4 4 9 7 4 6 15 45 13 4 1 1 19 28 7 11 4 2 3 1 29 11 3 1 1 0 1 1 1 1 6 9 14 9 13 14 6 3 3 9 4 3 11 17 25 8 2 3 1 1 1 2 3 7 13 4 1 0 1 2 16 2 3 2 4 3 2 1 0 0 1 1 0 0 4 7 2 3 9 4 2 3 16 4 1 2 2 3 0 3 2 1 0 1 1 1 1 1 1 1 5 2 2 3 2 27 45 6 4 31 23 3 10 2 6 2 3 3 4 1 22 28 35 13 2 1 2 4 1 2 8 8 5 2 1 0 0 1 1 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 1 6 5 4 10 55 35 39 9 2 2 2 3 1 4 31 6 1 1 1 1 2 1 2 2 1 4 4 18 22 5 13 5 2 3 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 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: 80 79 m 2H | 79 79 d 1H J 82 | 75 75 m 1H | 75 74 m 3H | 73 73 d 1H J 22 | 72 72 dd 1H J 20 88 | 70 70 d 1H J 88 | 68 68 dd 1H J 22 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCc1cc(-c2ccncc2)no1 | ir: 3 2 1 2 2 1 0 2 2 1 0 2 2 1 2 2 4 19 11 4 1 1 1 1 1 1 6 1 1 4 7 3 8 4 1 1 1 1 0 1 1 1 1 1 3 3 1 1 2 1 1 1 1 0 1 2 1 1 2 2 3 2 2 6 4 0 2 2 6 12 18 12 21 10 5 8 4 3 2 2 2 1 4 4 2 2 5 4 8 16 25 33 8 2 4 2 1 1 1 2 1 2 2 1 0 1 2 1 0 2 5 6 1 2 2 1 1 1 4 1 4 2 6 1 3 9 5 1 0 1 2 1 1 1 3 1 1 4 16 19 2 1 1 1 1 2 3 2 2 6 2 2 1 3 15 21 4 3 1 0 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 1 2 2 2 3 2 2 3 1 5 4 1 1 3 5 8 4 15 54 30 28 12 12 8 13 30 100 23 9 7 1 2 1 2 2 3 4 1 1 1 1 1 2 2 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 87 86 m 2H | 77 77 m 2H | 65 65 t 1H J 9 | 39 38 q 2H J 61 | 35 34 t 1H J 58 | 31 30 td 2H J 9 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(C=C1NCCN(C)c2cc(-c3ccsc3)ccc21)OCC | ir: 5 10 13 10 3 6 4 5 2 3 3 8 10 8 17 12 16 19 9 2 2 2 3 7 14 3 2 4 3 4 4 4 4 9 23 13 8 10 7 20 72 100 26 18 6 9 21 34 18 21 8 8 12 7 5 40 32 6 10 10 5 3 4 7 12 27 18 47 12 10 6 7 15 15 44 21 42 39 9 14 11 10 32 37 73 11 14 19 3 4 6 6 7 20 19 30 18 3 4 3 1 2 3 2 1 4 4 3 2 4 4 4 2 11 15 11 21 16 17 10 4 5 6 3 3 4 5 5 3 11 11 4 6 3 3 2 2 2 3 7 7 34 30 9 9 5 4 8 6 11 3 2 2 2 5 2 10 19 4 2 3 20 31 2 1 2 1 1 15 4 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 4 2 5 5 3 2 2 4 5 4 4 4 4 8 9 42 78 24 49 37 21 7 6 2 3 2 2 2 2 1 2 2 1 1 2 3 5 5 34 11 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 75 75 m 2H | 75 74 dd 1H J 17 54 | 74 74 dd 1H J 17 54 | 69 68 m 2H | 49 49 s 0H | 49 48 s 0H | 41 41 dq 4H J 66 84 | 37 37 t 1H J 39 | 35 34 t 2H J 60 | 34 33 td 2H J 39 61 | 30 30 s 2H | 13 13 td 6H J 7 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cncc(-c2ccc(-c3ccc4c(c3)CNC4=O)s2)c1 | ir: 31 27 62 38 34 23 20 10 5 16 26 57 56 11 22 9 14 11 5 16 11 20 56 7 6 1 11 12 43 26 11 5 6 18 9 4 6 7 17 7 5 3 5 3 1 7 12 9 4 2 27 2 3 6 8 22 4 15 7 3 3 5 7 4 6 13 12 11 3 3 7 2 2 12 3 3 9 2 4 2 13 6 10 3 28 27 4 3 6 6 11 3 3 14 1 0 2 1 8 9 2 1 2 2 2 2 2 1 3 3 3 5 13 16 5 1 6 35 2 16 7 3 23 19 4 6 6 11 13 6 2 2 2 1 1 1 2 6 7 4 12 9 1 1 1 2 2 0 3 2 3 40 26 19 100 25 88 3 3 3 3 10 54 8 3 2 1 3 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 3 1 4 6 6 7 17 21 6 1 9 2 2 1 1 2 1 1 1 2 1 1 2 2 1 4 32 14 4 13 11 51 19 4 15 6 1 70 53 3 7 3 1 1 2 2 0 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 2 2 1 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 1 1 1; 1HNMR: 83 83 t 1H J 17 | 81 80 t 1H J 17 | 80 79 d 1H J 82 | 78 78 dq 1H J 8 22 | 78 77 dd 1H J 21 80 | 76 76 m 2H | 73 73 d 1H J 66 | 72 72 d 1H J 66 | 44 44 dd 2H J 8 41 | 41 41 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1(c2ccccc2)CCCn2cncc21 | ir: 2 2 1 2 4 3 28 10 1 3 2 2 2 2 2 5 2 1 3 2 1 1 1 1 1 1 1 1 1 3 1 5 8 2 1 1 1 1 1 3 17 22 3 1 1 3 4 1 1 2 1 1 1 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 2 2 2 2 2 6 9 20 25 11 5 2 1 1 1 1 2 5 9 3 2 5 7 3 1 1 4 2 1 1 1 3 5 4 1 1 1 0 1 11 28 6 3 2 1 3 2 4 3 1 1 1 4 3 4 1 1 2 2 1 1 1 1 2 19 6 5 1 1 1 1 6 5 3 2 1 2 1 1 1 2 7 2 3 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 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 5 3 6 4 4 5 3 8 7 3 12 21 25 3 2 2 1 2 4 100 78 4 2 2 1 1 2 1 1 1 1 1 1 2 2 3 3 4 2 2 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 75 dt 1H J 8 17 | 74 73 m 4H | 73 72 m 1H | 65 65 d 1H J 18 | 46 46 s 1H | 40 39 m 2H | 24 23 m 1H | 21 20 m 2H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C(C)c2nccn2Cc2ccccc2)c1C | ir: 2 3 3 3 0 3 3 2 2 3 5 10 4 3 2 1 0 2 2 1 1 1 1 1 2 2 1 1 3 8 4 9 2 2 2 7 48 44 49 40 20 15 4 3 6 20 46 5 10 3 3 1 9 8 3 0 2 2 1 3 4 6 2 1 6 6 5 10 40 24 18 10 5 12 6 3 4 5 3 22 8 2 2 3 5 4 3 3 11 11 11 23 18 25 22 12 7 6 8 7 10 18 19 31 7 13 8 7 11 9 7 5 3 6 11 15 5 27 10 16 11 10 3 6 5 3 2 4 5 12 5 15 9 10 9 20 18 10 2 25 26 28 18 29 17 9 8 1 2 2 2 7 4 3 2 2 3 2 3 4 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 3 5 6 7 4 2 4 3 4 6 11 7 12 11 26 57 55 32 34 65 100 71 32 4 5 5 4 1 3 3 1 0 1 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 73 72 m 3H | 72 71 m 3H | 71 71 ddt 2H J 9 15 68 | 71 70 dt 1H J 9 42 | 70 70 m 1H | 54 53 dq 1H J 9 136 | 53 53 dq 1H J 9 136 | 42 41 qd 1H J 7 66 | 23 22 s 2H | 22 22 d 3H J 7 | 16 15 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(Cl)nc1NC[C@@H]1CCCN1C(=O)OC(C)(C)C | ir: 11 12 20 22 15 17 10 8 15 10 16 18 10 9 5 7 6 7 8 5 5 5 4 4 4 4 6 5 4 4 5 4 5 5 7 15 35 43 18 8 10 6 8 6 5 5 5 4 4 6 4 4 5 4 8 4 5 5 5 7 4 5 5 6 5 5 4 7 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 6 4 5 4 4 5 4 5 5 5 11 6 6 9 4 5 6 5 2 6 17 18 91 16 0 6 11 8 4 14 12 19 11 15 13 8 8 17 15 12 10 13 42 7 4 6 7 9 4 6 8 2 42 7 4 4 5 5 7 3 12 100 43 34 10 4 13 45 6 5 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 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 5 5 5 5 5 5 5 5 6 5 4 4 6 7 9 19 7 4 4 5 4 4 4 4 4 4 4 4 5 4 3 5 5 4 4 6 5 5 5 6 8 10 11 91 18 8 7 5 5 5 4 5 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 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 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4; 1HNMR: 81 81 s 1H | 63 63 t 1H J 52 | 42 41 m 2H | 39 39 m 1H | 36 35 m 1H | 35 34 m 1H | 23 23 d 3H J 7 | 20 17 m 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(c1ccccc1)N1C(=O)c2ccc(Cl)c(Cl)c2C1O | ir: 7 16 6 5 0 2 11 6 2 2 3 4 5 3 4 7 5 2 3 1 2 2 2 2 2 2 2 1 4 6 18 18 14 16 4 5 7 16 23 4 16 20 36 29 14 3 4 5 2 3 2 3 2 1 6 19 7 15 6 1 2 2 4 7 6 7 2 3 5 13 8 5 3 3 2 2 4 6 9 11 18 10 19 5 8 9 13 16 22 51 25 11 12 8 4 4 7 6 3 2 3 3 2 3 5 2 1 2 2 2 4 3 6 12 7 4 3 3 2 5 5 5 11 8 6 7 3 20 27 27 10 7 9 4 4 14 16 11 18 3 2 3 5 8 16 20 9 4 3 3 3 3 3 5 37 9 3 0 35 37 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 3 2 2 1 1 2 2 2 2 2 4 7 14 8 13 21 100 35 11 4 3 5 13 39 96 4 5 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 d 1H J 86 | 75 75 d 1H J 86 | 73 72 m 3H | 73 73 s 3H | 59 58 d 1H J 40 | 43 43 d 1H J 40 | 18 18 s 3H | 17 17 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(CC(=O)OC)OCC(Cc2ccccc2)c2c1[nH]c1ccccc21 | ir: 3 3 4 2 2 1 3 5 4 12 0 2 1 2 11 2 1 1 1 1 1 3 1 3 2 3 1 2 10 6 5 2 10 8 3 3 13 6 1 7 66 2 8 39 1 6 6 3 4 1 1 0 1 1 1 0 2 2 1 1 2 2 2 0 7 1 1 2 11 6 3 6 1 1 1 3 2 6 7 1 1 1 1 1 1 1 1 1 1 3 3 1 4 2 1 2 2 6 8 4 3 3 2 2 4 9 1 3 3 3 4 20 4 2 3 2 5 5 7 8 6 6 2 2 2 3 3 4 4 9 8 14 6 7 11 22 3 3 3 2 2 4 13 20 46 5 3 12 1 0 0 4 3 3 15 41 0 1 1 1 1 15 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 3 2 2 3 2 3 4 3 5 16 22 8 14 100 17 8 3 0 2 2 2 1 3 1 1 1 1 1 1 2 3 1 1 2 2 3 1 1 4 65 16 4 6 6 2 2 2 1 0 1 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 91 91 s 1H | 77 76 m 1H | 73 71 m 9H | 41 40 dd 1H J 47 111 | 38 38 dd 1H J 48 112 | 36 36 s 2H | 36 35 d 1H J 174 | 33 32 m 3H | 31 30 ddt 1H J 9 71 134 | 24 23 dq 1H J 80 139 | 22 21 dq 1H J 80 137 | 11 10 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2cnccn2)cc1 | ir: 5 4 3 2 2 2 2 1 1 1 5 7 6 10 6 5 2 5 2 2 1 2 3 2 1 1 2 2 2 2 5 2 3 1 7 14 2 2 2 4 7 9 1 1 5 2 2 4 14 9 2 4 1 5 6 51 100 50 7 4 2 0 0 1 0 1 1 1 1 0 4 1 1 1 13 9 3 20 6 4 7 7 7 6 3 2 1 3 8 4 4 7 2 1 1 10 2 2 4 37 19 5 2 4 3 15 18 9 1 0 1 1 1 2 4 3 9 3 13 3 3 1 0 6 7 2 2 2 3 2 0 13 10 1 4 35 6 35 7 5 6 24 11 2 2 4 3 5 8 4 16 2 11 1 14 5 7 8 3 2 4 12 7 4 1 0 1 5 10 4 1 0 1 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 2 1 1 2 5 2 4 5 17 37 95 49 26 7 6 3 4 2 2 1 1 2 1 2 1 2 1 1 1 2 3 3 4 8 36 31 28 4 3 2 2 1 1 1 0 1 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 87 s 1H | 83 83 dd 1H J 15 33 | 82 81 d 1H J 33 | 79 79 d 1H J 14 | 79 78 m 2H | 77 76 m 5H | 75 75 dd 1H J 92 117 | 74 74 d 1H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2ccccc2OCc2ccncc2)CC1 | ir: 15 7 10 10 15 28 9 35 49 30 76 29 24 11 17 17 12 6 4 3 2 1 0 4 6 64 11 3 2 11 3 10 16 9 4 1 3 10 3 1 2 23 53 57 10 4 3 6 3 3 1 1 2 3 1 2 7 6 5 3 5 5 15 42 11 4 17 6 13 8 16 18 19 45 20 24 3 4 3 3 4 9 23 4 6 11 55 16 15 12 4 3 2 3 4 6 4 11 25 10 8 7 3 4 2 4 5 3 2 4 9 52 7 12 17 5 5 17 42 37 43 18 20 11 6 8 13 13 5 15 15 10 3 4 3 12 24 13 26 5 3 4 3 9 62 14 10 16 60 22 7 75 5 8 3 1 1 2 6 18 55 7 1 2 1 0 0 1 1 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 1 1 0 1 1 1 1 1 1 1 1 4 7 2 1 3 2 2 3 1 3 6 8 6 14 59 37 68 100 75 15 11 12 5 1 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 m 2H | 74 73 dq 2H J 9 37 | 70 69 m 3H | 68 68 dd 1H J 12 81 | 52 51 d 2H J 9 | 36 36 m 4H | 34 33 m 4H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CCCOc1cccc(Br)c1 | ir: 3 5 7 2 2 5 1 3 6 6 6 2 1 2 2 1 1 1 1 1 1 1 2 7 5 1 1 2 2 15 17 3 2 3 2 2 2 3 8 2 5 5 4 1 1 3 47 100 4 3 6 3 6 3 6 2 2 3 2 0 3 14 7 1 3 13 19 9 7 6 17 9 2 1 1 2 4 4 4 5 1 1 2 1 3 9 9 5 2 2 1 1 2 3 2 2 2 7 3 2 1 1 1 1 2 2 3 2 2 4 3 26 33 20 14 6 8 21 9 15 21 4 4 12 15 8 6 6 6 9 11 10 4 4 6 6 4 5 3 14 18 3 2 16 15 37 7 3 2 1 1 25 2 9 23 4 2 2 2 7 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 7 4 6 3 5 5 3 2 3 5 7 35 46 19 24 98 6 7 4 2 3 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 ddd 1H J 11 22 81 | 73 72 t 1H J 80 | 70 70 t 1H J 21 | 69 68 ddd 1H J 11 21 79 | 41 40 t 2H J 64 | 25 24 t 2H J 80 | 21 20 tt 2H J 63 80 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nc2c(c(C)c(C)n3nnnc23)n1CC(C)(C)N | ir: 0 12 21 9 1 9 17 7 2 12 20 6 1 11 15 6 2 12 15 6 6 17 16 4 3 14 15 4 3 13 12 4 4 16 13 3 9 16 12 2 5 15 11 2 9 19 11 1 7 16 14 9 9 19 12 7 15 27 94 24 25 33 11 8 21 25 27 14 23 18 8 4 10 15 13 3 12 17 6 3 12 14 5 4 12 12 4 8 16 13 5 5 15 13 3 7 18 13 8 9 15 10 2 8 17 12 1 8 16 10 1 9 19 12 3 12 19 13 6 16 20 12 5 14 19 10 3 22 29 25 10 18 35 100 40 21 16 20 8 14 18 11 7 12 12 4 6 14 11 3 5 13 11 3 6 13 10 4 6 17 10 1 7 14 9 1 7 15 8 0 8 16 8 0 8 15 7 1 9 14 7 2 9 13 6 2 10 13 6 3 10 13 5 3 11 12 4 4 11 11 4 4 12 11 4 5 12 10 3 5 12 10 3 6 13 9 2 6 13 9 2 7 14 8 1 7 14 8 1 8 14 7 1 8 14 7 2 9 13 7 2 10 13 6 3 10 12 6 4 10 12 5 4 11 11 5 5 11 11 4 5 11 10 4 6 12 10 4 7 12 11 6 8 14 11 3 10 18 11 3 8 14 12 11 21 27 10 3 9 14 8 2 8 14 7 3 9 13 8 6 13 28 28 7 13 13 9 9 11 66 48 8 15 12 6 5 11 11 4 5 12 10 4 6 12 9 3 6 12 9 3 7 13 9 3 7 13 8 2 8 13 8 2 8 14 8 2 9 13 7 3 9 12 7 3 9 12 6 4 9 11 6 4 10 11 5 5 10 11 5 5 10 10 5 5 11 10 4 6 11 9 4 6 11 9 4 6 12 9 3 7 12 8 3 7 12 8 3 8 13; 1HNMR: 39 39 s 2H | 27 27 t 2H J 70 | 27 26 s 3H | 26 26 s 3H | 20 20 s 2H | 17 16 p 2H J 68 | 15 14 m 2H | 12 11 s 5H | 10 9 t 4H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C)c1-c1cc2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2[nH]1 | ir: 3 4 6 8 2 3 8 8 4 3 4 10 4 4 5 16 19 8 8 4 5 4 9 8 6 21 4 4 4 8 3 6 6 1 7 4 2 6 3 3 50 34 34 17 8 25 19 17 8 5 4 5 6 14 18 37 25 10 5 1 3 15 7 5 2 4 3 7 4 4 5 2 2 2 1 2 2 3 2 3 14 8 2 1 2 2 1 2 3 2 4 3 3 4 3 7 2 13 5 11 2 42 24 12 11 10 8 2 3 3 0 4 5 11 8 3 3 2 2 3 6 3 4 9 6 3 2 6 4 6 2 6 8 12 9 21 12 8 5 23 20 6 20 6 6 7 4 8 27 17 10 13 52 32 20 15 13 3 3 3 23 27 3 9 5 1 2 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 2 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 0 1 3 3 1 1 3 2 0 2 4 2 1 4 6 4 16 16 22 38 100 57 39 18 6 9 4 2 3 3 2 2 2 2 3 1 2 2 4 3 5 12 13 18 41 75 65 27 14 7 4 6 4 2 2 3 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 84 84 m 1H | 82 82 s 1H | 79 79 m 2H | 76 75 m 2H | 72 72 m 3H | 71 71 m 2H | 69 69 d 1H J 22 | 24 23 s 6H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(C#N)=CC1N1CCN(c2ccc(F)cc2)CC1 | ir: 1 3 4 2 1 2 2 1 1 3 3 2 0 3 3 3 3 2 2 2 5 4 13 7 3 2 3 2 3 4 4 5 1 6 5 5 2 3 2 0 1 1 4 4 4 3 4 2 2 3 2 0 2 8 17 100 5 8 3 18 5 3 3 7 9 10 4 2 2 6 11 2 5 5 2 1 2 3 2 2 4 22 7 20 8 3 2 8 23 8 4 4 4 7 5 4 5 5 9 18 10 29 13 8 4 2 0 1 4 2 0 5 2 2 2 3 6 4 1 6 2 3 1 2 3 3 2 3 4 4 3 3 4 3 1 4 2 1 1 1 2 1 2 2 3 1 2 8 11 51 27 9 46 4 4 3 2 1 1 2 1 0 3 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 5 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 3 3 1 2 1 3 2 3 7 8 21 30 83 18 5 2 1 2 3 1 2 3 2 4 0 1 2 1 0 1 2 1 0 1 2 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 70 69 m 2H | 69 69 m 2H | 63 62 dt 1H J 9 47 | 33 32 m 5H | 32 31 ddd 2H J 31 51 112 | 31 30 ddd 2H J 33 50 112 | 24 23 dt 1H J 10 150 | 23 22 dt 1H J 9 150 | 11 10 d 3H J 15 | 10 10 d 3H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 | ir: 5 6 8 6 7 7 7 11 11 12 9 9 9 14 17 31 7 8 6 12 25 84 28 16 16 11 6 6 8 9 6 5 6 6 6 5 8 5 11 7 6 6 8 7 9 10 18 36 21 51 20 36 60 50 19 0 16 16 8 11 32 16 13 11 9 15 8 10 12 10 14 9 10 14 5 3 70 81 11 13 6 5 6 6 13 9 14 8 11 7 6 5 6 6 5 7 8 8 11 10 15 12 17 12 10 8 7 19 29 55 47 18 12 12 26 17 15 10 4 6 6 8 6 9 9 15 10 8 12 10 7 8 8 5 10 41 16 11 14 9 8 6 8 54 21 6 53 20 11 15 9 7 15 67 55 14 7 9 11 16 15 13 12 7 13 12 7 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 5 3 4 5 5 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 5 4 4 6 5 5 4 6 5 3 14 8 6 5 10 7 12 35 13 9 13 13 14 7 6 7 6 100 6 3 5 7 5 5 8 7 11 28 10 7 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 5 5 4 4 4 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5; 1HNMR: 88 88 d 1H J 15 | 80 80 d 1H J 123 | 71 70 ddd 1H J 14 120 172 | 53 52 dd 1H J 15 119 | 51 50 dd 1H J 14 173 | 36 35 m 4H | 29 29 m 4H | 20 19 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2c(cc1C(F)(F)F)N(C(=O)OC(C)C)CCCC2=O | ir: 26 29 26 21 9 5 4 12 3 10 13 22 52 10 22 14 18 31 5 8 4 3 3 6 3 3 3 1 8 7 4 1 23 45 28 9 6 3 6 16 20 10 17 8 9 4 2 2 2 6 4 4 2 3 6 1 2 2 2 1 1 1 3 3 3 4 9 22 20 36 13 7 5 4 2 6 4 10 33 18 10 3 6 12 4 2 2 3 1 2 2 3 4 5 20 15 8 4 37 85 8 33 0 3 3 4 2 8 13 7 19 17 33 19 2 8 20 37 8 11 6 17 19 19 35 17 11 13 17 15 38 16 27 86 32 22 34 17 8 9 8 100 29 5 8 3 31 19 11 20 93 6 5 24 3 2 2 0 1 2 1 0 2 2 1 1 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 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 5 9 6 6 4 5 11 4 3 7 5 8 8 3 19 72 8 16 27 22 5 3 3 3 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 q 1H J 20 | 51 50 hept 1H J 59 | 40 40 t 2H J 67 | 29 28 t 2H J 97 | 26 26 s 2H | 22 21 tt 2H J 67 97 | 13 13 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C2CCC(CC(=O)OC(C)(C)C)CC2)cc1 | ir: 9 7 5 5 11 10 16 4 6 7 14 8 4 4 3 12 12 26 0 11 5 3 2 2 1 2 2 3 3 3 3 7 4 5 3 2 2 3 5 3 2 2 2 1 2 1 1 2 2 2 3 4 3 13 20 19 35 4 6 3 5 8 5 4 1 1 1 1 2 4 15 1 2 2 3 3 2 2 1 3 2 1 1 1 1 1 1 4 2 4 2 3 2 3 2 4 3 6 6 7 8 3 3 4 6 9 16 7 16 10 6 1 9 6 5 55 11 5 6 9 13 12 11 16 11 23 9 12 17 5 17 12 6 7 4 3 1 3 3 2 3 4 34 38 82 25 12 7 4 9 12 22 39 6 4 2 2 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 2 2 2 2 2 5 5 4 9 7 3 3 3 6 9 13 36 22 34 100 61 73 11 9 2 2 3 3 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 2H | 72 72 m 2H | 39 39 s 3H | 27 26 m 1H | 23 23 d 2H J 65 | 20 19 m 3H | 16 15 m 5H | 14 14 s 8H | 13 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CCCCCCCCCCCCCC(C(=O)O)C(=O)OC)OC | ir: 6 3 3 2 2 3 1 2 2 2 2 2 4 4 7 3 2 4 3 2 15 24 31 5 3 2 4 2 2 1 1 1 2 1 1 1 1 1 2 2 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 4 2 2 1 2 2 2 3 2 5 9 15 5 3 2 3 2 2 3 2 1 1 1 1 1 2 2 2 1 2 1 2 2 1 2 4 3 7 3 2 4 2 5 3 3 3 2 3 2 2 3 5 3 2 3 3 5 3 3 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 8 6 5 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 4 3 2 2 2 2 2 3 2 2 2 11 4 2 1 1 2 1 0 1 2 2 1 33 100 19 6 2 0 2 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; 1HNMR: 38 37 s 2H | 34 33 ttdd 1H J 15 29 55 67 | 33 33 m 1H | 32 31 d 3H J 14 | 20 19 dtd 1H J 75 87 135 | 18 17 dtd 1H J 76 88 137 | 17 15 m 2H | 15 14 m 1H | 14 14 m 1H | 14 13 dddd 4H J 14 34 64 128 | 13 12 m 6H | 13 12 m 1H | 13 12 s 11H | 9 9 td 3H J 15 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCC(Sc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1 | ir: 2 6 3 3 2 4 13 7 5 6 5 11 5 17 8 8 11 13 30 56 7 87 28 22 11 5 3 5 4 4 2 3 3 4 5 7 3 2 1 2 2 2 3 2 2 2 7 100 26 0 6 4 6 18 19 18 8 2 7 4 2 3 4 4 7 6 4 10 8 6 8 6 7 2 19 16 17 40 50 50 27 30 14 17 11 13 23 10 8 6 2 3 4 6 2 4 7 7 5 11 6 4 5 9 7 3 2 2 3 2 2 3 84 5 7 6 3 5 7 4 9 6 6 4 13 9 6 3 5 5 6 3 8 2 3 4 5 11 42 11 3 13 37 10 20 8 5 4 10 36 3 2 11 3 3 12 13 3 3 1 2 3 2 1 2 1 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 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 2 2 2 3 3 4 4 2 3 7 10 6 7 15 19 47 84 41 13 12 7 4 4 3 5 3 62 23 5 3 2 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 m 2H | 77 76 m 4H | 73 72 m 2H | 72 72 m 1H | 69 68 d 1H J 80 | 47 47 s 2H | 46 45 td 1H J 7 45 | 41 40 dd 1H J 45 124 | 39 38 dd 1H J 44 123 | 35 34 m 2H | 22 22 s 3H | 12 12 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1(C(=O)O)Cc2ccccc2C1)C1Cc2ccccc2O1 | ir: 2 6 2 2 1 4 8 3 5 5 1 3 7 12 7 1 2 2 4 7 5 10 36 66 30 11 9 6 2 5 5 4 10 5 2 2 4 5 10 13 36 25 93 9 6 8 4 2 4 5 2 1 1 3 6 3 1 1 1 0 1 1 1 1 1 2 1 1 3 7 1 1 3 18 3 13 7 6 7 3 4 2 1 7 2 4 3 27 12 7 15 5 3 1 3 4 3 1 2 7 2 1 1 1 1 1 1 3 1 1 1 2 3 7 18 3 7 2 0 1 2 2 1 2 3 2 3 2 12 4 1 2 2 1 0 2 2 13 4 10 16 100 21 8 5 6 8 29 7 43 4 1 2 2 2 1 1 1 4 1 1 1 1 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 1 1 1 2 3 4 2 2 2 3 3 4 6 9 11 11 61 45 6 1 2 1 1 2 7 3 80 14 5 2 2 1 1 1 1 0 1 1 4 6 24 87 28 1 1 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 1 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; 1HNMR: 80 79 s 1H | 73 73 ddt 1H J 9 17 80 | 73 72 m 5H | 70 70 ddd 1H J 11 75 84 | 69 68 dd 1H J 11 84 | 52 51 t 1H J 43 | 36 35 ddd 1H J 9 44 157 | 35 34 dd 2H J 9 150 | 33 32 m 2H | 32 32 d 1H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C(=O)[C@H](C)OC(=O)/C=C/C(=O)OC | ir: 4 2 3 4 6 14 0 2 3 2 5 9 44 33 9 12 4 3 1 6 12 5 1 3 2 1 1 1 2 1 1 3 13 4 11 23 8 3 2 3 2 2 1 2 1 0 1 2 2 3 5 2 1 1 4 2 2 3 6 1 1 2 2 3 7 6 2 2 2 1 3 3 7 5 2 2 3 1 4 3 6 3 6 2 3 13 29 19 2 2 2 1 1 0 2 1 3 2 3 4 16 2 2 1 0 1 4 9 4 21 8 4 8 9 10 7 11 12 6 4 2 3 4 6 0 29 13 22 6 2 3 3 2 7 2 18 3 3 3 3 2 3 7 11 43 61 100 63 4 5 3 1 1 2 1 0 1 1 1 0 0 1 1 0 2 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 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 4 3 4 5 3 7 3 9 29 83 6 5 2 1 2 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 68 67 m 2H | 56 55 q 1H J 64 | 38 37 s 3H | 34 32 m 4H | 14 14 d 3H J 64 | 11 11 t 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1cccc(OCc2ccccc2C(=O)O)c1 | ir: 1 1 1 1 6 19 10 4 2 2 3 4 6 7 32 20 8 4 15 15 16 27 34 28 17 11 9 8 8 14 8 10 9 60 10 7 6 2 2 6 5 50 43 9 4 8 23 20 5 0 3 4 2 0 1 2 1 1 1 3 3 2 5 5 5 3 12 14 12 23 12 12 21 7 24 48 5 5 23 35 19 9 10 6 4 2 3 3 1 2 13 10 16 3 1 1 2 1 1 2 3 7 11 2 3 4 2 2 1 2 6 6 5 4 22 10 6 3 2 1 1 3 8 3 1 1 3 4 3 3 2 1 1 2 2 2 11 4 6 9 5 5 5 17 53 36 46 11 11 3 17 21 5 2 5 4 28 26 3 2 2 22 37 12 3 1 1 2 1 0 1 1 0 1 2 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 1 1 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 0 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 0 1 2 2 2 1 3 4 3 3 3 2 0 2 3 3 4 7 10 27 82 43 3 13 4 4 4 4 1 21 100 21 8 2 1 1 2 1 1 2 2 4 5 16 21 15 14 10 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 s 1H | 79 78 dd 1H J 16 81 | 76 75 m 1H | 74 74 ddt 1H J 8 18 79 | 74 73 ddd 1H J 17 72 80 | 73 73 m 2H | 73 72 tt 1H J 11 77 | 69 68 m 1H | 53 53 d 2H J 7 | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCN(c2nc3c(cc2C#N)CCCC3(C)C)CC1 | ir: 12 6 6 7 6 5 5 6 6 6 6 6 5 6 7 8 6 6 6 6 6 6 7 6 5 6 7 7 6 6 6 6 9 7 11 12 7 7 7 7 6 6 100 24 9 6 6 6 6 9 9 8 6 7 6 6 6 6 6 6 6 6 8 11 7 7 13 7 8 6 6 7 6 8 7 6 5 5 5 5 5 6 5 5 5 6 7 10 16 11 9 10 10 12 11 9 10 16 18 12 6 8 8 9 8 19 20 7 7 9 9 14 13 8 7 7 5 6 11 10 6 8 7 7 7 7 9 8 9 7 7 8 9 11 9 7 6 11 18 31 22 8 7 6 6 24 8 2 4 86 0 13 8 3 4 7 6 4 7 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 5 5 5 5 5 22 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 7 8 9 7 7 7 7 8 8 7 29 13 7 17 10 7 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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: 74 73 t 1H J 9 | 39 38 ddd 2H J 59 86 134 | 34 33 ddd 2H J 60 88 136 | 28 28 ddd 2H J 9 67 76 | 19 18 m 7H | 18 16 ddtd 1H J 13 51 64 116 | 16 15 dddd 2H J 51 60 86 121 | 14 14 s 5H | 10 10 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc(C)n(CC2CCCCO2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1 | ir: 0 1 3 4 5 1 1 8 2 2 3 13 2 9 3 5 3 3 2 2 1 1 1 3 12 19 5 2 3 15 11 2 1 3 3 0 4 10 8 2 9 13 22 12 14 3 7 38 17 8 15 25 4 6 3 6 4 26 10 1 6 5 1 1 2 1 1 1 10 19 10 2 10 1 3 11 5 2 5 2 1 1 5 1 1 2 1 4 5 18 5 2 1 1 3 1 3 2 4 4 4 2 1 2 5 10 4 2 10 5 9 3 3 3 3 3 5 3 6 6 5 5 5 10 7 14 3 3 3 2 3 3 6 3 5 3 24 8 41 42 4 5 12 13 3 4 13 41 26 52 3 4 8 0 1 3 4 22 17 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 7 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 1 1 0 0 1 1 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 2 8 8 4 2 3 4 4 5 3 19 20 8 18 100 52 26 4 3 1 3 3 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 ddd 2H J 14 69 88 | 76 75 m 3H | 75 75 ddd 1H J 14 63 74 | 74 73 dp 2H J 9 79 | 43 43 dd 1H J 38 114 | 41 40 m 2H | 38 37 p 2H J 10 | 38 37 ddd 1H J 38 58 110 | 36 36 ddd 1H J 38 57 110 | 28 27 tt 2H J 10 69 | 27 26 s 2H | 19 18 m 1H | 18 17 m 1H | 17 16 m 0H | 17 16 s 0H | 17 16 m 4H | 16 15 m 1H | 10 10 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC(=O)OCc1ccccc1)Nc1cccc(OC(F)(F)F)c1 | ir: 2 4 5 7 4 4 7 1 3 4 2 2 1 5 5 2 1 1 2 5 2 2 4 3 1 1 1 5 12 10 5 21 6 5 4 11 6 6 11 6 20 13 4 5 7 6 6 16 18 7 6 3 2 1 2 5 7 2 2 1 1 1 1 0 1 5 35 11 9 6 1 1 0 0 1 1 1 0 3 3 2 1 3 2 1 0 1 2 7 7 5 7 2 2 2 1 12 10 18 32 20 8 8 7 14 6 1 2 2 2 6 7 2 1 2 1 1 3 5 5 4 4 5 7 6 2 4 6 3 4 2 1 0 2 2 16 1 2 2 2 10 12 20 43 13 20 36 76 12 5 4 3 7 9 4 2 11 3 3 2 1 7 21 6 5 2 1 0 1 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 6 2 1 1 1 1 4 2 3 8 11 11 100 18 13 4 1 2 3 3 4 3 4 1 1 1 1 2 1 1 1 1 3 11 19 9 24 43 14 4 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 96 s 1H | 74 74 t 1H J 21 | 74 72 m 8H | 72 71 dt 1H J 19 62 | 51 51 s 2H | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CNS(=O)(=O)c1ccc(O)cc1)N1CCN(S(C)(=O)=O)CC1 | ir: 0 8 7 8 16 14 7 8 15 7 13 8 30 11 6 4 4 5 5 4 5 5 5 24 6 5 4 4 5 5 4 3 11 5 4 4 4 4 4 4 5 5 4 4 7 5 8 5 6 8 11 5 7 17 34 11 8 18 9 9 8 8 5 6 8 10 34 10 24 13 11 7 8 4 5 6 5 5 12 21 26 8 45 84 16 96 30 8 15 34 5 4 7 6 4 5 6 12 10 10 26 14 26 19 50 16 10 9 7 13 10 8 5 6 7 5 5 5 8 12 12 11 9 5 7 11 6 5 4 5 3 5 5 4 5 4 5 4 3 4 4 4 4 4 5 6 23 15 5 9 5 4 7 3 4 4 4 3 3 4 4 4 4 4 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 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 4 4 4 5 4 5 4 5 4 4 4 4 5 5 5 4 5 5 5 6 16 10 5 10 9 7 7 5 5 5 4 5 44 25 10 5 5 4 5 4 4 4 5 5 6 20 100 6 4 5 4 4 3 4 4 3 3 4 4 4 4 5 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 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 4 3 3 4 4 3 4 4; 1HNMR: 83 83 s 1H | 77 77 m 2H | 69 69 m 2H | 63 62 t 1H J 74 | 37 36 m 3H | 36 35 ddd 1H J 57 73 131 | 33 32 ddd 1H J 59 74 131 | 32 31 m 4H | 31 30 ddd 2H J 46 70 108 | 30 29 m 2H | 29 29 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1 | ir: 2 2 4 5 12 11 4 4 17 5 3 3 8 15 9 7 8 7 25 6 8 7 7 13 9 18 4 8 10 4 13 20 16 12 6 4 4 8 12 15 10 37 68 20 26 5 7 7 13 16 15 2 4 8 21 54 47 10 4 0 2 1 4 19 11 9 4 9 7 26 4 2 4 3 2 1 3 4 4 1 4 4 5 11 68 16 7 6 4 3 7 6 11 2 3 4 1 29 3 4 8 16 46 25 25 6 3 2 1 1 1 2 5 5 1 2 3 6 2 8 4 7 6 3 3 10 3 4 3 2 5 7 10 9 15 15 6 1 2 2 22 21 9 4 4 7 13 39 8 8 100 59 28 44 9 17 2 1 1 7 14 8 55 10 8 2 1 1 1 1 0 1 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 2 2 2 3 7 18 46 89 47 21 10 7 4 4 2 1 2 2 1 1 1 2 1 1 1 2 3 3 7 10 11 21 41 33 51 51 7 10 9 2 0 1 2 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 85 85 s 1H | 84 84 s 1H | 80 80 s 1H | 78 77 m 2H | 76 75 m 2H | 75 74 m 2H | 75 75 s 1H | 74 73 m 5H | 73 72 m 2H | 72 71 m 2H | 70 70 tt 1H J 11 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCC/C=C/CCCCCCCCO | ir: 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 3 3 3 4 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 2 3 6 5 4 6 5 2 1 1 2 4 6 5 14 18 68 100 14 4 7 6 3 2 2 1 1 2 2 1 2 3 4 4 2 3 4 6 5 5 6 3 4 2 4 5 4 18 6 4 5 4 4 2 1 2 3 5 5 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 2 2 4 4 2 3 2 2 2 3 4 34 24 6 8 4 2 1 1 1 1 2 3 7 3 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 54 53 m 2H | 36 35 q 2H J 58 | 27 27 t 1H J 59 | 20 19 tq 4H J 35 67 | 16 15 tt 2H J 58 79 | 14 12 m 22H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(F)(Cc1cccc(Oc2ccccc2)c1)C(=O)C1(c2ccc(Cl)cc2)CC1 | ir: 5 4 1 4 6 2 11 11 1 4 3 6 2 4 6 8 2 2 2 1 2 1 2 2 2 6 3 2 3 4 3 3 3 2 5 5 2 3 17 4 12 31 11 4 7 8 9 4 21 4 3 5 4 11 5 15 7 0 1 1 1 1 2 1 2 2 1 14 25 20 2 4 2 3 3 3 1 4 3 7 4 5 3 2 1 0 2 2 6 11 3 4 6 2 3 2 3 2 4 4 3 3 3 1 0 1 1 1 0 0 1 2 2 2 1 2 1 15 2 2 2 5 5 5 17 3 4 6 2 2 1 1 1 1 1 13 1 1 1 2 7 9 14 31 13 29 17 39 4 5 3 10 8 3 3 6 2 1 3 4 1 4 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 2 1 1 1 1 1 2 1 1 1 3 5 3 9 8 7 19 100 16 21 8 9 3 2 1 2 2 1 0 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 7H | 72 72 ddq 1H J 10 20 69 | 71 71 tt 1H J 14 75 | 70 70 m 2H | 69 69 m 2H | 44 42 m 2H | 36 35 ddt 1H J 9 99 149 | 33 32 ddt 1H J 10 99 148 | 17 16 m 2H | 14 14 m 2H | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2F)n1)NC(=O)c1cn2ccncc2n1 | ir: 0 5 7 4 2 8 9 11 11 19 8 15 23 14 10 5 1 8 10 22 57 27 31 10 12 10 8 3 2 5 8 12 8 4 5 2 5 8 15 3 4 15 29 65 27 25 9 52 38 31 13 44 9 9 13 24 20 3 7 4 4 6 6 6 4 5 6 4 7 3 14 5 3 6 8 4 13 7 4 4 4 10 12 2 4 7 3 4 8 3 2 4 7 10 12 10 17 28 4 7 4 6 31 5 5 6 0 5 5 6 7 14 21 9 5 6 6 10 2 5 7 5 1 6 9 12 13 5 16 15 7 7 7 3 15 7 13 6 5 6 10 14 10 6 18 17 65 82 44 63 15 4 25 35 12 4 6 4 5 2 15 2 3 4 3 2 6 6 4 1 3 4 3 2 3 4 3 2 3 4 3 2 7 4 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 3 3 2 3 3 2 2 3 4 2 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 4 3 4 4 4 7 5 3 3 6 7 6 9 16 3 11 34 59 78 100 21 18 18 8 7 4 5 4 3 5 4 3 3 10 9 7 5 3 5 12 24 31 20 7 5 4 6 4 4 3 3 2 3 3 3 2 2 3 3 2 3 4 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 89 89 d 1H J 13 | 87 86 d 1H J 67 | 85 84 dd 1H J 14 67 | 83 83 s 1H | 82 81 d 1H J 93 | 79 78 dd 1H J 51 71 | 76 76 d 1H J 72 | 74 74 dt 1H J 9 39 | 66 66 dd 1H J 20 38 | 42 41 ddd 1H J 8 37 125 | 41 40 m 1H | 39 39 ddd 1H J 9 39 126 | 13 13 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1nn2cc(-c3nc4ccccc4o3)nc2s1 | ir: 2 1 1 3 7 1 1 9 9 3 2 6 9 2 1 1 4 2 1 2 1 1 1 1 1 1 0 1 2 1 1 1 3 1 1 2 6 6 1 3 2 10 100 17 2 4 2 0 1 2 1 1 1 2 1 2 2 9 1 1 1 1 1 1 4 14 10 7 3 1 1 1 1 4 8 2 1 1 1 1 1 1 4 4 19 16 46 17 6 2 2 1 0 1 1 1 0 1 2 1 3 23 17 12 5 15 4 3 1 1 1 1 1 2 3 1 1 1 5 5 7 20 3 1 1 1 1 1 1 1 1 2 5 2 2 1 1 3 7 1 1 1 8 3 1 1 4 1 1 4 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 8 7 4 9 6 8 16 12 3 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 79 79 m 1H | 79 78 m 1H | 76 76 m 2H | 38 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(N)cc(CCc2cccc(NC(=O)OC(C)(C)C)c2)c1 | ir: 24 33 12 14 8 9 6 2 6 4 2 2 2 3 3 2 2 2 2 12 20 11 8 3 4 1 1 3 3 7 6 22 32 20 7 5 8 5 2 2 2 2 2 3 1 4 15 31 3 1 1 2 1 2 3 2 1 1 1 1 1 2 3 4 3 0 7 23 11 10 3 1 1 1 1 1 1 1 1 1 21 7 1 1 1 1 1 1 2 18 6 1 2 2 5 16 4 3 2 5 2 1 2 6 3 3 9 13 15 8 4 1 6 3 2 1 1 8 2 6 2 1 3 5 3 2 3 7 6 9 6 8 3 1 2 1 1 1 7 8 2 1 1 5 12 15 16 2 3 3 20 4 6 9 21 33 51 13 6 2 1 29 28 100 3 2 1 0 0 1 0 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 9 11 7 7 49 8 3 2 3 2 1 2 2 1 2 1 1 1 1 1 1 1 16 54 1 1 5 23 9 37 6 1 1 2 18 9 3 1 1 1 1 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 ddd 1H J 11 21 80 | 74 74 tt 1H J 9 22 | 73 73 dq 1H J 11 22 | 73 72 m 2H | 70 70 m 1H | 70 70 s 2H | 66 66 td 1H J 10 21 | 45 45 s 2H | 39 39 s 3H | 29 28 m 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1ccc(N)c(C)c1 | ir: 8 9 11 4 19 11 8 6 6 10 14 13 3 5 3 3 4 3 3 2 2 2 4 2 2 2 2 4 3 2 3 8 4 3 5 7 5 2 4 9 7 5 12 5 4 3 2 2 2 2 2 2 2 8 11 16 6 2 3 3 1 3 2 3 2 1 3 4 4 2 2 5 5 8 2 3 11 7 3 1 2 2 1 1 1 1 1 2 1 3 3 14 2 1 1 1 1 8 2 1 3 5 4 5 2 2 2 3 3 3 3 4 3 3 1 4 8 13 13 8 2 4 3 10 6 3 6 4 7 10 12 29 4 3 3 2 2 3 2 1 1 3 3 2 2 17 9 31 3 5 8 5 72 0 5 17 33 47 15 8 3 0 1 50 4 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 2 2 3 2 3 3 3 4 3 3 5 11 10 5 7 12 2 2 3 3 1 1 1 2 1 1 1 1 1 1 1 3 7 14 2 2 1 1 1 1 2 2 2 8 100 46 11 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 77 77 d 1H J 21 | 76 76 dd 1H J 22 86 | 69 69 d 1H J 86 | 53 53 t 1H J 70 | 43 42 s 2H | 37 37 s 3H | 27 26 dt 1H J 68 135 | 26 25 dt 1H J 68 134 | 23 22 m 1H | 23 22 s 3H | 21 20 dq 1H J 68 125 | 21 20 s 3H | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(-c2ccc(C(=O)O)cc2)cc1 | ir: 12 13 14 15 13 13 14 14 16 20 19 13 13 13 21 22 17 17 21 36 19 18 100 62 17 13 13 16 14 13 14 22 18 16 17 15 13 13 13 13 13 14 14 12 13 14 14 17 15 15 16 34 61 48 29 22 28 15 13 14 13 12 13 13 13 13 14 14 15 37 14 15 13 12 15 28 97 23 29 26 26 13 14 12 14 14 19 22 15 14 14 22 15 13 13 13 14 16 13 13 17 22 13 13 14 16 13 13 13 13 13 13 12 14 17 52 17 16 13 13 16 21 16 14 19 14 13 17 15 13 13 13 13 13 13 13 13 14 14 14 25 33 74 71 40 15 15 18 18 27 16 25 23 15 16 19 14 13 13 13 13 16 13 13 13 13 13 13 13 12 13 13 13 12 13 13 14 13 13 13 13 12 13 13 12 12 13 13 13 12 13 13 12 12 13 13 13 12 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 13 13 13 12 13 15 13 12 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 14 15 12 12 14 14 12 12 15 13 11 13 16 14 13 19 29 72 100 44 26 15 10 15 21 11 0 94 61 19 23 11 8 15 16 12 10 14 15 12 11 14 14 12 12 14 13 12 12 14 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 13 13 13 12 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12; 1HNMR: 100 100 s 1H | 81 81 m 2H | 78 78 m 2H | 78 77 m 2H | 77 76 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1cccc(OC(C)(C)C)n1 | ir: 1 1 1 3 6 2 3 1 1 2 2 1 2 1 0 0 0 0 0 0 0 0 1 1 1 0 0 1 3 2 1 1 1 0 1 3 7 3 1 0 0 0 0 1 3 3 61 100 40 9 4 0 1 1 0 1 1 1 0 1 1 3 2 1 1 13 6 1 1 2 5 7 4 2 1 1 4 10 20 22 10 11 4 4 3 2 1 0 1 0 0 0 0 1 1 2 1 1 0 1 3 4 1 0 0 0 0 1 2 1 5 12 0 0 1 1 1 1 2 1 5 1 0 1 1 1 1 6 9 8 10 6 4 4 4 12 17 10 10 29 17 4 3 7 8 22 8 2 3 2 2 2 1 2 8 55 10 10 5 1 8 6 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 0 2 2 4 11 2 5 19 4 4 26 35 40 3 3 6 7 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 0 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 t 1H J 64 | 74 73 m 1H | 71 70 dd 1H J 109 162 | 69 68 dd 1H J 12 65 | 58 57 dd 1H J 40 163 | 57 56 dd 1H J 41 109 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1csc(C2(C#N)CCCC2)c1Cl | ir: 16 16 13 14 15 14 13 14 15 14 13 14 15 14 14 16 16 18 15 19 17 15 16 29 15 15 15 16 17 19 15 16 15 15 15 18 16 15 15 14 20 21 16 27 17 15 16 15 16 15 15 14 18 30 100 72 22 14 15 17 16 14 21 19 16 14 19 21 15 20 30 20 15 13 16 17 16 22 18 17 14 13 16 18 15 13 15 15 13 13 15 15 13 13 16 15 13 25 28 16 19 22 26 31 19 20 17 24 14 22 16 17 16 25 20 19 16 16 19 17 14 16 17 16 17 21 31 22 20 16 20 21 33 81 20 15 13 16 16 14 14 23 17 13 13 16 17 46 18 15 15 14 14 16 15 13 14 15 14 13 14 15 14 13 14 16 14 13 14 16 14 12 14 16 14 12 15 18 13 0 61 10 14 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 14 14 14 15 14 13 14 15 14 14 14 15 14 13 14 15 14 13 14 15 14 13 14 15 14 14 14 15 14 14 14 14 14 14 14 14 14 14 15 14 14 14 15 15 14 14 15 15 14 14 15 15 14 14 15 16 15 16 16 16 17 17 19 21 26 17 15 16 18 17 29 42 28 23 18 55 33 40 30 24 18 23 22 15 15 14 14 14 14 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 13 14 14 14 13 14 15 14 13 14 15 14 13 14 14 14 13 14 14 14 13 14 14 14 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 14 13 14 14 14 13 14 14 14 13; 1HNMR: 71 71 s 1H | 25 24 m 2H | 23 22 s 2H | 22 21 m 2H | 20 19 m 2H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccncc1Oc1cc(Cl)ccc1Cl)N1CCOc2ccccc21 | ir: 1 1 4 3 5 3 3 4 3 1 1 4 1 4 7 8 2 6 2 1 1 5 3 1 17 6 3 7 1 1 6 2 1 3 27 3 3 2 4 4 2 21 30 100 5 9 10 4 8 3 3 1 1 7 14 1 2 1 1 3 2 1 1 0 1 2 13 0 9 3 40 6 1 18 10 7 2 1 5 2 5 7 2 1 1 6 2 4 7 1 2 8 1 20 1 1 3 6 0 2 1 1 0 1 1 1 1 2 1 2 1 27 20 9 12 2 4 2 1 5 9 8 8 8 2 1 1 5 7 5 1 9 3 2 1 1 2 44 10 3 11 7 3 3 8 23 10 13 3 12 3 8 35 7 1 2 1 1 1 3 12 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 3 1 0 1 2 2 2 4 5 40 43 82 15 8 2 2 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 14 | 84 84 dd 1H J 15 49 | 77 76 d 1H J 49 | 74 74 d 1H J 73 | 74 73 m 1H | 72 71 m 2H | 71 71 dd 1H J 22 73 | 70 70 d 1H J 22 | 69 69 m 1H | 44 43 dd 2H J 45 57 | 42 42 dd 2H J 45 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCc2cc(-c3cccc(C(F)(F)F)c3)ccc21 | ir: 6 4 5 5 3 5 3 5 3 2 2 4 7 3 3 2 2 2 4 5 8 2 3 10 2 2 2 11 5 4 5 13 16 2 2 3 3 4 6 3 2 3 2 2 2 4 6 24 41 3 8 10 4 2 3 14 16 13 6 2 2 2 2 4 3 5 9 6 23 15 6 3 5 4 2 2 2 6 4 3 5 3 3 3 2 3 3 3 2 2 2 2 4 4 3 3 9 9 0 15 33 3 3 3 2 3 3 3 7 10 6 16 8 11 11 11 24 20 14 10 12 10 29 18 10 7 9 6 4 9 5 6 9 3 7 5 9 9 3 5 20 6 4 3 3 2 2 3 6 2 5 15 31 10 9 3 4 3 3 3 3 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 5 4 3 4 3 4 4 3 4 8 9 7 23 100 74 15 8 3 3 4 3 1 3 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 d 1H J 83 | 80 79 t 1H J 18 | 78 77 m 1H | 77 76 m 2H | 76 75 dd 1H J 22 84 | 75 75 dd 1H J 10 21 | 29 29 m 2H | 27 27 m 2H | 21 20 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1C[C@@H](C)N(C(=O)Nc2cccc(Cl)c2)CCC1=O | ir: 1 2 2 4 2 2 7 1 1 1 1 1 2 1 2 2 1 2 1 1 1 2 3 2 1 2 5 6 4 2 6 2 1 1 1 1 1 0 0 1 1 2 5 17 2 6 11 8 8 2 4 1 2 2 1 1 1 0 1 1 3 1 1 2 2 5 1 2 7 2 2 2 2 1 3 2 2 1 2 3 7 2 2 4 6 6 32 14 8 11 2 2 9 5 1 3 4 1 3 4 2 2 1 4 6 4 4 2 1 2 2 3 2 2 2 2 1 2 1 2 2 9 6 3 2 3 3 2 2 2 2 2 2 2 1 3 2 2 2 1 2 2 1 3 10 2 3 22 22 2 1 3 37 7 2 9 8 2 1 0 2 15 5 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 4 2 3 5 4 3 4 10 8 7 12 13 4 4 5 8 4 6 14 100 12 4 3 1 2 1 1 1 3 3 2 2 3 8 5 4 11 2 4 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 s 1H | 76 75 t 1H J 22 | 74 74 ddd 1H J 11 21 80 | 73 72 t 1H J 80 | 70 70 ddd 1H J 12 22 77 | 47 46 t 1H J 70 | 42 41 m 1H | 39 37 m 2H | 37 36 m 3H | 37 37 s 3H | 33 33 d 1H J 51 | 29 29 dd 1H J 11 119 | 28 28 ddd 1H J 21 46 123 | 28 26 m 5H | 25 24 m 1H | 21 20 dtd 1H J 70 78 123 | 19 18 dtd 1H J 69 77 123 | 16 15 m 2H | 14 13 d 3H J 81 | 8 8 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(CC(C)(C)c1cc(F)ccc1OC)(OCOC)C(F)(F)F | ir: 2 3 5 3 2 2 3 2 1 5 18 25 2 5 1 4 1 1 2 4 2 7 1 1 1 0 0 0 1 2 2 3 1 0 4 4 2 0 1 1 1 1 2 1 0 0 0 1 2 5 4 1 2 0 5 4 1 1 0 1 4 14 3 11 10 21 7 5 5 25 3 4 12 4 3 6 1 4 19 1 1 1 1 16 21 5 6 2 1 1 4 1 1 1 0 1 0 1 1 2 1 1 2 20 2 4 2 3 1 3 2 4 1 10 1 4 1 3 11 2 4 8 3 4 2 1 1 2 4 2 0 2 2 1 2 1 1 0 0 1 3 4 2 1 12 100 1 1 0 3 14 4 2 2 1 5 7 1 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 0 0 0 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 5 3 1 1 1 2 2 12 8 11 3 68 10 4 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 70 ddd 1H J 31 81 102 | 70 69 dd 1H J 30 121 | 68 68 dd 1H J 46 80 | 47 47 d 1H J 33 | 46 45 d 1H J 33 | 43 42 m 2H | 38 38 s 3H | 34 33 s 3H | 26 25 dq 1H J 22 136 | 24 23 dq 1H J 23 137 | 15 15 s 3H | 14 13 s 3H | 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. |
CN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)c(O)c2CC=O)cc1 | ir: 6 4 2 4 7 5 4 5 6 3 1 4 5 6 19 4 7 6 5 5 4 4 2 15 28 17 6 6 9 8 7 13 6 11 48 68 51 67 6 11 6 1 3 6 4 2 3 6 5 4 12 66 100 1 4 12 15 7 6 6 5 2 4 6 4 1 6 10 4 4 4 7 3 2 5 9 4 9 38 13 6 5 6 7 6 3 5 4 4 3 9 6 6 10 19 12 24 21 33 22 14 9 7 7 2 5 8 5 1 3 11 12 4 8 9 4 0 4 6 6 2 5 6 4 1 4 6 3 2 4 7 4 2 4 5 2 2 4 5 3 7 9 15 5 4 7 7 12 12 12 13 4 5 7 5 4 4 5 4 3 3 4 32 28 22 28 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 3 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 4 6 4 2 4 6 5 3 8 14 8 9 41 56 40 50 16 5 6 7 11 19 3 2 3 4 3 2 4 5 3 2 6 18 19 14 8 5 3 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 5 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 4 4 3 3 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 98 98 t 1H J 63 | 92 92 s 1H | 77 76 m 2H | 68 67 m 2H | 35 34 d 2H J 62 | 29 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(c(Cl)n1)CN(Cc1cnc(OCC(F)(F)F)c(C)c1)C2=O | ir: 1 4 7 4 2 4 4 7 8 8 3 2 1 3 6 7 1 4 6 3 2 2 3 3 3 3 4 2 4 17 50 71 7 26 28 100 43 46 35 11 25 21 4 9 7 4 5 5 5 4 2 2 2 4 2 2 2 20 14 7 6 4 2 2 5 7 4 6 13 21 28 17 9 5 2 1 2 3 1 1 3 4 2 5 8 4 23 14 6 29 6 7 12 17 8 7 9 7 5 5 16 21 11 22 16 8 14 5 7 2 1 3 4 3 2 5 4 4 4 18 25 30 10 20 11 15 41 24 22 19 14 15 64 40 33 23 10 4 2 2 2 10 92 83 16 10 43 38 5 1 1 4 4 11 29 8 3 3 6 13 12 1 1 2 2 0 1 3 1 0 1 3 1 0 1 3 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 5 2 2 4 3 8 13 4 2 1 3 8 12 10 18 8 13 37 19 10 5 3 3 4 3 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 79 dt 1H J 9 17 | 77 77 s 1H | 76 75 m 1H | 50 49 q 2H J 130 | 47 46 t 2H J 9 | 45 44 s 2H | 25 25 s 3H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(F)(c2ncc(CCl)s2)CC1 | ir: 17 19 30 21 20 34 15 12 16 12 42 46 26 9 16 16 17 20 4 3 3 2 1 2 3 1 3 4 3 2 4 4 3 1 4 4 2 2 3 1 6 1 3 6 6 8 5 3 10 1 2 2 2 2 7 6 3 3 6 9 4 3 7 2 2 2 2 4 3 1 2 3 5 4 5 3 6 4 3 3 3 5 5 5 5 4 8 5 17 7 6 7 4 3 6 4 3 3 8 11 15 7 7 3 8 5 2 5 5 6 8 7 10 18 14 20 17 14 21 47 31 34 47 15 26 20 13 17 16 24 25 23 4 6 7 15 10 11 7 2 2 3 5 3 1 2 1 2 2 4 31 100 5 4 2 1 0 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 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 3 3 5 4 7 6 2 14 25 13 13 7 8 2 2 13 36 69 9 10 5 3 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 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 1 1 1 0; 1HNMR: 76 75 d 1H J 9 | 47 47 d 2H J 8 | 39 38 dddd 2H J 33 42 72 123 | 37 37 m 2H | 28 27 dddd 2H J 42 69 141 157 | 26 25 dddd 2H J 42 69 141 157 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(CN2CCN(CCCc3cc(-c4cccc(Oc5ccccc5)c4)no3)CC2)cc1 | ir: 3 2 2 1 2 2 1 4 9 4 2 2 2 1 1 1 2 3 3 2 2 2 2 3 6 1 0 3 3 7 12 7 6 9 1 2 2 4 7 66 36 8 9 27 2 4 4 15 15 2 1 1 1 1 2 1 1 4 7 13 4 1 1 7 2 2 11 25 20 11 6 11 16 3 3 1 3 6 9 40 11 4 3 20 27 5 5 3 2 7 3 2 1 1 2 2 0 3 6 9 2 6 7 3 1 1 1 1 0 3 6 3 4 2 3 1 0 2 2 3 1 3 1 3 2 3 3 3 5 3 3 6 2 4 5 38 7 18 21 3 2 8 24 63 10 10 5 3 2 1 2 11 19 9 17 0 4 19 2 8 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 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 1 1 1 2 1 4 3 2 1 1 2 1 3 3 8 10 22 41 100 36 20 15 9 1 5 2 2 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 75 72 m 10H | 72 72 t 1H J 21 | 71 71 tt 1H J 14 75 | 70 70 m 3H | 63 62 m 1H | 37 36 s 2H | 29 28 td 2H J 7 84 | 27 27 m 4H | 26 26 m 4H | 25 25 t 2H J 61 | 19 18 tt 2H J 61 85 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCN(N)C(=O)Nc1nnc(S(C)=O)s1 | ir: 2 2 3 1 1 1 2 1 0 1 2 1 0 1 2 1 1 2 3 1 0 1 2 0 0 1 2 1 0 2 2 1 1 3 3 1 6 4 1 1 2 3 3 2 3 5 5 5 6 13 11 9 38 21 13 10 7 9 12 8 2 2 1 1 2 2 4 5 4 2 1 0 2 1 1 1 1 2 1 1 2 2 1 2 3 2 1 2 2 1 1 0 2 1 1 1 2 1 0 1 2 1 0 1 2 3 1 2 3 4 1 10 2 2 0 4 2 3 2 4 2 2 1 2 4 1 0 1 3 1 1 2 6 0 2 4 6 6 10 15 31 8 10 2 2 3 2 2 2 4 6 11 9 8 5 4 2 1 2 2 1 0 1 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 2 1 3 2 2 1 2 2 2 3 5 4 1 9 5 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 2 73 7 2 2 2 2 5 14 100 45 5 9 12 8 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 44 44 s 2H | 35 34 t 2H J 64 | 31 30 s 3H | 17 16 p 2H J 65 | 14 13 m 2H | 13 13 m 3H | 13 12 m 2H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2cnn(CCCl)c2)n1 | ir: 5 1 0 3 5 5 9 13 14 7 2 4 4 19 12 3 4 1 1 3 2 1 2 4 2 0 0 2 2 2 18 5 15 2 1 4 8 2 3 3 2 0 1 3 2 2 3 15 100 8 2 0 2 3 5 4 5 9 13 6 4 3 3 8 5 24 7 11 5 3 4 3 5 5 6 2 1 2 6 3 3 5 4 7 3 1 1 1 1 1 7 17 2 1 3 5 5 4 7 2 2 6 11 3 1 2 2 3 1 1 2 1 0 1 3 4 6 19 16 5 4 5 4 4 10 5 5 8 10 4 8 31 11 3 4 4 5 8 27 5 2 1 5 15 3 2 2 5 4 5 33 5 11 27 9 4 20 3 3 5 9 11 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 2 1 2 2 2 1 3 1 1 1 3 2 2 3 2 6 7 9 41 10 6 32 15 17 4 3 3 1 1 1 2 1 0 1 2 1 1 3 2 4 6 12 17 15 13 4 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 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: 98 98 s 1H | 82 82 s 1H | 80 80 m 2H | 80 79 q 1H J 42 | 76 76 q 1H J 7 | 76 75 s 1H | 43 42 q 2H J 9 | 39 38 s 3H | 38 38 s 3H | 37 37 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)COCCCCCCCCCCCCBr | ir: 23 17 17 8 9 10 12 13 3 7 6 3 6 2 8 8 2 3 2 1 1 1 2 7 7 5 20 29 10 8 4 3 2 3 3 3 7 17 8 13 5 8 8 4 8 4 5 3 4 5 3 5 3 5 4 2 4 3 5 5 6 10 12 23 17 17 8 5 6 6 5 4 37 13 16 3 6 2 2 1 1 1 0 0 1 1 0 0 2 1 0 0 3 4 7 5 6 16 26 14 29 22 18 16 25 28 4 29 39 13 37 13 0 15 28 14 25 34 21 36 16 26 21 6 5 11 6 4 5 6 3 3 5 6 2 2 2 3 3 3 4 12 11 30 60 40 9 7 3 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 4 3 10 3 38 23 18 7 8 7 11 6 15 49 100 44 11 2 2 3 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 41 41 s 2H | 37 37 s 2H | 36 35 t 2H J 62 | 34 34 t 2H J 47 | 18 17 tt 2H J 47 76 | 16 15 tt 2H J 62 75 | 15 14 m 2H | 14 12 m 10H | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1cc(-c2nc3ccccc3o2)ccc1CC#N | ir: 1 1 2 4 4 2 3 2 1 6 10 8 3 6 2 3 1 2 3 3 3 12 11 8 1 5 3 1 1 1 3 1 1 2 1 1 2 3 2 2 3 1 84 9 2 10 5 2 3 8 3 7 8 89 9 2 2 3 3 0 5 4 1 2 2 6 7 5 28 5 11 7 14 2 26 4 2 12 2 4 2 3 2 1 2 2 1 1 5 3 1 3 5 2 1 2 2 2 1 1 5 6 2 3 2 1 1 4 2 1 1 1 2 1 0 2 2 5 4 3 9 3 1 4 2 2 4 5 9 2 10 9 2 1 1 9 100 17 4 5 3 3 20 29 3 2 3 2 2 3 7 11 4 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 3 2 3 1 2 4 4 4 9 15 27 65 59 8 4 4 3 2 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; 1HNMR: 77 77 dd 1H J 17 83 | 76 75 m 2H | 74 74 m 2H | 73 72 m 2H | 49 49 s 2H | 39 39 d 2H J 7 | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cccnc1N1CCN(C)CC1 | ir: 8 6 7 2 0 3 6 5 5 10 13 13 5 6 7 2 6 6 6 7 9 10 15 8 2 2 4 1 2 4 2 1 1 3 3 7 8 38 84 59 15 6 8 4 7 5 4 3 2 1 2 2 1 1 2 2 6 12 15 2 2 9 25 51 18 7 9 9 12 6 4 3 7 6 10 7 6 7 4 20 74 20 19 12 7 8 13 23 67 17 4 3 5 6 3 4 12 17 7 9 33 27 10 17 17 5 4 4 4 4 3 2 2 6 5 7 7 4 3 4 4 1 2 2 3 4 10 16 7 10 9 8 73 22 3 8 6 14 21 87 19 22 7 4 4 3 4 48 44 4 2 3 6 1 19 100 13 10 8 0 1 2 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 3 2 2 3 1 4 3 2 2 2 3 3 13 16 9 30 37 28 24 7 1 3 5 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 dd 1H J 21 47 | 72 71 dd 1H J 46 82 | 69 69 dd 1H J 21 83 | 42 42 q 2H J 63 | 37 36 m 4H | 29 29 s 2H | 27 26 m 4H | 14 14 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(NC(=O)OC(C)(C)C)c1nc2ncccc2n1-c1cc(F)cc(F)c1 | ir: 12 11 8 4 3 2 2 5 6 5 3 5 6 4 2 2 3 2 2 2 4 4 4 4 9 11 11 41 59 12 17 23 16 9 7 5 4 11 15 35 39 61 49 9 3 8 2 1 1 1 1 3 11 2 5 5 2 2 4 2 3 1 13 10 1 1 20 43 19 8 6 4 3 9 4 2 1 2 1 2 2 2 3 13 3 45 3 2 2 1 1 2 1 4 13 8 12 4 7 8 26 3 2 3 1 5 4 6 7 13 13 22 7 2 3 6 6 4 9 8 5 21 3 3 5 4 7 10 15 15 11 8 3 7 5 5 18 2 7 14 10 12 18 45 30 16 11 3 94 55 55 10 4 2 10 37 4 5 89 3 2 7 6 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 5 4 2 1 1 2 2 1 2 3 4 2 5 11 24 14 62 35 52 43 5 2 3 2 2 1 2 3 2 3 2 2 1 1 2 2 1 1 3 4 4 70 100 15 7 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 dd 1H J 22 46 | 80 80 dd 1H J 21 72 | 74 74 dd 1H J 46 71 | 70 70 ddd 2H J 10 21 116 | 69 68 tt 1H J 21 121 | 60 59 d 1H J 70 | 52 51 dq 1H J 56 71 | 18 17 d 3H J 55 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(N2CCN(C(=O)c3ccc(N4CC(C)(C)CC4=O)cc3)CC2)c(C)c1 | ir: 11 7 5 6 11 12 4 4 6 6 3 3 1 2 3 3 8 10 6 6 12 4 7 25 14 4 3 7 3 3 5 6 13 35 20 19 19 15 21 23 14 9 7 5 2 2 3 2 1 3 3 3 4 15 8 37 22 22 12 16 9 7 7 25 12 3 4 4 7 10 5 4 4 2 1 3 2 1 2 3 4 7 2 3 9 13 26 14 26 13 8 14 7 9 4 8 15 8 5 6 2 9 10 9 2 17 11 5 2 2 3 2 4 12 12 9 3 8 12 19 55 13 19 15 49 25 21 26 12 28 23 8 6 9 26 8 3 8 15 42 100 9 8 4 8 38 15 17 28 49 42 25 20 39 10 5 2 2 2 4 10 1 7 23 2 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 1 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 1 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 4 3 2 3 4 2 10 4 3 2 5 6 11 11 15 8 25 71 26 7 4 9 6 1 2 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 1 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; 1HNMR: 78 78 m 3H | 74 73 m 2H | 71 71 m 1H | 39 39 s 2H | 37 36 m 4H | 36 36 m 4H | 24 23 d 3H J 8 | 22 22 s 2H | 22 21 s 3H | 11 10 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO[C@H]1CN[C@H](C(N)=O)C1 | ir: 2 2 3 2 2 4 6 6 2 2 5 2 3 12 16 7 29 8 9 11 11 12 8 12 4 3 2 2 2 42 24 26 52 6 1 3 3 1 2 3 2 1 2 3 3 2 3 4 2 1 2 6 5 5 4 3 2 2 3 4 5 8 9 6 7 7 9 14 11 9 6 4 3 3 11 13 12 4 12 4 2 1 2 2 1 1 2 2 2 2 7 3 3 2 2 3 3 6 9 10 7 8 12 7 19 10 20 6 12 5 5 3 7 11 6 14 21 7 14 3 3 6 8 7 6 3 3 2 1 2 4 2 1 1 2 1 1 2 2 1 1 2 2 0 9 9 11 2 2 1 1 1 2 2 2 4 32 42 48 10 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 3 2 2 2 3 2 3 4 5 6 5 5 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 2 3 28 54 37 26 14 2 2 1 2 2 1 1 42 99 100 54 0 0 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 66 66 s 2H | 40 39 m 1H | 37 37 tddd 1H J 8 18 33 52 | 32 32 d 3H J 15 | 32 31 dt 1H J 42 51 | 31 30 m 1H | 28 28 dddd 1H J 17 33 46 128 | 22 22 ddd 1H J 33 60 142 | 20 20 ddd 1H J 41 52 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)COC[C@@H]1OC2(CCCCC2)O[C@@H]1C=O | ir: 24 18 26 8 19 25 25 11 9 16 17 16 11 26 64 15 22 14 18 7 13 5 18 13 12 31 27 19 19 12 29 18 8 11 5 6 3 13 13 11 7 4 3 2 5 7 9 7 16 29 16 10 12 14 14 32 13 19 18 4 11 19 23 26 29 30 11 8 12 15 48 28 37 38 11 11 16 4 3 3 3 3 2 3 5 7 11 30 20 13 11 12 22 6 9 7 11 17 15 14 11 15 43 32 32 24 78 43 18 20 47 36 39 21 13 24 12 14 32 37 48 30 22 35 33 23 20 72 48 100 31 31 17 7 8 6 8 2 1 5 6 0 5 31 81 71 39 3 4 13 55 11 3 6 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 3 3 3 3 3 4 4 3 9 7 11 13 7 23 43 20 22 13 11 32 19 18 24 42 77 38 17 6 5 4 4 2 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 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; 1HNMR: 96 96 dd 1H J 18 68 | 45 44 dd 1H J 51 68 | 44 43 qd 1H J 18 50 | 41 39 m 2H | 39 38 dd 1H J 49 117 | 37 36 dd 1H J 49 117 | 20 19 ddd 2H J 62 84 138 | 18 14 m 9H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Nc1nccc2[nH]ccc12 | ir: 13 4 0 1 1 1 1 1 2 3 4 3 2 2 2 10 10 2 3 2 8 16 26 17 8 13 11 1 9 13 3 1 3 9 18 5 2 3 3 2 2 3 2 1 7 17 4 1 1 1 2 3 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 8 16 5 3 8 6 3 1 1 2 4 2 1 1 1 1 1 1 1 3 5 1 2 3 2 3 1 1 5 5 1 2 2 2 2 1 1 1 6 19 5 0 2 3 1 1 3 4 2 1 1 2 1 2 1 1 1 1 1 2 1 3 15 8 5 3 2 2 3 3 12 7 3 3 14 18 26 13 19 8 4 3 27 41 26 9 3 2 5 30 9 2 4 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 5 1 26 20 5 9 6 8 5 2 3 1 1 1 1 1 2 2 2 1 1 2 2 2 2 4 7 100 46 8 4 4 4 1 1 2 1 0 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 98 d 1H J 66 | 91 91 s 1H | 82 82 d 1H J 38 | 74 73 dd 1H J 40 66 | 72 71 d 1H J 38 | 71 70 d 1H J 41 | 42 42 q 2H J 63 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(OC(=O)NC(CO)C(=O)O)OC(=O)C1CCCCC1 | ir: 4 3 3 4 4 6 3 7 6 10 5 6 13 6 11 5 14 13 5 10 24 29 27 16 16 6 7 4 8 7 6 8 24 17 10 9 4 4 2 2 2 1 1 2 2 2 1 6 2 2 3 3 5 1 1 2 2 1 1 2 3 2 3 8 2 1 2 2 1 1 3 5 3 7 8 3 6 10 16 36 15 8 4 5 1 2 3 2 4 4 2 2 3 5 13 14 23 48 20 16 2 5 3 4 2 6 2 3 3 4 5 13 12 4 4 3 0 3 8 7 4 8 4 2 2 2 2 2 1 2 3 2 1 2 2 2 1 2 3 4 23 18 48 63 28 24 15 8 6 9 5 1 1 2 1 1 1 2 1 0 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 0 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 1 2 1 1 1 1 1 0 2 1 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 2 1 2 1 3 5 4 1 4 2 3 2 2 8 7 2 1 2 2 10 18 35 88 32 8 14 66 100 13 4 2 1 2 2 1 1 1 2 2 1 5 21 38 6 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 69 68 d 1H J 95 | 62 61 dh 1H J 15 60 | 42 41 m 2H | 39 39 ddd 1H J 48 57 123 | 37 36 ddd 1H J 47 55 121 | 24 23 m 1H | 23 22 heptd 1H J 55 77 | 19 18 m 2H | 16 15 ddtd 4H J 12 32 56 112 | 15 14 m 4H | 11 10 ddd 6H J 15 77 214 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc(Br)c1 | ir: 1 2 2 3 2 6 4 2 1 3 3 2 1 3 4 2 4 2 2 2 1 2 2 12 6 2 1 3 3 5 5 7 2 12 39 12 12 12 20 18 100 23 7 3 2 5 6 0 4 4 3 0 2 4 2 0 11 6 2 0 3 5 4 4 5 9 17 8 9 6 3 2 2 2 1 1 2 2 1 1 2 3 1 1 3 2 1 2 4 15 3 10 21 5 2 2 3 2 1 4 10 2 0 1 3 2 0 1 3 2 1 3 5 2 0 2 4 10 14 57 18 9 10 8 6 5 11 4 7 3 6 7 54 18 60 21 6 6 54 10 2 2 1 2 2 1 1 2 2 2 2 3 3 11 96 13 26 16 5 19 3 1 1 2 2 0 1 2 1 0 1 3 1 0 2 3 1 1 2 2 2 1 2 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 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 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 3 2 1 1 2 2 1 1 3 4 1 2 3 2 0 2 3 3 5 8 23 21 20 66 18 5 7 3 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 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 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 78 dd 2H J 32 51 | 77 77 dd 2H J 31 50 | 75 74 m 2H | 73 72 td 1H J 11 21 | 54 53 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(C(=O)OC)CCC(OC)(OC)CC1 | ir: 18 11 5 11 31 10 9 9 6 3 6 7 38 7 4 2 5 2 1 1 1 1 1 1 1 0 1 1 1 1 0 1 4 1 0 0 0 1 1 1 1 1 1 1 1 1 1 3 1 1 2 1 1 0 1 0 3 3 5 2 2 6 6 17 10 1 2 2 1 1 2 2 17 10 20 9 11 2 2 2 1 1 0 1 1 2 1 6 1 11 2 1 1 1 1 2 3 4 3 2 4 3 4 3 5 3 4 9 25 19 21 27 11 19 7 12 22 4 10 10 7 8 9 14 12 5 3 6 8 14 5 4 4 3 3 5 1 2 2 2 3 2 3 3 2 3 14 100 4 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 0 0 0 0 0 0 0 0 1 1 1 3 3 2 2 2 5 8 9 5 3 6 3 2 5 20 29 23 6 2 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: 42 41 q 2H J 61 | 37 37 s 2H | 32 32 s 5H | 24 23 ddd 2H J 65 87 135 | 22 20 m 7H | 13 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCCCCCOCCCCBr | ir: 2 3 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 5 2 5 9 5 4 4 1 2 5 1 1 1 1 1 3 6 3 1 3 3 1 5 3 3 2 0 2 2 4 3 3 4 6 4 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 1 1 3 2 1 1 1 1 1 1 3 4 8 4 3 3 2 3 9 9 4 7 5 13 25 19 8 3 2 1 3 2 3 2 2 2 1 1 1 1 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 9 6 8 4 4 2 2 3 3 100 30 5 4 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 35 34 m 8H | 19 18 m 2H | 18 15 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(N2CCN(c3ccc(C(=O)Nc4ccc(I)c(Cl)c4)cn3)CC2)cc1 | ir: 1 4 3 12 7 8 5 11 3 4 4 2 4 3 28 17 7 14 5 1 1 3 2 3 4 6 2 9 2 4 9 4 2 4 17 11 2 2 6 2 28 27 16 8 4 2 3 7 17 0 2 3 7 9 45 66 62 28 6 2 14 13 6 22 6 2 3 8 3 15 22 7 7 4 7 1 1 3 4 3 2 1 2 1 3 15 4 3 3 2 5 6 6 6 15 11 9 7 3 6 2 3 5 7 20 16 2 1 2 5 6 7 13 11 6 12 22 33 13 4 2 6 10 41 7 9 7 6 10 8 3 1 2 2 3 3 6 4 3 6 8 100 11 33 24 14 19 12 60 6 5 43 48 24 28 20 6 2 2 3 3 30 58 32 9 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 1 3 8 21 10 33 61 34 17 6 3 2 5 2 1 3 3 1 1 4 5 3 1 2 3 2 1 6 23 17 24 21 8 2 1 2 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 97 96 s 1H | 87 87 d 1H J 19 | 79 79 m 3H | 78 77 d 1H J 72 | 76 75 m 2H | 70 69 d 1H J 75 | 68 68 m 2H | 44 44 q 2H J 64 | 40 39 m 4H | 31 31 m 4H | 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. |
Cn1ncc2[nH]c3c(F)cccc3c(=O)c21 | ir: 10 10 10 11 11 10 11 12 14 13 36 16 10 11 14 11 10 21 15 11 11 11 11 10 10 11 11 10 10 11 11 10 11 12 13 10 14 14 14 10 26 33 13 37 97 88 13 12 19 12 12 17 11 10 10 10 10 10 10 10 10 11 11 11 12 11 11 11 12 12 13 13 12 12 12 27 11 11 10 10 10 11 10 10 11 29 11 10 10 10 10 10 10 11 33 11 14 17 22 11 10 10 11 11 11 17 13 27 25 12 13 11 5 100 14 11 13 10 10 12 11 11 10 11 11 11 11 11 14 13 21 16 12 10 10 11 12 30 27 13 11 13 56 13 9 11 11 11 12 31 17 9 10 13 12 32 12 14 12 0 74 28 15 18 14 8 10 12 10 9 10 12 10 9 10 11 10 9 10 11 10 9 10 11 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 10 10 10 11 11 10 10 11 10 10 10 11 11 11 12 12 11 13 13 17 19 40 35 16 12 12 11 10 11 11 10 10 11 11 11 10 10 11 11 11 11 11 11 11 16 19 24 69 83 59 32 13 12 12 11 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 97 97 d 1H J 40 | 83 83 s 1H | 80 80 dd 1H J 13 78 | 74 73 td 1H J 52 81 | 73 72 ddd 1H J 14 82 99 | 41 41 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccccc1-c1nc2cc(CCl)ccc2o1 | ir: 3 3 4 5 7 4 4 4 4 6 7 5 4 4 3 6 16 12 8 7 5 8 10 10 5 4 3 3 3 3 3 7 10 5 4 8 21 10 7 6 8 17 70 100 41 6 6 5 5 3 4 3 8 24 31 23 5 3 3 4 3 3 4 4 3 4 3 15 23 16 6 6 3 3 7 11 7 3 5 5 3 5 8 4 6 9 8 5 3 4 5 4 3 3 4 4 5 10 7 3 3 3 4 4 17 8 3 7 5 4 3 5 3 3 3 3 3 3 3 4 4 4 4 5 7 20 35 13 10 6 3 6 10 5 8 5 6 34 44 1 0 7 10 5 14 18 15 6 1 33 56 12 7 12 11 5 3 3 3 7 11 5 4 3 3 3 3 3 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 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 4 4 6 8 8 6 26 76 57 22 4 6 4 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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; 1HNMR: 78 78 ddd 1H J 13 40 109 | 77 76 dd 1H J 10 19 | 75 73 m 5H | 46 46 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(C(=O)OC)c1c(C)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1F | ir: 4 7 9 6 9 7 3 4 4 3 3 3 2 5 4 4 14 9 3 3 5 2 2 4 25 4 3 4 5 2 16 17 4 5 5 7 5 4 5 2 7 38 8 10 5 6 6 14 4 2 3 3 6 3 5 22 4 4 3 3 2 2 3 2 3 3 7 21 9 9 7 4 4 3 3 5 5 5 16 3 2 2 2 2 2 2 3 2 9 4 2 3 4 3 2 3 3 8 6 3 4 4 5 3 3 3 3 2 3 3 9 5 5 6 6 4 5 6 8 6 8 8 6 5 5 19 7 9 17 18 16 10 13 9 6 12 7 4 2 7 50 21 10 9 20 48 33 17 8 25 93 9 2 17 6 2 2 3 2 5 83 8 3 0 2 3 2 0 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 3 3 3 4 4 3 4 4 8 12 16 25 12 29 100 17 10 11 5 3 4 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 84 m 2H | 78 77 dd 1H J 50 85 | 76 75 m 3H | 74 73 dd 1H J 22 121 | 73 73 dd 1H J 21 85 | 38 37 t 1H J 80 | 37 37 s 3H | 24 24 s 2H | 22 21 ddt 1H J 66 79 133 | 19 18 ddt 1H J 67 79 132 | 16 14 m 2H | 10 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(OC)ccc4c3n2)cc1 | ir: 2 4 5 3 3 3 3 3 7 2 5 6 8 20 9 15 12 4 10 12 8 15 8 7 12 3 3 5 4 4 5 8 22 14 13 4 38 5 4 7 10 10 5 5 3 1 1 3 2 0 6 3 3 3 6 9 14 7 4 3 4 3 2 5 3 8 7 15 7 7 5 3 3 3 2 10 13 4 3 3 1 2 2 2 1 1 2 2 2 2 2 4 2 1 4 3 2 3 4 3 12 9 2 1 0 1 2 4 1 2 3 17 4 4 3 2 3 3 3 2 2 10 8 4 6 4 3 2 2 1 1 13 3 2 2 2 4 83 6 2 1 3 2 11 62 30 5 2 2 4 11 7 13 12 2 2 10 12 23 52 2 3 3 60 7 3 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 2 1 1 2 1 1 3 4 3 4 14 41 30 20 7 4 1 1 2 2 1 1 1 2 1 1 2 2 3 10 3 2 1 1 2 15 25 12 14 15 1 18 100 0 4 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; 1HNMR: 86 86 s 2H | 81 81 s 1H | 80 80 d 1H J 89 | 80 79 m 2H | 71 71 d 1H J 24 | 70 69 dd 1H J 22 88 | 69 69 m 3H | 38 38 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(C(=O)O)cnn12 | ir: 6 4 14 67 21 7 8 15 7 4 7 6 10 5 6 3 10 9 4 3 7 10 36 70 24 15 14 13 31 85 40 7 17 24 10 10 5 11 5 24 47 37 15 60 37 22 43 21 14 19 15 13 5 0 4 11 7 1 10 6 3 1 4 5 3 1 5 8 5 7 13 10 6 3 8 12 8 61 50 35 6 8 3 2 4 5 10 6 4 5 28 9 5 4 3 3 7 10 9 7 20 26 17 5 7 10 5 3 3 6 12 6 19 15 9 7 11 8 13 5 4 18 17 19 5 5 4 6 4 4 5 6 8 20 12 50 32 32 5 6 4 58 7 9 12 20 33 11 8 9 3 4 14 6 7 3 3 13 54 5 8 60 7 100 41 3 4 6 3 2 3 4 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 2 3 3 2 3 3 3 3 3 3 3 3 3 3 2 2 3 3 3 2 2 2 2 3 3 3 3 3 3 3 2 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 3 4 4 4 4 7 16 17 8 13 48 22 12 6 4 4 5 4 4 6 25 4 2 3 4 3 3 4 4 3 4 6 18 19 31 46 55 36 11 3 4 4 3 3 3 4 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 2 3 3 2 3 3 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 3 2 2 3 3 3 3 3 2 3 3 2 3 2 2 2 2 2; 1HNMR: 85 85 d 2H J 81 | 73 72 m 9H | 71 70 ddd 1H J 29 60 71 | 39 38 ddd 2H J 59 86 123 | 35 34 ddd 2H J 59 86 123 | 28 28 m 1H | 25 25 s 2H | 22 21 ddt 2H J 57 86 130 | 19 18 ddt 2H J 57 86 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N(c2cc(Cl)cc(Cl)c2)C(=O)C2(Cc3ccc(Br)cc3)Cc3ccccc3CN12 | ir: 1 1 1 1 6 4 2 1 2 7 2 3 1 2 1 1 8 1 1 0 2 1 1 1 0 2 1 0 0 1 3 2 0 1 2 1 2 1 1 6 2 47 5 3 17 9 6 5 11 13 7 1 3 13 3 17 14 1 1 0 1 1 0 1 1 9 14 3 2 9 3 1 1 1 2 1 1 1 0 0 0 1 1 3 1 2 4 2 16 5 7 7 0 50 2 13 1 2 3 7 2 1 0 1 11 1 0 1 1 1 0 1 11 3 1 1 2 1 3 4 4 2 5 1 12 3 1 4 3 1 1 1 2 3 1 13 7 0 2 18 8 8 1 0 4 7 3 5 3 6 3 2 4 1 4 15 4 5 15 7 15 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 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 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 2 1 2 1 1 0 1 2 6 4 10 25 23 100 65 11 3 5 3 1 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 4H | 73 72 m 3H | 72 71 m 2H | 72 72 s 1H | 71 70 ddq 1H J 9 17 68 | 48 48 d 2H J 7 | 34 34 dt 1H J 10 128 | 33 32 dd 1H J 9 141 | 32 31 dt 1H J 8 128 | 30 30 dd 1H J 9 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cnc2ccc(I)cc2c1Nc1ccc(N2CCOCC2)cc1 | ir: 9 4 4 6 7 2 4 2 7 10 11 3 2 6 7 13 4 7 18 3 10 24 7 5 4 2 5 4 2 6 2 1 2 7 2 3 8 2 1 1 2 2 1 1 1 2 2 1 1 5 8 0 2 10 6 100 49 52 23 17 3 1 1 5 4 21 2 2 2 2 6 4 4 11 2 2 2 3 5 2 3 1 2 2 1 7 3 1 2 5 2 3 28 6 3 15 10 8 2 9 3 3 10 3 5 30 21 7 0 3 4 4 11 4 1 1 2 1 5 2 2 1 1 2 3 4 4 2 2 18 2 1 1 1 1 1 1 2 2 6 4 1 1 1 1 3 3 4 15 8 8 5 9 13 35 43 5 2 11 31 5 4 2 1 8 13 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 7 8 14 33 16 18 8 5 1 1 2 2 2 1 2 2 1 1 2 2 3 2 2 4 9 3 24 99 18 45 11 9 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 88 88 s 1H | 86 85 d 1H J 24 | 79 79 d 1H J 77 | 79 78 s 1H | 78 78 dd 1H J 22 77 | 69 68 m 4H | 39 38 m 4H | 32 32 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1occc1C(=O)Nc1cccc2c1CCC2(C)C | ir: 2 3 10 17 16 4 0 2 3 1 3 4 2 4 7 4 7 5 4 3 2 6 9 4 10 2 9 15 29 5 4 2 3 1 4 3 4 3 18 92 36 25 3 1 6 10 20 31 19 42 52 52 27 0 1 2 1 1 2 3 3 0 3 4 2 0 4 7 21 6 5 2 2 1 1 6 7 4 3 2 1 5 5 9 5 1 2 1 6 11 6 2 3 9 6 3 4 2 2 2 1 2 1 1 1 1 2 5 7 5 7 14 6 1 6 9 6 5 7 3 3 4 1 4 3 3 4 4 8 13 29 4 4 2 5 12 3 3 5 21 11 34 40 11 2 4 29 3 6 28 5 14 48 80 4 7 6 69 10 100 14 0 2 3 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 0 0 0 0 0 1 0 1 0 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 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 2 1 1 3 3 1 0 2 4 2 2 2 3 1 3 5 17 22 9 10 83 30 19 8 2 4 6 2 1 1 2 1 2 2 2 1 1 2 3 1 1 7 19 35 55 50 40 10 8 2 1 2 3 0 1 1 1 1 2 1 1 1 0 0 1 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 100 s 1H | 74 74 m 2H | 71 71 t 1H J 77 | 70 70 dd 1H J 12 76 | 69 69 d 1H J 16 | 30 28 m 2H | 25 24 s 3H | 20 20 t 2H J 56 | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](Oc1cc(Cn2c(C)c(C)c3cc(C(=O)O)ccc32)ccc1Cl)C(=O)OC | ir: 10 5 3 2 4 4 2 9 6 4 3 7 7 3 3 4 7 4 4 7 16 37 100 17 4 2 4 4 3 4 2 2 1 2 3 5 3 2 2 1 1 2 2 2 2 1 1 2 2 1 4 18 8 8 32 8 3 3 3 4 3 2 5 1 3 1 5 5 6 10 5 4 2 1 3 10 24 84 21 23 6 5 3 4 2 2 3 1 3 4 2 2 3 5 24 5 4 5 1 2 6 3 2 2 3 3 3 2 3 5 4 2 3 2 3 18 9 3 5 6 2 4 4 8 11 11 12 6 5 3 2 2 4 2 1 2 2 1 1 7 5 0 4 41 12 4 6 5 12 6 3 0 3 46 5 2 6 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 3 2 2 2 2 1 3 3 3 3 12 11 12 41 28 8 6 5 3 2 2 3 28 89 6 5 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 1 1 1; 1HNMR: 84 84 d 1H J 15 | 79 79 dd 1H J 15 84 | 75 75 d 1H J 83 | 73 72 d 1H J 77 | 71 70 ddt 1H J 8 17 77 | 68 68 dt 1H J 8 17 | 54 54 d 2H J 9 | 46 45 tq 1H J 15 53 | 38 37 s 3H | 23 23 s 3H | 21 21 s 3H | 21 20 m 1H | 18 17 dqd 1H J 53 79 132 | 11 10 td 3H J 15 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(OS(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1N | ir: 7 7 13 27 26 13 10 6 11 30 16 40 14 17 18 13 17 7 4 3 4 5 6 3 3 2 2 4 4 3 2 6 6 11 7 2 2 3 3 7 9 4 2 3 2 3 3 2 2 3 2 2 3 8 25 21 7 3 2 1 1 2 3 1 6 13 17 7 13 9 5 3 2 6 3 6 1 1 2 1 3 9 18 6 77 16 4 3 11 14 1 2 1 1 1 1 2 9 10 5 4 1 1 3 2 1 1 1 0 2 1 1 0 1 1 1 1 2 7 5 4 2 2 2 3 8 9 2 0 1 1 1 0 1 6 20 3 1 1 1 1 1 4 7 2 2 2 16 8 17 13 6 12 70 45 7 9 26 100 7 4 9 2 2 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 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 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 2 1 2 2 3 5 6 17 36 9 13 3 3 1 1 2 2 1 1 1 2 1 1 2 2 6 16 44 24 3 1 1 2 1 2 2 2 25 84 59 29 6 1 2 2 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 78 78 m 2H | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 71 70 m 2H | 69 68 d 1H J 83 | 66 65 d 1H J 21 | 64 64 dd 1H J 22 82 | 51 50 d 2H J 9 | 42 42 s 2H | 41 40 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C=O)c(OCCO)c1 | ir: 3 3 5 4 4 5 6 4 2 4 4 2 2 3 4 2 3 6 7 4 2 3 4 2 1 2 4 4 4 6 3 2 2 4 7 1 2 3 2 0 1 2 2 0 1 3 4 5 4 4 4 3 19 51 26 6 3 3 3 4 4 3 4 5 6 11 22 9 18 11 8 2 5 4 1 1 3 2 2 1 2 3 2 5 8 12 18 30 31 6 6 8 8 10 9 6 3 3 2 4 15 10 7 2 4 2 1 4 8 5 4 5 8 5 0 2 3 3 2 3 3 3 1 2 4 4 5 3 3 1 1 2 2 1 1 2 4 7 4 3 2 1 1 2 1 1 1 2 2 1 4 3 3 4 4 0 22 28 7 4 2 0 11 9 5 1 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 3 3 2 3 2 3 2 2 2 2 2 2 4 9 8 5 9 17 11 4 5 10 5 8 46 100 29 22 10 2 5 5 1 0 3 4 2 1 2 2 1 0 2 2 0 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 78 78 d 1H J 87 | 66 66 m 2H | 41 41 t 2H J 47 | 38 38 s 3H | 38 37 dt 2H J 47 62 | 34 34 t 1H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(/C=C/C(=O)Cl)c(-c2ccccc2)c2ccccc2c1=O | ir: 2 2 1 5 2 2 2 4 3 3 2 10 7 9 2 2 2 2 2 6 16 10 4 3 5 1 5 2 3 0 25 14 2 10 3 2 38 7 3 2 5 20 100 54 6 8 5 6 8 9 3 3 1 0 1 2 1 2 2 2 4 2 1 2 3 1 1 4 9 5 4 7 5 3 2 4 3 8 3 5 4 7 29 48 9 4 4 3 3 2 2 1 1 1 2 2 1 1 5 10 5 2 2 2 1 2 1 1 1 1 3 3 13 3 2 2 2 3 0 6 5 10 15 31 18 12 4 2 2 2 13 14 16 7 16 31 9 6 14 17 22 3 2 4 18 6 4 13 13 47 3 8 2 3 7 2 21 88 2 0 7 11 10 0 1 3 2 1 1 2 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 2 1 2 1 1 2 1 2 2 1 2 2 6 4 6 21 24 43 42 17 19 5 7 3 1 3 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 dd 1H J 16 82 | 78 77 dd 1H J 16 79 | 77 76 m 2H | 76 74 m 5H | 73 72 m 1H | 70 70 d 1H J 108 | 36 36 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C1(c2ccccc2)CCC(CC(=O)O)CC1 | ir: 2 2 4 4 2 3 3 5 5 5 19 20 3 9 5 7 11 9 12 16 28 68 79 20 15 3 1 6 2 1 3 4 7 4 6 3 2 0 1 7 6 58 16 2 2 5 3 3 3 3 2 1 2 2 2 2 2 1 2 2 4 10 1 2 2 1 2 4 8 8 2 1 3 4 3 8 8 6 14 14 5 2 1 1 3 2 12 6 2 2 2 2 3 3 7 5 6 6 6 2 1 3 5 4 5 8 10 4 3 2 2 2 3 3 10 6 4 5 5 11 2 3 5 3 3 2 1 2 4 4 4 2 7 10 9 20 16 6 2 4 7 14 3 100 12 11 13 1 1 2 2 0 0 3 3 0 0 1 1 0 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 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 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 3 3 4 6 2 2 4 3 2 4 3 11 10 11 25 18 7 2 1 2 2 1 1 49 24 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 m 5H | 23 23 s 5H | 23 22 d 2H J 74 | 22 21 ddd 2H J 57 83 130 | 21 20 m 3H | 18 17 ddt 2H J 59 84 138 | 16 15 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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