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CC(Cc1nnc(-c2ccncc2)n1C)n1nnc(-c2cccc(Cl)c2)n1 | ir: 3 4 4 3 3 4 4 3 5 6 4 7 4 3 3 3 4 5 29 3 6 2 7 8 3 3 3 4 3 6 9 100 1 5 4 2 2 4 3 1 4 3 3 2 2 7 11 8 7 4 3 2 3 3 2 2 2 3 2 1 2 4 5 7 3 3 4 4 7 3 3 20 11 9 4 6 5 5 3 3 3 4 3 2 3 3 3 2 3 3 2 5 4 9 2 2 3 2 1 3 3 3 2 3 5 2 2 3 8 4 0 31 3 2 2 3 7 7 8 8 8 12 4 9 6 5 5 8 8 5 3 7 8 3 4 4 5 30 24 7 7 27 36 21 5 7 7 23 6 3 2 3 4 3 3 4 2 2 2 3 3 4 6 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 3 4 5 3 3 4 4 4 5 6 9 16 16 27 25 8 4 3 3 3 2 2 3 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 88 87 m 2H | 80 79 ddd 1H J 13 22 95 | 79 78 t 1H J 22 | 77 77 m 2H | 75 74 dd 1H J 79 96 | 74 73 ddd 1H J 12 21 79 | 53 52 h 1H J 51 | 38 38 s 2H | 36 35 dd 1H J 49 190 | 33 32 dd 1H J 49 189 | 17 16 d 3H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC1CCC(c2ccc(F)cc2)CC1=O | ir: 3 6 8 7 4 2 4 3 5 4 21 9 12 13 4 3 3 13 6 4 4 2 2 4 17 15 4 9 7 3 1 2 4 4 4 1 2 2 1 2 8 4 3 2 2 3 3 6 6 3 9 12 20 39 72 62 13 0 4 6 3 0 3 6 2 1 3 3 5 21 3 5 6 6 6 7 4 2 2 1 1 1 1 1 1 2 4 3 1 3 2 2 3 5 4 6 9 20 22 4 1 7 9 7 7 13 17 23 6 7 13 9 8 24 39 17 26 10 13 11 18 42 63 18 3 10 11 5 6 9 10 9 18 7 15 10 7 6 4 4 3 9 27 100 96 37 34 20 81 23 4 2 11 12 3 3 2 3 1 1 1 3 1 1 1 2 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 3 2 2 4 4 14 20 7 6 8 9 10 5 9 11 13 65 23 65 52 54 10 9 6 3 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 71 m 2H | 71 70 m 2H | 41 41 q 2H J 66 | 32 31 tt 1H J 62 70 | 31 30 tt 1H J 62 73 | 28 27 ddd 2H J 71 163 282 | 26 25 dd 1H J 70 161 | 25 24 dd 1H J 73 165 | 21 20 ddt 1H J 61 84 137 | 20 19 ddt 1H J 61 86 132 | 18 17 ddt 1H J 61 86 135 | 17 16 ddt 1H J 62 86 134 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cc(-c2ccc(C3(F)COC3)cc2)sc1N | ir: 1 1 1 1 1 2 1 3 2 4 3 4 4 4 10 5 3 2 3 12 9 6 17 9 6 2 2 1 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 2 2 2 21 22 7 4 7 3 2 5 14 10 5 5 2 2 1 1 1 1 1 1 1 1 3 2 1 1 2 2 1 2 1 2 1 1 2 2 3 3 2 5 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 1 3 2 1 1 1 1 1 2 2 1 1 2 3 2 1 1 1 1 0 1 1 1 1 7 64 2 2 2 1 2 2 1 3 2 2 5 7 33 18 37 6 5 2 9 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 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 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 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 3 1 2 2 1 1 1 2 2 2 7 10 6 5 3 1 1 1 1 2 1 1 1 1 1 1 1 4 85 100 17 1 1 1 2 2 1 1 3 4 10 15 40 64 8 2 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 m 2H | 76 75 s 1H | 74 73 m 2H | 68 68 s 2H | 62 62 s 2H | 46 45 m 2H | 44 43 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(OC(=O)CCC(=O)O)C[C@]12C | ir: 3 1 1 1 3 1 3 2 3 3 3 2 6 7 6 2 8 5 14 21 27 50 3 8 8 5 2 2 1 2 1 5 1 1 1 0 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 2 4 5 0 1 1 3 3 1 1 1 1 2 1 1 1 3 2 2 0 1 5 4 3 7 13 21 6 10 3 5 2 4 4 3 3 2 1 1 1 2 1 1 2 4 2 2 2 1 1 2 3 1 4 3 3 4 2 2 2 2 2 3 4 5 4 9 7 5 4 5 10 7 9 4 3 2 3 2 3 8 11 10 3 3 3 2 5 17 42 3 16 18 4 1 1 0 1 0 0 0 0 0 0 0 0 0 0 16 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 3 3 4 4 3 4 3 3 6 3 3 4 17 7 6 4 3 1 1 1 1 1 3 4 9 100 14 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 57 57 p 1H J 8 | 51 50 ddt 1H J 39 55 68 | 27 26 m 4H | 26 25 m 3H | 24 23 dddd 1H J 9 64 92 146 | 22 21 m 6H | 21 16 m 9H | 15 13 m 3H | 11 11 s 2H | 9 9 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1(CSCc2ccccc2)Cc2ccccc2O1 | ir: 2 6 0 1 3 1 1 7 4 2 2 3 14 25 23 17 17 54 27 39 100 20 7 5 12 12 3 2 3 7 3 5 2 4 3 3 45 51 4 3 5 61 73 5 7 3 4 3 2 1 2 2 1 0 1 2 4 2 2 2 2 0 1 2 1 0 3 10 11 13 4 5 3 17 8 25 16 43 39 10 13 7 16 10 8 6 12 10 18 5 5 9 3 9 5 5 5 3 3 3 7 1 3 2 0 1 2 1 0 3 6 4 4 4 3 2 17 7 3 3 2 2 3 3 2 2 4 7 1 2 2 2 3 2 2 10 3 17 4 4 5 0 30 86 45 4 4 4 6 15 3 11 3 2 1 1 1 2 7 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 2 2 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 2 2 1 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 4 5 2 2 1 2 3 6 18 29 34 55 88 37 24 6 6 4 4 3 5 66 47 23 4 2 1 2 2 1 0 2 2 1 0 2 2 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 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: 74 72 m 6H | 73 73 s 3H | 71 70 m 2H | 37 36 m 2H | 35 34 dd 1H J 10 150 | 33 33 d 1H J 143 | 33 32 dd 1H J 8 151 | 31 30 d 1H J 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)(C)Nc1cccc(C2Nc3ccc(C(=O)NS(C)(=O)=O)cc3CC2(C)C)c1 | ir: 2 16 45 19 2 4 13 8 15 3 3 11 1 4 6 8 6 6 6 8 6 3 7 3 3 3 3 1 5 2 3 2 7 2 3 2 4 4 10 51 7 8 1 2 1 4 1 10 5 11 2 2 2 2 2 2 2 3 4 3 1 1 2 1 4 6 4 3 10 29 4 4 1 1 2 1 1 2 3 0 1 1 3 3 1 16 4 23 4 8 3 16 5 2 0 1 2 1 3 2 9 5 3 5 9 5 7 3 2 2 1 2 2 2 2 3 5 3 5 2 1 6 9 8 3 2 4 7 2 5 0 10 6 1 4 7 8 11 5 4 16 10 8 19 13 28 9 2 1 1 1 3 2 5 3 1 10 3 1 1 1 0 5 3 4 1 1 1 1 0 1 1 0 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 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 3 2 11 14 5 7 26 17 6 4 1 1 1 2 0 1 2 1 1 1 2 0 1 1 2 1 3 3 10 33 100 26 47 16 3 2 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 78 78 dt 1H J 9 20 | 78 77 dd 1H J 20 88 | 73 73 t 1H J 70 | 71 70 m 3H | 69 68 dt 1H J 12 23 | 68 68 s 1H | 66 66 ddd 1H J 12 21 70 | 47 47 m 1H | 43 42 d 1H J 77 | 42 42 q 2H J 61 | 33 33 s 3H | 29 29 dd 1H J 9 147 | 28 27 dd 1H J 9 147 | 16 16 d 6H J 9 | 13 12 t 3H J 61 | 11 10 d 3H J 14 | 10 10 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NC(=N)SC | ir: 3 2 3 2 2 2 2 1 2 5 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 4 9 9 7 14 9 3 3 10 10 3 3 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 8 1 1 1 1 1 1 1 1 2 3 24 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 2 3 2 6 3 1 1 1 2 1 4 2 1 2 1 1 1 1 1 1 2 1 1 1 1 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 39 7 28 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 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 2 1 1 1 1 1 1 1 1 2 1 1 1 2 7 2 1 1 1 1 1 2 1 1 1 2 1 1 2 3 1 0 5 100 9 4 1 0 2 2 1 2 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 1 1 1; 1HNMR: 84 84 s 1H | 83 83 s 1H | 38 38 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. |
CC1(c2ccc(Cl)c(C(F)(F)F)c2)CC(OCc2ccccc2)CC=C1OS(=O)(=O)C(F)(F)F | ir: 11 6 1 7 9 3 5 5 13 11 20 8 6 2 1 2 3 3 2 2 7 2 2 4 16 4 3 6 6 3 4 6 4 2 4 3 4 8 3 9 26 1 3 6 3 3 2 4 8 1 6 5 14 13 19 16 3 0 2 5 2 1 2 5 6 5 15 19 5 11 50 15 9 4 4 4 4 2 3 4 1 1 3 3 8 57 7 4 2 6 7 10 2 3 3 6 3 37 100 33 5 4 6 7 18 1 3 2 0 2 4 2 3 6 9 2 1 3 5 8 4 7 11 6 1 3 4 5 3 6 5 7 3 8 13 12 6 5 4 1 1 23 4 33 7 3 3 2 3 19 6 2 4 3 3 1 6 4 11 3 2 3 2 0 5 3 2 0 2 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 3 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 2 0 1 3 2 0 1 3 1 0 1 3 1 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 2 4 2 0 2 6 5 2 2 4 2 2 6 5 13 11 38 44 32 9 6 4 4 3 3 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 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 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 0 1 2 1 0; 1HNMR: 76 76 dt 1H J 8 24 | 75 74 d 1H J 74 | 74 73 m 5H | 72 71 dd 1H J 21 74 | 53 52 td 1H J 17 57 | 46 45 m 1H | 45 44 m 1H | 41 41 pd 1H J 17 51 | 25 24 m 2H | 22 22 m 2H | 15 15 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCc1cccc(Cc2ccc(Cl)cc2)c1 | ir: 1 1 0 1 0 1 1 2 5 7 7 5 2 1 2 2 1 2 4 14 19 36 7 10 5 1 1 1 1 2 2 1 0 1 1 1 1 1 4 1 2 1 1 1 3 5 7 3 4 2 2 1 1 2 3 3 4 1 1 0 1 0 0 0 0 1 0 1 2 2 1 0 0 0 0 1 2 3 9 10 3 1 1 1 1 3 3 6 8 3 1 1 1 2 1 1 2 3 2 2 1 1 1 0 1 0 0 0 0 0 0 0 1 4 2 1 0 1 1 1 1 0 2 3 2 2 3 1 1 2 1 2 2 1 3 1 1 1 1 2 4 3 7 24 7 4 14 6 3 0 0 1 6 0 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 13 13 6 4 2 3 1 1 1 3 16 100 4 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 73 72 dt 2H J 9 80 | 72 72 m 1H | 72 71 m 1H | 71 71 m 1H | 70 69 tt 1H J 10 20 | 53 53 p 2H J 8 | 29 28 tq 2H J 8 87 | 27 26 td 2H J 7 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(CC(=O)NC2CN3CCC2CC3)cc2ccccc21 | ir: 1 4 4 5 7 5 5 3 2 3 16 4 3 3 2 5 3 2 2 2 4 3 4 4 3 5 8 7 17 10 4 6 11 10 8 3 9 19 21 9 11 21 10 6 6 13 16 29 8 6 9 5 5 5 10 16 3 2 3 2 3 2 1 2 1 1 2 2 4 4 3 1 2 3 6 3 4 6 3 2 9 24 8 6 2 1 2 2 1 1 2 3 1 2 2 3 4 9 9 6 3 8 13 20 16 10 12 6 10 4 4 7 7 4 1 4 6 4 2 4 5 4 5 2 3 4 11 13 14 10 5 3 2 2 3 3 3 4 5 3 3 3 6 10 17 32 100 20 1 9 7 1 2 9 10 9 6 3 2 1 1 4 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 2 2 4 5 4 3 4 3 4 6 7 8 10 5 7 12 22 15 9 3 2 3 3 2 2 1 1 1 1 1 2 2 3 2 4 3 9 9 28 46 29 4 4 6 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 m 1H | 74 73 m 1H | 73 72 ddd 1H J 12 67 82 | 72 71 td 1H J 15 67 | 65 64 m 1H | 61 60 d 1H J 73 | 40 39 ddt 1H J 26 51 75 | 36 36 s 2H | 35 34 m 2H | 31 30 ddd 2H J 48 74 119 | 30 29 m 3H | 27 26 dd 1H J 26 115 | 21 20 dp 1H J 41 51 | 19 18 m 2H | 17 16 ddt 2H J 45 75 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)C1(c2ccccc2)CC1 | ir: 3 3 7 3 0 4 7 6 2 8 6 3 1 5 6 3 1 4 9 5 6 5 5 2 2 5 5 3 3 9 8 43 25 54 7 4 10 21 7 7 28 30 26 9 3 9 26 32 28 15 6 9 6 9 4 1 4 8 3 2 6 12 4 5 6 14 3 3 24 15 5 13 14 13 5 1 8 11 7 11 8 8 1 1 6 6 3 24 16 26 34 8 6 5 3 3 6 5 2 3 6 4 3 3 6 4 1 3 6 3 0 3 6 3 0 4 7 5 2 9 11 5 4 5 7 4 1 4 5 4 4 5 6 3 13 24 20 9 20 41 16 30 55 64 55 68 19 13 10 2 18 14 27 4 4 7 6 3 6 10 6 1 3 6 4 0 3 6 4 0 3 7 3 0 3 6 3 0 4 6 3 1 4 6 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 5 2 2 5 4 1 2 5 4 1 2 5 4 1 3 6 4 1 3 6 3 1 3 6 3 0 3 6 3 0 3 6 3 1 4 5 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 4 2 2 5 4 1 2 5 5 1 2 5 4 1 3 6 4 1 3 6 4 10 14 16 11 9 17 16 46 100 54 46 23 16 15 28 13 6 6 7 3 2 4 6 3 3 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 73 72 m 5H | 65 64 m 1H | 60 59 dd 1H J 23 166 | 58 57 dd 1H J 22 112 | 17 16 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1ccc(Br)nc1 | ir: 1 3 3 6 5 3 2 2 2 2 2 1 0 1 2 1 1 2 3 1 0 2 2 1 0 2 3 4 0 2 2 0 8 10 4 2 29 100 9 2 6 8 16 2 1 2 1 0 1 2 1 0 3 52 72 10 3 1 2 2 1 1 1 2 1 2 1 2 6 14 4 1 5 4 1 1 2 2 1 1 1 1 1 1 2 2 1 2 6 1 1 2 5 2 4 1 1 1 1 1 1 1 0 1 9 2 1 1 1 1 1 1 1 1 0 2 4 3 6 4 7 26 7 12 8 11 9 4 5 8 7 20 7 7 1 1 3 1 1 1 2 2 1 1 5 6 15 5 6 10 12 3 15 6 2 4 2 1 1 4 53 8 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 2 1 1 1 5 3 4 13 29 5 1 1 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 87 d 1H J 20 | 80 80 dd 1H J 18 84 | 75 75 d 1H J 84 | 30 30 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21 | ir: 1 1 3 2 0 11 4 6 2 21 9 21 15 2 6 15 3 4 3 5 4 26 13 3 1 2 2 1 2 10 4 5 5 4 2 8 8 3 2 1 1 3 1 0 9 6 9 84 9 3 18 5 5 7 18 19 6 5 10 3 2 15 5 14 34 7 15 14 17 6 2 1 1 3 1 1 4 5 2 1 2 3 10 39 21 33 20 10 27 7 3 3 3 2 3 1 2 4 10 13 11 4 2 4 3 5 3 1 2 2 0 2 3 7 28 46 12 8 12 7 7 3 4 3 42 39 3 4 8 7 41 27 8 13 21 6 2 2 3 10 7 3 3 3 3 4 12 3 2 1 1 8 9 2 3 2 2 0 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 3 1 3 3 1 2 2 3 1 3 3 3 10 19 26 50 50 52 15 11 2 2 2 1 1 2 4 2 1 2 3 3 4 39 55 40 100 56 19 10 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2; 1HNMR: 79 78 m 4H | 76 75 dt 1H J 22 121 | 75 75 td 1H J 50 78 | 72 71 dddd 1H J 12 22 77 101 | 35 35 t 1H J 46 | 31 30 q 2H J 42 | 29 29 td 2H J 10 38 | 17 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(-c2ccccc2)cc1OCCCN1CC[C@@H](O)C1 | ir: 11 2 6 15 16 7 5 2 2 1 1 1 1 1 1 1 1 2 3 2 5 2 1 2 3 2 2 2 0 1 12 5 4 6 2 4 14 2 1 6 7 12 8 1 1 1 2 5 2 2 1 2 1 1 2 4 8 3 1 2 1 2 3 4 2 4 4 16 7 3 3 5 22 10 6 3 2 2 6 8 1 2 3 6 25 44 7 5 5 6 1 2 2 2 4 2 1 2 1 1 1 1 1 1 3 2 1 2 2 4 1 1 1 3 2 1 2 2 1 1 2 2 2 1 3 5 2 2 2 2 1 1 1 6 4 4 1 1 2 0 30 1 5 10 2 2 2 1 5 12 5 6 3 3 2 2 1 1 0 1 0 0 1 2 1 0 1 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 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 1 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 3 4 2 0 1 2 1 1 2 6 16 9 28 52 21 11 5 3 1 1 5 100 7 6 1 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 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 77 76 d 1H J 70 | 76 75 m 2H | 75 74 m 3H | 74 73 m 1H | 72 72 d 1H J 18 | 43 43 dddd 1H J 18 30 38 85 | 41 40 t 2H J 65 | 30 29 d 1H J 53 | 29 28 ddd 1H J 55 75 119 | 28 27 m 1H | 27 26 m 2H | 26 26 ddd 1H J 7 39 116 | 25 24 m 1H | 21 20 dddd 1H J 29 55 73 129 | 19 18 p 2H J 67 | 18 17 ddt 1H J 53 75 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)NC(=O)CO2 | ir: 7 5 3 4 7 6 8 3 2 3 4 8 8 5 12 30 19 7 5 6 8 11 5 5 4 9 6 16 30 22 73 26 14 12 8 6 3 3 3 4 6 4 3 2 3 4 3 2 3 9 12 20 46 100 17 6 3 2 3 3 3 7 5 3 3 13 36 39 23 6 4 4 7 6 5 3 3 3 2 2 2 2 2 3 2 3 37 32 7 8 8 6 10 5 2 3 3 3 4 13 34 15 3 4 7 7 3 3 4 3 2 3 3 7 25 14 5 4 6 7 6 7 5 3 9 9 7 7 9 3 3 8 29 13 10 5 3 3 2 2 2 3 3 6 42 19 1 6 7 11 54 43 40 21 51 53 77 6 2 5 3 0 9 16 6 3 3 4 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 3 3 3 2 2 3 2 2 2 3 2 2 2 4 3 2 2 4 4 6 6 7 4 3 6 5 4 11 16 15 44 31 47 15 7 6 3 5 4 5 3 4 3 2 2 3 5 5 4 4 3 9 19 37 48 72 39 50 41 41 14 6 5 4 3 3 3 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 2 2 2 1 2 3; 1HNMR: 94 94 s 1H | 74 73 dd 1H J 7 23 | 70 69 m 1H | 68 68 d 1H J 85 | 46 46 s 2H | 23 23 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(NC(=O)c2cccc3ccccc23)c1C(=O)NCCN1CCCC1 | ir: 1 1 3 3 11 7 7 3 4 2 5 6 5 2 3 4 11 4 6 1 3 1 2 2 3 5 5 8 6 6 4 2 3 19 52 24 15 5 5 2 5 19 13 8 12 84 52 14 34 72 27 60 58 41 20 7 3 7 53 6 2 4 9 1 5 2 4 3 6 4 2 1 3 5 3 4 12 6 25 9 6 6 2 8 7 5 6 83 4 3 2 2 2 14 10 9 3 2 1 2 2 2 2 3 4 15 18 11 5 10 9 7 13 14 16 7 4 8 2 4 7 4 2 5 10 5 2 5 4 14 8 8 11 6 17 7 9 7 29 10 4 15 25 9 9 18 81 9 9 14 26 18 52 48 12 2 4 10 21 31 17 46 10 0 2 1 1 0 1 1 0 0 0 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 1 0 1 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 1 0 0 0 1 0 0 0 1 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 1 2 2 0 2 7 22 10 20 79 100 38 6 3 6 2 3 1 3 1 1 1 2 1 2 3 2 3 5 6 4 17 24 37 87 28 26 12 10 3 2 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 81 m 1H | 80 80 dt 1H J 14 78 | 79 79 m 1H | 78 78 dd 1H J 12 81 | 77 76 m 3H | 76 75 dddd 2H J 14 35 44 88 | 74 73 m 1H | 69 69 dd 1H J 11 81 | 39 39 s 2H | 36 35 td 2H J 45 53 | 28 27 m 6H | 19 18 p 4H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(CO)CCCNC(=O)NCCCCc1ccccc1 | ir: 3 2 2 1 2 1 0 5 2 1 2 2 3 2 1 2 2 1 1 2 4 2 2 14 8 2 1 2 2 3 4 5 2 2 4 6 16 32 30 26 18 6 4 7 5 1 2 4 4 1 2 3 4 0 2 2 1 0 1 2 3 2 2 3 1 3 3 3 2 5 2 2 2 1 3 3 3 2 3 2 1 1 2 4 8 8 13 8 8 7 12 7 6 2 3 3 3 3 4 2 1 2 4 4 1 3 3 3 3 6 4 3 3 4 3 2 2 3 6 4 8 9 6 3 3 2 3 2 2 2 2 1 1 1 3 5 3 4 2 2 2 4 5 23 2 3 3 3 3 6 100 17 3 2 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 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 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 2 2 2 2 2 2 3 2 2 2 2 4 5 4 7 8 12 40 10 3 3 6 3 4 10 26 6 6 3 4 2 1 2 2 2 1 3 4 5 7 20 39 24 9 6 5 2 1 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 m 3H | 72 71 ddt 2H J 9 17 78 | 56 55 t 1H J 48 | 54 53 t 1H J 39 | 34 34 d 2H J 65 | 32 31 m 4H | 26 26 tt 2H J 9 77 | 24 24 t 1H J 65 | 17 15 m 6H | 14 14 t 2H J 75 | 10 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Sc2ccc(C=[N+]([O-])C(C)(C)C)s2)cc1 | ir: 3 3 3 5 2 1 2 3 3 2 1 2 4 3 3 3 2 2 2 2 2 1 1 2 4 3 1 2 2 1 1 4 4 2 6 3 1 1 1 1 1 1 1 1 1 5 9 28 7 8 7 6 5 7 100 12 10 3 5 23 69 39 9 16 6 3 4 4 3 8 2 4 6 2 3 2 1 0 2 8 15 7 13 4 1 0 6 11 2 2 3 1 1 1 3 3 15 5 5 12 2 5 9 2 1 1 4 2 1 12 5 2 5 5 3 19 3 3 4 3 2 3 4 5 2 3 3 4 9 9 6 4 11 6 2 1 0 1 2 1 0 1 1 2 12 12 6 2 7 9 4 7 13 3 2 5 4 3 2 1 2 3 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 0 1 2 1 0 1 1 0 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 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 8 3 2 1 1 2 1 2 2 4 6 9 7 21 45 47 49 15 27 33 18 6 4 2 3 1 1 1 2 1 0 1 2 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 81 81 s 1H | 77 76 d 1H J 62 | 73 73 d 1H J 62 | 73 72 m 2H | 69 68 m 2H | 38 38 s 3H | 16 16 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1c[nH]c(=O)c(Br)c1 | ir: 1 2 3 2 1 1 2 4 20 2 2 2 2 7 7 1 1 1 2 2 2 10 4 1 1 1 1 1 3 1 1 1 1 5 1 2 2 5 2 2 1 2 2 1 1 2 7 100 4 1 2 2 3 1 1 1 1 6 2 1 2 2 2 1 2 18 3 3 2 1 1 1 1 2 2 4 3 2 13 16 31 0 2 2 1 1 13 3 1 1 2 2 1 1 2 6 14 4 1 1 2 2 1 1 7 36 9 9 1 1 2 1 1 1 2 1 2 2 8 5 34 6 11 3 2 2 2 1 1 1 2 1 1 2 2 0 4 46 1 3 2 1 1 2 2 1 1 2 2 4 8 7 5 4 2 2 1 1 1 2 2 33 11 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 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 9 28 5 7 6 1 4 42 4 2 2 3 2 1 1 1 1 1 1 2 3 3 2 2 1 1 1 1 3 13 3 4 2 3 2 2 4 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 dd 1H J 13 73 | 82 82 d 1H J 13 | 35 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1-c1ccncc1C(=O)O | ir: 2 2 1 2 5 4 1 3 4 2 2 2 6 4 3 8 14 5 7 25 61 31 2 3 3 3 2 2 3 2 2 2 2 2 3 3 3 5 4 1 8 6 17 16 5 3 4 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 4 13 10 12 4 5 27 12 5 8 2 4 7 5 10 7 5 2 6 4 2 2 2 2 2 2 2 2 2 3 5 2 2 1 2 2 3 2 2 2 2 11 9 11 4 1 2 2 2 1 2 5 3 1 2 2 2 2 2 2 2 2 3 3 2 4 7 2 3 10 8 2 2 2 2 5 21 12 3 11 5 3 7 3 3 3 4 2 2 4 10 3 2 2 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 2 3 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 3 2 3 10 28 11 3 3 3 1 0 3 8 100 71 6 1 2 2 2 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 90 90 d 1H J 13 | 88 88 dd 1H J 15 48 | 78 78 dd 1H J 13 76 | 76 76 d 1H J 47 | 74 74 m 1H | 74 74 m 1H | 73 72 td 1H J 13 75 | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(N3CCN(CC(=O)c4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1 | ir: 2 1 1 1 1 2 1 2 6 2 1 5 3 3 2 2 2 4 2 2 4 6 8 2 2 2 3 12 6 10 10 8 16 13 6 5 4 2 2 7 4 3 2 2 3 2 1 1 6 3 12 10 7 4 4 3 3 7 1 1 1 2 3 1 2 5 13 18 7 3 3 2 6 1 1 1 1 1 1 19 30 7 11 6 28 3 2 1 2 4 6 1 1 1 1 4 3 2 4 6 13 14 8 1 2 13 0 1 1 1 1 1 2 2 2 1 2 6 8 13 4 2 2 1 1 2 2 1 1 2 2 5 3 9 7 4 1 3 2 1 2 3 26 4 13 4 2 1 1 7 22 3 3 15 100 32 21 0 0 5 4 0 1 3 11 3 1 1 1 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 2 2 4 5 6 6 33 44 13 3 1 2 1 1 1 1 1 1 1 5 1 2 1 2 1 1 3 6 7 10 25 18 10 10 2 6 7 1 1 0 1 1 1 0 1 1 1 0 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 1; 1HNMR: 100 99 s 1H | 83 83 d 1H J 46 | 82 82 d 1H J 80 | 79 78 m 1H | 78 77 t 1H J 77 | 72 71 m 1H | 70 70 dd 1H J 14 75 | 69 69 d 1H J 121 | 47 46 s 2H | 39 39 s 2H | 34 33 ddd 4H J 7 36 55 | 29 28 m 4H | 27 27 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N[C@@H](C)c1ccccc1 | ir: 4 12 11 16 16 18 15 6 7 13 31 32 5 2 4 2 4 6 4 2 14 25 7 2 2 2 2 11 9 6 6 7 16 3 2 3 3 9 4 6 25 85 12 3 11 23 15 17 12 9 10 9 6 3 1 4 5 0 6 5 10 8 6 3 2 2 11 3 8 2 3 5 3 12 6 6 9 7 5 2 2 3 3 1 2 0 2 2 4 5 33 4 3 3 2 2 3 7 5 6 3 8 12 18 30 71 59 44 43 14 7 4 3 14 2 30 16 30 100 39 38 25 23 11 12 17 37 48 15 19 29 14 7 11 20 22 14 28 9 10 11 2 9 9 84 0 4 4 3 1 15 68 5 1 2 1 1 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 1 0 0 0 0 0 0 0 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 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 1 1 1 2 5 3 2 3 3 7 8 5 1 3 6 11 13 25 32 18 17 38 7 13 3 1 1 3 2 1 1 2 1 1 2 2 4 3 5 5 26 76 50 8 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 s 5H | 42 41 m 1H | 40 39 dd 1H J 29 125 | 37 37 dd 1H J 57 125 | 37 36 m 1H | 36 36 s 3H | 34 33 m 2H | 28 27 td 1H J 29 56 | 22 21 m 2H | 19 18 dddd 1H J 52 64 92 130 | 15 14 d 12H J 106 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CC2Cc3sc(Br)cc3C2C1 | ir: 1 5 6 9 8 100 25 19 14 16 17 7 6 3 1 3 1 1 1 3 4 0 0 1 1 0 0 2 1 3 2 2 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 0 1 3 2 3 1 1 2 1 1 1 3 5 1 1 1 3 1 2 2 1 2 1 16 10 8 3 5 1 2 1 1 0 1 0 0 0 2 12 31 4 0 12 6 3 4 2 1 1 0 0 1 1 2 5 2 23 2 2 1 9 0 8 6 8 7 7 4 3 2 3 3 3 2 2 1 2 14 3 1 3 2 2 5 17 7 2 1 1 0 0 0 0 0 0 0 0 1 0 2 5 29 10 7 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 3 3 2 2 2 4 6 4 5 15 4 1 1 2 11 9 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; 1HNMR: 67 67 s 1H | 41 40 q 2H J 65 | 40 39 dd 1H J 16 117 | 38 37 ddd 2H J 19 113 151 | 35 35 dd 1H J 21 113 | 32 32 m 1H | 30 30 dd 1H J 40 145 | 28 27 dd 1H J 40 147 | 25 25 dtt 1H J 20 41 51 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 | ir: 2 3 4 3 4 8 5 4 12 33 12 6 7 33 6 13 4 3 3 4 6 7 8 7 2 3 3 2 2 2 3 2 7 5 4 3 5 4 3 2 2 3 2 2 4 4 3 4 3 4 3 2 3 7 32 0 21 8 5 6 4 5 10 11 23 6 8 4 7 16 18 8 3 4 3 3 4 7 13 15 10 33 13 12 100 15 5 7 7 7 5 5 5 7 18 16 46 5 3 3 5 3 2 3 9 17 4 3 4 3 3 4 7 3 3 4 5 6 10 3 3 5 5 12 17 9 4 5 7 7 7 4 3 2 2 3 3 2 2 3 3 2 2 3 4 9 58 5 5 6 5 3 7 4 2 3 2 2 2 3 11 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 3 3 3 3 3 5 3 2 4 4 4 5 7 9 28 45 27 14 5 3 5 6 3 4 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 78 78 m 2H | 72 71 m 2H | 71 71 dd 2H J 7 84 | 71 70 dt 2H J 9 84 | 44 43 dd 1H J 50 60 | 36 35 m 1H | 34 34 m 1H | 27 26 qt 2H J 9 73 | 23 22 m 1H | 21 19 m 2H | 19 18 m 1H | 12 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1cc2ccccc2o1 | ir: 4 2 2 2 2 2 2 3 3 3 2 3 2 4 3 4 2 1 1 2 2 1 2 2 4 3 10 5 3 1 2 3 3 4 3 3 2 1 1 3 6 2 13 42 16 20 9 4 5 7 3 1 4 2 2 1 1 2 1 1 1 2 1 3 7 1 1 3 3 2 1 1 2 2 2 1 2 1 1 1 1 2 2 3 1 1 1 1 1 1 1 2 4 2 3 4 2 4 3 3 3 11 26 30 6 2 1 1 2 1 1 1 2 2 2 2 4 2 6 4 5 4 3 2 3 2 2 2 2 2 2 2 3 2 2 3 8 15 3 3 6 23 21 21 58 13 6 5 3 1 1 6 100 6 4 0 1 2 1 1 3 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 1 2 3 4 5 8 4 2 16 66 38 24 12 3 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 ddd 1H J 10 23 75 | 75 74 m 1H | 73 73 ddd 1H J 15 74 90 | 72 71 ddd 1H J 11 79 90 | 67 67 m 1H | 37 36 s 3H | 36 35 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCCCCCSc1ccccc1 | ir: 2 1 2 1 1 1 3 3 4 3 4 6 10 7 9 4 12 17 10 56 87 87 48 60 18 8 1 2 4 4 4 4 3 1 1 1 2 1 4 13 25 29 4 0 2 3 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 1 1 0 1 3 4 5 2 1 1 3 2 7 5 11 17 27 12 8 4 4 7 4 8 15 9 5 2 2 1 1 1 1 1 2 4 2 2 2 2 1 2 1 7 4 5 7 2 2 1 1 1 1 2 3 5 4 7 7 4 4 3 2 3 2 1 1 1 1 2 2 3 1 3 1 1 1 3 5 28 28 10 7 8 3 2 1 2 8 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 3 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 1 0 0 0 2 2 3 2 3 1 1 1 1 2 7 3 8 8 3 7 7 7 4 4 4 2 2 2 11 20 81 100 24 4 3 2 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 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; 1HNMR: 100 99 s 1H | 73 73 dddd 5H J 20 33 68 76 | 29 28 t 2H J 62 | 23 23 t 2H J 89 | 16 15 m 4H | 15 14 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O | ir: 3 4 5 6 5 6 16 5 3 2 2 2 3 2 1 2 1 1 1 1 1 3 4 1 3 2 4 3 4 2 2 1 1 1 2 3 1 1 2 3 3 5 2 2 1 1 2 3 2 2 1 1 1 2 1 3 3 2 1 0 1 1 1 1 2 2 1 2 3 7 4 4 4 3 1 3 4 3 4 2 3 3 2 1 3 2 17 39 24 11 5 2 2 1 1 2 7 1 2 1 3 1 3 2 6 3 4 6 1 2 1 1 1 1 1 1 1 2 1 2 2 2 1 2 3 2 1 1 2 2 1 1 1 1 0 3 3 2 2 2 1 1 1 3 8 3 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 1 1 0 0 1 0 1 2 2 2 1 1 2 3 9 5 3 5 3 5 5 3 2 1 3 1 3 3 10 100 38 10 5 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 59 57 m 1H | 52 51 dtd 1H J 13 26 42 | 51 51 m 1H | 50 49 ddt 1H J 13 24 172 | 45 45 dh 1H J 17 33 | 43 42 m 1H | 41 40 m 2H | 40 39 ddt 1H J 17 28 114 | 39 38 dd 1H J 43 116 | 37 36 dd 1H J 46 114 | 28 28 d 1H J 59 | 24 23 m 2H | 21 20 tdt 2H J 14 68 80 | 17 16 tt 2H J 60 77 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 | ir: 5 5 21 13 6 6 6 4 1 1 0 2 2 1 1 2 3 13 51 9 6 3 3 2 2 2 3 5 7 11 10 14 35 57 9 9 6 6 11 36 26 25 11 7 10 12 21 63 22 7 19 7 17 67 95 63 2 10 6 6 16 24 4 4 6 5 6 10 7 4 9 15 6 30 56 23 3 11 4 3 4 20 9 3 5 12 9 8 10 16 2 3 8 2 2 6 5 4 12 29 7 6 13 13 12 5 12 6 2 3 15 6 55 7 23 7 4 11 10 4 2 18 17 10 8 30 8 14 2 10 11 55 61 68 1 30 23 6 15 9 7 2 3 6 7 17 2 3 2 18 10 57 12 25 75 27 6 2 1 4 10 23 2 1 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 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 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 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 2 2 1 1 2 3 4 5 3 3 3 2 3 6 5 8 14 5 25 64 17 73 12 33 4 4 3 4 4 4 10 10 13 36 47 100 10 10 4 6 7 29 34 7 2 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1; 1HNMR: 84 84 m 2H | 74 74 m 2H | 73 72 m 2H | 67 67 t 2H J 59 | 65 64 dt 1H J 10 22 | 52 51 d 2H J 10 | 40 39 t 2H J 54 | 29 28 tt 2H J 49 59 | 21 20 m 2H | 19 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OC(C)C(=O)O)cc2S(=O)(=O)C1 | ir: 4 4 3 4 2 8 8 7 2 3 5 2 3 8 13 5 6 8 7 6 3 32 50 12 11 1 1 3 4 2 1 3 9 1 1 2 4 1 3 0 6 5 9 19 4 3 1 2 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 15 6 7 9 14 3 8 3 3 3 4 5 6 3 21 10 6 12 15 36 3 4 4 5 2 12 2 1 1 1 1 1 2 2 1 2 2 2 1 2 2 2 2 1 2 5 2 6 1 2 5 3 4 3 6 9 3 3 1 2 2 4 4 7 2 3 2 2 2 4 3 1 3 1 5 2 1 2 3 9 14 1 26 2 3 1 2 3 7 3 1 0 1 1 0 2 5 10 1 1 1 1 0 0 1 0 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 2 2 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 0 1 1 1 1 2 1 1 1 2 4 5 4 1 2 4 2 6 4 27 4 17 68 27 11 2 1 2 4 3 3 48 100 7 6 1 2 1 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 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 1 0 0 0 1 0 0; 1HNMR: 74 73 s 1H | 73 73 s 1H | 73 72 m 2H | 71 70 ddt 1H J 13 73 90 | 70 69 m 2H | 49 49 q 1H J 62 | 41 40 d 1H J 121 | 38 38 d 1H J 121 | 36 35 d 1H J 146 | 34 33 d 1H J 148 | 17 16 dq 1H J 71 128 | 16 16 d 3H J 62 | 15 12 m 8H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(OC(=O)c1nn(C)c2ccccc12)C1CCCCN1C | ir: 2 4 2 6 7 3 3 4 4 8 40 21 35 30 10 8 4 14 2 2 2 2 9 1 2 7 2 1 1 2 2 1 2 6 3 2 13 2 3 5 3 6 34 26 5 6 3 1 1 3 3 2 1 2 4 7 3 3 7 1 3 3 2 7 2 3 4 8 20 6 4 10 9 6 6 38 3 3 5 5 6 10 13 5 23 9 2 5 8 7 2 19 4 2 34 3 7 4 8 6 3 2 2 8 5 3 1 3 7 4 5 7 6 3 6 3 4 7 6 6 3 4 6 20 36 6 16 3 6 8 87 8 5 5 3 3 6 3 3 100 3 2 1 2 6 4 1 2 1 3 1 2 1 0 3 2 1 1 1 1 1 2 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 2 3 3 1 1 2 3 3 5 5 3 4 3 3 7 13 12 9 17 24 62 7 2 1 1 2 1 0 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 m 1H | 79 79 m 1H | 74 74 m 2H | 51 50 m 1H | 38 38 s 2H | 31 30 dddt 1H J 16 54 69 84 | 27 26 m 1H | 25 24 m 1H | 24 23 d 3H J 14 | 19 18 dddd 1H J 56 70 81 124 | 17 15 m 4H | 15 14 m 1H | 13 13 dd 3H J 15 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ccc(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CBr)c1 | ir: 0 3 6 3 0 3 4 3 1 6 6 7 7 6 4 2 1 2 4 11 6 3 8 9 1 3 4 1 5 5 10 3 18 59 98 32 10 10 6 7 67 44 29 8 5 1 3 4 3 1 2 3 3 1 9 34 4 1 3 2 2 2 3 3 3 7 13 26 8 6 11 20 7 4 2 3 3 2 10 9 5 7 5 11 8 4 3 17 5 3 2 2 3 2 3 6 6 12 19 6 4 5 2 2 2 3 4 8 5 2 1 2 7 14 16 7 3 3 4 3 5 2 2 2 3 2 4 4 13 4 55 9 3 7 9 26 28 6 2 5 9 13 9 17 27 39 26 9 6 12 1 3 4 5 18 3 3 2 2 3 3 4 6 4 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 4 4 6 5 3 2 4 6 9 3 11 26 52 52 100 69 23 10 5 7 4 6 3 3 2 3 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2; 1HNMR: 78 78 d 1H J 86 | 77 76 m 1H | 74 74 dd 1H J 25 85 | 74 73 m 15H | 44 44 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2nc(N3CCS(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1 | ir: 14 7 8 3 4 4 5 3 4 6 7 5 0 5 4 29 16 7 4 2 2 4 7 4 4 2 1 7 27 25 5 7 11 1 3 2 2 2 2 2 5 18 33 7 3 0 4 15 56 6 3 2 2 2 21 46 13 2 4 5 5 10 9 4 5 7 11 11 9 6 11 5 13 8 12 14 15 4 4 5 6 3 3 5 7 2 4 3 4 4 6 3 2 1 2 4 3 7 4 3 1 2 2 2 4 6 10 11 6 4 2 1 1 6 3 5 4 7 4 4 21 7 6 2 7 7 15 8 17 17 11 15 44 23 13 10 21 13 20 16 8 3 1 5 28 93 17 10 12 14 20 6 3 45 6 9 8 100 6 0 1 2 2 1 1 1 14 22 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 3 3 3 3 2 4 3 3 2 5 14 6 8 36 15 4 4 2 3 1 3 2 3 4 4 4 3 5 21 15 8 7 6 10 23 93 51 25 31 44 20 5 4 3 3 3 2 2 2 2 1 1 2 2 1 2 2 2 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 dd 1H J 11 19 | 78 78 d 1H J 80 | 77 77 ddd 1H J 9 23 81 | 76 76 dd 1H J 14 74 | 75 74 m 3H | 74 73 ddd 1H J 14 69 79 | 49 49 d 2H J 10 | 39 38 m 4H | 37 37 d 2H J 46 | 36 36 d 2H J 117 | 33 32 t 2H J 85 | 27 26 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(C(=O)c2c(O)cc(COC(C)=O)cc2F)cc1 | ir: 7 8 8 10 11 5 7 9 3 8 5 10 13 6 21 10 11 10 9 14 7 6 7 19 24 20 9 7 5 17 13 8 4 4 5 13 10 14 4 4 4 6 20 16 7 5 3 2 1 1 1 2 3 3 10 25 23 13 19 8 4 5 4 13 16 10 16 37 21 36 12 7 15 8 8 6 3 4 3 4 2 7 20 3 3 3 1 12 23 19 26 17 6 7 13 24 17 7 4 4 7 11 4 2 3 2 0 2 2 3 3 3 0 8 52 29 8 4 3 4 7 11 3 6 6 10 9 5 7 6 4 4 4 14 30 4 2 1 0 1 2 3 5 49 91 20 7 28 22 13 18 18 6 5 4 28 9 9 2 1 3 24 7 7 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 0 1 1 0 0 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 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 0 1 1 1 1 1 1 2 1 2 2 2 2 1 3 2 1 3 1 2 5 3 5 15 10 34 98 53 11 8 10 19 100 27 12 4 1 1 1 1 0 0 1 1 0 1 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 78 78 m 2H | 71 71 ddt 1H J 9 20 121 | 70 70 m 2H | 69 69 dt 1H J 8 19 | 52 51 t 2H J 9 | 41 40 q 2H J 66 | 21 21 s 3H | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCON1C(=O)C2=CC=CC(=C=O)C2C1=O | ir: 1 2 1 3 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 0 2 2 1 5 23 53 12 12 6 3 4 27 23 8 8 29 4 4 9 3 4 2 2 2 1 1 3 1 1 1 1 1 1 3 1 9 6 3 3 1 1 1 4 2 3 1 2 1 2 3 6 1 1 3 4 3 1 1 2 2 3 1 1 0 0 1 2 2 3 2 1 1 1 3 10 8 2 1 1 3 2 5 1 1 6 3 1 1 2 2 2 1 2 1 1 1 1 2 3 11 4 9 22 7 11 4 3 6 31 2 2 2 3 4 11 1 1 1 1 1 1 1 1 12 2 2 1 2 3 100 5 1 1 15 1 0 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 46 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 2 1 2 3 2 2 2 9 7 21 30 3 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 74 dt 1H J 15 77 | 72 71 ddd 1H J 10 78 88 | 67 66 dt 1H J 16 86 | 40 39 m 3H | 14 13 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2cccc(-c3ccc(C=O)cc3)n2)c(C)[nH]1 | ir: 6 5 0 1 1 2 2 2 2 3 4 3 2 2 2 4 3 1 0 1 1 1 1 3 2 1 1 2 2 2 3 2 2 3 9 4 3 0 0 1 1 0 1 3 5 61 71 100 28 9 3 1 6 22 26 8 5 1 2 1 1 3 2 2 2 6 2 2 2 2 3 1 1 3 11 5 3 2 2 4 8 4 3 2 1 1 2 9 4 5 5 2 3 4 2 2 3 10 3 17 12 25 4 1 3 3 2 4 8 10 3 1 1 2 3 3 5 4 7 5 4 5 4 3 3 2 3 4 2 5 2 5 28 4 3 7 5 30 11 7 2 4 2 20 11 32 16 4 5 6 4 7 18 12 25 21 9 15 12 6 14 6 3 2 2 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 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 1 1 7 1 1 1 1 1 1 1 2 2 2 3 4 6 5 12 28 47 38 27 11 10 3 1 2 3 2 2 2 1 1 1 1 1 2 2 1 2 2 2 4 5 33 32 13 9 3 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 100 100 s 1H | 83 83 s 1H | 82 81 m 2H | 78 77 m 3H | 77 77 dd 1H J 12 74 | 75 75 dd 1H J 13 75 | 61 60 s 1H | 24 24 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2ncc(SCCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)nc2c1 | ir: 2 5 8 4 7 18 18 10 6 2 3 2 1 2 5 5 7 47 14 10 3 2 5 1 0 2 6 4 21 5 15 11 33 11 26 6 4 4 17 4 4 5 10 82 20 7 21 16 11 18 3 5 9 8 10 6 90 32 3 3 5 3 6 50 6 43 6 55 28 13 9 11 9 5 12 5 3 10 2 2 3 49 9 6 36 8 10 3 5 4 3 37 18 13 100 18 3 3 3 8 19 12 9 10 30 20 6 3 0 5 7 12 15 32 10 13 4 3 15 13 7 5 6 16 10 24 6 5 8 3 8 4 7 12 12 15 18 3 1 2 2 2 2 1 2 2 1 3 33 9 23 42 6 6 42 61 14 6 3 1 2 4 65 3 2 7 1 1 1 1 1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 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 1 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 2 2 1 1 3 12 9 1 3 4 3 0 3 11 26 26 21 17 58 13 2 4 3 3 1 2 1 3 1 0 1 1 0 0 3 3 35 57 13 16 8 22 38 26 3 2 1 3 2 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; 1HNMR: 96 96 s 1H | 84 84 s 1H | 80 80 d 1H J 87 | 76 75 dt 1H J 8 19 | 74 74 d 1H J 22 | 73 72 d 1H J 80 | 72 72 dd 1H J 22 88 | 71 70 ddt 1H J 9 20 80 | 39 38 dt 2H J 9 55 | 38 38 s 3H | 38 38 s 2H | 34 33 t 2H J 70 | 30 28 m 4H | 28 27 m 4H | 20 19 dddd 2H J 40 57 84 125 | 17 16 dddd 2H J 40 57 84 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C(=O)C(=Cc1ccc(F)cc1)n1cncn1 | ir: 2 1 0 1 4 3 2 4 2 2 2 2 2 9 2 9 3 2 2 19 10 14 3 3 10 7 2 4 2 2 4 2 7 1 1 7 31 67 9 5 2 11 14 5 6 32 5 2 1 6 44 4 2 1 14 53 22 4 2 4 5 19 37 53 2 2 4 5 18 23 24 9 3 2 1 1 1 2 2 20 3 1 1 2 1 1 16 12 4 2 1 1 3 6 7 5 3 6 10 4 9 8 34 4 4 24 6 5 51 11 4 10 40 1 1 1 1 3 4 3 6 15 0 17 24 24 24 6 2 14 21 8 2 2 3 1 1 2 2 0 2 8 36 21 2 46 20 5 10 11 2 17 9 2 3 13 12 5 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 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 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 2 5 2 0 1 2 1 0 2 4 5 3 4 28 46 75 57 100 63 16 14 2 2 5 6 2 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 86 86 d 1H J 18 | 82 82 d 1H J 16 | 76 75 m 3H | 72 71 m 2H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(CCI)N=[N+]=[N-] | ir: 25 14 12 29 37 22 12 20 6 7 6 18 6 13 9 10 15 10 9 7 8 5 4 6 5 5 8 11 8 6 8 5 6 18 11 28 13 4 3 5 4 0 2 5 4 1 2 4 2 1 2 4 4 0 4 5 10 9 5 8 25 17 14 15 5 7 4 5 7 13 9 9 9 23 20 39 13 3 17 64 14 12 8 6 3 2 3 5 6 3 3 5 7 8 34 54 100 26 19 20 6 5 6 7 7 14 9 5 5 6 10 15 7 8 11 8 6 8 17 26 6 17 16 11 11 65 10 8 12 9 6 7 7 5 4 4 5 4 4 3 2 4 13 44 54 11 10 4 2 3 3 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 2 2 1 1 2 3 2 3 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 4 2 2 2 3 4 7 7 6 4 7 24 21 4 3 7 23 18 11 43 68 4 4 4 3 2 3 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 42 41 t 1H J 78 | 38 37 s 2H | 34 33 dt 1H J 52 105 | 33 32 dt 1H J 51 105 | 26 25 ddt 1H J 51 79 113 | 23 23 ddt 1H J 51 77 114 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1n[nH]c2c1CC1CC21 | ir: 10 9 8 7 6 7 8 7 6 7 12 14 7 8 9 9 7 9 10 8 35 54 51 25 14 8 7 8 8 7 7 12 7 7 8 10 39 9 10 7 7 11 24 100 100 18 8 19 23 11 9 11 8 7 7 7 10 9 7 7 7 7 7 6 7 7 7 6 8 9 7 7 8 7 7 7 7 8 7 9 10 12 7 6 7 7 8 8 7 7 7 8 7 7 7 10 7 7 8 7 0 25 8 8 16 21 7 7 7 34 7 8 8 7 8 13 20 14 8 7 7 7 7 15 11 7 6 8 25 10 7 8 8 6 6 7 8 14 15 7 7 7 7 11 13 10 8 7 7 7 7 7 10 10 14 12 9 10 24 31 9 7 7 7 7 7 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 7 7 7 7 7 7 7 6 7 11 11 7 13 9 16 17 8 7 8 8 8 7 7 7 7 8 8 8 7 7 7 7 32 49 7 8 8 7 6 7 13 18 26 27 12 39 39 13 9 7 7 7 7 7 7 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 7 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 6 6 7 7 6 7 7 7 6 7 7 7 6 7 7; 1HNMR: 97 97 s 1H | 69 69 s 2H | 32 31 dd 1H J 56 162 | 31 30 dt 1H J 41 83 | 30 29 dd 1H J 56 162 | 19 18 dp 1H J 53 82 | 15 14 ddd 1H J 40 51 66 | 10 9 ddd 1H J 40 51 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCC(CCI)CCCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 | ir: 7 14 9 15 9 5 6 10 3 20 14 43 8 62 16 26 8 4 11 10 71 12 6 3 2 3 4 9 4 7 11 7 57 8 7 2 3 12 5 5 4 8 7 5 4 5 4 1 6 7 4 0 6 16 61 34 6 9 4 3 4 19 14 7 16 12 28 2 5 11 5 2 6 37 5 4 5 5 3 14 4 3 6 74 6 7 5 10 33 10 5 6 17 5 6 24 17 12 12 15 14 7 5 3 10 10 19 11 6 7 7 11 10 12 8 13 9 15 36 28 16 14 29 46 15 49 27 41 15 12 10 16 7 4 4 5 8 3 2 5 8 5 6 18 91 18 30 12 18 13 100 18 12 3 3 4 4 1 2 5 3 1 2 3 3 1 2 4 2 1 3 4 2 1 3 4 2 1 2 4 2 1 3 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 6 5 5 6 8 10 4 7 5 5 5 5 9 14 34 100 48 15 69 12 10 9 7 4 4 3 1 3 5 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 78 77 m 2H | 75 75 m 2H | 42 41 q 2H J 66 | 34 33 t 2H J 65 | 32 31 dt 1H J 52 104 | 30 30 dt 1H J 52 103 | 24 23 dt 1H J 90 156 | 23 22 dt 1H J 90 156 | 19 18 ddt 1H J 53 70 122 | 18 17 dtd 1H J 69 89 134 | 17 16 m 1H | 16 16 m 1H | 16 15 m 2H | 16 14 m 1H | 15 14 s 9H | 14 13 m 2H | 13 11 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)[C@@H]1CSCN1C(=O)CCc1ccccc1 | ir: 2 1 2 1 1 2 5 3 1 5 6 4 9 17 8 22 3 9 39 72 53 58 13 26 8 5 3 8 4 5 6 9 2 7 1 2 4 3 3 4 79 3 4 11 9 5 4 4 5 1 2 2 2 10 10 2 1 1 1 9 5 3 1 2 1 1 2 2 3 4 4 3 2 6 3 8 11 21 37 100 12 9 3 9 15 9 3 2 3 13 6 15 7 6 9 2 2 8 5 4 15 8 11 26 15 4 2 2 1 2 2 2 2 9 3 2 3 4 2 2 5 3 7 9 9 13 22 7 4 3 1 2 0 4 5 28 16 25 6 5 7 6 8 57 23 8 9 39 6 2 1 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 3 3 2 3 4 7 4 14 17 12 7 36 16 9 2 2 1 1 3 4 87 42 11 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3H | 72 71 ddd 2H J 11 21 82 | 47 46 m 2H | 46 45 dd 1H J 17 127 | 32 31 dd 1H J 33 124 | 30 29 dd 1H J 50 125 | 29 28 m 2H | 27 25 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CBr)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 | ir: 3 4 5 2 5 7 4 3 3 8 10 9 12 19 7 5 7 6 8 3 5 6 4 2 5 41 14 9 36 5 8 12 7 11 12 24 7 4 2 4 14 6 8 18 5 5 3 7 5 15 7 2 4 8 8 41 84 16 33 20 6 7 16 11 5 13 5 2 7 30 12 39 10 2 3 2 2 1 2 2 2 5 5 12 42 33 8 5 6 7 4 6 20 9 14 81 40 19 28 45 100 55 35 4 7 4 4 5 4 11 10 7 2 15 16 5 11 28 12 11 10 13 7 10 9 6 14 6 8 5 7 19 19 7 1 6 12 69 4 2 2 1 1 2 2 4 20 35 37 32 9 10 76 6 6 6 49 7 3 3 4 11 3 2 2 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 4 4 1 3 3 5 8 6 4 4 4 4 4 13 23 44 19 84 68 42 37 12 5 8 9 5 3 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 72 72 dt 2H J 9 84 | 72 71 m 4H | 47 47 t 2H J 9 | 45 45 t 2H J 9 | 44 44 d 2H J 10 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(COc2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C1 | ir: 3 5 3 7 19 6 9 6 11 4 19 10 4 7 5 4 6 9 7 6 3 5 8 7 4 3 3 2 2 2 3 3 5 2 2 2 4 7 15 5 2 3 2 2 3 2 2 1 2 2 2 2 2 3 7 9 3 2 2 1 2 3 6 10 2 4 5 3 4 3 8 5 7 4 2 8 3 7 2 2 2 2 1 1 2 5 4 2 2 2 2 2 2 3 2 2 8 6 5 2 5 3 3 3 5 3 3 2 3 5 2 2 1 4 4 4 5 3 6 7 5 3 12 8 5 5 2 3 4 14 13 23 34 5 5 4 3 2 5 9 3 2 2 6 3 4 6 7 4 14 54 37 5 6 24 4 4 3 4 2 24 5 2 4 2 1 2 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 2 4 2 3 4 2 5 3 15 5 8 12 22 7 2 3 2 2 2 1 2 1 1 2 1 1 2 3 0 47 20 3 3 2 1 1 2 2 2 3 9 5 100 35 6 3 1 2 2 2 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 d 1H J 20 | 85 84 dd 1H J 20 42 | 80 80 dd 1H J 50 83 | 79 78 m 2H | 76 75 m 2H | 75 74 dd 1H J 21 121 | 53 53 s 2H | 43 42 dd 1H J 57 128 | 41 40 dd 1H J 57 126 | 38 37 m 1H | 36 34 m 3H | 27 26 m 1H | 22 21 ddt 1H J 53 72 122 | 19 18 ddt 1H J 51 71 125 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2ncc(-c3ccccc3C(F)(F)F)nc2[nH]1 | ir: 18 20 19 18 18 18 18 18 17 18 18 30 32 19 18 17 18 19 18 34 38 20 19 23 18 47 33 19 18 18 20 19 45 20 19 18 18 22 21 19 19 18 26 31 20 18 18 17 18 18 18 18 17 18 17 18 18 18 20 17 18 20 20 17 19 22 19 18 17 18 18 19 18 18 18 19 18 18 17 17 17 18 19 18 17 18 17 17 17 17 21 100 23 19 18 18 19 20 31 27 23 25 19 18 22 30 17 17 19 18 17 24 31 24 17 18 18 22 20 21 20 23 17 18 18 18 17 18 29 29 21 18 21 25 25 19 20 63 24 18 22 47 20 23 19 17 17 22 43 20 17 19 18 31 18 19 29 0 46 14 17 20 18 16 17 18 17 16 17 18 17 17 17 18 17 17 17 18 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 19 18 18 17 17 17 17 17 17 17 18 18 19 20 22 24 21 72 25 21 18 18 18 17 17 18 17 17 18 18 18 17 17 18 18 17 17 17 18 19 21 26 43 53 22 26 22 27 23 23 19 18 17 18 17 17 17 17 17 17 17 17 17 17 17 17 18 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17; 1HNMR: 92 92 s 1H | 79 79 m 1H | 77 76 m 3H | 76 75 ddd 1H J 28 53 78 | 41 40 s 3H | 16 15 s 9H | 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(c2nnc(CCl)o2)CC1 | ir: 6 11 8 15 11 17 11 5 22 12 41 21 24 9 3 6 7 2 7 3 1 1 11 4 1 4 4 6 4 1 1 0 0 1 1 1 1 2 1 1 2 4 2 2 2 2 1 0 1 1 1 0 2 2 8 3 3 3 3 5 3 4 2 1 2 1 2 4 2 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 4 2 0 1 1 1 1 2 1 1 1 3 2 2 4 3 5 2 6 6 18 9 14 17 6 0 5 9 17 8 10 29 30 20 20 30 10 20 16 34 6 11 14 20 13 11 6 11 7 8 10 14 15 5 4 5 9 6 16 3 1 3 2 2 3 24 100 5 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 1 1 1 1 1 1 1 3 3 3 8 9 5 5 4 4 3 4 4 4 15 19 44 7 3 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 50 50 s 2H | 38 37 ddd 2H J 81 108 123 | 36 35 ddd 2H J 81 108 121 | 32 31 p 1H J 60 | 25 24 dddd 2H J 59 81 108 150 | 22 21 dddd 2H J 59 81 108 150 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(C[C@@H](Nc2nc3ccc(Cl)cc3cc2C(=O)O)C(=O)O)c2ccccc21 | ir: 1 3 5 2 1 1 3 2 1 7 8 6 12 18 18 5 16 17 22 34 32 24 38 36 43 72 39 29 15 4 7 10 12 20 23 18 30 15 5 13 10 17 48 22 4 3 8 22 3 6 2 3 3 4 8 28 50 8 4 6 5 2 3 4 2 4 2 2 3 7 3 7 8 6 7 13 17 41 63 18 15 25 15 5 8 13 10 2 3 4 2 6 11 6 2 4 6 3 2 3 2 5 8 2 5 3 8 7 5 6 3 3 2 8 11 5 1 3 7 5 9 14 7 8 14 12 3 3 6 2 3 4 2 2 1 2 4 4 35 59 1 3 4 15 5 12 6 6 3 16 14 13 9 2 3 3 23 38 17 3 1 0 0 0 0 0 1 3 1 1 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 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 0 1 1 1 1 2 2 4 0 3 2 3 2 10 66 43 17 11 3 3 4 2 3 24 100 27 8 2 1 1 1 0 1 1 1 4 6 9 22 56 24 14 6 6 3 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; 1HNMR: 88 87 d 1H J 23 | 80 79 t 1H J 22 | 79 79 d 1H J 82 | 77 76 m 2H | 73 73 m 1H | 72 72 ddd 1H J 13 71 83 | 72 71 td 1H J 9 70 | 69 69 s 1H | 46 45 dt 1H J 64 86 | 38 37 s 3H | 33 33 ddd 1H J 9 64 145 | 31 30 ddd 1H J 7 64 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1[nH]c(C=C2C(=O)Nc3ccc(Br)cc32)c(C)c1C(=O)NCc1ccncc1 | ir: 2 2 3 2 2 3 2 2 2 4 5 7 100 7 9 1 2 3 5 3 5 8 6 9 31 9 8 3 2 2 3 4 3 3 2 1 6 4 2 0 3 4 2 1 2 8 49 20 9 1 3 5 2 3 15 2 3 2 1 2 1 3 8 19 2 1 2 2 5 4 3 5 10 2 3 2 1 1 1 1 1 2 2 1 2 3 1 1 3 20 2 2 1 1 1 2 2 5 5 2 1 1 1 2 1 4 1 3 10 15 3 10 2 2 1 2 3 6 5 5 13 3 5 5 3 13 1 1 2 1 1 1 1 1 5 4 16 3 2 2 6 10 23 2 2 2 3 9 6 1 5 3 5 46 8 13 2 16 16 7 8 14 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 5 6 5 9 23 15 4 3 2 2 2 2 1 1 2 1 2 2 1 1 1 2 3 3 1 2 3 2 13 30 31 27 12 8 10 4 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 m 2H | 81 80 d 1H J 26 | 76 76 t 1H J 56 | 75 75 s 1H | 75 75 dd 1H J 26 73 | 72 72 dt 2H J 8 44 | 72 71 d 1H J 73 | 44 44 dt 3H J 9 57 | 24 24 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC[C@@H]1CO1 | ir: 0 0 1 1 1 2 1 0 0 0 0 0 0 0 0 0 3 2 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 9 100 5 1 0 1 1 0 2 1 3 1 1 2 1 0 0 0 1 0 1 3 1 0 1 0 1 3 2 0 1 0 7 0 0 1 3 1 1 2 5 33 12 1 1 1 0 1 8 2 1 0 0 0 0 0 1 4 1 2 3 0 0 1 3 1 0 0 0 0 1 1 0 0 0 0 0 1 2 3 2 1 1 3 2 5 0 1 1 1 0 2 0 1 2 2 0 1 0 0 0 0 0 0 0 0 1 1 0 1 1 2 23 3 1 0 1 0 0 0 0 0 2 3 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 1 1 0 1 1 2 3 3 10 7 11 8 2 4 4 3 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 37 36 dd 1H J 40 114 | 36 35 m 2H | 35 34 dd 1H J 40 114 | 32 32 qd 1H J 29 41 | 30 29 dd 1H J 38 76 | 26 26 dd 1H J 28 76 | 4 4 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O | ir: 1 1 1 1 2 2 2 3 7 2 1 6 7 7 6 6 7 5 11 31 16 65 36 22 13 10 5 3 2 2 1 1 1 1 1 1 2 1 2 2 1 3 2 1 1 3 2 1 1 1 1 0 1 2 2 1 1 1 0 1 2 3 1 1 1 2 2 1 1 2 2 2 3 3 5 19 26 31 87 54 83 41 17 4 1 9 7 3 1 1 2 1 3 2 1 2 3 4 2 2 2 2 2 1 1 2 3 7 3 8 5 2 6 8 2 3 4 9 10 42 100 39 17 16 4 5 4 3 5 3 1 3 2 1 1 2 2 1 1 4 2 12 7 19 17 11 4 4 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 1 0 1 1 1 2 3 7 3 2 3 2 1 3 4 5 11 28 21 12 4 4 1 1 1 1 1 1 1 4 7 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; 1HNMR: 100 99 s 1H | 64 63 m 2H | 63 62 m 2H | 61 61 dddt 1H J 11 24 86 147 | 61 60 m 1H | 58 56 m 2H | 23 23 t 2H J 90 | 22 21 ddddd 4H J 12 35 55 80 104 | 17 16 tt 2H J 76 89 | 14 13 m 2H | 13 12 m 6H | 10 10 td 3H J 10 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C=C(/CI)OC | ir: 6 8 26 12 1 6 40 14 16 18 18 59 10 17 3 4 4 2 3 3 4 11 19 7 5 2 1 3 4 3 8 29 4 2 2 2 2 1 2 2 2 1 1 2 2 1 3 5 4 3 2 3 1 1 2 4 2 2 3 3 1 1 3 13 23 53 10 4 3 0 2 4 6 8 21 77 74 14 1 0 3 5 2 1 4 4 1 3 3 3 13 18 6 3 3 2 1 2 2 2 4 3 22 21 8 15 10 36 4 4 3 2 2 6 11 5 5 5 4 5 2 2 2 2 4 3 12 19 14 16 19 5 4 2 1 2 2 1 2 2 2 1 2 2 3 10 47 11 3 1 1 2 2 1 1 3 4 100 50 3 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 3 2 2 4 9 8 4 4 2 2 3 4 36 52 72 68 4 3 3 2 2 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 54 53 t 1H J 13 | 42 41 q 2H J 60 | 40 39 d 2H J 13 | 37 37 s 2H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(OCc2c(C)nnn2-c2ccccc2F)nc1 | ir: 14 18 25 26 4 6 10 4 3 3 5 2 3 5 4 1 1 4 2 1 0 0 1 1 2 1 4 2 6 2 0 3 3 1 16 88 42 9 20 5 5 9 55 45 21 11 4 9 3 3 3 0 4 9 31 3 2 3 7 3 1 2 1 1 2 2 3 4 15 13 65 2 4 4 5 16 2 1 2 3 4 2 20 5 0 0 0 1 2 4 10 3 2 3 1 1 2 1 0 1 1 1 0 0 1 5 2 1 2 7 10 6 1 5 5 100 10 13 7 2 10 5 3 6 3 2 1 3 9 1 1 3 6 5 3 4 18 79 20 6 1 2 17 66 33 4 5 7 16 17 29 65 7 9 36 12 2 2 1 2 4 79 12 1 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 2 1 1 1 1 1 2 2 2 1 1 1 4 2 2 12 20 31 87 31 20 3 1 2 1 1 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 d 1H J 19 | 81 81 dd 1H J 18 82 | 77 76 ddd 1H J 20 36 78 | 74 73 m 2H | 72 72 ddd 1H J 17 65 102 | 70 70 d 1H J 83 | 51 51 s 2H | 39 39 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1C[C@H](c2ccncc2N)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1n1ccccc1=O | ir: 4 3 3 2 0 2 1 2 1 3 4 2 3 2 1 2 1 1 2 4 8 2 2 1 1 3 4 7 7 8 7 1 7 7 2 1 1 1 2 1 1 2 1 4 6 14 8 2 2 1 1 1 1 1 1 0 1 1 2 2 2 2 1 0 1 1 1 1 1 1 1 1 4 3 4 2 2 1 2 9 2 2 1 4 1 1 1 1 2 4 1 1 0 1 0 0 1 1 2 1 1 1 1 2 1 3 2 1 2 3 3 3 5 2 1 1 4 4 2 8 2 2 2 1 1 1 0 1 1 2 1 2 1 1 1 1 1 1 1 3 2 6 10 2 27 65 4 15 7 24 9 3 24 24 3 4 12 18 12 2 4 2 7 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 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 1 0 0 1 1 1 1 1 1 1 1 1 2 1 2 3 8 4 2 2 6 8 9 3 1 4 2 2 1 1 2 1 1 1 1 0 2 1 5 17 2 3 3 5 7 38 6 2 4 4 9 100 4 5 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 14 50 | 81 80 d 1H J 13 | 77 76 dt 1H J 16 82 | 73 72 ddd 1H J 14 79 93 | 71 70 dd 1H J 7 51 | 67 67 td 1H J 8 80 | 65 65 dd 1H J 7 95 | 60 59 d 1H J 81 | 45 45 s 2H | 43 42 td 1H J 18 51 | 40 39 ddddd 1H J 25 40 51 66 115 | 30 29 m 1H | 22 21 m 3H | 20 19 m 2H | 17 17 ddd 1H J 75 87 132 | 14 14 s 7H | 9 9 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1Oc1ccccc1Cl | ir: 3 3 3 2 4 4 6 3 3 4 5 7 4 8 6 8 13 15 11 40 25 29 20 5 4 9 6 3 3 3 3 2 3 2 8 2 2 10 3 13 11 25 10 39 5 3 2 3 3 5 3 5 32 66 11 0 9 3 3 3 2 2 2 2 2 3 2 3 8 3 2 3 9 3 6 11 27 95 5 5 24 5 4 4 4 3 6 5 5 5 5 3 3 3 2 2 3 5 7 19 17 3 3 2 2 2 2 2 2 2 3 10 39 5 1 14 3 3 3 2 8 4 3 4 10 6 3 3 3 7 2 3 4 2 3 26 2 5 1 5 32 11 3 2 2 3 4 6 6 6 100 10 8 25 4 3 2 3 9 7 3 2 2 2 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 6 9 90 14 10 6 4 3 4 2 2 3 7 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 80 80 s 1H | 80 80 d 1H J 13 | 80 79 m 1H | 77 76 m 3H | 74 73 dd 1H J 14 79 | 73 73 td 1H J 14 76 | 71 70 dd 1H J 13 79 | 70 70 td 1H J 11 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(O)C(CC)CO | ir: 3 2 2 2 3 2 2 4 5 5 6 15 7 8 11 14 37 17 2 4 4 2 2 4 3 1 2 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 4 4 1 1 3 2 0 2 3 2 0 1 2 2 3 2 3 3 1 2 3 2 1 2 2 1 1 3 3 2 2 5 7 3 4 4 12 10 2 2 3 3 2 5 9 15 15 43 100 87 22 9 5 10 6 8 5 2 2 3 2 2 4 3 4 6 3 4 4 4 4 5 4 6 10 7 9 3 5 8 3 2 3 3 2 1 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 3 2 1 1 2 1 0 2 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 2 2 4 6 2 2 4 5 3 1 3 14 12 2 3 4 2 1 5 9 52 86 5 8 10 2 3 1 1 1 1 1 1 1 1 2 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 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: 38 37 m 2H | 36 35 ddd 1H J 52 59 113 | 30 30 t 1H J 52 | 28 27 d 1H J 44 | 17 12 m 7H | 10 9 td 6H J 14 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cccc(-c2ccc(C=O)cc2F)c1 | ir: 2 0 1 1 2 2 2 1 1 3 1 1 4 5 17 12 4 2 5 5 3 10 2 1 2 1 1 1 2 0 0 1 3 1 2 16 38 92 43 16 3 2 5 1 0 1 2 1 4 5 1 2 10 22 10 1 1 0 1 1 2 3 2 0 1 0 1 1 4 8 3 1 3 5 3 2 2 1 1 2 2 2 1 1 2 4 2 2 1 4 4 1 1 1 1 0 1 2 2 1 1 1 3 3 9 4 1 1 0 0 1 0 1 0 1 5 3 1 2 4 2 3 5 3 1 7 3 8 1 1 1 1 0 0 1 1 0 1 30 22 6 2 1 2 4 15 19 2 1 1 1 12 7 6 3 2 5 19 50 8 2 1 1 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 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 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 2 3 14 45 16 8 1 1 1 1 1 0 0 0 1 1 2 1 1 1 8 29 0 0 0 2 1 1 1 1 1 1 2 12 100 4 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 99 s 1H | 82 82 q 1H J 21 | 79 78 ddd 2H J 14 22 79 | 78 77 m 2H | 77 76 t 1H J 78 | 76 75 dtd 1H J 13 21 79 | 74 74 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O)COC(C)(C)C | ir: 3 4 6 3 3 3 4 2 3 6 7 10 12 8 5 10 7 3 5 6 3 12 11 8 2 3 4 3 3 3 4 3 2 2 5 6 3 6 2 1 2 3 2 2 2 1 2 3 5 8 3 3 2 6 53 100 6 9 8 0 3 5 5 2 5 27 4 5 17 3 4 2 2 4 1 1 2 3 2 1 12 4 2 33 23 8 3 4 11 7 10 11 3 2 2 3 4 6 5 13 2 6 8 10 10 7 13 3 3 6 3 4 2 3 2 2 2 3 7 7 8 6 5 13 24 5 5 11 3 5 5 5 3 3 2 2 5 4 2 2 13 10 2 2 2 2 3 10 7 15 3 3 5 3 4 4 2 2 5 2 2 1 3 4 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 3 3 4 2 2 2 2 2 2 3 3 5 7 22 25 20 18 84 19 16 4 4 3 2 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 s 1H | 81 80 m 2H | 79 78 m 2H | 76 75 ddd 1H J 21 36 90 | 75 74 ddd 1H J 47 90 102 | 73 73 ddd 1H J 21 32 122 | 42 42 dd 1H J 59 110 | 40 39 dd 1H J 58 111 | 36 36 dd 1H J 60 113 | 34 33 dd 1H J 59 113 | 33 32 s 3H | 22 21 ddtd 1H J 18 60 78 137 | 12 12 s 8H | 10 10 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C(=O)O)cc(Cl)c2c1CCCN2 | ir: 2 3 5 5 11 21 20 17 6 10 7 5 3 8 12 8 7 8 21 10 23 70 25 29 23 5 8 5 8 4 2 3 5 1 1 5 4 1 1 6 6 3 4 10 3 0 2 3 2 1 2 4 2 1 2 3 3 1 2 3 8 0 3 3 2 2 6 22 9 1 2 2 2 7 10 3 22 65 12 14 16 7 4 6 2 2 5 4 2 1 5 11 5 2 4 3 1 1 4 3 6 9 3 2 2 3 5 2 0 4 4 3 0 7 12 10 6 7 7 6 4 23 33 9 2 5 26 28 11 5 3 3 9 14 3 2 1 5 23 6 13 5 4 4 12 14 7 14 6 4 4 1 2 3 11 38 12 4 2 0 11 4 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 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 3 2 1 1 3 2 1 1 2 2 1 2 3 3 2 2 3 2 1 2 8 12 4 3 6 4 3 2 2 2 3 2 0 40 100 8 6 3 1 3 4 3 2 3 4 8 15 13 22 29 16 13 5 3 2 3 3 2 2 3 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0; 1HNMR: 78 78 s 1H | 57 57 t 1H J 41 | 39 39 s 3H | 34 34 m 2H | 31 30 dd 2H J 64 71 | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(N2CCN(Cc3cccnc3)CC2)cc1 | ir: 2 2 3 9 2 2 1 2 2 1 2 2 2 4 3 1 2 3 1 1 1 1 2 2 1 2 3 5 7 17 7 5 7 10 28 1 2 5 3 2 8 40 15 7 7 4 4 3 1 1 1 2 3 3 2 1 9 8 5 35 10 0 4 27 21 6 7 5 9 12 6 9 3 1 2 3 4 4 15 12 25 5 2 10 54 9 4 2 5 1 2 2 3 1 4 3 4 5 10 7 21 14 3 3 1 2 2 2 1 2 3 6 31 3 2 2 2 2 3 1 13 30 6 3 3 4 4 2 4 2 2 2 2 2 4 31 9 3 3 16 2 3 5 10 70 52 13 4 4 2 3 7 17 43 4 2 2 3 18 12 1 37 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 2 1 2 2 2 2 3 5 7 23 32 100 20 16 10 5 2 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 dt 1H J 10 19 | 85 85 ddd 1H J 13 20 42 | 77 77 dddd 1H J 8 19 29 79 | 73 72 m 3H | 69 69 m 2H | 69 68 tt 1H J 13 77 | 38 37 t 2H J 9 | 31 31 m 4H | 29 29 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(C(=O)OC)cc1Cl | ir: 13 11 15 30 15 18 11 14 5 4 3 4 7 4 2 4 5 4 14 20 15 7 4 5 5 6 9 5 4 2 3 5 6 17 15 16 7 3 4 6 7 4 3 5 3 1 2 5 3 3 4 12 27 9 27 10 8 4 8 7 4 29 7 7 3 3 7 12 17 3 4 7 6 5 15 25 16 21 7 6 3 3 4 7 3 7 19 9 3 3 5 6 9 9 8 8 3 3 6 6 8 4 4 4 2 3 5 3 2 4 7 8 9 24 16 29 32 42 31 10 6 5 8 4 0 42 8 12 10 4 4 3 3 3 4 3 3 4 8 4 24 35 6 71 72 23 11 7 6 11 22 20 30 15 18 3 4 5 4 2 3 4 16 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 2 3 4 2 1 4 4 2 2 4 4 3 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 5 3 1 3 4 3 1 3 4 2 1 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 4 4 5 5 3 2 3 5 4 3 4 7 6 3 7 22 28 21 61 100 54 52 11 4 4 4 3 4 3 2 4 4 3 2 3 4 3 2 3 4 2 2 4 4 2 2 4 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 80 80 d 1H J 22 | 79 78 dd 1H J 22 86 | 71 70 d 1H J 85 | 41 40 q 2H J 62 | 39 39 s 2H | 15 14 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C=Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1 | ir: 17 15 11 13 12 12 13 14 11 16 20 14 14 12 10 12 11 11 11 11 9 11 11 10 11 10 10 10 10 10 11 10 11 16 16 53 36 46 35 73 19 22 20 12 11 13 14 11 10 11 11 10 12 10 11 10 11 11 11 12 13 13 11 11 12 18 81 26 28 12 12 19 39 12 10 9 10 11 9 9 10 10 9 10 11 11 10 10 11 24 13 14 13 11 9 10 10 10 9 10 11 18 16 20 11 23 16 11 10 10 10 10 10 10 9 10 10 10 9 10 13 28 14 10 10 10 11 21 11 11 12 11 11 9 9 10 10 9 9 11 11 10 10 56 33 86 12 11 11 7 8 14 12 3 6 29 17 100 16 0 7 16 11 5 9 13 10 6 9 12 10 7 9 12 9 7 10 11 9 8 10 11 9 8 10 11 9 9 19 17 12 10 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 11 10 11 16 12 9 10 10 10 9 10 11 23 8 11 49 11 11 11 9 10 10 9 9 9 9 9 9 9 10 10 10 11 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 9 9 9 9 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9 9 10 9 9; 1HNMR: 61 61 s 1H | 47 46 d 2H J 130 | 46 46 d 2H J 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1(O)CC2=C(C(=O)c3cc4ccccc4cc3C2=O)C2(C1)OCCO2 | ir: 22 8 9 4 6 6 5 4 2 6 3 16 3 25 7 3 2 3 3 2 7 5 5 4 3 3 1 4 1 3 4 2 2 1 1 2 2 2 3 11 14 5 25 25 5 4 3 1 2 2 2 2 1 1 1 1 1 9 7 8 1 1 4 3 7 3 2 6 26 5 6 2 2 2 4 6 14 11 3 1 2 2 11 5 7 19 3 2 12 13 15 33 7 8 27 30 21 34 16 7 13 6 3 6 4 27 0 3 2 3 2 2 2 3 16 6 2 6 11 10 9 11 21 61 3 4 1 5 19 11 2 4 2 1 1 3 9 3 3 5 13 15 7 10 14 52 100 2 1 2 1 0 1 3 4 2 1 0 4 3 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 8 4 2 1 1 2 3 7 16 14 8 66 29 9 5 3 3 3 4 98 1 1 2 2 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 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 1 0; 1HNMR: 87 87 d 1H J 22 | 87 86 d 1H J 21 | 80 79 dddd 2H J 33 39 52 58 | 77 76 dd 2H J 33 60 | 46 46 s 1H | 40 39 m 2H | 39 38 m 2H | 38 37 s 3H | 34 33 d 1H J 165 | 31 30 d 1H J 167 | 28 28 d 1H J 150 | 26 25 d 1H J 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(=O)Nc1cc(Oc2ccc(N)c3[nH]ncc23)ccn1 | ir: 14 6 11 11 11 7 6 3 4 7 5 3 2 4 5 3 7 16 6 4 5 4 2 3 2 3 3 4 3 11 19 8 9 8 6 8 6 8 9 8 10 6 6 6 4 3 2 6 7 7 4 1 2 3 8 8 5 5 4 2 2 3 2 4 2 5 4 11 9 4 3 3 2 4 7 4 1 2 2 2 2 2 5 2 4 3 4 4 3 3 0 2 9 2 1 1 1 2 1 1 3 2 2 2 1 13 3 1 3 3 5 8 20 7 3 2 2 1 1 1 1 1 1 1 2 1 1 1 2 3 1 2 2 8 15 6 2 2 1 1 1 1 1 5 6 11 8 19 11 13 20 12 6 9 100 83 13 5 4 5 6 33 34 14 4 2 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 2 2 2 2 3 3 21 28 26 6 3 2 3 2 1 1 1 1 1 1 2 2 2 2 4 64 51 4 3 4 13 30 24 14 50 12 13 47 36 4 5 3 3 3 2 2 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 88 88 s 1H | 85 85 s 1H | 82 82 d 1H J 50 | 70 70 d 1H J 22 | 69 68 dd 1H J 22 51 | 68 67 d 1H J 84 | 66 65 d 1H J 82 | 55 55 s 2H | 42 41 s 2H | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1Br)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCC3 | ir: 3 3 4 3 4 8 8 6 4 3 3 5 5 4 5 5 3 8 8 13 10 6 8 7 10 9 3 4 5 3 3 4 4 2 4 3 3 14 5 8 4 10 4 4 39 5 4 3 3 2 4 17 13 8 4 4 4 5 13 6 5 5 4 16 3 5 5 12 14 4 11 2 14 5 3 3 2 3 4 3 2 2 9 11 12 2 3 2 2 3 17 11 19 10 4 5 1 2 3 7 8 7 6 7 3 5 6 6 3 4 4 3 8 5 6 6 4 11 5 17 9 10 8 7 7 5 4 5 5 6 7 12 33 16 6 10 5 7 6 7 5 3 2 6 3 3 34 100 0 3 2 1 3 21 23 3 3 67 3 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 3 5 2 3 4 4 5 4 4 5 3 4 7 25 64 17 18 45 9 7 3 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 75 75 s 1H | 74 73 dd 1H J 18 49 | 72 72 dd 1H J 49 60 | 72 71 dd 1H J 17 61 | 69 69 t 1H J 9 | 45 44 m 2H | 39 38 s 3H | 36 35 t 2H J 64 | 33 33 t 2H J 77 | 31 31 td 2H J 7 47 | 21 20 tt 2H J 64 77 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1cc(C(C)=O)ccc1-c1cc(F)ccc1OC | ir: 1 1 1 2 1 4 3 2 2 1 2 2 2 1 1 1 1 1 1 2 4 5 14 2 4 2 8 3 3 8 4 8 3 2 2 5 4 2 1 1 1 3 1 0 1 2 1 0 1 2 3 6 53 80 22 51 2 3 2 4 3 2 6 8 3 3 4 12 30 6 13 7 14 10 4 4 1 1 3 2 0 0 2 2 1 2 8 3 3 3 5 7 17 5 7 2 1 1 1 1 1 6 1 1 0 1 2 2 1 4 3 2 2 2 3 3 2 6 4 5 2 4 7 5 4 12 19 6 2 6 6 5 2 2 2 3 19 14 11 6 10 62 19 5 5 3 2 3 11 29 19 6 2 5 3 2 1 1 1 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 1 4 1 1 1 1 1 1 1 2 3 6 8 7 11 25 14 37 22 100 12 6 6 5 5 6 4 1 1 1 1 0 1 0 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0; 1HNMR: 80 79 dt 1H J 9 19 | 78 78 dd 1H J 20 84 | 76 76 d 1H J 85 | 72 71 dd 1H J 26 121 | 70 70 ddd 1H J 26 82 101 | 70 69 dd 1H J 47 83 | 59 58 ddt 1H J 76 103 168 | 52 51 m 1H | 50 49 m 1H | 39 39 s 3H | 35 35 dtd 2H J 9 16 75 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC1(C(=O)O)CCC1 | ir: 1 1 1 1 2 1 1 1 1 3 5 7 5 2 1 2 2 1 0 1 3 4 6 7 11 23 49 23 4 8 4 1 1 2 2 0 0 1 1 0 0 1 1 0 1 2 1 1 2 2 1 1 1 1 1 2 3 2 5 7 6 6 2 3 1 2 3 11 10 9 8 14 10 4 19 9 25 22 11 8 3 3 4 5 2 1 1 1 1 1 1 1 1 1 2 2 3 2 1 7 7 5 2 5 3 1 1 2 1 1 1 3 5 2 2 1 1 1 2 2 2 3 2 5 5 11 13 6 3 4 2 3 8 10 38 36 10 6 3 4 2 2 2 7 13 15 3 1 2 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 3 3 1 1 1 1 1 2 9 3 0 1 1 1 1 2 2 3 0 13 100 32 8 11 10 13 7 6 7 10 4 6 30 27 3 3 1 2 2 0 2 1 1 0 0 1 1 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 1 0 0 0 0 0 0 0 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: 45 44 t 2H J 59 | 31 30 t 2H J 59 | 22 21 dt 2H J 75 128 | 19 18 dt 2H J 75 129 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nccn1-c1ccc(Nc2nc(O)c3c(n2)CCNC3)cc1 | ir: 3 6 4 3 1 3 8 10 7 5 6 5 8 5 2 4 3 12 6 4 6 3 2 2 2 2 8 4 3 3 2 5 2 1 5 4 4 13 5 5 3 15 18 9 6 3 2 3 3 3 3 8 7 18 27 35 48 20 11 4 5 8 4 8 9 2 2 1 3 4 6 6 8 4 10 12 9 3 3 2 3 4 9 11 13 25 28 32 18 13 9 8 24 10 4 6 8 3 4 2 3 2 25 70 16 32 22 5 4 13 4 20 27 17 10 6 6 8 27 13 27 15 13 13 6 10 5 8 5 9 6 3 4 5 5 3 1 2 3 1 2 2 2 2 3 5 4 2 3 32 5 11 12 42 100 12 3 1 2 2 1 8 9 4 9 2 7 1 4 51 2 3 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 4 2 3 7 10 8 7 7 4 6 9 5 14 63 48 52 75 72 71 32 52 15 8 3 8 29 67 6 4 3 2 3 4 2 3 5 10 4 4 8 20 43 39 19 10 6 2 3 5 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 s 1H | 78 77 d 1H J 38 | 77 76 d 1H J 38 | 75 74 m 2H | 73 73 m 2H | 40 39 d 2H J 67 | 34 33 tt 1H J 50 67 | 32 31 m 2H | 29 28 m 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCON=C(C(=O)OCC)c1csc(N)n1 | ir: 22 18 14 30 9 28 14 7 6 12 14 24 12 11 7 11 9 8 13 7 8 9 10 5 6 11 10 3 5 7 5 13 4 6 7 8 5 8 6 3 7 3 5 5 6 3 4 1 2 2 2 2 4 4 2 1 2 2 3 1 3 3 2 4 7 5 4 1 3 5 3 6 4 3 7 5 1 4 2 3 3 6 4 6 15 12 3 5 7 9 6 6 6 5 3 3 4 2 3 12 2 4 9 24 9 6 5 14 12 15 3 10 7 4 7 4 5 4 4 7 2 2 0 2 3 3 1 1 8 10 8 7 2 2 7 9 3 1 1 2 2 1 1 3 2 1 1 3 8 25 51 100 88 20 4 3 2 1 1 3 4 5 4 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 3 1 3 3 6 3 2 5 3 3 4 3 4 15 11 4 3 1 3 3 25 4 4 1 3 1 2 2 1 2 3 2 2 5 4 7 55 10 15 18 6 24 10 15 9 16 22 26 16 22 13 14 8 18 6 14 7 6 3 5 3 2 3 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 70 69 s 1H | 66 66 s 2H | 44 43 q 2H J 71 | 41 40 t 2H J 60 | 18 17 pd 2H J 13 60 | 14 13 m 7H | 9 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1ccc(F)cc1Br | ir: 2 5 6 10 9 8 8 5 5 6 6 6 7 10 17 15 9 9 6 5 6 6 6 7 6 8 7 9 8 7 9 11 7 9 10 17 14 20 22 13 12 13 12 5 5 6 5 5 4 5 13 16 6 4 12 26 24 0 29 16 7 6 6 6 4 4 11 15 28 49 8 6 6 6 4 3 5 5 4 4 6 7 5 4 5 5 9 90 92 2 5 6 6 18 52 23 7 6 2 3 6 5 8 7 15 11 4 4 5 4 3 6 7 37 5 6 7 8 35 18 10 30 10 6 7 6 3 5 5 4 2 4 5 3 3 5 5 3 2 6 6 3 1 23 35 9 7 4 16 27 4 9 8 4 4 6 6 4 4 5 5 4 4 5 4 3 4 5 4 3 4 5 4 3 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 3 3 4 4 3 3 4 4 3 4 4 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 3 4 4 4 3 4 5 4 4 4 4 4 4 5 5 4 4 4 4 3 4 5 4 4 4 6 6 4 4 5 4 4 4 4 4 3 4 7 11 24 18 10 26 26 42 6 4 5 4 6 4 3 4 5 4 3 5 6 4 3 4 5 5 4 5 6 5 6 7 100 89 10 5 5 4 4 5 4 3 4 4 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 4 4 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 3 4 4 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5; 1HNMR: 75 74 dd 1H J 46 77 | 74 73 dd 1H J 21 121 | 71 70 ddd 1H J 21 77 100 | 68 67 s 1H | 30 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C2COc3cc(OC)ccc3C2=O)c1 | ir: 3 3 3 3 4 6 3 5 5 5 4 4 4 4 4 4 5 5 5 7 5 8 8 4 4 4 4 6 5 5 6 6 6 4 4 4 4 5 4 4 5 6 25 29 4 5 14 51 10 3 4 3 4 4 12 29 8 3 4 4 5 3 4 6 5 6 17 27 19 15 8 10 6 4 5 5 4 3 4 5 4 4 4 4 3 3 4 5 5 8 12 5 5 5 5 3 3 3 5 4 7 9 4 4 4 7 5 5 4 6 8 4 3 3 4 4 4 4 4 6 6 15 10 6 3 4 10 11 9 4 5 5 6 3 4 4 8 5 4 3 10 19 5 4 4 3 3 4 5 3 3 14 25 32 34 14 11 4 4 3 4 8 10 4 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 3 3 3 3 3 3 3 3 3 3 3 4 4 3 4 4 3 3 4 4 4 4 5 6 5 7 8 16 11 100 36 0 5 8 4 2 4 5 3 3 4 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 79 79 d 1H J 86 | 73 73 t 1H J 79 | 71 71 dq 1H J 10 81 | 69 68 m 3H | 66 66 d 1H J 24 | 47 46 dd 1H J 49 117 | 44 43 dd 1H J 49 117 | 41 40 m 1H | 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. |
c1ccc(CSC2=NCCN2)cc1 | ir: 5 9 4 30 19 52 25 63 16 23 21 10 8 6 4 9 4 8 6 7 7 4 5 3 9 9 4 4 12 8 5 3 4 14 5 7 16 9 8 29 6 11 7 5 4 7 7 6 10 2 2 2 1 1 1 2 2 3 2 3 2 2 2 6 5 6 4 32 18 5 3 3 1 1 2 3 2 5 2 3 2 1 1 2 2 1 2 3 34 6 3 2 0 1 2 1 2 9 4 3 0 1 1 1 0 1 2 2 1 4 6 6 2 3 1 2 0 4 3 2 3 3 3 3 6 12 2 1 2 4 3 4 4 5 22 50 84 35 15 10 15 100 26 44 7 8 8 2 2 6 4 5 3 2 4 2 1 1 1 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 2 4 4 2 2 3 2 2 5 9 30 6 16 39 27 19 13 12 3 2 2 1 2 1 1 1 2 1 1 2 2 2 2 5 8 14 41 22 16 10 11 6 8 4 6 3 2 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 75 74 dq 2H J 10 75 | 73 73 m 2H | 73 72 m 1H | 53 53 t 1H J 38 | 44 43 d 1H J 20 | 44 43 s 1H | 37 37 m 2H | 36 36 dd 2H J 28 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1c(OC(F)(F)F)cccc1C(=O)O | ir: 19 9 8 4 2 11 17 11 9 9 11 3 13 10 11 18 10 11 6 5 6 12 12 9 18 100 94 24 34 20 11 7 4 8 7 4 3 5 10 26 25 11 8 8 5 4 5 8 9 11 4 5 3 4 3 2 2 2 2 2 3 3 2 2 2 2 1 1 1 1 1 1 2 3 5 5 8 22 15 17 3 6 34 17 4 3 1 1 1 1 3 9 15 6 10 25 8 3 15 20 33 70 46 28 11 2 1 1 1 1 1 1 1 2 2 2 3 1 2 9 30 21 3 2 1 1 1 1 1 1 1 1 2 3 11 5 1 1 1 3 6 6 3 8 5 3 1 2 2 1 1 27 33 7 29 31 24 6 4 20 12 8 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 0 1 2 12 26 13 11 2 2 1 2 1 0 9 83 5 2 1 0 1 1 1 3 4 4 1 0 1 1 1 0 1 1 2 5 85 21 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 76 dd 1H J 18 81 | 72 72 dd 1H J 17 72 | 70 70 dd 1H J 73 81 | 64 64 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(CCC(CN2CCCCC2)c2ccc(N)cc2)CC1 | ir: 12 16 18 34 20 14 21 15 15 13 16 12 11 11 10 12 11 10 10 10 9 10 10 10 10 16 9 10 9 9 10 9 11 11 10 14 10 11 10 10 10 10 10 10 11 9 12 10 11 13 12 12 13 14 32 20 18 10 11 11 10 10 10 11 11 10 10 12 13 12 10 10 11 11 10 13 11 10 20 20 48 48 13 13 12 24 18 14 14 16 13 11 11 10 11 10 14 19 17 12 13 13 10 13 13 11 19 11 11 11 11 10 10 10 11 10 10 11 11 12 11 10 9 10 10 10 10 10 10 11 12 10 10 10 10 10 9 10 10 10 9 9 10 9 9 9 10 9 10 11 18 12 12 9 32 0 92 15 14 12 10 9 10 63 11 9 9 10 10 9 9 10 9 9 9 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 9 9 9 10 9 9 9 10 11 11 10 11 11 10 11 12 11 12 19 15 17 23 12 13 12 10 9 10 9 9 9 9 9 9 9 9 9 9 10 19 23 11 9 9 9 10 9 10 13 12 10 100 35 25 13 13 10 9 10 10 9 9 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9; 1HNMR: 70 70 m 2H | 66 66 m 2H | 42 42 s 2H | 29 28 m 2H | 27 25 m 7H | 26 25 s 8H | 25 24 dt 1H J 85 123 | 24 23 s 2H | 20 19 m 1H | 17 16 m 1H | 16 16 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(NC(=O)CC/C=C/CCl)C(=O)OCC | ir: 3 3 5 7 21 5 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 4 2 4 3 2 4 3 8 5 2 10 14 9 10 15 7 4 3 4 3 3 4 1 1 1 2 4 2 3 3 2 1 3 4 2 2 4 2 2 1 19 7 2 2 2 3 2 2 3 6 10 21 7 3 5 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 1 2 1 2 2 1 1 2 2 2 3 8 8 5 3 4 6 9 19 24 38 17 8 4 4 5 10 13 8 2 3 2 2 1 1 2 1 1 2 3 2 8 73 100 87 65 16 8 4 2 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 3 5 3 3 4 11 6 7 6 14 24 6 6 3 3 2 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 2 4 17 10 32 31 38 20 5 3 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 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; 1HNMR: 74 73 d 1H J 97 | 58 57 dp 1H J 14 154 | 57 56 m 1H | 50 50 d 1H J 97 | 43 41 qd 4H J 36 63 | 41 40 p 2H J 12 | 24 23 m 4H | 13 12 t 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccccc1)ON1C(=O)CCC1=O | ir: 4 6 4 4 4 4 4 4 4 6 7 4 4 4 4 4 4 4 4 4 4 4 5 7 25 9 7 8 4 4 8 6 4 4 6 8 5 4 5 7 34 14 9 5 6 6 5 4 5 9 10 5 4 4 4 3 4 5 4 3 4 5 4 3 4 4 4 5 5 11 4 4 4 4 4 4 4 4 4 4 6 4 4 4 4 4 3 4 6 9 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 5 3 5 5 4 3 4 4 4 3 4 6 5 5 7 5 5 9 5 11 6 5 4 4 9 3 4 4 4 4 5 4 3 3 4 5 5 31 8 11 14 28 9 8 10 4 14 13 100 12 0 3 6 4 3 3 5 4 3 3 5 4 3 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 3 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 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 5 7 5 4 4 4 4 4 5 5 16 6 12 10 10 7 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 11 10 17 16 18 9 6 4 4 4 4 3 3 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 74 72 m 3H | 73 73 s 3H | 66 65 t 1H J 60 | 44 44 dd 2H J 8 61 | 28 28 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(NS(=O)(=O)c2cccc(Cl)c2)c2c(Cc3ccccc3)c(C)sc2n1 | ir: 3 1 0 1 1 1 2 5 2 1 9 5 1 4 7 1 2 4 3 1 8 5 2 2 3 1 0 1 3 5 3 59 14 2 5 9 4 2 16 4 3 3 1 2 2 9 14 13 2 1 2 8 2 1 2 1 1 0 1 1 0 0 1 4 2 28 5 3 5 5 3 10 1 1 1 1 4 1 1 4 1 1 1 2 21 4 16 1 2 10 4 4 0 1 1 3 2 2 3 5 1 8 2 1 1 0 1 0 1 1 1 0 1 8 2 7 12 3 3 1 3 2 26 15 3 2 7 1 4 2 4 2 1 1 2 6 1 10 1 6 4 9 3 3 3 2 3 2 1 0 0 4 5 61 6 0 0 2 1 11 15 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 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 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 1 0 1 2 1 1 2 3 5 2 8 83 17 4 2 1 1 1 1 1 1 1 0 0 0 1 1 0 0 0 0 1 1 1 2 5 2 22 100 37 5 1 1 1 5 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 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 78 78 m 2H | 76 75 dd 1H J 79 86 | 74 74 ddd 1H J 13 22 79 | 73 72 m 2H | 72 71 m 3H | 71 71 s 1H | 40 40 t 2H J 9 | 25 25 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1nnc(-c2cccc(Cl)c2)s1 | ir: 3 2 4 6 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 3 4 9 3 5 3 4 2 3 7 14 17 16 10 10 18 13 19 29 11 12 12 6 5 4 0 1 2 2 2 2 2 2 3 2 3 3 2 16 4 23 10 7 5 12 6 14 16 3 1 2 3 1 2 2 5 1 1 6 7 3 8 13 8 37 17 11 7 9 4 6 8 3 5 3 1 1 2 3 3 4 3 6 4 2 3 1 4 3 6 10 29 47 24 70 54 41 17 15 6 6 2 3 5 24 6 3 7 3 2 2 0 0 9 100 3 2 1 1 3 2 1 1 1 2 4 1 5 18 3 2 1 1 4 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 3 3 4 4 17 44 29 15 4 3 2 3 2 1 3 2 2 2 2 4 6 10 18 18 29 89 47 13 22 14 3 4 1 1 2 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 dt 1H J 21 79 | 78 77 t 1H J 21 | 74 73 m 2H | 63 62 q 1H J 47 | 31 31 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCNc1nc(Cl)nc2c1ncn2C1CCCC1 | ir: 1 2 3 3 2 2 7 2 5 1 3 3 7 12 9 7 5 2 2 2 5 17 45 3 4 1 1 2 2 2 1 2 1 2 1 2 1 2 1 2 4 7 62 9 1 3 21 4 1 3 1 0 1 1 1 1 1 1 1 1 1 3 3 1 2 3 3 2 2 0 1 1 1 1 2 1 1 1 1 1 1 1 0 5 1 0 1 0 0 1 1 1 1 2 1 1 1 1 1 2 1 3 10 3 1 2 2 7 8 5 2 9 0 6 4 2 1 2 1 2 4 7 13 19 4 3 4 2 1 3 3 2 2 1 3 1 0 7 15 13 4 6 4 10 1 1 0 0 0 1 1 0 2 29 19 2 3 100 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 2 1 2 2 2 1 2 3 1 0 4 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 1 4 4 3 1 3 9 3 7 22 8 33 16 1 1 1 1 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; 1HNMR: 80 80 d 1H J 7 | 73 72 t 1H J 51 | 47 46 pd 1H J 7 35 | 36 35 td 2H J 52 65 | 35 34 t 2H J 57 | 33 33 s 3H | 21 20 m 2H | 19 17 m 6H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1cncc(-c2ccc(F)nc2)c1 | ir: 6 6 10 28 9 7 3 10 4 6 1 3 4 3 4 4 5 8 37 8 8 2 9 10 5 4 6 7 3 3 2 8 10 65 75 8 3 2 1 1 1 5 4 3 2 7 2 2 3 4 6 3 23 13 15 7 6 2 2 2 2 2 2 2 3 6 19 10 7 35 17 2 2 3 5 1 1 2 4 2 8 7 2 1 1 1 1 1 1 4 3 1 1 3 0 2 5 5 4 23 100 42 10 9 3 6 6 4 10 8 2 7 32 7 1 3 7 13 13 7 9 15 19 18 15 16 13 5 13 9 4 3 2 4 52 16 6 3 2 1 2 3 3 6 48 25 5 8 10 7 11 25 3 2 4 14 24 5 2 1 1 2 1 1 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 2 3 6 3 1 2 5 4 6 8 5 11 2 8 13 20 7 10 40 28 8 5 1 1 1 2 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 87 87 dd 1H J 19 36 | 86 86 t 1H J 16 | 82 81 t 1H J 17 | 80 79 ddd 1H J 19 37 81 | 75 74 t 1H J 17 | 72 71 dd 1H J 80 102 | 54 54 dd 1H J 27 62 | 54 54 m 1H | 53 52 ddt 1H J 26 53 69 | 52 51 ddd 1H J 27 68 81 | 34 33 dd 1H J 27 137 | 31 30 dd 1H J 55 139 | 21 20 d 6H J 42 | 20 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC[C@H](Nc2nc(C#N)cc3cccnc23)C1 | ir: 9 5 2 10 38 12 10 8 15 9 55 30 18 11 6 10 19 21 6 7 10 6 3 6 8 3 17 39 66 29 56 19 12 6 8 14 21 7 7 7 8 2 5 7 4 1 4 7 4 1 4 8 9 7 3 7 4 1 5 8 7 22 8 6 4 2 5 6 9 60 12 8 4 5 7 6 3 2 4 5 3 2 4 5 3 3 6 5 3 3 6 6 4 3 5 5 2 4 5 4 5 11 9 6 5 5 7 10 13 6 8 6 12 22 41 29 7 6 12 7 4 9 67 36 11 9 9 6 18 14 18 12 24 47 24 10 22 26 7 59 75 18 9 3 3 6 6 3 10 8 39 96 13 11 8 1 4 10 4 0 3 6 4 1 25 34 6 0 3 6 3 0 3 6 3 1 3 6 3 1 3 5 3 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 1 2 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 4 5 2 2 5 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 3 4 6 4 2 3 6 4 2 4 7 5 6 5 12 21 12 8 16 32 4 5 7 3 2 4 5 3 1 4 5 3 3 5 6 3 3 6 7 10 9 40 100 53 36 42 14 5 4 6 4 2 3 5 4 2 3 4 4 2 3 5 3 2 3 5 3 1 3 5 3 2 3 5 3 1 3 5 3 1 3 5 3 1 3 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 2 4 4 2 2 4 4 2 3 4 3 2 3 4 3 2 3 5 3 1 3 5 3 1; 1HNMR: 89 88 dd 1H J 17 39 | 83 82 dt 1H J 19 77 | 78 78 d 1H J 21 | 76 76 dd 1H J 39 78 | 52 52 d 1H J 88 | 46 45 ddddd 1H J 18 27 36 45 100 | 39 38 m 1H | 36 35 m 2H | 35 34 m 1H | 23 22 dddd 1H J 26 51 70 125 | 19 19 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1csc2cc(OCc3cc(C)nn3C)cc(Cl)c12 | ir: 12 6 0 5 5 4 9 7 8 9 12 5 3 4 3 2 3 2 5 2 8 11 6 4 2 4 3 5 2 4 3 3 3 1 2 1 1 4 5 3 3 4 3 0 3 5 2 2 3 3 3 2 4 4 5 9 7 23 10 7 13 5 4 6 9 27 31 10 38 21 20 5 41 30 40 10 5 1 4 4 2 1 1 1 0 1 1 1 1 2 2 4 4 7 8 4 4 3 6 6 18 25 14 15 5 29 16 8 3 1 1 2 2 4 2 11 15 9 4 11 6 13 9 8 6 3 2 7 5 6 13 10 3 2 4 7 15 11 6 19 16 100 52 41 10 18 16 6 2 4 2 0 2 3 10 22 23 6 3 7 61 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 1 2 1 1 2 2 7 7 4 3 4 6 7 9 16 4 22 52 77 59 21 17 4 4 2 0 1 1 2 1 2 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 d 1H J 9 | 73 73 d 1H J 22 | 69 69 d 1H J 22 | 61 60 d 1H J 9 | 52 51 d 2H J 7 | 40 40 d 2H J 9 | 37 37 s 3H | 37 36 s 3H | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)[nH]cc(F)c1=N | ir: 1 2 2 2 1 25 5 2 1 1 2 1 1 1 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 3 2 1 2 2 0 1 3 3 7 51 12 6 100 5 2 2 12 2 1 3 3 1 1 2 2 2 2 2 2 2 4 3 2 2 2 1 1 2 2 1 1 1 1 1 1 3 5 3 7 9 5 2 3 4 2 1 1 2 2 2 1 2 2 2 2 7 7 1 1 2 1 1 1 2 2 3 4 2 2 1 1 1 1 1 1 2 2 2 2 2 2 1 2 2 3 5 6 3 3 2 3 2 1 1 2 2 1 1 2 2 1 1 42 25 2 2 1 1 1 2 12 25 1 1 2 2 16 1 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 4 12 14 3 2 2 2 4 5 25 25 10 6 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; 1HNMR: 94 93 d 1H J 44 | 75 75 dd 1H J 65 76 | 33 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1sc2ncnc(-c3cccc(NC(=O)Nc4cccnc4)c3)c2c1N | ir: 1 3 2 2 4 3 2 1 1 1 2 2 2 2 7 15 3 5 14 2 11 15 6 2 1 8 3 4 3 2 2 5 3 14 3 2 4 2 2 6 6 14 9 41 5 16 12 17 22 6 3 0 1 4 3 0 3 2 1 2 1 2 13 2 2 2 1 1 2 2 4 3 6 3 3 2 5 2 2 6 2 4 4 1 1 3 2 2 1 1 0 2 3 6 1 1 2 4 3 1 1 1 1 2 11 1 1 1 1 1 1 1 3 7 2 8 1 2 1 1 2 3 2 5 5 5 4 1 1 6 1 1 1 0 0 1 1 4 1 2 2 1 0 2 1 1 2 2 22 13 5 6 16 22 13 39 22 26 40 14 4 3 3 1 2 1 1 1 1 0 1 1 0 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 2 6 21 12 4 1 2 1 2 1 0 2 1 1 0 1 1 0 1 5 16 76 12 2 4 6 10 25 2 4 5 6 28 100 33 4 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0; 1HNMR: 87 87 m 2H | 87 86 s 1H | 86 86 s 1H | 83 83 ddd 1H J 15 22 38 | 82 82 t 1H J 21 | 80 80 dt 1H J 20 79 | 76 75 m 4H | 75 74 t 1H J 82 | 74 73 dd 1H J 40 78 | 72 72 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)OC(=O)C(C)CC=O | ir: 6 4 9 12 9 8 9 7 9 12 20 26 21 22 20 9 14 11 16 19 21 12 10 7 8 3 4 8 2 1 3 2 4 0 1 2 2 1 2 2 2 0 4 6 2 1 3 6 5 6 5 4 13 5 5 7 6 5 7 8 9 10 5 15 13 9 4 6 6 5 21 36 22 16 9 18 19 15 15 12 4 13 33 13 6 5 4 3 3 4 1 5 8 4 11 22 29 13 13 6 6 9 16 74 27 34 2 18 20 13 27 20 22 5 30 11 15 25 57 28 80 100 38 9 4 8 18 20 12 27 15 23 8 5 3 1 2 3 4 2 0 4 24 50 60 26 22 17 21 31 15 8 3 3 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 2 2 2 1 2 2 2 1 3 2 12 9 21 5 9 7 8 7 10 11 14 35 44 25 54 70 50 21 10 2 3 1 2 2 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 97 96 td 1H J 20 65 | 50 49 hept 1H J 57 | 29 27 m 2H | 26 25 ddd 1H J 66 85 161 | 12 12 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc2nc(Cn3nc(C(F)(F)F)c(F)c3C3CC3)cc(=O)n2c1Br | ir: 3 9 16 10 1 8 12 10 2 7 10 5 4 15 18 6 2 8 12 27 1 19 11 8 9 10 26 6 3 10 10 4 4 13 14 2 4 11 11 3 6 17 16 35 19 13 7 1 4 10 6 1 5 14 7 14 9 16 7 2 6 12 6 1 14 31 46 19 57 46 6 2 9 9 4 2 7 9 5 2 7 8 3 3 8 9 10 18 12 17 24 15 100 10 8 12 28 16 56 22 28 29 0 6 11 7 1 5 12 7 2 6 11 5 0 7 13 7 5 6 11 5 2 8 25 5 3 7 12 14 13 17 13 10 5 10 9 3 10 8 8 7 13 9 8 3 5 11 53 2 4 10 12 11 5 9 7 2 4 11 13 14 49 12 7 1 5 10 5 1 5 10 5 0 5 9 5 1 6 9 4 2 6 9 4 2 6 9 4 2 7 8 3 2 7 8 3 3 7 7 3 3 8 7 3 3 8 7 2 3 8 6 2 4 9 6 2 4 9 6 1 4 9 5 1 5 9 5 1 5 9 5 1 5 9 5 1 6 9 4 2 6 8 4 2 6 8 4 2 7 7 3 3 7 7 3 3 7 7 3 3 7 7 3 4 8 7 2 5 8 7 2 6 10 8 4 6 10 7 2 8 32 7 23 14 18 11 36 18 32 13 16 12 13 6 4 7 9 4 3 6 8 4 3 7 8 4 3 7 7 3 3 7 7 3 3 7 7 3 4 7 6 3 4 8 6 2 4 8 6 2 4 8 6 2 5 8 5 2 5 8 5 1 5 9 5 2 5 8 5 2 6 8 4 2 6 8 4 3 6 7 4 3 6 7 4 3 7 7 4 3 7 7 3 4 7 6 3 4 7 6 3 4 7 6 3 4 8 6 2 5 8 5 2 5 8 5 2 5 8; 1HNMR: 65 65 t 1H J 14 | 46 46 d 2H J 13 | 21 21 s 2H | 18 17 pd 1H J 44 59 | 10 9 m 2H | 8 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(C2(O)CCCCC2)ccc1=O | ir: 7 8 5 3 3 2 0 2 2 1 1 2 3 2 1 3 3 1 2 4 3 3 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 1 5 13 4 1 1 4 2 0 1 3 2 0 1 5 10 2 11 23 41 32 16 7 3 0 3 8 11 2 2 3 1 0 3 5 4 3 4 8 4 5 12 5 3 2 7 3 3 2 3 4 3 4 7 9 14 6 4 3 1 2 3 2 1 2 3 3 2 3 4 3 1 2 5 4 1 5 8 6 3 4 5 3 6 6 5 2 2 3 3 2 1 3 3 2 1 3 3 5 1 3 6 21 3 2 3 1 1 2 2 2 3 22 13 1 3 4 3 4 10 6 2 0 1 3 2 2 12 4 1 0 1 3 1 0 1 3 1 0 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 4 3 3 3 2 2 2 3 5 4 3 3 4 2 2 3 9 8 4 5 4 7 10 19 9 5 11 23 100 27 5 5 5 2 1 2 3 1 1 3 4 2 1 2 2 1 1 2 2 1 2 4 4 1 2 3 3 1 1 3 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 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; 1HNMR: 77 77 p 1H J 11 | 71 70 dd 1H J 16 92 | 63 63 d 1H J 93 | 34 34 d 3H J 11 | 32 31 s 1H | 20 19 m 2H | 17 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCCN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl | ir: 1 2 2 1 2 5 7 2 3 5 0 2 2 2 2 3 3 1 1 4 5 3 4 2 2 1 4 2 5 4 4 7 6 19 49 22 7 3 2 7 5 3 49 24 21 19 3 0 2 4 3 7 2 3 1 1 2 3 1 0 3 3 3 3 2 3 2 2 29 5 18 3 7 5 4 7 2 2 2 1 3 7 2 7 4 6 2 5 2 3 8 3 1 2 1 2 3 3 3 2 1 3 4 1 1 2 2 2 1 2 4 15 2 4 25 5 4 3 3 4 3 6 2 6 5 8 4 3 4 3 5 3 4 2 2 4 11 27 2 4 16 8 13 16 20 100 19 62 11 33 6 1 0 3 2 1 1 2 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 2 2 3 2 2 2 3 2 2 4 6 9 10 30 72 13 9 5 2 2 3 2 2 2 2 2 1 2 1 1 1 2 2 2 2 9 37 9 9 20 5 4 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 m 1H | 75 74 dd 1H J 14 72 | 74 73 m 4H | 71 71 m 1H | 71 70 d 1H J 9 | 70 69 m 1H | 68 68 t 1H J 48 | 42 42 t 2H J 57 | 42 41 t 2H J 57 | 36 35 td 2H J 48 57 | 30 30 td 2H J 9 57 | 19 19 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(F)ccc1Sc1cc(F)c(F)cc1C(=O)O | ir: 1 1 1 1 1 1 2 5 1 6 2 5 11 5 8 11 10 3 13 22 17 28 100 41 20 15 6 3 3 2 2 1 2 3 1 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 2 18 20 3 2 2 1 1 1 1 1 1 0 2 4 10 5 7 2 1 3 2 6 16 7 17 36 6 5 4 7 1 4 9 2 11 19 4 1 1 1 3 0 0 1 0 0 2 1 3 2 0 1 2 1 1 25 1 4 2 1 1 0 3 15 5 2 1 2 1 1 1 0 1 0 0 0 0 0 0 0 0 1 0 1 1 1 1 2 2 8 5 34 31 8 5 6 6 3 2 3 1 2 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 5 11 8 16 5 2 0 1 2 1 0 5 71 34 4 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 27 121 | 77 76 dd 1H J 47 122 | 75 74 dd 1H J 46 79 | 73 72 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(Cn2cncc2COCc2ccc(-c3ccccc3)cc2)cc1 | ir: 20 18 16 8 7 10 10 6 4 4 9 8 3 12 27 11 20 2 3 1 2 4 3 3 6 5 2 2 3 10 14 9 6 7 4 10 7 4 16 7 20 99 51 13 4 40 8 5 10 9 6 16 15 11 16 26 23 20 13 4 2 4 3 3 1 2 4 9 24 20 40 4 4 8 3 2 2 4 3 3 3 1 2 23 36 3 5 10 13 17 9 10 10 6 5 3 6 4 6 6 6 4 1 8 5 1 1 2 1 1 1 1 3 3 7 9 16 10 3 4 19 5 7 7 8 7 3 4 5 3 11 17 5 3 5 10 7 2 1 2 3 13 100 24 17 17 7 5 6 3 6 8 23 16 4 4 3 1 1 2 1 0 1 2 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 1 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 0 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 2 2 1 1 6 5 3 5 5 4 3 4 7 6 8 14 44 60 86 79 68 46 19 7 4 7 40 30 6 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 88 s 1H | 79 78 m 2H | 76 76 m 2H | 76 75 m 3H | 75 74 m 2H | 74 73 m 5H | 69 69 dt 1H J 9 17 | 52 52 q 2H J 9 | 46 46 d 2H J 9 | 46 45 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCN1C(=O)c2ccc3[nH]c4cc(O)c(O)cc4c3c2C1=O | ir: 8 9 5 7 8 12 10 12 26 31 11 13 8 8 10 7 5 9 5 4 5 5 5 5 5 4 6 5 4 5 5 5 5 4 4 5 6 6 5 6 12 15 53 5 6 7 7 6 5 5 5 5 5 4 6 10 5 5 5 5 6 6 6 7 7 7 14 7 13 5 5 4 5 5 7 8 7 5 8 7 6 10 8 16 21 14 9 11 6 6 9 9 9 9 6 5 5 5 5 6 11 5 5 6 12 5 5 5 6 5 8 20 6 5 5 5 4 5 17 9 18 12 7 5 4 5 8 5 17 11 6 4 4 5 5 4 4 7 24 6 4 5 5 4 4 4 5 4 4 5 7 5 5 15 59 7 5 5 4 5 4 4 5 5 6 4 4 5 5 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 5 4 5 4 4 4 4 4 4 4 4 5 4 4 4 4 4 5 5 4 5 5 5 5 4 5 5 4 5 6 5 4 5 5 5 4 5 6 6 4 15 13 8 8 9 9 5 0 10 100 71 16 6 5 5 6 4 3 5 6 4 4 5 5 5 4 6 9 11 5 6 5 4 5 5 5 4 5 5 5 4 5 6 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 98 97 s 1H | 90 90 s 1H | 89 88 s 1H | 81 81 d 1H J 81 | 78 78 d 1H J 79 | 77 76 s 1H | 69 69 s 1H | 43 42 t 2H J 37 | 27 27 t 2H J 37 | 22 21 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C(=O)NCc2ccc(F)c(F)c2)cc(C(C)C)n1Cc1ccccc1 | ir: 1 3 2 3 2 4 9 4 2 2 3 2 2 3 3 3 3 3 5 3 13 9 11 15 10 5 3 2 4 5 3 3 4 4 4 7 9 18 9 22 6 7 4 7 8 34 56 13 4 5 12 8 15 14 15 10 4 3 2 2 3 2 2 5 4 13 16 15 8 5 4 4 6 10 1 6 3 7 7 2 2 2 2 1 4 10 2 4 5 6 2 1 2 2 2 2 8 7 4 4 10 11 1 2 3 3 3 3 4 2 1 3 4 2 0 2 4 2 8 8 5 10 4 7 8 6 4 3 5 6 6 7 4 4 15 13 6 4 4 8 16 11 20 10 24 6 5 7 8 8 15 28 20 6 2 2 3 2 2 4 8 3 2 1 2 2 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 3 1 2 3 3 3 3 3 2 2 3 6 3 5 12 11 21 100 43 28 10 4 3 3 3 3 3 3 3 2 2 2 1 1 2 3 2 2 3 6 7 16 43 12 3 3 3 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 75 74 t 1H J 57 | 73 72 m 3H | 72 71 m 5H | 60 60 d 1H J 11 | 52 52 t 2H J 8 | 46 45 dt 2H J 9 57 | 31 30 heptd 1H J 9 65 | 24 23 s 2H | 13 13 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ccc(CBr)c(CBr)c1 | ir: 1 2 1 1 6 5 1 1 2 8 3 2 2 6 2 2 2 1 1 3 2 1 1 1 1 2 20 2 2 1 1 3 8 37 3 2 1 2 7 2 2 1 1 2 2 2 2 2 2 1 1 4 2 4 71 5 2 5 2 0 1 3 1 1 2 3 2 25 4 1 1 2 1 1 1 1 1 1 2 2 3 2 3 4 2 2 9 6 9 14 10 8 100 6 3 4 25 4 2 2 2 2 3 4 23 8 4 3 3 2 1 2 2 4 6 2 2 2 2 6 3 2 1 3 3 4 4 4 5 2 1 2 2 1 1 2 1 1 1 2 2 3 21 2 2 2 2 2 6 4 4 3 6 8 3 2 2 2 1 2 8 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 2 11 16 4 3 2 2 4 8 11 19 15 27 25 48 3 5 6 3 3 2 1 4 3 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: 74 73 dt 1H J 9 22 | 72 72 dd 1H J 24 83 | 72 71 dt 1H J 9 86 | 45 45 dd 4H J 8 94 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1ccccc1Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F | ir: 2 3 4 4 7 6 5 9 13 7 33 9 3 17 13 9 16 24 17 22 59 100 60 56 36 19 29 20 13 19 11 17 33 38 13 15 23 6 9 34 20 35 49 12 31 10 8 9 7 5 3 2 3 5 4 2 10 4 2 1 2 4 2 1 1 2 1 2 5 5 7 3 7 4 2 13 18 17 57 48 14 11 7 11 8 17 6 7 10 11 19 4 6 2 4 2 2 6 5 8 6 3 2 16 2 2 2 2 2 2 5 36 4 3 3 3 20 4 10 10 8 3 2 3 4 3 5 16 4 7 5 3 4 2 5 9 13 6 97 2 9 6 67 43 30 14 8 23 13 10 26 2 1 1 4 1 4 34 21 7 4 7 20 0 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 3 3 3 2 3 6 7 8 6 12 47 38 16 5 2 4 5 2 2 18 38 11 5 3 2 2 3 3 2 5 8 15 14 23 82 95 38 11 7 4 5 4 5 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 t 1H J 40 | 75 74 m 4H | 74 73 m 1H | 72 72 ddt 1H J 9 17 75 | 70 70 td 1H J 17 75 | 69 68 td 1H J 14 74 | 66 65 dd 1H J 14 78 | 37 36 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1ncc(Cl)cn1COc1ccc(Cl)cc1Cl | ir: 5 7 4 4 4 4 2 2 1 1 2 1 1 3 5 21 5 4 3 2 2 2 1 4 2 5 2 1 3 4 4 1 1 1 3 3 2 8 5 8 9 13 58 55 50 89 20 11 8 4 3 3 7 28 65 12 11 7 12 9 9 3 4 5 15 2 18 33 13 4 2 1 1 1 1 1 1 3 3 3 3 23 13 10 3 3 4 3 1 2 1 2 2 2 2 3 3 3 7 12 2 4 6 2 2 3 7 19 3 2 1 1 1 1 1 1 1 1 2 4 14 4 12 9 11 32 23 25 12 5 2 3 4 5 5 6 28 24 8 5 53 4 1 2 1 2 11 42 28 21 7 34 81 28 10 3 3 2 4 4 56 16 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 2 2 2 1 2 2 4 6 10 10 100 30 9 20 16 14 8 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 d 1H J 13 | 82 82 dd 1H J 8 16 | 74 73 d 1H J 21 | 72 72 dd 1H J 20 90 | 69 69 d 1H J 90 | 60 60 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cncc(-c2cnc3c(c2)CCCN3C(=O)OC(C)(C)C)c1 | ir: 4 5 4 8 7 5 6 5 6 7 15 8 6 13 6 1 0 2 4 3 3 5 3 1 4 2 2 1 1 3 10 1 2 48 37 46 16 4 21 25 8 4 2 2 1 2 2 1 1 1 1 1 3 8 4 2 2 2 2 3 1 2 2 1 3 6 7 6 7 6 3 4 1 10 6 0 1 1 2 1 4 9 12 1 2 2 2 2 4 1 2 3 2 1 0 2 2 2 6 4 2 2 1 3 3 3 4 4 1 1 2 4 1 3 25 15 8 10 6 18 27 10 5 7 6 10 5 29 26 7 7 22 3 6 3 3 5 3 100 15 4 1 29 15 3 0 9 3 1 0 1 19 43 24 23 7 33 5 2 6 5 5 3 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 4 4 2 1 1 3 3 3 3 1 2 1 5 6 11 34 11 3 8 17 12 3 2 2 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 91 91 t 1H J 16 | 89 89 t 1H J 17 | 86 85 t 1H J 17 | 84 84 d 1H J 16 | 75 75 dt 1H J 8 17 | 43 42 ddd 1H J 48 73 137 | 39 38 ddd 1H J 48 74 139 | 28 28 td 2H J 9 82 | 27 26 s 3H | 22 20 m 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1cc(C)c(C(=O)c2ccc(C(F)(F)F)cc2)n1C | ir: 2 3 4 2 2 7 3 1 1 2 1 1 0 1 1 2 1 5 3 2 4 3 3 2 1 1 1 3 3 2 2 2 1 1 3 1 1 1 1 1 2 1 2 5 18 18 3 2 2 2 1 2 1 2 5 13 18 5 2 1 1 4 2 4 2 2 3 4 3 2 3 3 21 13 9 9 1 1 2 1 1 1 1 1 1 2 3 1 1 1 2 2 1 2 2 1 3 3 11 17 24 6 1 4 3 27 4 2 1 2 2 3 100 8 0 3 2 4 5 3 7 2 2 3 3 12 48 6 6 4 2 2 1 2 8 65 9 2 1 2 2 4 4 9 16 15 2 2 4 7 1 2 3 2 1 29 4 3 1 1 1 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 2 3 2 1 4 4 16 11 21 19 4 9 14 2 3 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 79 78 d 4H J 9 | 63 62 d 1H J 7 | 42 41 q 2H J 66 | 38 38 s 3H | 36 35 d 2H J 7 | 24 23 s 3H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1 | ir: 7 8 11 11 13 8 9 13 8 8 8 9 10 9 10 9 12 11 8 8 9 7 8 9 15 20 14 12 12 12 9 12 12 18 17 32 30 20 12 31 12 15 13 11 9 10 10 8 11 11 15 52 25 100 55 46 14 7 10 12 29 12 11 9 8 9 9 12 18 14 10 9 8 8 7 8 8 9 8 8 9 12 15 9 13 10 8 10 22 7 7 8 8 8 8 7 8 12 10 13 16 14 17 9 9 8 13 9 11 10 9 8 11 10 29 13 19 16 10 15 26 15 11 22 21 14 15 22 24 16 10 9 9 7 9 26 14 8 29 10 9 7 7 19 32 55 86 14 25 20 15 16 18 9 73 15 11 0 38 84 17 14 13 4 7 10 7 5 7 9 7 5 7 8 7 6 7 8 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 7 7 7 7 6 7 7 7 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 11 9 9 10 11 10 9 12 26 25 26 73 25 10 13 8 8 8 8 7 7 8 7 7 7 8 9 9 8 7 8 10 14 10 16 74 44 15 20 10 9 9 10 12 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 7 7 7 6 7 7; 1HNMR: 91 90 s 1H | 78 78 d 1H J 89 | 76 75 ddd 1H J 21 47 70 | 75 74 dp 2H J 18 84 | 73 73 ddt 1H J 9 20 89 | 73 72 dp 1H J 9 17 | 71 70 m 2H | 47 46 hept 1H J 57 | 46 45 m 2H | 45 45 m 3H | 27 26 ddd 1H J 53 81 154 | 25 25 ddd 1H J 53 81 152 | 23 22 ddt 1H J 56 81 136 | 17 16 ddt 1H J 56 81 136 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCN1C(=O)CNC1=S | ir: 5 5 1 2 4 3 2 8 6 1 2 2 2 1 4 4 3 100 45 2 1 2 2 3 10 5 6 4 2 1 1 2 8 32 5 2 2 1 1 1 1 1 2 2 3 3 4 3 1 1 1 1 2 1 1 1 1 4 2 2 2 0 2 6 3 7 3 2 2 1 2 2 2 2 3 2 2 1 1 2 1 0 1 1 1 2 3 1 1 1 1 1 1 2 2 2 1 3 5 2 8 2 3 3 15 1 2 1 1 2 4 7 3 4 14 7 6 9 10 16 19 16 17 11 7 2 5 11 4 4 4 13 7 4 3 3 2 1 2 1 3 5 12 41 70 19 7 6 2 4 21 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 3 8 5 2 2 2 2 1 2 5 25 15 2 3 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 3 8 51 7 16 34 4 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 t 1H J 31 | 42 41 m 4H | 41 40 t 2H J 69 | 25 24 t 2H J 90 | 21 20 tt 2H J 69 90 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCc1ccc(SC)c(C=O)c1 | ir: 2 7 18 13 0 11 24 7 1 9 14 6 1 9 14 6 2 13 17 7 2 10 13 5 6 13 16 5 3 12 11 2 4 13 12 9 5 14 13 4 6 14 16 2 8 14 10 4 9 16 11 4 22 32 47 11 13 37 45 24 32 21 12 5 12 22 16 11 17 31 7 3 9 14 5 3 10 18 6 4 13 12 5 4 11 13 8 5 11 12 8 25 48 38 7 13 15 12 20 20 14 10 1 7 16 17 2 9 20 17 14 11 26 16 8 16 20 15 6 12 18 10 5 14 18 6 3 11 14 6 3 10 13 6 8 11 18 6 4 12 17 7 3 11 11 4 6 22 28 19 12 13 12 9 10 15 14 3 6 13 9 3 8 15 8 1 6 13 7 0 6 13 7 0 7 13 6 1 7 12 6 1 8 12 5 2 9 11 5 2 9 11 4 3 9 11 4 4 10 10 4 4 10 9 3 4 11 9 2 4 11 8 2 5 12 8 2 5 12 8 1 6 12 7 1 6 13 7 1 7 13 6 1 7 12 6 1 8 12 6 2 8 11 5 3 9 11 5 3 9 10 4 4 9 10 4 4 10 9 4 4 10 9 4 5 11 9 4 6 14 11 5 8 14 11 5 11 14 10 4 9 15 13 18 38 18 22 54 100 30 10 3 8 13 7 2 9 12 6 2 9 11 5 3 9 10 5 3 9 10 4 4 9 9 4 4 10 9 3 4 10 9 3 5 10 8 3 5 11 8 2 6 11 8 2 6 11 7 2 6 12 7 2 7 12 6 2 7 11 6 2 7 11 6 3 8 10 5 3 8 10 5 3 8 10 5 4 9 9 4 4 9 9 4 5 9 9 4 5 10 8 3 5 10 8 3 6 10 8 3 6 11 7 3 6 11 7 2 7 11; 1HNMR: 76 76 dq 1H J 8 14 | 73 73 d 1H J 73 | 72 71 ddt 1H J 8 19 74 | 34 34 t 2H J 62 | 33 33 s 3H | 27 26 tt 2H J 10 82 | 25 25 s 3H | 19 18 tt 2H J 62 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCC(=O)Nc1ccccc1Br | ir: 1 2 1 5 9 2 1 1 1 3 2 37 0 1 1 1 1 0 1 0 0 0 0 0 1 0 1 1 1 1 15 10 6 4 3 5 10 21 11 3 5 2 60 100 32 7 5 9 0 3 3 2 4 3 12 6 30 10 4 4 2 3 1 2 0 2 0 1 0 4 2 1 0 0 1 4 1 0 0 0 0 0 1 1 1 3 6 1 1 0 1 2 3 8 3 1 1 1 2 5 7 1 0 0 0 0 0 0 0 0 0 1 1 1 1 2 2 6 7 3 6 1 1 1 1 1 0 0 0 0 1 1 1 1 4 12 33 15 0 1 1 0 2 3 5 34 50 65 12 7 10 67 11 0 11 3 3 2 1 18 16 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 3 2 19 2 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 1 1 4 5 4 2 1 1 2 1 3 5 11 17 3 14 73 28 5 3 6 1 0 1 1 1 1 1 1 1 0 1 1 1 0 3 8 2 11 82 13 9 8 13 5 3 4 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; 1HNMR: 91 90 s 1H | 77 76 dd 1H J 14 77 | 76 75 dd 1H J 14 81 | 73 73 td 1H J 14 74 | 73 72 ddd 1H J 15 71 85 | 37 37 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl | ir: 3 9 9 8 7 5 4 4 2 7 30 15 6 16 5 26 25 18 15 15 8 5 3 2 1 1 2 1 1 1 3 1 1 1 2 4 4 4 1 2 3 8 12 4 1 2 1 2 2 0 1 1 3 6 7 11 6 4 4 3 2 4 2 3 1 3 9 5 7 1 1 0 1 0 1 1 1 2 2 4 6 2 2 1 10 10 9 28 36 5 5 8 5 7 2 4 3 16 2 1 6 15 8 12 9 3 3 3 4 1 0 1 5 13 1 6 1 1 1 1 2 7 5 14 19 9 4 12 6 1 0 0 1 1 1 2 1 0 1 2 10 2 3 11 6 4 5 3 8 14 8 13 31 12 9 17 4 1 2 1 7 2 2 5 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 1 0 1 1 0 0 1 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 1 2 2 3 26 10 8 4 5 4 6 3 22 81 18 4 3 1 2 1 1 2 1 2 3 2 2 3 14 46 100 49 9 8 5 1 2 3 3 2 1 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 d 1H J 59 | 81 81 d 1H J 60 | 76 76 d 1H J 22 | 75 75 d 1H J 40 | 74 73 m 2H | 71 71 d 1H J 81 | 48 47 dd 2H J 9 55 | 43 43 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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