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O=C(O)c1cccc(OCc2ccc3c(c2)OCO3)c1C(=O)O | ir: 1 1 1 5 2 1 1 1 1 2 4 3 3 8 14 16 5 46 30 47 16 25 14 13 8 4 5 2 2 2 0 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 9 8 1 2 5 6 9 2 2 2 1 2 4 2 2 1 2 2 5 6 5 7 5 3 4 3 1 5 6 25 39 18 11 17 8 5 4 6 4 6 4 3 4 1 1 1 1 1 1 1 2 3 2 1 1 1 1 1 1 1 1 1 5 11 1 1 1 0 1 2 3 14 23 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 5 7 3 3 3 1 1 3 3 2 2 1 1 1 1 5 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 20 18 6 1 0 1 2 1 2 51 100 11 5 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 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 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 77 dd 1H J 17 83 | 73 73 t 1H J 82 | 70 70 dd 1H J 18 82 | 69 69 ddt 1H J 9 17 87 | 68 68 dt 1H J 9 18 | 68 68 d 1H J 87 | 59 59 s 2H | 51 50 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC12CCC(Cc3ccc(Cl)cc3)C1(C=O)OC2 | ir: 2 1 1 2 1 3 1 4 3 2 0 2 8 6 1 2 3 2 12 3 1 1 1 1 1 5 7 1 2 3 2 4 4 2 2 1 2 3 16 3 1 1 1 1 1 2 2 6 2 2 2 5 4 12 72 91 9 3 3 9 21 36 5 2 14 13 1 1 11 13 1 1 1 2 1 1 0 2 3 4 1 0 1 2 0 6 5 2 1 1 2 2 2 7 12 11 1 1 3 1 3 6 2 2 3 3 4 8 13 7 1 3 4 1 3 2 3 5 1 2 1 3 5 6 5 4 2 1 0 1 2 2 3 4 1 1 1 1 1 0 0 1 1 0 4 5 100 18 6 5 4 11 17 2 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 1 1 0 1 2 5 1 1 2 2 3 4 2 2 3 4 6 4 19 36 26 43 50 9 4 9 7 2 1 2 1 1 0 1 1 0 0 0 1 0 0 1 2 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 d 1H J 18 | 73 72 m 2H | 72 71 dt 2H J 9 80 | 40 40 d 1H J 101 | 38 37 d 1H J 101 | 29 28 ddt 1H J 9 64 136 | 26 26 ddt 1H J 9 63 136 | 25 24 pd 1H J 18 63 | 19 18 m 2H | 16 15 m 2H | 11 10 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1ccc(C)cc1NCc1ccccc1 | ir: 2 1 1 3 2 2 6 8 2 3 7 2 4 10 6 4 2 3 4 28 10 27 9 6 14 14 3 6 6 6 9 12 10 10 8 3 7 7 3 13 25 8 4 5 2 2 2 2 5 6 3 1 3 26 3 3 2 1 1 2 3 1 3 3 3 3 4 11 11 4 3 12 28 10 7 3 3 12 5 2 2 1 1 1 1 4 4 13 5 20 8 2 1 3 1 1 1 7 3 1 3 2 6 5 3 3 1 1 1 1 1 1 1 1 3 2 1 14 22 7 3 6 3 2 4 2 3 2 4 1 2 3 10 10 26 68 5 7 2 2 1 3 8 17 3 4 14 13 2 4 3 18 6 5 5 20 7 3 0 1 0 1 6 3 1 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 2 1 1 1 2 2 1 2 4 6 8 14 100 21 11 3 3 2 1 2 2 3 0 2 2 1 0 1 2 1 1 3 3 4 7 13 21 49 26 20 16 10 7 2 1 2 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 ddq 2H J 8 16 67 | 73 72 m 3H | 69 69 ddd 1H J 9 22 91 | 68 67 d 1H J 84 | 67 66 m 1H | 58 58 t 1H J 55 | 49 49 s 2H | 44 44 dt 2H J 8 54 | 35 35 s 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(CBr)cc1F | ir: 3 1 0 1 1 2 2 2 1 1 2 5 3 6 2 3 3 7 7 8 2 24 42 54 9 2 1 2 6 4 6 4 2 3 5 2 2 2 2 1 1 0 0 1 1 0 0 1 1 0 1 1 1 3 7 6 7 1 1 1 1 0 0 1 1 1 1 3 4 4 1 1 3 5 3 2 3 44 59 100 14 1 1 3 1 2 1 2 3 10 8 6 1 1 0 0 0 0 2 4 4 1 1 1 1 1 4 4 2 1 5 8 2 1 1 2 6 7 4 2 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 1 1 1 3 7 21 24 29 6 8 0 1 2 3 5 8 8 5 2 1 1 0 0 0 1 4 7 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 2 1 7 8 15 13 30 24 3 2 1 0 1 5 49 75 46 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 dd 1H J 51 78 | 72 72 ddt 1H J 9 18 79 | 72 71 ddt 1H J 9 16 121 | 45 44 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)S(=O)(=O)N[C@@H]1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2N)CC1 | ir: 8 7 4 4 11 9 17 7 7 8 8 7 28 10 5 6 7 6 10 17 11 3 6 19 17 6 10 13 26 4 4 4 15 13 9 5 18 51 22 17 5 11 6 6 7 10 11 14 4 1 2 6 6 10 24 54 11 6 5 13 35 9 10 6 4 2 4 10 7 11 20 44 12 5 4 5 10 7 7 15 4 0 4 2 1 2 35 19 1 1 7 25 1 4 7 9 8 13 44 18 9 13 26 26 67 17 12 8 21 9 15 7 7 24 4 13 13 12 38 11 10 5 3 5 5 2 9 5 8 4 6 5 2 2 2 2 2 1 2 1 1 3 5 6 3 41 81 11 4 4 4 5 13 28 13 30 36 7 3 3 3 3 1 2 2 1 1 2 1 0 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 3 3 3 2 3 4 4 4 3 13 13 8 3 16 9 5 2 2 2 2 1 1 1 1 1 2 1 2 2 2 5 11 63 49 45 62 57 38 9 3 6 6 5 69 100 8 9 2 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 0 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1; 1HNMR: 91 90 s 1H | 79 79 dq 1H J 9 20 | 75 75 m 1H | 72 71 d 1H J 73 | 46 45 d 1H J 106 | 43 43 s 2H | 30 29 dtt 1H J 38 67 105 | 26 25 tt 1H J 42 70 | 20 19 m 5H | 18 16 m 5H | 12 11 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C | ir: 39 10 3 21 8 8 11 5 11 34 16 14 7 22 90 11 10 6 10 3 3 5 4 3 3 1 3 3 2 4 2 2 4 6 1 3 2 4 4 5 15 60 32 5 6 6 2 0 7 7 9 5 7 6 3 2 6 5 4 2 2 7 5 3 13 12 8 22 4 5 4 1 2 6 7 9 5 10 5 9 8 6 4 4 3 4 27 55 18 21 21 29 31 21 26 15 9 12 6 9 3 5 2 7 10 7 3 2 7 4 12 12 7 8 9 5 8 10 5 22 21 16 22 51 13 8 13 19 16 23 18 13 7 13 28 18 12 5 8 8 13 13 4 3 3 2 2 2 9 67 36 72 55 4 4 1 1 1 1 4 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 5 9 3 2 4 4 4 3 2 5 4 13 11 25 21 12 22 100 37 5 3 0 3 4 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1; 1HNMR: 72 71 m 4H | 71 70 m 1H | 47 46 dd 1H J 8 138 | 44 44 dd 1H J 8 138 | 40 39 dtd 1H J 50 64 77 | 31 30 ddd 1H J 9 51 141 | 28 27 m 2H | 26 25 dd 1H J 64 108 | 22 22 s 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCNC(=O)n1c(=O)c2c(C)cc(Cl)nc2n1Cc1ccccc1 | ir: 1 1 1 2 1 1 1 1 2 2 1 1 0 9 2 1 1 1 0 1 1 1 3 1 1 1 1 1 1 2 5 6 5 1 2 1 1 0 1 4 8 2 6 2 2 5 8 52 3 4 2 2 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 3 3 9 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 0 3 1 1 1 1 1 1 3 1 2 1 1 1 1 1 2 5 1 5 1 1 2 1 2 2 1 1 1 1 1 2 2 2 4 2 1 1 1 2 2 3 2 1 1 1 1 11 1 1 1 1 1 2 3 5 3 6 2 1 3 4 2 29 15 1 1 4 2 0 1 100 0 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 2 4 18 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 12 16 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 t 1H J 54 | 73 73 m 2H | 73 72 dp 3H J 14 46 | 69 69 s 1H | 53 52 d 2H J 7 | 32 32 q 2H J 57 | 26 25 s 3H | 16 15 tt 2H J 58 71 | 14 12 m 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCSc1ccccc1)OC(CSc1ccccc1)CSc1ccccc1 | ir: 1 2 4 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 8 5 5 3 2 2 4 1 2 11 7 100 22 5 13 8 6 3 2 2 1 0 1 2 1 0 1 2 1 3 2 1 1 1 1 2 1 3 5 3 15 0 1 2 2 2 2 2 3 15 2 1 1 1 2 2 9 1 1 1 1 1 1 1 1 1 1 2 1 4 1 1 3 2 1 2 2 4 3 10 1 2 2 3 1 2 2 1 2 2 7 6 5 2 1 1 1 2 1 2 1 2 3 6 2 6 22 5 2 1 2 2 4 13 52 4 76 2 3 2 2 2 3 5 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 3 2 1 3 2 6 10 22 3 14 56 22 8 4 3 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 dd 4H J 12 21 | 73 72 m 11H | 53 52 p 1H J 48 | 33 32 dd 2H J 48 143 | 32 31 t 2H J 66 | 30 29 dd 2H J 47 143 | 27 26 t 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cc(CO)co1)c1cncnc1Cl | ir: 4 3 3 3 8 3 13 7 55 6 4 13 4 3 3 6 5 3 2 8 14 8 2 3 5 6 2 13 6 4 20 6 4 6 21 40 57 1 8 22 80 19 6 6 3 5 9 2 1 2 1 1 1 3 4 7 6 3 3 3 7 7 18 18 2 1 3 3 1 0 2 4 8 2 3 9 4 3 3 4 29 6 17 18 35 100 82 23 37 33 21 12 5 8 3 4 13 4 4 13 15 9 4 3 1 2 3 1 4 2 1 8 35 5 4 2 4 8 4 2 7 9 17 12 36 38 17 6 6 7 31 4 2 1 0 1 1 5 21 5 4 2 1 5 5 15 87 4 3 1 1 7 17 7 76 13 3 54 15 4 1 1 1 1 1 0 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 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 2 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 1 1 1 1 1 1 2 2 1 1 2 3 2 2 2 2 3 5 3 12 33 7 2 4 2 6 49 25 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 89 88 d 1H J 17 | 88 88 d 1H J 16 | 79 78 dt 1H J 9 18 | 71 71 dt 1H J 9 17 | 46 46 dt 2H J 8 53 | 31 31 t 1H J 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCc2c(Cl)ccc3c2N(CC1)C1CCCC31 | ir: 7 6 4 3 3 4 11 11 13 7 18 6 7 11 20 15 6 4 5 4 20 21 4 4 3 3 1 4 5 2 3 9 4 2 5 4 4 8 4 4 5 30 4 5 6 4 4 6 11 5 10 8 14 62 100 18 4 3 4 4 4 3 6 16 6 6 12 18 9 5 27 19 4 7 25 8 11 12 41 21 12 6 10 9 5 5 4 3 2 2 9 11 16 13 28 57 11 25 27 22 10 7 7 3 2 5 10 10 7 11 17 13 2 4 14 6 7 11 7 10 2 7 11 14 9 13 13 7 6 7 5 8 5 5 10 4 5 8 6 2 3 18 36 4 2 3 3 4 10 4 2 3 18 14 2 1 2 0 19 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 1 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 2 2 1 1 3 2 1 1 3 2 1 2 3 3 2 8 8 10 6 6 10 13 9 8 63 59 31 14 37 36 25 4 4 3 3 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1; 1HNMR: 71 71 d 1H J 86 | 71 70 dd 1H J 7 86 | 38 37 m 1H | 37 36 m 1H | 36 35 dt 1H J 60 114 | 31 30 td 1H J 34 40 | 29 28 td 2H J 10 61 | 29 28 m 4H | 24 23 s 2H | 22 21 m 1H | 21 20 m 1H | 20 19 m 1H | 18 17 m 2H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(NC1CCC(O)CC1)c1cc(Br)c(F)cc1F | ir: 2 1 2 1 1 3 2 4 6 10 9 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 4 1 1 8 4 3 3 2 2 1 1 1 2 2 6 4 2 1 1 2 3 2 1 2 9 4 3 9 7 3 2 3 7 17 39 26 25 12 16 16 5 5 4 2 4 5 3 5 3 1 3 4 3 5 78 16 13 27 8 4 2 4 2 5 6 24 4 5 1 4 3 5 12 9 18 14 15 11 6 1 10 11 5 4 6 5 4 7 4 3 1 3 5 1 2 2 2 7 4 5 2 1 1 2 1 2 5 1 1 1 1 1 2 8 14 1 1 1 1 1 22 7 1 1 1 1 1 1 3 4 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 3 2 1 3 2 2 1 2 2 1 1 5 2 3 33 9 0 1 6 5 5 9 18 10 5 2 1 1 2 1 1 2 2 2 4 49 100 9 6 2 1 2 2 0 0 2 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 81 80 t 1H J 43 | 72 71 m 1H | 61 61 d 1H J 95 | 38 37 pd 1H J 47 57 | 34 33 dp 1H J 60 95 | 30 29 d 1H J 46 | 19 17 m 4H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N(C(C)=O)c2cc(Cl)cc(Br)c2O)cc1OC1CCCC1 | ir: 6 7 7 5 4 7 9 8 5 8 11 9 7 29 22 14 47 8 24 15 6 19 23 18 16 12 9 7 24 5 55 6 9 4 12 19 11 8 15 7 12 12 7 5 5 4 5 6 6 2 3 4 5 21 31 20 13 2 3 5 6 5 4 7 6 3 46 16 11 7 19 10 8 6 8 6 5 4 5 4 3 4 3 3 6 26 12 7 11 9 8 15 66 19 62 98 12 7 4 4 3 3 17 9 11 16 37 18 17 14 9 8 9 13 4 4 6 4 8 9 11 8 8 5 7 8 17 17 9 3 3 46 13 4 4 11 43 8 6 3 2 4 3 5 3 19 37 12 7 0 46 12 6 18 13 15 3 3 3 5 21 3 5 37 4 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 3 3 3 3 2 3 3 2 3 3 2 2 2 2 2 3 2 2 3 2 3 2 3 3 2 2 3 3 2 2 2 2 3 3 3 3 3 4 6 3 3 3 4 4 4 6 6 3 7 5 11 21 56 32 43 100 47 24 14 25 82 31 10 8 5 4 3 3 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 78 77 s 1H | 76 75 d 1H J 20 | 75 74 d 1H J 22 | 71 70 d 1H J 21 | 69 69 d 1H J 86 | 69 68 dd 1H J 22 86 | 48 47 p 1H J 37 | 39 38 s 3H | 23 23 s 3H | 20 19 m 1H | 19 18 m 4H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C[C@@H]1CCc2cc(OCCc3cccc(Cl)n3)ccc21 | ir: 3 5 2 4 2 7 4 2 1 2 4 2 2 1 1 1 1 1 1 2 2 1 2 2 1 3 2 1 6 1 1 3 2 2 4 1 3 1 1 1 1 1 2 3 2 17 52 9 9 2 2 5 4 2 4 8 9 2 2 1 2 2 4 13 8 4 6 14 6 14 7 3 2 4 2 3 1 5 8 3 2 4 2 0 1 2 18 2 3 2 3 8 4 3 2 2 4 4 2 2 3 4 5 2 2 3 2 5 2 2 1 2 4 4 5 3 2 3 1 2 2 4 2 9 3 4 4 3 7 2 3 6 4 8 3 7 13 57 20 4 3 6 5 7 21 7 3 1 1 7 10 2 5 23 34 66 8 4 1 2 1 3 3 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 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 2 1 2 3 4 2 5 2 3 1 4 4 3 17 17 6 18 100 26 14 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 74 t 1H J 78 | 71 70 m 3H | 69 69 dt 1H J 9 19 | 68 68 dd 1H J 21 87 | 44 44 t 2H J 58 | 42 41 q 2H J 64 | 33 32 m 3H | 30 29 ddddd 1H J 7 16 55 73 139 | 28 27 m 2H | 26 25 dd 1H J 77 165 | 22 21 dddd 1H J 46 55 73 133 | 20 19 m 1H | 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. |
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F | ir: 17 4 6 3 3 5 7 6 4 4 7 16 15 12 13 5 4 7 12 26 44 100 71 37 15 10 8 7 4 3 1 3 4 1 2 2 1 1 2 2 2 2 2 8 18 21 6 4 5 5 8 12 70 24 5 1 3 9 3 3 10 5 2 1 3 5 4 1 7 7 2 1 2 3 3 2 15 15 23 52 31 11 5 4 4 4 1 4 4 4 3 2 5 3 4 9 6 22 34 7 15 4 5 5 8 4 2 5 5 4 1 3 3 10 13 11 33 10 14 16 16 14 8 7 3 1 1 4 3 2 4 9 6 8 2 3 9 3 2 4 8 30 17 55 7 14 8 4 5 4 2 0 22 4 2 3 1 2 9 17 2 2 1 1 1 1 2 4 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 3 3 1 2 6 12 8 8 9 9 71 19 14 7 5 3 5 4 4 18 32 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 83 d 1H J 79 | 82 82 dd 1H J 13 69 | 78 78 m 1H | 75 75 dd 1H J 71 82 | 73 72 d 1H J 79 | 43 42 s 2H | 39 38 s 3H | 32 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ncnc2ccc(-n3c4c(c5ccccc53)CN3CCC4CC3)cc12 | ir: 0 1 1 4 4 4 1 1 3 1 7 2 1 1 18 3 4 5 13 31 17 1 3 6 8 3 3 3 11 3 1 3 2 1 1 8 1 0 13 4 25 34 64 8 3 3 0 6 34 21 10 13 4 3 8 27 9 40 22 5 5 2 2 2 2 1 1 2 7 11 5 8 7 2 5 2 2 2 2 3 12 9 100 17 13 1 3 1 1 3 2 1 1 1 1 10 2 5 41 5 8 1 0 1 3 3 16 3 3 16 1 2 9 8 4 1 1 3 2 2 3 4 6 24 18 8 13 2 16 5 2 1 1 0 0 0 1 2 3 15 7 46 4 2 3 10 4 3 3 5 5 16 13 2 4 54 3 32 6 2 1 1 1 0 1 0 2 13 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 1 2 1 1 2 3 2 4 4 14 6 33 45 23 47 6 2 3 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 82 81 d 1H J 68 | 80 80 d 1H J 22 | 79 78 dd 1H J 22 68 | 78 77 dd 1H J 14 68 | 76 76 dd 1H J 15 62 | 73 72 ddd 1H J 13 62 74 | 72 72 td 1H J 15 70 | 41 40 d 5H J 71 | 35 34 p 1H J 53 | 30 29 ddd 2H J 46 73 120 | 28 27 ddd 2H J 46 73 120 | 22 21 dddd 2H J 46 54 73 118 | 20 19 dddd 2H J 46 53 73 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CNc1ccc(Cl)cc1-c1ccccc1 | ir: 1 1 1 1 1 1 0 2 4 1 11 4 2 4 3 4 13 14 11 9 8 20 85 27 18 11 4 7 9 4 4 6 2 3 2 1 1 4 3 1 7 1 16 1 1 1 1 2 1 1 2 1 4 6 11 3 1 0 0 1 0 0 0 0 0 1 5 3 4 1 1 2 1 4 2 3 6 4 3 20 3 3 3 2 4 2 3 2 1 2 4 1 1 1 1 2 2 5 3 4 1 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 2 3 8 4 3 2 5 14 6 2 2 1 1 1 1 1 0 2 3 2 3 1 1 1 2 3 8 20 7 4 5 3 20 3 3 3 6 2 1 1 1 0 0 2 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 1 0 1 1 1 1 2 6 12 44 6 2 2 3 1 1 2 3 2 100 6 3 4 1 1 1 1 1 1 1 1 3 4 10 11 12 5 4 5 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; 1HNMR: 76 75 d 1H J 26 | 75 74 m 2H | 74 73 m 3H | 72 71 dd 1H J 26 86 | 69 69 d 1H J 86 | 65 65 t 1H J 63 | 40 40 d 2H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCN(C)C(C)C1(C)CCCOCC1CC1 | ir: 9 7 6 7 9 11 12 7 4 2 3 2 4 4 3 7 15 31 6 1 1 4 2 4 3 4 1 1 1 1 2 1 3 3 17 15 19 10 8 18 27 51 9 10 2 0 5 4 8 2 3 3 5 1 3 2 7 5 3 6 3 1 8 4 17 12 23 17 52 15 29 35 34 29 26 28 12 25 30 37 42 75 100 11 12 14 10 10 14 8 11 9 12 52 49 35 22 41 48 28 32 15 24 14 15 15 20 15 11 7 7 10 7 10 6 9 8 19 6 13 23 9 19 13 11 5 11 7 9 3 1 10 23 18 29 15 9 8 4 3 4 2 4 2 6 10 21 18 4 6 5 5 3 3 4 3 2 1 1 1 2 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 1 1 1 0 1 1 1 0 0 1 1 1 3 3 5 7 5 11 7 10 7 5 7 5 7 13 17 61 34 9 21 19 14 4 14 19 13 5 2 3 1 1 2 2 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 35 34 m 2H | 31 31 d 2H J 46 | 27 26 m 2H | 26 25 ddd 1H J 55 82 116 | 23 23 d 3H J 14 | 17 16 ddt 1H J 55 82 123 | 16 16 m 1H | 16 15 m 1H | 15 14 m 2H | 14 13 ddt 1H J 56 82 123 | 13 12 ddd 1H J 87 103 117 | 12 11 pt 1H J 46 64 | 10 10 d 3H J 68 | 9 8 m 6H | 5 4 m 2H | 2 1 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1ccc(Nc2cc(CC)nc(-c3cccc(Cl)c3)n2)cc1 | ir: 3 4 6 4 2 4 10 15 23 8 4 8 2 2 1 2 5 4 2 3 2 4 2 3 6 6 4 3 3 3 4 2 3 3 4 5 23 24 35 15 17 17 9 7 2 3 5 3 4 3 3 3 2 6 3 21 13 12 13 2 1 2 3 8 11 11 10 8 10 9 2 2 1 1 3 3 3 2 2 1 2 1 1 1 1 0 1 1 1 2 2 5 3 3 1 1 2 4 7 8 5 12 10 6 9 4 4 6 2 4 3 2 3 2 5 5 3 3 3 5 15 6 5 4 9 5 4 4 3 6 3 2 2 2 3 1 2 5 3 23 16 17 3 8 27 37 71 3 2 14 19 11 16 21 1 6 1 3 11 100 8 1 2 21 3 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 2 2 2 1 1 4 3 4 14 9 27 51 44 14 4 5 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 9 8 37 15 5 3 3 1 1 1 2 1 1 1 1 1 1 1 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 80 79 ddd 1H J 15 22 93 | 78 78 t 1H J 21 | 74 73 dd 1H J 79 93 | 74 73 dt 1H J 16 79 | 73 72 m 4H | 61 61 t 1H J 9 | 42 41 q 2H J 66 | 36 35 t 2H J 8 | 28 27 qd 2H J 8 71 | 14 13 t 3H J 71 | 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. |
O=C(O)c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1 | ir: 7 7 5 5 5 4 4 4 5 8 9 7 9 13 23 12 5 11 8 7 10 11 20 75 1 8 9 3 3 7 6 4 9 9 6 4 5 9 15 11 14 10 5 3 4 6 5 5 6 7 5 4 5 6 4 3 5 6 4 3 5 6 5 3 5 13 25 8 7 6 4 4 5 5 4 4 5 6 33 44 7 5 4 4 5 6 5 4 5 7 7 5 5 5 4 4 7 9 10 9 11 9 8 4 5 5 5 5 6 7 4 5 5 18 18 10 7 5 4 8 8 5 4 9 11 7 7 5 5 5 7 7 5 4 4 5 5 4 4 5 5 6 9 9 7 4 4 7 21 23 11 5 5 4 4 5 5 4 5 13 10 4 4 5 4 4 4 5 4 4 4 5 4 4 5 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 5 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 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 5 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 5 4 5 6 7 10 11 12 9 6 6 6 4 0 100 53 8 3 5 5 4 4 5 5 4 4 5 5 4 5 7 21 18 10 7 8 7 5 5 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 5 4 4 4 4 4 4 5 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 5 4 4 4 5 4 4 4 5; 1HNMR: 81 81 d 1H J 22 | 80 80 t 1H J 21 | 74 74 d 1H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccccc1Cc1ccccc1 | ir: 2 1 2 3 0 3 15 4 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 3 9 5 0 1 52 5 1 3 2 1 5 7 4 11 90 7 100 49 3 3 47 7 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 5 2 1 6 10 4 2 1 1 2 8 2 1 3 8 3 1 2 1 1 1 1 1 1 10 18 15 17 19 6 10 9 1 1 27 2 0 18 0 1 1 1 1 1 1 8 2 1 1 2 0 7 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 2 5 13 17 10 6 1 3 5 6 8 6 2 2 10 18 3 2 2 12 2 5 1 2 3 1 6 28 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 2 2 4 5 9 14 19 84 48 24 4 6 2 3 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 dd 1H J 14 77 | 75 75 td 1H J 14 74 | 75 74 m 2H | 73 72 m 2H | 72 72 m 3H | 41 41 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1ccc(CN2C(=O)C3(COc4cc5c(cc43)OCCO5)c3ccccc32)o1 | ir: 5 3 2 5 6 10 2 5 27 8 2 1 0 8 5 5 7 6 7 8 5 6 2 2 5 4 4 2 2 1 1 1 4 7 5 3 5 10 10 8 5 30 19 46 24 13 3 1 2 1 2 3 5 1 3 2 7 5 4 14 18 4 4 2 14 7 3 12 37 1 5 13 9 4 6 24 10 4 1 2 1 1 4 7 6 4 10 3 4 3 7 5 7 5 3 3 10 5 3 2 1 3 1 1 1 0 2 1 1 1 4 3 1 19 9 9 0 3 11 11 17 8 11 10 11 23 29 13 5 3 3 5 2 3 4 11 2 1 10 1 3 4 10 1 0 4 5 3 15 15 25 18 100 13 6 2 1 1 4 5 1 0 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 1 2 2 3 0 0 2 1 1 2 8 16 6 6 68 36 14 12 7 6 5 4 2 2 1 2 0 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 74 73 m 1H | 73 72 m 2H | 72 71 m 2H | 70 70 s 1H | 66 66 s 1H | 66 65 dt 1H J 9 60 | 55 54 m 2H | 51 50 d 1H J 115 | 48 48 d 1H J 114 | 43 43 m 2H | 43 42 m 2H | 32 32 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-n2nc(C(=O)N3CCSC3)cc2-c2cc(F)cc(Cl)c2)ccn1 | ir: 5 4 3 3 4 4 6 3 1 1 3 2 2 2 4 4 17 14 8 5 1 2 1 1 1 2 1 1 6 4 4 13 8 2 5 2 6 1 2 1 3 1 3 2 2 14 9 5 2 2 2 3 2 2 1 5 2 6 1 2 2 1 2 5 14 25 15 14 13 13 28 22 6 12 16 10 4 2 1 2 17 2 8 8 2 1 1 1 2 3 2 6 6 5 2 2 5 10 1 2 2 4 1 6 5 4 15 2 1 1 1 2 4 2 3 2 6 10 3 2 6 5 10 14 1 3 2 3 2 100 0 6 38 2 2 5 5 24 2 2 3 0 37 1 1 1 1 8 9 7 5 2 7 32 1 7 18 4 9 2 4 10 8 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 3 2 2 2 2 5 7 7 17 15 58 29 15 17 9 5 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 d 1H J 47 | 76 75 d 1H J 22 | 74 74 dd 1H J 22 48 | 74 73 m 3H | 72 72 dt 1H J 22 121 | 46 45 d 2H J 11 | 39 38 dd 2H J 36 43 | 31 31 dd 2H J 37 44 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1nc(NC(=O)c2cc(Br)ccc2O)sc1C#N | ir: 2 3 9 2 1 2 4 2 0 2 3 1 1 5 6 2 2 4 4 1 2 3 3 3 2 5 3 2 6 5 7 3 5 7 5 6 2 3 3 1 2 4 4 2 7 9 14 9 9 5 3 2 6 9 10 2 2 3 2 1 2 4 4 2 2 3 2 1 3 3 1 1 2 2 2 2 18 18 5 6 6 7 4 5 32 13 5 1 5 8 4 2 2 3 1 1 3 3 1 2 4 2 1 1 3 2 0 1 3 3 2 4 5 2 0 2 3 2 2 4 5 4 1 2 4 2 2 3 3 3 2 3 3 1 1 2 4 5 1 2 5 1 1 3 3 0 4 27 100 5 3 5 10 6 7 6 2 1 2 3 2 4 3 3 2 1 1 3 2 0 2 3 2 1 2 3 2 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 1 0 2 3 2 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 3 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 3 5 4 7 7 9 5 4 3 2 3 3 2 21 34 4 1 1 2 2 2 1 2 2 1 2 3 7 4 5 26 30 7 2 4 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 82 81 d 1H J 25 | 76 76 dd 1H J 25 89 | 70 70 d 1H J 88 | 15 15 s 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(NC(=O)c2cccs2)cc2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21 | ir: 3 2 3 4 5 10 5 5 4 5 2 2 1 2 1 1 1 1 1 2 5 7 19 6 4 2 2 1 1 3 3 6 7 22 15 4 6 30 20 21 38 32 10 9 3 10 10 15 4 2 5 9 24 12 13 12 4 1 1 1 2 1 16 4 3 1 1 1 1 4 4 2 1 1 1 1 1 1 6 2 2 2 1 2 2 1 1 0 1 1 0 1 2 3 0 0 2 7 15 3 1 2 9 3 2 1 0 1 4 10 15 7 13 9 4 8 4 2 2 4 9 2 5 11 6 4 27 4 2 2 7 14 10 1 1 2 7 1 25 6 5 3 2 15 43 39 8 27 3 2 4 8 12 82 100 4 3 46 14 4 1 11 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 1 0 1 1 0 1 2 1 2 4 6 4 7 19 37 35 7 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 3 1 11 28 40 80 10 7 5 1 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 s 1H | 87 86 dt 1H J 11 20 | 85 84 ddd 1H J 14 21 42 | 81 81 dd 1H J 17 54 | 80 79 dd 1H J 17 54 | 79 78 dd 1H J 17 65 | 78 77 m 2H | 73 72 m 2H | 72 71 dd 1H J 54 65 | 72 71 s 1H | 66 66 t 1H J 61 | 50 49 dt 2H J 9 62 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncc(-c2ccon2)cn1 | ir: 5 2 0 3 5 5 2 11 6 3 2 3 5 3 1 3 5 2 1 3 6 2 1 3 3 1 4 3 10 1 2 6 11 25 7 50 6 11 13 25 25 17 5 5 3 2 2 5 3 3 3 4 3 1 12 11 15 12 3 5 2 3 7 8 4 4 4 5 3 3 5 5 4 2 4 4 4 12 9 49 7 30 6 4 2 1 3 3 2 5 6 5 4 3 4 3 3 3 4 3 1 2 4 2 1 2 4 2 1 2 4 3 2 3 8 21 3 6 5 3 1 3 5 6 4 7 8 3 3 6 5 47 24 4 3 2 2 3 6 2 6 100 8 17 9 10 4 2 2 4 6 11 7 13 6 13 3 4 3 1 3 7 17 89 5 3 3 2 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 2 1 2 4 3 2 3 5 6 5 3 3 3 4 6 6 18 13 14 20 5 2 3 4 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 89 89 s 2H | 88 88 s 1H | 68 68 s 1H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(CC2C(=O)N(c3ccc(N4CCOCC4)cc3)C(=O)N2Cc2ccncc2)c1O | ir: 11 6 2 4 2 8 3 11 19 6 3 7 5 6 8 3 8 13 3 5 7 7 14 5 6 8 7 4 5 5 14 7 3 4 3 4 9 17 5 5 3 8 6 11 46 14 11 9 6 4 4 5 3 27 19 11 6 8 11 14 7 0 22 16 8 6 4 3 4 5 13 12 12 28 6 7 1 2 2 4 2 4 7 18 47 13 5 7 11 12 8 7 3 6 5 8 5 13 11 21 7 30 4 5 5 6 3 7 6 6 7 29 4 4 3 2 2 3 3 6 5 5 3 3 6 4 2 2 1 4 2 1 2 3 4 12 8 12 5 4 8 4 2 2 1 2 2 8 30 14 11 80 12 9 4 7 78 6 3 8 20 2 2 3 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 3 2 2 1 2 1 1 1 1 2 2 4 3 5 3 2 2 4 4 4 7 13 16 19 49 74 36 12 6 5 3 11 54 100 11 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 m 2H | 74 74 m 2H | 73 72 dq 2H J 8 38 | 70 70 m 2H | 69 69 m 2H | 69 69 d 1H J 13 | 52 52 dt 1H J 10 127 | 50 49 dt 1H J 9 128 | 49 49 t 1H J 70 | 42 41 s 1H | 39 38 m 4H | 35 34 ddd 1H J 8 71 141 | 32 31 m 5H | 22 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNS(=O)(=O)c1ccc(Br)s1 | ir: 1 3 4 7 9 8 8 3 2 4 5 8 18 14 7 6 3 6 3 3 2 3 4 5 10 9 6 6 5 10 23 13 13 16 17 18 26 26 15 21 8 32 20 39 22 30 39 33 10 28 12 6 13 10 12 13 24 26 16 26 28 46 9 12 22 13 3 5 4 2 3 3 1 1 3 30 20 8 9 27 6 5 15 9 15 13 24 48 49 11 3 1 2 3 1 1 2 1 0 1 2 1 0 1 3 2 1 4 4 2 2 4 38 15 31 37 34 26 32 22 29 36 12 6 7 5 0 3 2 2 1 2 4 1 1 7 11 21 18 14 13 20 6 5 3 3 14 5 1 2 1 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 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 2 2 1 1 2 1 2 2 2 3 2 3 30 100 58 6 3 2 3 2 4 5 5 6 15 26 35 23 20 17 25 40 94 70 37 16 5 7 3 4 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1; 1HNMR: 75 75 d 1H J 79 | 73 73 t 1H J 52 | 72 72 d 1H J 77 | 39 39 d 2H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCN(C(C)=O)c1ccccc1-c1ccccc1 | ir: 4 6 3 2 3 2 4 4 3 1 1 1 5 2 3 3 2 1 2 3 2 3 4 5 2 1 3 4 35 15 9 9 9 3 3 10 3 2 20 74 19 30 27 22 30 5 2 0 1 1 1 1 0 1 1 1 1 1 1 0 1 2 2 3 2 0 2 2 15 4 11 11 8 8 8 8 7 6 5 2 1 2 2 3 3 1 1 1 1 1 0 1 1 2 1 2 3 4 2 3 5 6 8 4 5 2 2 5 9 14 6 7 7 7 9 5 5 7 11 12 6 7 3 4 3 3 6 6 4 12 10 11 11 6 7 10 13 16 6 10 12 3 9 15 32 52 27 25 74 22 3 5 2 1 2 1 1 6 4 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 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 4 2 2 5 5 9 3 1 2 3 3 4 15 13 31 7 29 63 100 21 15 10 3 3 1 0 2 2 1 0 1 2 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 76 dd 1H J 15 77 | 75 73 m 7H | 73 73 dd 1H J 17 71 | 42 41 q 2H J 66 | 39 39 t 2H J 64 | 25 24 t 2H J 88 | 21 21 s 2H | 20 20 tt 2H J 65 88 | 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. |
COC(=O)c1cc(OCc2ccccc2)n(C)n1 | ir: 7 5 5 3 5 5 11 45 35 8 10 4 2 3 1 2 3 2 0 1 2 1 1 1 2 2 3 6 9 23 8 13 8 4 2 5 2 6 19 14 12 23 7 3 2 1 2 2 2 1 3 1 1 1 1 1 1 1 1 1 1 5 12 5 4 4 7 10 14 9 8 4 9 9 6 11 4 2 3 3 4 12 3 2 1 1 3 2 10 34 3 2 1 1 2 2 1 3 10 2 0 1 1 1 0 1 2 3 3 3 2 1 1 2 4 3 3 38 10 9 11 3 4 9 3 3 2 7 38 49 1 2 2 7 18 38 9 5 11 1 3 5 6 6 4 2 4 8 2 2 3 14 13 2 2 1 3 1 43 5 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 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 2 2 1 1 1 0 1 2 3 2 1 3 3 2 4 7 10 8 22 100 37 20 18 13 14 5 3 4 4 4 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 74 74 ddt 2H J 9 16 66 | 74 73 m 2H | 73 73 ddt 1H J 15 60 78 | 63 63 s 1H | 53 53 d 2H J 9 | 38 38 s 3H | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1c2ccccc2-c2ccc(Cl)cc2N1C(=O)c1cccc(O)c1 | ir: 3 3 3 3 5 4 5 3 4 4 4 6 2 3 3 3 2 3 3 2 3 3 2 2 2 4 3 3 2 2 3 2 3 3 3 3 4 3 9 59 8 22 13 3 3 10 19 20 20 5 3 2 3 4 5 4 3 3 2 2 3 4 3 3 3 3 2 3 6 17 6 8 9 7 4 5 6 12 27 20 6 25 38 27 3 3 2 6 12 6 4 5 5 3 3 2 3 4 4 3 3 2 3 2 2 3 4 6 3 4 6 8 3 3 2 3 3 4 3 3 5 8 6 13 11 4 4 6 6 2 2 3 10 19 9 4 16 7 3 3 10 24 12 4 5 17 16 23 25 4 4 5 6 13 9 6 7 3 3 2 7 3 3 3 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 3 3 2 2 3 3 3 4 3 4 5 9 12 18 66 16 8 11 7 5 6 7 100 48 0 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 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 86 85 s 1H | 79 79 dd 1H J 13 82 | 78 78 m 2H | 75 74 dddd 3H J 19 30 69 81 | 74 73 t 1H J 82 | 73 73 dd 1H J 21 85 | 73 72 td 1H J 13 79 | 72 72 t 1H J 21 | 70 69 ddd 1H J 11 21 84 | 52 51 qd 1H J 7 79 | 15 14 d 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])cc1 | ir: 0 15 12 10 11 24 11 25 16 37 21 17 34 18 12 7 12 10 7 8 5 7 6 5 24 8 4 7 9 9 15 13 19 6 6 5 8 7 21 20 100 22 33 16 12 13 6 9 8 11 6 6 18 35 8 6 7 9 7 2 6 7 8 7 39 75 22 9 9 18 8 7 7 8 7 9 9 12 10 5 13 43 8 12 99 47 12 10 18 24 8 5 5 9 10 8 8 24 38 17 18 9 5 6 5 4 5 4 7 6 7 6 4 6 7 19 15 18 11 9 14 19 12 9 17 39 12 6 11 6 6 10 12 11 35 71 15 13 15 9 6 9 10 14 7 7 16 39 10 21 31 88 12 5 4 4 4 4 4 4 5 6 4 4 3 3 4 4 4 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 4 5 3 3 4 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 4 4 3 4 3 4 4 5 5 5 4 5 6 7 7 6 5 5 9 9 7 9 18 18 41 61 63 16 13 6 9 5 5 4 5 5 4 3 4 4 3 3 3 4 3 3 4 4 3 3 4 4 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 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; 1HNMR: 77 77 m 2H | 75 74 m 2H | 74 73 m 5H | 52 51 s 2H | 49 49 ddd 1H J 25 53 90 | 40 39 dd 1H J 25 111 | 39 39 ddd 1H J 64 92 121 | 37 36 ddd 1H J 49 77 92 | 35 34 ddd 1H J 64 92 119 | 30 30 dd 1H J 53 110 | 24 24 d 2H J 11 | 23 22 dddd 1H J 49 65 93 115 | 19 18 dddd 1H J 64 77 91 115 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cn(-c2cccc(N)c2)cn1 | ir: 10 8 6 7 4 3 3 6 4 7 8 3 4 3 2 3 4 3 2 4 6 3 5 16 6 4 2 3 4 4 4 4 5 4 3 5 10 9 5 7 31 8 4 4 4 5 4 25 67 3 2 8 4 0 3 9 8 0 3 7 17 9 4 5 3 1 3 7 13 2 3 5 3 2 5 11 7 3 5 6 7 8 11 10 4 4 17 4 5 8 14 6 4 3 5 8 6 4 6 5 5 7 15 13 7 4 4 14 6 7 7 4 4 4 8 6 3 6 9 5 4 8 12 6 5 8 29 15 6 7 10 4 4 6 4 4 3 5 5 3 7 7 7 11 16 7 5 2 2 4 4 1 6 15 28 5 6 35 19 5 5 7 16 7 3 4 12 29 3 3 3 2 3 3 3 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 2 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 3 3 2 2 4 4 3 3 4 3 3 6 4 3 2 3 4 3 2 3 4 4 4 8 15 17 5 21 100 87 52 9 4 3 4 3 3 3 3 3 3 3 2 3 3 4 19 33 4 2 3 3 3 2 2 4 3 3 67 44 4 3 4 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2; 1HNMR: 83 83 d 1H J 16 | 82 82 d 1H J 16 | 73 73 m 1H | 71 71 ddd 1H J 12 22 68 | 68 68 t 1H J 21 | 67 66 ddd 1H J 12 22 73 | 41 41 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(C)(OCC)n1cccn1 | ir: 1 1 0 0 1 3 9 5 4 18 5 3 3 3 5 2 2 1 0 2 4 1 1 2 2 4 5 1 1 0 1 1 1 0 0 1 1 4 11 9 100 84 10 8 3 2 2 1 1 1 1 2 1 1 1 1 3 1 1 1 1 2 2 3 6 3 5 12 13 5 4 4 17 7 8 4 8 3 3 5 1 1 1 0 1 1 2 4 4 76 15 4 3 3 4 5 3 9 16 11 28 54 25 44 2 3 2 2 0 3 9 28 5 4 6 2 3 5 5 2 0 1 2 2 2 8 9 11 27 14 3 16 2 1 1 1 1 1 2 2 1 13 91 9 3 4 2 2 2 9 7 21 7 4 3 2 1 1 1 0 0 1 0 0 0 0 0 0 1 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 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 1 1 1 1 1 1 4 8 2 2 0 1 4 3 1 1 2 2 4 4 27 28 3 3 5 7 6 26 40 27 6 4 2 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 74 dd 2H J 22 88 | 66 65 dd 1H J 17 28 | 37 36 dq 2H J 53 108 | 36 35 dq 2H J 53 108 | 22 21 s 2H | 13 12 t 6H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1cc(F)cc(F)c1CCC(=O)OCC | ir: 3 4 4 5 3 5 5 3 2 4 2 3 4 2 2 3 5 8 3 3 2 2 2 6 3 6 3 2 3 7 2 2 1 1 1 1 1 1 1 3 4 2 3 4 6 3 2 2 2 0 1 3 2 1 1 3 2 4 2 2 4 3 4 8 7 7 19 25 7 16 3 3 7 11 6 15 3 2 1 1 1 1 1 1 1 1 7 2 1 1 2 2 2 2 4 6 32 24 19 16 10 4 6 2 4 10 5 6 1 5 9 11 22 13 25 11 10 9 8 12 10 7 11 8 6 7 6 5 5 8 5 4 5 5 5 4 2 4 3 5 5 12 12 13 77 35 18 5 3 1 1 2 2 1 2 50 2 3 2 0 100 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 2 1 2 2 2 2 3 6 7 9 6 3 2 4 4 12 19 20 9 38 80 10 4 3 3 1 1 2 2 3 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; 1HNMR: 68 67 td 1H J 21 121 | 67 67 ddt 1H J 9 22 121 | 42 41 q 4H J 66 | 31 30 td 2H J 46 84 | 30 29 td 2H J 7 84 | 27 26 dt 4H J 85 134 | 13 12 t 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C#CC(C)O | ir: 2 2 2 3 5 4 3 3 3 2 2 2 3 3 2 3 2 2 2 2 2 1 1 2 2 2 2 2 3 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 4 3 5 2 5 5 6 4 4 2 2 2 2 2 2 3 5 9 13 21 11 16 6 8 3 3 2 2 2 5 8 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 3 2 3 4 2 2 3 8 8 5 7 4 5 3 3 2 2 2 2 2 2 2 2 2 6 4 7 4 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 3 3 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 3 3 2 8 8 16 14 4 8 8 6 8 3 2 3 4 3 1 3 17 55 66 100 5 5 5 1 0 3 3 2 1 3 3 3 5 5 9 4 4 4 3 2 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 47 46 qd 1H J 58 70 | 29 28 d 1H J 59 | 24 24 s 3H | 15 15 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C2(CC(=O)O)C(=O)Nc3ccc(Cl)cc32)c1OC | ir: 2 5 8 6 2 4 7 7 23 16 37 84 45 42 13 11 15 15 46 57 44 46 23 19 24 6 7 10 6 3 2 8 5 1 3 20 25 30 7 8 14 6 9 11 16 50 29 26 15 4 5 10 9 94 44 2 2 6 2 3 2 2 10 10 15 10 8 9 10 7 4 3 3 10 14 16 17 36 69 57 16 10 9 9 14 10 24 13 8 4 3 1 2 2 3 3 3 3 11 80 24 7 6 17 21 2 2 2 1 3 2 11 2 5 12 9 8 6 7 6 19 12 12 7 8 7 8 6 4 6 18 51 21 19 8 16 5 2 5 17 16 18 60 98 11 11 6 2 5 10 5 4 11 3 8 100 96 20 13 3 15 11 7 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 2 1 1 2 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 4 8 4 3 6 3 3 3 5 16 14 24 37 70 51 46 12 8 5 3 2 5 7 83 31 4 3 1 1 3 3 2 5 3 3 8 32 58 30 19 17 3 3 7 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 89 89 s 1H | 76 75 d 1H J 21 | 74 73 d 1H J 76 | 73 72 dd 1H J 21 78 | 70 70 dd 1H J 13 77 | 70 69 t 1H J 76 | 69 68 dd 1H J 15 75 | 39 38 d 7H J 22 | 36 36 s 1H | 34 34 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(O)cc(N(CC2CC2)C(C)=O)c1 | ir: 7 7 4 5 6 2 4 2 3 3 2 3 2 4 2 4 3 5 5 8 8 3 2 4 6 2 2 3 4 5 4 4 4 2 1 4 4 2 2 3 6 0 3 13 8 2 1 2 2 1 2 3 1 0 1 3 1 0 1 2 1 1 2 2 7 11 27 39 13 7 4 9 3 1 3 4 2 1 3 5 3 9 22 37 22 11 14 17 5 3 3 2 0 2 3 2 1 1 2 2 3 4 3 2 0 1 5 11 16 5 3 2 1 3 17 11 4 11 4 6 1 6 3 2 3 3 3 4 3 9 8 7 21 18 5 1 1 2 2 1 0 3 3 4 3 100 95 18 32 12 5 10 15 3 2 1 1 2 1 1 2 9 11 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 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 2 1 1 1 2 2 2 1 2 2 3 3 4 2 2 2 3 2 1 2 3 4 3 9 7 14 11 27 28 21 12 8 4 5 8 11 74 45 3 4 4 1 0 2 2 1 0 2 2 0 1 2 2 0 0 2 2 1 1 2 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0; 1HNMR: 76 75 t 1H J 21 | 73 73 t 1H J 22 | 73 73 s 1H | 67 67 t 1H J 22 | 40 39 d 2H J 46 | 39 39 s 3H | 20 20 s 3H | 14 13 pt 1H J 46 60 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](CO)NC(=O)c1ccc(OCc2c(-c3ccc(F)cc3)noc2CO)cn1 | ir: 3 7 5 5 7 5 10 8 5 7 9 4 9 7 7 4 11 7 8 8 12 8 7 12 8 6 8 6 5 4 6 7 7 4 16 100 17 7 6 4 3 5 12 35 11 7 3 3 4 4 3 7 3 6 11 46 9 9 4 2 3 5 3 2 3 4 5 7 12 13 10 5 3 3 4 3 2 4 2 4 4 5 3 3 4 11 13 11 31 28 22 18 28 19 23 21 25 18 16 8 11 6 1 3 4 4 1 2 3 3 1 3 4 11 7 6 4 4 0 4 5 4 11 8 10 5 3 2 5 7 37 29 9 3 2 3 2 2 1 2 3 3 7 11 27 39 24 14 6 5 4 8 13 8 3 2 2 1 1 3 2 3 2 3 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 1 1 2 1 1 2 3 2 0 2 2 1 0 2 2 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 4 3 2 2 3 3 2 3 3 4 4 6 16 33 55 32 23 9 32 30 11 22 7 8 6 3 1 2 3 2 3 3 4 2 2 4 5 5 11 23 20 4 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 83 83 d 1H J 19 | 80 80 d 1H J 83 | 76 76 m 2H | 74 73 d 1H J 99 | 73 73 dd 1H J 19 83 | 72 71 m 2H | 55 54 s 2H | 48 47 d 2H J 65 | 42 42 t 1H J 65 | 38 37 m 2H | 35 35 dt 1H J 50 119 | 33 32 t 1H J 51 | 17 16 dqd 1H J 53 67 134 | 15 14 dqd 1H J 52 67 134 | 9 8 td 3H J 15 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCN1CCCCC1)c1cnc(N2CCOCC2)nc1S | ir: 2 3 3 3 2 4 3 2 1 2 2 2 3 3 3 2 2 2 5 6 3 6 3 3 2 3 2 1 2 2 3 3 4 8 2 2 2 3 4 3 23 58 10 28 4 1 4 4 2 2 3 2 3 5 9 3 14 4 2 2 3 5 1 2 2 1 4 2 2 2 2 2 3 6 2 1 2 2 2 1 2 4 18 5 8 3 2 2 2 3 2 1 3 2 3 1 1 2 2 2 3 3 2 2 3 2 1 2 2 2 3 5 5 3 2 2 2 2 1 2 4 2 4 4 3 2 6 11 11 6 2 4 3 4 3 3 3 3 3 3 3 1 3 37 4 15 19 4 13 100 13 2 3 1 2 2 3 2 4 27 9 6 3 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 2 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 2 2 1 2 2 2 4 9 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 2 11 16 9 4 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 80 80 t 1H J 46 | 65 64 s 1H | 39 38 td 4H J 8 55 | 38 37 m 4H | 35 34 td 2H J 46 52 | 28 27 t 2H J 53 | 26 26 m 4H | 17 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. |
O=C1c2ccc(COc3cccc(F)c3)nc2CCN1c1ccc(F)cn1 | ir: 2 2 2 12 5 4 3 5 2 2 2 2 2 2 1 2 1 1 2 1 2 3 2 2 2 4 2 3 2 3 3 2 3 2 4 4 4 4 2 4 6 11 27 9 3 3 5 46 4 2 2 8 8 7 11 10 4 2 6 2 1 2 4 3 6 8 7 8 13 6 3 2 2 10 4 3 2 2 4 3 2 2 4 3 2 2 1 2 8 9 3 2 7 1 1 2 3 2 2 3 1 3 3 2 2 1 1 1 2 2 7 2 2 2 2 1 2 3 4 2 2 7 3 4 3 5 4 8 2 10 1 2 5 4 2 8 100 14 9 11 4 8 8 33 14 4 1 3 5 2 3 3 5 8 23 14 4 1 2 21 93 8 2 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 2 2 2 2 2 2 7 13 8 20 56 49 24 6 5 4 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 dd 1H J 20 141 | 80 79 d 1H J 86 | 75 74 dt 1H J 8 84 | 74 73 ddd 1H J 19 85 103 | 73 72 ddd 2H J 46 82 114 | 68 68 ddd 1H J 11 23 77 | 68 67 dddd 1H J 13 22 79 101 | 66 66 dt 1H J 22 121 | 52 52 d 2H J 7 | 43 42 m 2H | 31 31 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1(COc2ccc(Br)cc2Cl)CC1 | ir: 2 2 1 2 1 2 1 1 1 0 0 1 1 1 1 2 1 0 0 1 5 5 9 4 2 2 1 7 3 1 0 1 3 3 2 3 2 1 2 2 3 2 2 2 3 1 2 10 10 1 3 3 4 6 32 9 4 0 2 1 1 1 1 2 2 5 19 33 26 4 2 1 1 1 1 2 1 2 4 22 17 5 3 4 3 4 4 2 5 2 1 1 1 0 1 4 8 3 5 1 1 1 1 1 0 1 2 2 0 1 1 1 0 2 2 1 1 1 4 1 8 2 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 3 5 2 1 0 1 1 1 8 4 7 4 13 7 10 3 2 2 1 1 3 4 3 1 1 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 0 2 5 5 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 2 8 4 12 5 8 34 100 19 15 8 30 8 4 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 76 75 d 1H J 21 | 74 74 dd 1H J 21 91 | 69 68 d 1H J 91 | 43 43 s 2H | 19 18 m 2H | 16 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc2c(Cl)nc[nH]c-2n1 | ir: 5 3 3 3 4 3 3 3 8 13 4 4 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 10 8 4 3 3 3 3 5 8 2 4 65 14 7 4 3 3 4 4 3 3 4 5 3 4 4 6 86 23 3 3 4 3 5 3 4 3 4 19 4 4 4 7 7 5 7 11 9 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 4 3 3 3 3 4 6 4 9 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 0 87 6 5 10 26 26 6 5 4 3 4 5 3 3 4 4 3 5 5 4 3 3 4 4 3 3 8 5 1 2 100 16 6 6 26 16 7 4 3 3 3 3 7 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 4 3 3 4 3 4 3 6 5 3 4 4 4 6 9 6 3 3 4 4 3 3 3 3 3 3 3 4 4 3 3 4 4 4 3 8 18 37 14 7 7 11 5 3 4 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 85 84 d 1H J 71 | 72 72 t 1H J 13 | 69 68 d 1H J 71 | 28 28 qd 2H J 13 78 | 12 12 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C2C=c3c(cnn3C[C@H](C)N=[N+]=[N-])=C2C(C)(C)C=C1 | ir: 7 15 12 12 6 3 6 4 9 6 6 10 13 27 11 13 17 1 3 4 2 3 1 2 2 2 1 4 6 3 1 2 1 2 2 1 10 5 5 100 53 1 3 2 6 5 11 30 10 3 4 6 4 1 2 2 1 0 4 1 3 9 5 3 6 3 5 6 16 4 12 14 9 16 2 22 8 6 8 5 3 9 4 5 4 2 2 1 2 1 4 5 1 4 21 5 5 7 40 28 10 10 5 2 3 9 8 5 8 3 3 2 2 6 17 6 8 11 16 18 9 4 6 3 9 6 11 31 17 16 15 33 7 14 2 2 0 6 4 4 25 23 9 3 2 6 2 1 2 1 1 0 1 1 1 1 1 4 4 1 2 14 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 5 10 2 2 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 3 3 4 3 3 2 4 7 4 2 3 5 4 4 8 26 60 52 86 55 10 40 40 8 4 5 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 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 83 83 s 1H | 68 68 s 1H | 64 64 m 2H | 43 42 dd 1H J 59 123 | 40 39 dd 1H J 59 122 | 39 38 qt 1H J 59 81 | 24 24 s 3H | 14 14 s 6H | 12 12 d 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1cccc(COc2cccc(Br)c2)c1 | ir: 0 0 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 1 2 3 2 1 1 3 0 0 0 0 0 0 0 0 1 2 3 100 33 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 3 3 3 2 1 0 0 0 0 0 1 1 2 0 0 0 0 0 5 1 1 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 2 1 1 1 0 0 0 0 0 0 0 1 0 0 3 2 1 0 0 0 0 0 0 0 0 0 6 1 5 5 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 11 28 11 5 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 td 1H J 11 21 | 74 74 ddt 2H J 11 20 81 | 74 73 ddq 1H J 10 20 77 | 73 72 td 2H J 9 80 | 71 71 t 1H J 21 | 70 69 ddd 1H J 13 22 79 | 51 51 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2oc(C(=O)C(C)(C)C)c(CC(O)C(C)(C)C)c2c1 | ir: 4 4 9 6 28 12 7 13 13 3 9 16 5 10 7 9 4 7 3 4 1 3 13 9 9 4 4 2 2 2 2 1 1 2 2 1 3 3 1 1 4 3 2 1 1 36 1 2 2 1 2 1 1 3 21 5 2 1 4 4 3 1 11 18 4 5 4 33 8 7 7 5 4 7 4 14 4 1 1 1 2 3 4 4 1 1 1 2 2 4 12 30 31 53 12 11 33 17 9 7 3 1 3 2 1 1 1 1 1 1 3 5 2 2 1 1 0 2 3 5 10 5 15 13 4 3 3 3 3 4 2 2 4 1 1 2 5 2 0 1 1 1 7 2 1 1 2 11 3 41 3 13 3 1 1 2 1 1 1 1 1 0 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 2 1 2 2 1 1 2 1 2 0 2 4 6 12 22 5 4 23 9 9 8 14 100 32 14 12 3 1 2 2 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1; 1HNMR: 74 73 d 1H J 85 | 72 71 d 1H J 27 | 70 69 dd 1H J 27 84 | 39 38 s 3H | 38 37 m 1H | 33 32 dd 1H J 98 175 | 31 30 m 2H | 12 12 s 8H | 10 10 d 10H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(CC#N)C1CCCCC1 | ir: 31 37 31 45 37 25 5 25 36 33 32 25 18 13 8 22 28 24 34 31 28 12 10 21 26 18 19 17 18 11 18 30 27 6 11 20 17 5 9 26 16 8 10 19 14 4 16 37 21 6 13 22 20 9 19 35 30 31 50 38 22 14 25 25 13 5 16 20 11 7 17 21 11 13 25 34 17 18 23 30 16 11 26 21 18 36 45 38 43 62 88 98 63 81 73 27 13 23 26 19 7 9 26 16 7 12 21 17 2 23 29 42 15 54 31 34 17 35 32 28 7 24 29 14 5 19 20 15 13 30 37 23 46 34 30 19 42 27 22 16 9 17 17 7 6 17 14 5 7 16 14 4 7 16 13 3 7 17 13 3 8 18 11 2 9 18 11 1 9 20 10 0 10 20 10 0 11 21 4 31 74 18 9 4 12 17 8 4 12 16 7 5 13 15 6 5 14 14 6 6 14 14 5 6 14 13 5 7 15 13 4 7 16 12 3 8 16 11 3 8 17 11 3 9 17 10 2 10 18 10 2 10 17 9 3 11 17 9 3 12 17 8 4 12 15 7 5 13 15 7 5 13 14 6 6 13 14 6 6 14 13 6 8 15 14 5 8 16 13 9 13 21 18 11 15 22 22 8 16 29 20 13 30 100 48 34 29 19 16 6 12 15 10 5 11 16 8 5 12 15 8 5 12 14 8 6 13 14 7 6 13 13 6 6 13 13 6 7 13 12 6 7 14 12 5 8 14 12 5 8 15 11 4 9 15 11 4 9 16 10 3 10 16 10 4 10 16 9 4 10 15 9 4 11 15 8 5 11 14 8 5 12 14 7 6 12 13 7 6 13 13 7 7 13 12 6 7 13 12 6 8 14 12 5 8 14 11 5 9 15 11 5 9 15 10 4 9 15 10 4; 1HNMR: 36 36 s 2H | 30 29 hept 1H J 59 | 29 28 m 1H | 19 18 dddd 2H J 43 73 102 123 | 16 15 m 4H | 15 14 m 2H | 14 14 m 1H | 14 13 m 1H | 12 11 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CN(NC(N)=O)c1cccc(C)c1 | ir: 0 0 1 1 2 1 1 1 1 0 0 1 2 4 14 6 3 2 2 1 0 4 8 3 1 6 3 4 2 3 3 5 4 3 2 3 2 1 1 2 9 10 2 3 2 2 21 3 2 0 1 2 1 2 2 2 0 0 0 1 0 0 1 4 1 0 1 1 1 0 1 1 1 2 2 2 2 5 1 1 1 3 1 1 0 0 0 1 0 0 1 1 1 1 5 2 0 0 1 1 2 2 2 2 1 1 1 0 0 0 1 1 0 0 1 0 0 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 7 2 2 10 2 1 1 2 9 9 2 3 2 2 1 8 6 47 24 2 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 1 1 1 2 1 1 1 1 3 2 3 13 5 5 2 1 0 0 0 1 1 0 1 1 0 0 1 2 10 21 3 1 2 1 2 10 7 1 4 2 1 2 100 1 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 72 71 m 1H | 70 69 ddd 1H J 12 21 73 | 69 69 m 1H | 68 68 ddt 1H J 9 20 79 | 60 59 s 2H | 43 43 s 2H | 38 37 s 3H | 23 23 t 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(CC)c2cc(-c3cccnc3)ccc2c1=O | ir: 34 18 18 21 39 17 4 12 18 9 1 12 19 10 13 30 22 19 11 14 16 7 8 29 23 7 5 31 33 8 18 33 22 19 32 19 17 10 14 21 17 12 10 17 16 23 100 63 45 30 19 16 12 3 12 31 57 29 13 18 16 0 66 93 28 23 21 21 32 29 21 41 21 14 17 28 18 13 19 16 9 6 19 43 9 6 13 13 4 6 14 12 8 13 18 34 15 10 21 24 8 9 19 17 25 21 22 13 3 11 22 36 73 23 25 19 15 26 28 23 10 14 16 12 9 20 16 17 19 69 31 28 21 31 88 35 7 15 22 22 42 59 17 8 8 26 50 26 68 62 16 18 21 30 43 18 15 28 48 42 13 23 51 75 20 46 31 10 12 17 10 3 9 16 8 2 9 15 8 3 9 14 7 3 10 14 7 4 10 13 6 4 11 13 5 4 11 12 5 5 12 12 5 5 12 11 4 6 12 11 4 6 13 10 3 7 13 10 3 7 14 9 3 8 14 9 2 8 14 8 2 9 14 8 3 9 14 7 3 9 13 7 4 10 13 6 4 10 12 6 5 11 12 6 5 11 12 5 6 12 11 5 6 12 11 4 7 13 14 7 8 15 10 5 8 14 13 5 8 19 14 6 13 30 37 34 50 73 99 31 38 21 17 8 9 14 9 5 10 12 7 5 10 12 7 5 10 12 6 6 11 11 6 6 11 11 6 6 11 10 5 7 12 10 5 7 12 10 4 7 12 9 4 7 13 9 4 8 13 9 4 8 13 8 4 9 13 8 4 9 12 7 4 9 12 7 5 10 12 7 5 10 11 7 5 10 11 6 6 10 11 6 6 11 10 6 6 11 10 5 7 11 10 5 7 12 9 5 7 12 9 4 8 12 9 4 8 13 8 4; 1HNMR: 88 88 t 1H J 9 | 88 87 d 1H J 20 | 87 86 dd 1H J 17 48 | 84 83 d 1H J 88 | 79 78 dt 1H J 19 77 | 76 76 dd 1H J 21 87 | 74 73 dd 1H J 48 76 | 70 70 d 1H J 21 | 45 44 qd 2H J 9 78 | 43 42 q 2H J 71 | 14 14 t 3H J 79 | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)c1cncc(C(=O)Nc2cc(F)c(F)cc2NC2CC2)c1 | ir: 3 2 4 6 3 7 3 2 3 2 4 6 7 5 2 4 4 1 1 3 2 4 3 4 2 2 4 2 4 1 1 2 2 3 2 3 3 3 3 7 22 24 8 6 2 0 1 1 2 1 1 2 1 4 17 3 1 1 1 1 3 2 1 1 2 1 1 2 18 7 2 4 0 1 4 2 5 5 2 1 2 2 5 12 7 7 4 2 1 1 1 2 1 1 2 2 2 2 5 7 3 4 2 2 9 4 1 1 0 1 2 1 2 1 5 7 3 3 3 1 1 1 2 2 2 4 6 2 1 6 15 10 4 3 1 0 0 1 4 14 4 3 2 24 6 8 6 10 6 4 3 2 3 4 6 9 6 4 6 15 3 6 1 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 3 4 2 8 44 5 5 5 2 1 3 8 27 3 1 1 2 1 2 1 2 3 1 4 2 1 5 15 35 100 14 14 7 2 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 90 89 t 1H J 16 | 86 86 t 1H J 17 | 83 83 t 1H J 17 | 74 73 dd 1H J 43 121 | 67 66 dd 1H J 43 121 | 63 62 d 1H J 71 | 39 38 s 1H | 31 30 dp 1H J 46 71 | 16 16 s 5H | 10 9 m 2H | 8 7 dddd 2H J 8 46 81 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCCN3)CC2)ccc1F)c1ccc(Cl)cc1Cl | ir: 0 7 4 6 29 16 5 5 14 25 13 18 22 26 22 8 9 11 10 2 4 5 18 24 8 20 11 11 8 6 30 48 23 13 30 30 28 26 13 5 5 4 2 10 9 4 4 6 5 15 15 22 9 20 48 14 5 3 4 2 4 3 2 1 3 7 12 36 13 8 4 11 11 8 2 3 4 5 3 4 1 2 1 5 2 2 8 8 15 7 5 3 5 7 15 8 4 3 4 6 4 9 18 13 7 11 9 17 9 8 6 16 19 100 68 38 34 9 17 9 15 13 13 7 11 10 32 22 11 13 13 4 9 12 16 4 25 6 6 5 3 1 8 2 3 7 16 63 23 10 4 12 22 6 9 35 34 5 2 1 2 1 0 6 31 15 3 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 1 1 0 0 1 1 1 1 1 1 2 1 1 2 2 2 3 8 4 4 4 4 3 3 7 5 5 17 15 21 99 20 23 3 2 3 3 2 3 2 4 1 3 3 7 3 1 8 11 24 75 22 10 39 69 46 22 18 7 3 2 5 2 2 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 d 1H J 21 | 74 73 dd 1H J 20 81 | 73 72 dd 1H J 6 81 | 71 70 dd 1H J 88 102 | 67 66 ddd 1H J 22 37 88 | 66 65 dd 1H J 22 32 | 53 52 m 1H | 52 51 dd 1H J 35 90 | 36 35 m 5H | 33 32 t 4H J 51 | 33 32 dt 1H J 40 70 | 31 30 dddd 1H J 30 41 54 136 | 29 28 dddd 1H J 28 39 54 136 | 19 18 m 1H | 18 17 m 1H | 17 15 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(F)c(F)c21 | ir: 0 2 3 3 1 3 6 3 0 3 6 6 4 9 9 7 9 11 23 17 15 100 70 8 18 6 8 9 6 9 5 4 4 3 7 2 2 3 8 6 2 2 2 1 2 5 4 5 16 19 29 10 3 3 3 3 5 5 3 2 2 3 3 0 2 2 1 2 3 2 4 10 9 5 3 10 13 8 18 7 3 2 2 3 2 3 20 9 6 7 10 5 9 3 2 3 5 4 1 1 1 1 1 2 2 6 2 2 2 1 1 1 2 2 1 2 4 3 5 3 3 1 5 21 17 3 4 2 2 1 1 2 2 13 1 1 2 2 0 1 1 1 12 14 2 0 1 2 2 0 17 16 3 1 1 3 11 43 35 35 6 7 28 8 1 1 1 0 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 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 3 2 1 2 8 10 6 3 2 1 1 7 3 1 1 1 1 1 0 2 17 15 1 1 1 1 1 1 1 0 1 2 7 51 10 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 89 89 t 1H J 9 | 64 64 d 2H J 46 | 44 44 qd 2H J 9 79 | 14 14 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(C)N2Cc3c(ccnc3C(=O)Oc3ccccc3)C2=O)cnc1-n1cccn1 | ir: 2 4 2 5 3 2 15 6 12 12 5 2 4 4 7 4 2 1 3 2 1 6 2 3 2 2 2 4 13 6 6 8 57 29 30 13 28 36 24 38 72 72 32 14 10 1 10 10 9 4 5 2 2 0 1 2 1 0 1 2 1 1 3 2 5 6 10 34 18 13 5 5 13 20 16 7 3 12 13 7 4 2 5 8 61 11 10 36 27 8 3 4 10 8 7 15 4 3 0 7 22 3 17 4 2 1 4 3 2 12 11 7 4 9 9 3 1 6 27 32 14 8 6 4 13 61 77 5 20 5 6 23 15 18 72 26 14 5 29 7 5 4 67 24 8 14 29 24 20 16 10 34 19 20 78 25 6 0 4 6 2 8 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 2 2 3 3 4 1 2 8 5 3 5 20 24 52 50 100 25 13 16 22 2 6 2 4 2 1 2 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 m 2H | 80 80 d 1H J 53 | 79 78 d 1H J 39 | 77 77 dt 1H J 7 14 | 77 76 d 1H J 18 | 76 75 m 1H | 74 74 m 2H | 73 72 m 2H | 66 65 dd 1H J 18 38 | 51 50 m 1H | 48 48 d 1H J 165 | 47 47 d 1H J 165 | 24 23 s 3H | 16 15 d 3H J 73 | 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(Oc2cc3ccncc3cc2Br)CC1 | ir: 0 2 5 9 29 13 4 4 8 8 14 20 8 4 3 7 2 1 2 9 53 8 6 2 1 1 1 1 1 3 2 1 3 1 0 1 1 2 3 2 1 2 2 1 1 1 6 3 1 1 1 1 1 0 2 5 13 4 2 2 1 2 3 1 1 1 2 10 3 2 4 2 1 4 7 33 3 3 5 4 1 1 1 1 1 1 0 1 5 5 3 3 1 1 1 1 6 3 2 2 3 3 19 31 6 2 1 4 4 6 9 5 21 11 8 7 5 13 9 22 6 7 13 3 4 4 2 7 4 13 3 8 3 1 2 7 22 9 4 5 4 1 1 1 3 4 3 5 3 3 8 100 9 4 6 2 1 1 3 0 0 1 1 0 0 1 1 1 12 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 2 2 2 2 3 1 2 3 6 2 28 2 10 18 27 4 2 3 1 0 1 1 1 0 0 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 91 91 t 1H J 16 | 86 86 dd 1H J 14 46 | 79 79 d 1H J 16 | 76 76 dd 1H J 21 45 | 73 72 m 1H | 46 45 p 1H J 45 | 37 36 ddd 2H J 59 86 124 | 34 33 ddd 2H J 59 86 124 | 23 22 dddd 2H J 44 59 86 130 | 21 20 dddd 2H J 45 59 86 131 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1cc(-c2ccnc(Nc3cccc(O)c3)n2)c2ccnc(Cl)c21 | ir: 1 2 1 5 7 2 4 4 1 1 2 3 2 6 3 7 4 2 8 3 4 7 3 4 6 6 4 4 5 3 3 14 6 7 9 3 15 16 17 10 3 1 2 5 5 20 15 20 8 7 4 3 1 1 1 2 1 1 2 2 1 2 1 11 8 6 8 16 5 3 6 11 18 16 5 8 2 8 18 21 8 12 19 27 13 3 3 2 2 1 4 3 3 2 5 5 2 2 2 3 9 6 19 16 7 2 22 3 37 4 2 1 0 2 2 2 1 3 2 3 2 5 15 4 4 25 3 1 5 4 3 1 2 1 1 1 1 2 4 2 11 18 18 6 4 5 5 66 100 17 5 5 9 40 55 9 11 9 6 16 34 9 6 53 2 2 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 2 1 1 1 1 1 2 2 2 1 3 2 2 2 3 6 22 44 20 14 10 25 6 4 7 37 46 2 3 3 4 1 2 2 1 2 4 3 2 3 8 6 9 25 27 12 9 7 3 2 2 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 1 1; 1HNMR: 90 90 s 1H | 86 86 d 1H J 48 | 84 84 d 1H J 40 | 80 79 d 1H J 41 | 79 78 m 1H | 75 74 d 1H J 48 | 73 72 ddd 1H J 12 21 77 | 72 71 m 1H | 66 66 s 1H | 66 65 t 1H J 22 | 64 63 ddd 1H J 12 22 82 | 41 41 qd 2H J 9 51 | 14 13 t 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1C(C)(C#N)COC1(C)C | ir: 19 14 29 17 7 10 10 12 19 26 62 33 17 14 25 11 11 12 13 9 26 67 7 9 9 8 8 9 8 7 7 8 9 7 7 7 7 7 7 6 11 11 7 6 7 7 7 9 10 9 7 6 7 7 7 6 8 8 9 14 16 16 11 7 10 9 12 8 24 23 12 9 7 8 7 6 7 7 6 6 7 7 6 6 7 7 7 6 7 7 8 7 8 19 8 10 9 11 12 20 40 40 6 8 8 8 7 7 8 8 6 8 21 17 10 8 10 17 18 45 24 22 16 12 17 13 19 27 26 45 91 100 38 7 7 9 10 7 5 8 8 6 6 8 8 5 5 10 9 0 70 40 16 9 7 5 6 7 7 6 6 7 7 6 6 7 7 7 6 6 7 7 7 6 7 7 7 6 7 22 15 8 7 6 7 7 6 6 6 6 6 6 6 6 6 7 6 6 6 7 6 6 7 7 6 6 7 6 6 6 7 7 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 7 6 6 7 7 6 7 7 6 6 7 7 6 6 7 7 7 6 7 7 6 6 7 7 6 6 7 7 6 7 7 7 7 7 7 8 7 7 7 8 7 9 11 12 13 9 9 9 8 8 9 9 7 8 14 15 98 90 51 10 8 8 8 7 7 7 7 7 7 7 7 7 6 7 7 7 7 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7 6 6 6 7; 1HNMR: 42 42 d 1H J 101 | 40 39 d 1H J 101 | 17 17 s 2H | 16 16 s 2H | 15 14 d 13H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1[C@@H](Cc2c[nH]c3ccccc23)NCCN1CCc1ccccc1 | ir: 3 10 6 2 1 1 1 2 2 3 2 1 5 2 3 4 10 2 2 3 1 2 2 1 4 38 12 1 7 3 13 13 5 1 5 11 4 3 4 8 14 15 15 4 2 6 2 0 4 2 11 9 3 14 10 3 2 3 3 6 2 2 11 6 7 4 10 9 4 3 7 2 2 2 8 4 2 6 5 2 2 1 1 1 3 3 1 1 1 11 1 1 2 2 1 2 6 3 4 4 2 2 1 4 11 9 28 3 21 8 4 3 16 11 7 29 15 4 2 3 2 4 9 3 9 13 7 19 8 4 1 4 3 1 4 13 5 8 3 2 3 3 9 12 3 2 3 5 7 80 3 5 4 8 3 2 1 1 1 1 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 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 3 1 2 4 2 2 2 5 3 5 12 6 24 42 27 15 9 8 3 3 2 2 2 1 1 1 1 1 2 2 2 2 9 100 12 4 1 1 5 20 21 4 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 92 92 d 1H J 68 | 76 76 dd 1H J 12 70 | 74 73 dd 1H J 13 76 | 73 73 m 2H | 73 72 td 3H J 14 64 | 72 72 td 1H J 11 75 | 72 71 m 2H | 41 40 q 1H J 71 | 37 36 hept 2H J 63 | 35 34 m 2H | 33 32 ddd 1H J 7 71 145 | 31 31 dt 1H J 34 71 | 30 29 m 2H | 29 28 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1nc2ccccc2n2c(Br)cnc12 | ir: 5 2 2 2 2 1 1 1 3 1 1 2 5 3 1 2 3 2 1 3 3 2 2 6 4 3 2 5 3 2 2 6 1 2 6 3 4 4 1 3 3 3 10 100 19 6 3 4 7 2 2 2 2 1 1 1 1 0 1 1 1 0 1 3 1 0 1 2 1 2 8 2 1 2 7 5 7 1 2 1 1 1 10 1 0 1 1 1 4 11 2 1 1 3 4 2 2 3 4 2 6 2 1 1 1 1 1 1 1 1 7 2 3 1 7 10 1 3 2 5 5 15 13 23 3 3 7 5 6 1 1 1 0 1 2 3 4 15 14 2 8 13 5 6 3 11 3 4 38 2 2 1 9 46 1 0 1 6 1 0 1 1 1 0 1 1 4 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 2 1 1 0 1 1 2 2 2 4 3 5 11 7 37 22 29 41 40 12 7 6 1 1 1 1 1 1 2 3 3 3 6 15 15 4 15 19 7 8 9 4 4 3 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 81 80 dd 1H J 14 59 | 78 78 s 1H | 77 77 dd 1H J 14 72 | 76 76 ddd 1H J 13 59 69 | 76 75 ddd 1H J 13 64 71 | 67 67 q 1H J 46 | 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. |
CCn1ccnc1-c1ccc(Nc2ccc(Cl)cc2)nc1 | ir: 4 6 3 5 7 4 4 5 4 7 13 5 2 4 2 5 3 8 7 7 6 10 25 23 6 8 11 21 4 5 2 2 3 1 5 20 30 30 22 18 6 4 3 3 3 8 8 6 4 1 3 8 10 5 28 50 18 15 4 0 3 4 2 2 3 3 2 1 3 14 11 5 3 2 2 2 2 2 3 2 2 2 2 4 9 10 6 4 7 3 11 7 5 30 3 5 7 11 6 5 4 3 9 11 35 10 0 2 5 2 1 2 5 4 1 4 8 6 2 3 9 11 4 7 5 2 2 2 3 5 4 4 5 8 22 13 7 17 37 13 3 3 3 11 9 4 15 9 11 13 47 19 31 9 14 6 4 3 3 2 2 9 10 75 5 4 3 3 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 8 7 9 21 42 19 22 20 10 17 5 3 2 2 4 2 1 2 2 2 2 2 3 3 4 4 3 14 17 11 100 46 6 5 4 3 2 3 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 90 90 s 1H | 87 86 d 1H J 20 | 81 81 dd 1H J 20 79 | 76 75 m 2H | 74 74 m 2H | 73 72 d 1H J 40 | 72 71 dt 1H J 9 40 | 69 69 d 1H J 79 | 42 41 qd 2H J 8 56 | 14 14 t 3H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(C2CC2)cnc1Cl | ir: 1 2 0 1 1 1 1 1 1 2 2 2 7 3 6 3 6 8 24 4 13 83 100 14 13 8 5 4 4 8 3 4 2 4 4 7 9 13 20 5 7 4 3 2 2 1 2 2 1 1 1 1 1 0 1 2 1 2 2 1 1 0 1 1 1 1 1 2 4 1 1 2 2 1 1 8 3 12 38 54 11 6 3 4 4 8 6 15 5 3 3 1 1 1 2 2 4 2 2 2 1 1 2 1 1 2 1 1 0 1 2 2 0 1 3 9 39 1 1 2 1 1 1 2 1 17 6 2 3 2 1 1 1 1 1 1 1 1 2 1 1 1 10 6 20 11 20 29 10 3 4 4 2 3 10 4 1 1 1 2 1 1 1 4 3 1 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 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 3 2 3 2 5 5 4 6 3 4 3 2 4 3 2 6 87 25 1 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 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 84 84 dd 1H J 7 16 | 82 82 dd 1H J 6 17 | 30 29 m 1H | 14 13 m 2H | 11 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCN1CCN(c2n[nH]c3cc(F)ccc23)CC1 | ir: 11 3 3 4 3 2 3 3 4 8 4 3 2 4 6 6 12 11 8 4 3 4 3 5 2 3 3 4 2 3 4 27 4 7 8 9 16 7 3 3 6 7 6 3 3 3 3 2 2 3 3 4 4 4 20 19 7 4 4 4 10 7 3 9 6 3 6 12 4 9 4 4 4 3 8 7 4 3 4 5 57 5 11 6 18 6 4 3 10 5 3 3 4 4 3 5 4 17 9 6 7 10 14 5 9 4 3 3 4 3 1 74 2 5 11 10 6 11 5 8 0 5 10 5 20 6 6 4 7 4 5 4 3 17 64 11 6 12 14 21 4 4 7 14 66 7 20 4 4 2 2 4 3 6 4 9 3 2 2 3 3 1 2 53 3 4 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 3 3 4 6 4 5 3 5 4 3 3 6 6 15 9 9 34 19 15 4 2 3 3 3 2 3 2 2 2 2 3 3 3 3 2 2 2 3 4 6 5 4 9 100 5 3 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; 1HNMR: 79 78 dd 1H J 49 89 | 75 74 dd 1H J 21 122 | 71 71 ddd 1H J 22 89 103 | 42 41 q 2H J 65 | 37 36 m 4H | 29 28 t 2H J 67 | 28 27 m 4H | 25 25 t 2H J 67 | 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. |
COc1ccc(CNc2nc(-n3cccn3)nc3sc(Cl)cc23)cc1OC | ir: 11 7 2 3 2 4 2 4 11 5 2 1 5 6 5 5 1 2 1 2 2 1 1 1 3 4 2 7 1 1 2 2 1 1 1 2 2 4 5 16 17 18 13 86 29 6 2 2 3 3 2 0 2 8 21 6 5 2 2 1 1 2 2 6 2 3 3 4 8 2 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 2 9 3 1 4 6 10 2 3 4 3 1 1 2 2 2 15 2 1 1 0 1 1 1 1 7 1 1 1 3 5 4 3 4 3 4 2 3 5 11 7 2 2 1 1 1 2 4 2 2 6 19 22 2 2 35 24 31 33 21 12 1 9 100 39 16 7 8 8 1 2 2 3 34 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 2 4 3 5 20 14 14 14 8 5 4 1 1 1 1 1 1 1 1 1 1 1 2 4 2 3 5 5 19 68 13 6 1 2 1 1 1 2 1 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 79 d 1H J 47 | 78 78 d 1H J 17 | 74 73 s 1H | 70 70 t 1H J 54 | 70 69 m 2H | 69 68 d 1H J 84 | 67 66 dd 1H J 18 48 | 48 48 dt 2H J 8 53 | 39 38 d 6H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)ccc1-c1ccc(CCCC(=O)O)cc1 | ir: 1 1 1 3 3 4 4 5 2 7 8 3 2 5 2 3 9 7 3 13 7 55 30 7 7 5 4 2 1 1 1 0 1 3 2 1 1 2 1 1 1 2 3 2 1 2 5 1 3 4 1 1 1 7 13 8 6 10 1 3 1 1 1 1 2 4 2 1 4 3 7 9 2 1 1 2 6 3 46 31 3 2 2 2 1 3 3 5 6 16 0 2 1 2 1 3 3 3 13 4 3 5 1 1 1 1 1 1 1 1 1 1 2 5 6 4 2 3 5 5 5 6 3 5 7 4 2 5 4 2 2 2 2 5 1 1 1 1 1 8 34 4 4 32 9 8 9 10 6 4 2 2 4 1 1 1 1 1 1 10 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 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 1 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 3 1 1 1 3 7 5 2 57 58 9 4 4 3 3 3 3 3 100 96 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 75 75 m 2H | 75 74 d 1H J 82 | 74 73 dd 1H J 22 82 | 72 72 m 3H | 27 26 tt 2H J 9 82 | 24 24 s 3H | 24 23 t 2H J 90 | 18 17 tt 2H J 80 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC(O)CCN1C(=O)OC(C)(C)C | ir: 3 8 17 13 11 6 2 6 6 7 15 10 5 5 21 7 3 8 9 4 3 2 1 2 3 2 1 2 2 1 3 4 2 1 0 2 2 1 1 2 2 2 2 3 4 1 1 2 1 1 1 2 4 2 1 3 2 0 1 3 3 5 5 4 3 1 2 2 6 6 3 3 4 4 3 6 7 0 3 3 4 5 8 5 3 7 8 38 84 4 6 10 3 4 4 3 2 3 2 2 1 2 2 3 2 2 4 3 3 5 11 4 2 4 3 3 4 4 8 11 9 5 13 10 5 6 5 5 4 11 24 22 8 5 10 4 3 3 3 1 1 2 2 1 1 1 1 1 1 1 1 46 35 2 1 0 1 1 1 0 1 2 1 2 1 2 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 3 4 5 3 3 7 3 4 4 6 4 4 8 7 36 23 7 4 5 3 2 5 5 10 16 48 100 33 8 5 5 3 3 3 2 2 2 2 3 2 2 3 4 3 2 2 3 3 2 4 3 2 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 43 42 ddt 1H J 66 75 139 | 39 37 m 2H | 35 34 ddd 1H J 62 90 121 | 28 27 d 1H J 48 | 21 20 m 2H | 19 18 m 2H | 15 14 s 7H | 13 12 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccnnc1)c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1 | ir: 3 4 5 15 4 4 3 3 2 3 5 9 1 3 2 2 10 5 6 5 3 2 5 5 3 2 2 2 12 10 2 3 4 7 5 3 4 4 7 3 4 5 9 11 13 49 61 19 25 11 11 9 11 23 48 18 9 7 5 1 2 2 2 0 6 3 3 5 11 11 8 9 38 26 6 2 5 6 1 1 2 2 1 0 3 4 4 1 3 4 3 2 3 3 1 4 8 8 33 12 20 6 5 3 6 32 5 4 2 2 2 2 5 11 7 14 6 4 3 4 7 5 0 8 3 5 6 5 9 8 10 2 2 1 1 2 4 9 3 2 3 1 3 3 20 41 100 21 39 62 10 15 35 66 24 12 4 2 3 2 2 17 14 10 17 1 2 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 2 1 2 1 2 1 1 2 1 2 4 4 7 20 47 58 17 6 5 8 5 2 3 3 4 4 1 2 2 2 1 2 2 4 4 3 8 10 8 11 49 17 18 5 3 3 2 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 2 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 95 95 d 1H J 22 | 92 91 d 1H J 41 | 82 81 dq 1H J 13 26 | 80 79 dd 1H J 18 40 | 79 78 m 1H | 76 75 ddt 2H J 8 35 79 | 73 72 m 2H | 72 71 d 1H J 75 | 51 51 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cnc(-c2ccccc2)c(I)c1NC(=S)NC(=O)c1ccccc1 | ir: 0 2 3 4 1 2 3 3 0 2 6 5 2 4 6 1 1 4 6 5 8 7 13 5 6 5 3 7 11 14 12 17 11 20 11 5 4 8 7 4 3 17 38 62 9 2 4 2 6 5 3 1 8 35 40 9 10 3 4 1 2 2 1 2 2 3 2 4 7 8 3 0 2 2 1 3 7 4 8 2 2 2 1 1 2 1 1 1 2 2 1 1 2 4 1 4 5 2 1 1 4 2 3 6 3 2 0 6 4 2 1 3 2 2 1 2 3 2 3 4 6 24 2 3 5 2 1 4 4 1 26 6 2 1 20 8 3 2 2 2 4 4 49 100 20 5 8 16 30 8 18 40 4 7 22 5 2 4 5 1 25 9 2 3 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 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 2 3 2 2 6 15 17 36 24 4 3 4 2 3 2 2 2 2 2 1 1 2 1 1 2 2 5 3 5 10 10 15 67 27 5 3 3 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 79 79 s 1H | 78 77 m 2H | 77 77 m 2H | 76 74 m 6H | 74 74 m 1H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCN1CCC(c2ccccc2)(c2ccccc2)C1)OCc1ccccc1 | ir: 3 2 4 3 1 2 3 1 1 1 1 2 4 2 1 1 3 3 2 1 2 2 1 2 2 4 3 8 7 8 16 13 17 5 3 4 2 5 6 7 49 31 20 10 10 7 8 2 3 1 2 1 2 1 1 1 2 4 1 1 1 1 1 2 4 10 4 4 5 6 15 4 6 7 6 5 5 4 18 12 7 2 1 3 2 2 8 3 4 9 4 3 3 2 3 1 6 7 7 2 3 2 1 1 1 1 1 2 1 1 1 1 3 4 4 3 2 3 2 3 18 12 6 6 1 2 2 2 5 5 6 4 4 2 3 59 9 2 2 1 2 7 16 47 25 19 24 5 4 82 12 3 7 6 4 3 1 0 1 1 2 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 2 2 1 1 1 2 0 2 5 8 15 35 100 43 16 15 0 1 3 2 0 1 3 1 0 1 1 0 0 1 1 1 1 2 5 2 5 7 23 4 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; 1HNMR: 74 72 m 12H | 73 72 m 4H | 56 55 t 1H J 50 | 51 51 s 2H | 33 33 q 2H J 49 | 31 31 s 2H | 28 27 m 4H | 22 22 dd 2H J 35 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)COc1ccc(-c2cnc(O)cn2)cc1 | ir: 3 4 5 8 11 11 14 22 63 33 29 17 20 14 11 7 6 16 30 64 74 62 17 7 8 3 4 6 7 6 3 4 16 6 3 3 3 1 3 3 2 1 2 5 3 2 3 3 2 1 3 8 6 19 19 19 17 19 26 8 5 3 2 6 5 6 38 20 35 13 95 49 17 20 100 84 54 18 9 3 7 4 2 2 2 4 2 3 5 4 1 1 3 5 2 2 3 4 1 9 3 2 2 3 5 4 6 3 3 6 4 22 27 7 0 2 4 6 24 10 24 16 9 13 10 19 5 4 2 2 3 1 3 4 35 43 9 2 2 3 4 2 1 2 2 0 1 6 54 14 6 7 6 21 6 2 2 3 13 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 2 2 2 3 2 1 2 3 4 2 4 12 13 7 40 68 19 6 7 3 3 3 2 3 11 11 16 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 s 1H | 80 80 m 2H | 79 78 s 1H | 71 71 m 2H | 41 40 dd 1H J 58 114 | 38 38 dd 1H J 58 114 | 20 19 m 1H | 16 15 dqd 1H J 63 74 124 | 13 12 dqd 1H J 63 74 126 | 10 10 d 3H J 79 | 9 9 td 3H J 15 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)Oc1ccccc1C[C@@H]1CNCCO1 | ir: 1 1 0 2 1 2 2 3 2 3 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 0 2 1 0 0 1 1 1 0 1 1 1 1 3 4 14 31 4 2 4 2 4 7 1 2 3 12 4 9 14 29 25 40 19 34 27 6 2 2 3 8 7 4 4 2 2 6 10 26 13 7 10 6 2 1 1 1 4 5 1 1 1 1 1 4 2 2 1 1 1 2 0 1 1 0 1 11 2 1 1 4 1 2 4 37 23 11 10 11 7 6 2 3 3 3 5 3 3 2 1 2 4 17 4 1 1 1 1 2 1 3 10 2 1 1 3 15 2 1 1 1 1 4 12 2 3 1 1 1 1 0 1 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1 1 1 2 2 1 2 1 2 3 1 6 3 3 10 75 16 8 4 2 2 1 0 1 1 1 1 1 1 1 3 2 3 4 6 100 8 2 4 4 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 ddd 1H J 17 75 82 | 72 71 ddt 1H J 9 17 80 | 71 70 dd 1H J 11 83 | 70 69 ddd 1H J 10 75 83 | 41 40 tdd 1H J 14 41 68 | 38 37 ddd 1H J 21 41 114 | 37 36 ddd 1H J 21 42 114 | 30 29 m 5H | 28 27 m 2H | 24 24 ddd 1H J 42 49 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 | ir: 7 7 6 5 4 3 3 3 1 2 2 3 0 3 3 3 1 6 3 2 2 3 2 1 1 1 1 0 3 9 7 2 2 2 2 1 2 3 5 20 26 5 2 2 1 2 2 1 1 2 3 2 3 2 5 5 8 3 2 2 0 1 1 0 0 1 3 1 1 1 1 1 1 1 1 2 2 2 4 1 1 1 0 1 1 1 1 1 1 3 2 1 1 1 1 2 1 1 2 7 4 1 1 0 1 1 5 1 0 1 1 2 12 3 1 0 1 1 1 3 1 1 2 2 2 2 3 8 2 0 0 0 1 0 0 0 1 0 0 0 1 3 13 27 9 12 7 2 3 4 7 3 5 3 6 4 5 10 3 1 1 1 0 16 4 1 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 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 1 0 0 0 1 0 1 1 1 3 4 4 9 19 8 3 2 2 1 1 0 0 1 1 1 0 1 0 0 1 1 6 5 3 1 1 5 8 9 8 4 6 13 100 33 17 3 3 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 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; 1HNMR: 80 79 t 1H J 57 | 77 77 m 2H | 76 76 dq 2H J 14 74 | 75 74 dt 2H J 9 72 | 65 64 m 2H | 46 45 m 2H | 46 45 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@H](CO)NCc1ccccc1O | ir: 15 6 5 4 10 7 5 11 13 14 8 3 13 8 7 9 7 4 6 2 7 7 17 9 14 3 9 7 5 4 4 3 3 4 7 6 3 3 2 6 4 26 54 6 10 5 3 15 10 9 6 30 10 3 2 3 3 4 3 26 9 3 16 20 12 5 8 5 4 4 4 3 18 7 6 6 5 6 11 29 7 3 5 9 12 68 73 26 39 9 5 16 9 6 7 4 10 8 7 8 3 4 3 14 11 9 23 20 25 18 22 17 3 5 9 7 3 2 4 2 2 2 4 2 3 2 3 1 2 4 3 4 8 19 14 2 2 11 12 3 3 7 40 25 12 6 3 4 9 9 2 1 1 1 3 2 1 1 4 10 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 3 1 2 2 1 1 3 5 4 3 9 12 18 46 44 8 15 14 72 100 38 48 48 0 2 3 1 1 3 4 3 2 10 25 28 4 4 5 3 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 73 72 s 1H | 72 72 ddt 1H J 8 17 81 | 71 70 td 1H J 18 81 | 70 69 td 1H J 14 80 | 68 68 dd 1H J 14 83 | 42 41 m 2H | 41 40 m 2H | 40 39 ddd 1H J 47 58 119 | 39 38 m 1H | 38 37 ddd 1H J 46 57 119 | 37 36 dtd 1H J 9 46 75 | 36 35 t 1H J 58 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC1SCCN1C(=O)c1ccccc1 | ir: 2 1 0 1 2 1 3 10 9 4 2 1 2 3 2 1 1 3 4 8 39 78 32 10 2 5 3 1 2 1 1 0 1 11 26 13 6 4 6 5 3 5 9 4 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 2 1 0 0 1 0 2 1 1 3 3 1 1 1 1 1 1 3 7 11 9 3 1 1 1 2 2 3 3 1 1 5 5 2 1 2 2 2 3 1 2 1 2 6 11 2 1 1 1 1 1 1 1 1 2 5 8 12 3 6 8 7 5 2 3 3 2 16 4 3 3 4 61 77 2 7 10 2 1 1 1 2 4 12 47 46 12 9 12 8 1 1 2 1 0 0 1 0 0 0 3 1 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 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 1 0 0 1 1 1 1 1 2 2 3 2 2 1 1 2 2 2 16 5 18 19 11 1 2 2 2 2 2 3 100 93 9 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 98 97 s 1H | 76 75 m 2H | 75 74 m 3H | 49 48 t 1H J 60 | 40 40 ddd 1H J 35 52 114 | 39 38 ddd 1H J 33 51 112 | 32 31 ddd 1H J 34 52 125 | 31 30 m 2H | 29 28 dd 1H J 60 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cncc(-c2cnc3[nH]cc(-c4nccs4)c3c2)c1 | ir: 1 2 3 3 1 3 2 1 1 2 2 2 2 2 5 2 2 2 3 2 3 2 3 1 3 2 2 1 1 3 8 8 12 3 2 1 1 3 23 2 2 2 1 1 1 3 3 1 3 9 2 2 3 34 20 25 2 4 2 1 2 2 1 1 2 7 27 9 3 2 1 1 1 2 1 1 2 2 1 1 3 5 11 8 57 6 5 4 34 4 9 50 7 3 5 4 2 2 2 4 15 13 5 2 1 16 3 2 8 6 1 1 8 5 3 2 2 2 1 2 2 2 5 8 31 4 2 2 8 3 0 23 2 4 8 3 3 2 2 2 2 10 3 5 10 21 16 51 10 24 4 4 3 2 1 2 2 1 2 2 2 3 2 2 1 3 2 3 2 6 1 2 2 2 3 2 6 5 2 2 1 2 2 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 3 1 1 3 2 2 10 8 8 100 13 35 8 15 25 10 11 2 2 3 3 1 2 2 1 1 2 2 2 4 3 3 1 3 14 30 7 10 10 2 2 3 5 2 2 1 1 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 99 98 d 1H J 68 | 90 90 d 1H J 19 | 87 87 d 1H J 16 | 87 86 dd 1H J 17 48 | 82 82 d 1H J 16 | 81 81 dt 1H J 18 75 | 80 79 d 1H J 67 | 77 77 d 1H J 44 | 74 73 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(OC)c1C(O)Cn1ccnc1 | ir: 3 3 4 2 2 3 3 4 5 3 3 2 4 3 4 6 6 7 3 3 2 3 3 4 3 4 3 2 2 4 3 2 2 3 4 12 18 4 3 4 5 17 14 7 8 18 51 61 50 1 3 11 7 0 4 4 2 2 2 3 4 3 6 5 3 3 6 4 2 2 5 5 4 5 6 4 4 11 8 14 43 36 4 5 5 18 27 27 12 5 4 5 10 17 19 15 14 24 13 8 5 3 2 3 4 6 8 13 11 10 3 8 8 10 5 6 7 4 6 11 5 8 3 6 4 8 27 12 4 7 7 4 6 10 6 4 4 3 6 6 10 6 3 2 2 2 2 4 3 2 2 3 2 2 2 3 3 12 24 5 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 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 2 2 2 2 3 2 3 2 3 4 4 7 4 2 3 3 3 3 6 10 9 10 12 11 25 34 14 27 28 47 100 70 12 4 4 17 43 26 14 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 77 76 tt 1H J 9 16 | 72 71 t 1H J 84 | 71 71 m 2H | 67 67 d 2H J 84 | 53 52 q 1H J 57 | 45 44 ddt 1H J 8 59 130 | 42 41 ddt 1H J 9 58 129 | 39 39 s 5H | 35 35 d 1H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2ccn(CCc3ccc(F)cc3)n2)sc1C(=O)Nc1cccnc1 | ir: 1 1 1 1 1 1 1 2 5 4 4 6 4 2 7 4 5 2 2 1 1 3 2 1 1 2 2 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 4 1 1 1 2 1 21 2 1 10 14 11 23 8 2 2 2 2 1 1 1 1 4 5 4 3 3 3 1 1 1 1 1 3 2 1 1 6 5 1 2 4 3 3 7 4 8 3 2 4 2 1 2 2 4 14 5 8 2 1 4 1 2 2 2 3 8 27 8 4 5 2 2 1 2 5 1 5 7 3 5 4 4 4 3 1 1 1 1 1 1 2 1 6 5 14 2 2 2 3 2 5 12 10 11 22 18 12 6 6 11 4 1 1 1 2 8 1 1 1 1 0 0 1 1 2 8 5 1 0 0 5 3 1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 3 1 4 2 2 2 2 5 2 3 2 7 10 20 35 100 55 54 11 7 6 2 3 2 3 1 1 1 1 1 0 0 0 0 0 1 1 1 1 5 15 7 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 t 1H J 17 | 84 83 ddd 1H J 15 22 37 | 81 80 dt 1H J 20 79 | 74 73 m 2H | 72 71 ddt 2H J 9 35 81 | 71 70 m 2H | 66 66 d 1H J 35 | 43 42 td 2H J 9 53 | 30 30 tt 2H J 9 53 | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(O)C(N)Cc1ccccc1 | ir: 2 3 3 3 3 3 2 3 3 3 4 3 4 3 3 3 3 2 2 2 2 2 2 3 2 2 2 2 2 2 3 4 4 3 2 2 2 2 2 4 3 3 2 3 4 3 2 2 3 3 3 3 2 3 3 2 2 2 2 2 2 3 4 3 3 4 10 10 9 5 4 3 3 3 3 5 4 5 3 7 9 8 4 4 3 3 3 3 6 15 12 5 6 6 4 4 3 3 4 3 2 2 3 2 3 2 2 2 2 2 2 3 3 3 3 3 2 3 3 3 3 3 3 4 8 7 8 4 4 4 7 9 10 8 5 5 3 3 3 2 3 3 5 9 9 3 3 3 2 2 2 3 2 2 2 2 2 2 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 2 2 2 2 3 3 2 3 3 3 2 3 3 3 3 4 3 2 3 4 4 3 3 5 6 7 5 17 11 3 3 6 4 0 21 100 28 8 5 1 6 8 4 7 9 7 3 4 4 32 15 2 3 3 2 2 3 3 2 2 2 2 2 2 3 3 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; 1HNMR: 73 73 m 2H | 73 72 m 3H | 43 43 d 2H J 67 | 43 41 m 3H | 37 36 h 1H J 66 | 35 34 d 1H J 55 | 30 29 ddt 1H J 8 64 148 | 28 27 ddt 1H J 9 64 147 | 11 10 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 | ir: 1 1 1 1 1 1 1 3 4 9 2 1 4 3 1 11 7 7 6 31 13 10 18 7 4 7 3 1 5 16 18 23 2 2 2 1 3 3 3 1 1 2 1 1 1 2 2 3 1 2 7 13 11 39 50 26 16 5 15 4 3 2 1 0 3 3 2 3 10 5 2 1 1 1 1 3 2 6 9 12 7 6 10 3 6 14 10 0 3 2 1 1 2 2 1 1 1 5 9 12 5 3 2 5 2 4 1 1 5 5 7 1 2 12 13 7 6 3 0 1 2 1 1 3 1 2 2 3 5 4 2 4 5 10 30 14 3 4 11 8 3 1 7 9 2 2 14 20 20 5 7 1 2 3 2 1 1 1 3 7 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 1 2 1 1 1 2 1 2 3 2 11 8 21 7 4 4 4 4 2 4 100 74 5 4 1 0 2 2 1 1 2 2 1 1 2 19 21 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; 1HNMR: 95 94 s 1H | 88 88 d 1H J 68 | 86 85 s 1H | 73 73 dddd 1H J 7 21 30 121 | 73 71 m 2H | 70 70 d 1H J 68 | 51 50 tqd 1H J 7 19 46 | 38 37 m 1H | 36 36 m 1H | 23 22 m 1H | 22 21 ddddd 1H J 17 25 49 91 117 | 20 19 ddddd 2H J 12 25 37 89 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 | ir: 1 1 1 1 2 1 2 2 1 1 1 1 2 2 2 2 2 2 3 3 6 18 23 4 3 1 2 1 1 1 2 3 2 2 1 3 3 2 1 6 14 24 5 3 2 1 1 1 2 1 1 1 1 3 1 2 3 8 1 1 1 1 1 1 1 1 2 3 3 2 2 1 1 1 1 1 3 7 5 3 6 5 2 4 7 1 2 2 3 2 1 1 6 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 4 3 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 6 19 4 5 10 2 1 1 1 2 1 1 1 2 1 1 1 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 5 14 5 5 1 0 1 2 1 8 10 100 15 4 1 0 1 1 1 0 1 1 1 1 2 9 6 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; 1HNMR: 97 97 s 1H | 80 80 m 2H | 80 79 m 2H | 78 78 s 2H | 58 58 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nc(-c3ccc(NC(=O)c4ccc(N(C)C)cc4C(F)(F)F)cc3)sc2c1 | ir: 6 2 4 1 2 2 2 2 1 2 3 1 1 2 1 12 19 8 6 1 3 3 6 6 5 3 1 1 6 0 2 4 10 7 14 5 6 8 5 0 1 13 41 40 15 10 4 3 4 4 4 4 5 20 12 27 20 15 10 8 2 0 4 7 8 11 19 21 22 8 6 3 5 2 3 1 1 2 2 2 1 4 3 4 2 2 3 11 17 10 6 3 1 5 37 3 2 2 17 21 6 3 2 38 13 37 4 4 1 3 5 26 7 2 1 1 3 5 4 2 2 3 3 5 7 8 3 9 10 1 3 3 4 7 28 11 3 11 45 2 1 2 11 7 20 1 2 0 2 10 31 35 27 28 13 7 12 4 2 2 1 1 3 2 20 3 0 1 1 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 1 1 1 1 2 1 2 2 2 5 8 34 100 75 19 13 3 2 3 2 1 1 1 1 0 1 1 1 1 1 1 2 2 2 9 12 35 27 4 2 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 99 99 s 1H | 80 79 m 2H | 77 77 m 5H | 74 73 dq 1H J 9 19 | 73 73 d 1H J 20 | 70 69 dd 1H J 22 77 | 69 68 dd 1H J 22 75 | 38 38 s 3H | 29 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)cc(Nc2cc(F)cc(F)c2)c1N | ir: 3 7 6 5 6 4 14 14 7 13 13 4 4 7 7 4 5 4 8 4 3 4 3 2 2 8 4 2 1 2 2 1 2 2 2 3 2 3 3 2 2 2 6 5 2 2 2 2 2 2 2 2 2 2 2 1 2 4 2 2 2 2 2 1 5 7 12 22 10 5 3 2 2 2 2 1 1 2 1 1 2 1 1 1 1 2 2 3 3 4 7 2 2 1 1 6 6 2 3 5 6 2 2 2 2 1 2 2 10 13 4 2 9 2 4 2 2 2 3 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 19 17 3 2 1 2 4 2 1 3 7 24 49 11 3 3 4 9 5 3 27 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 1 1 2 2 2 1 3 5 26 29 8 10 3 4 2 2 1 1 2 4 2 2 3 3 2 0 4 21 100 6 1 1 7 31 27 5 4 4 0 1 89 24 3 2 1 1 2 1 1 1 1 1 1 2 2 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; 1HNMR: 84 84 s 1H | 69 68 m 3H | 67 67 d 1H J 22 | 67 66 tt 1H J 22 121 | 47 47 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cccc(N2CCNC2=O)c1 | ir: 6 5 4 2 4 7 8 5 4 2 3 3 3 1 2 2 3 2 3 3 3 1 1 1 1 1 1 1 1 2 2 3 4 6 28 13 6 3 1 0 0 1 0 0 1 3 8 9 9 4 2 1 1 0 0 1 0 0 1 0 1 0 1 2 2 3 12 12 6 2 1 0 0 1 1 0 1 0 1 0 4 3 2 3 3 4 1 1 0 1 0 0 1 1 3 1 0 1 0 0 0 1 1 1 1 0 0 1 3 2 1 2 2 1 0 1 1 1 1 1 3 2 0 2 1 1 0 1 1 1 1 1 2 2 10 2 3 1 0 1 2 5 2 0 0 0 0 0 0 1 1 2 3 11 15 9 22 100 50 17 4 8 5 12 3 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 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 2 1 2 2 4 13 16 3 1 0 1 1 1 0 1 0 1 0 1 1 1 1 4 6 16 8 4 2 4 6 16 10 3 3 6 20 13 3 2 2 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 1H | 72 71 m 1H | 65 65 m 2H | 59 58 t 1H J 22 | 40 40 s 2H | 39 38 m 2H | 34 33 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1c2cc(F)cnc2n(-c2cccc(-c3ccccc3)c2)c(=O)n1[C@@H]1CC[C@H](NCCO)CC1 | ir: 3 6 6 5 4 15 6 7 3 3 2 3 3 2 2 1 2 2 2 5 2 1 1 2 1 1 2 1 1 1 3 3 2 3 9 2 2 1 3 3 6 22 7 2 5 1 3 3 7 14 5 100 13 8 5 10 2 3 3 1 2 2 2 6 1 2 3 2 3 7 2 1 3 3 3 3 2 1 4 6 2 3 3 2 5 7 50 11 7 2 1 4 2 2 1 2 3 1 1 3 2 3 2 9 10 5 4 2 2 1 1 6 2 2 1 4 4 5 3 2 2 3 9 3 3 2 3 2 2 2 3 5 2 2 2 14 20 4 2 2 21 1 2 6 2 2 1 2 1 1 1 33 2 3 9 5 2 17 0 43 2 88 3 4 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 1 2 2 2 5 2 5 33 17 8 2 1 2 3 10 17 5 3 2 2 1 1 1 1 2 2 10 15 4 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; 1HNMR: 84 84 q 1H J 16 | 83 82 m 2H | 76 76 m 1H | 75 75 dd 2H J 15 83 | 75 74 m 2H | 74 74 m 1H | 74 73 m 2H | 45 44 tt 1H J 52 80 | 37 36 m 2H | 31 30 t 1H J 54 | 30 29 dt 1H J 54 81 | 29 28 m 1H | 28 27 m 2H | 20 19 m 2H | 18 17 m 2H | 17 16 dddd 2H J 51 62 89 138 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)c(F)c(NC(=O)OC(C)(C)C)c1F | ir: 7 8 6 4 5 3 3 4 9 4 3 5 3 2 1 2 4 3 8 7 10 40 41 37 72 89 41 35 27 12 13 8 3 5 3 4 4 6 15 3 3 3 4 2 2 2 2 3 5 14 3 2 2 4 2 3 6 6 2 3 2 5 9 17 7 4 10 28 22 3 3 6 5 5 3 2 3 1 1 1 1 1 2 3 1 1 1 1 2 2 2 1 2 2 2 4 5 4 5 11 7 3 2 1 1 2 3 2 1 2 7 4 0 4 12 37 7 5 9 9 7 7 2 3 3 6 4 10 4 11 10 28 6 4 3 2 5 6 1 2 4 6 100 36 6 7 9 8 13 41 26 4 3 2 52 3 4 7 4 8 28 3 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 2 2 2 1 1 2 2 2 3 4 4 8 26 8 8 9 5 1 3 2 2 1 1 2 2 6 2 2 2 2 3 1 2 2 2 3 7 9 16 39 76 46 12 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 t 1H J 44 | 65 65 t 1H J 44 | 39 39 s 6H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCSCC[C@H]1CNC[C@@H]1O | ir: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 2 2 1 1 2 3 3 8 4 3 3 1 1 1 1 2 2 3 2 2 3 3 8 9 3 4 3 7 7 6 7 4 4 5 2 4 2 4 4 3 2 2 2 3 4 2 6 12 21 7 8 3 5 6 2 2 1 2 1 1 1 2 2 2 3 4 5 9 9 5 10 12 27 24 9 6 2 7 7 8 4 4 0 6 4 2 1 2 3 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 3 4 3 3 1 1 2 2 2 3 4 1 1 1 1 0 1 1 1 0 4 7 2 0 1 2 1 1 2 3 1 2 52 100 8 5 1 1 2 2 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 39 39 tdt 1H J 12 19 46 | 34 34 d 1H J 46 | 31 30 m 2H | 28 28 m 2H | 28 27 m 1H | 26 25 dt 1H J 58 135 | 25 25 t 2H J 62 | 25 24 dt 1H J 58 135 | 19 18 dqt 1H J 18 35 91 | 17 16 dqd 1H J 18 57 133 | 16 15 p 2H J 62 | 15 14 m 1H | 14 13 m 2H | 13 12 m 4H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(c1cccc2cc(C(N)=S)[nH]c12)S(=O)(=O)c1cccs1 | ir: 5 7 2 3 5 3 3 2 6 7 3 12 7 3 1 4 9 2 1 10 5 2 2 10 8 22 100 12 4 1 2 5 3 2 2 4 4 3 15 11 7 0 2 33 4 7 2 4 3 0 6 5 3 0 2 4 3 0 2 4 2 0 5 8 4 1 3 5 3 2 4 3 2 1 4 4 4 1 3 4 7 26 8 4 2 4 75 2 3 1 3 3 20 4 6 7 1 2 5 9 3 1 4 2 0 2 5 5 2 2 4 13 1 2 5 2 0 2 5 13 4 2 4 2 0 3 4 2 2 4 15 5 1 6 4 2 1 3 4 2 1 3 3 1 4 6 6 1 1 4 3 2 1 4 3 1 13 54 26 0 10 7 2 1 2 3 2 1 2 3 2 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 2 1 2 3 2 0 2 4 2 1 3 6 4 1 3 9 12 13 30 9 2 1 2 3 2 1 2 3 2 1 2 3 3 10 3 3 2 1 3 3 2 7 22 5 4 8 10 4 2 5 4 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 97 97 s 1H | 78 78 s 2H | 76 75 m 3H | 74 74 m 2H | 73 73 dd 1H J 11 75 | 72 71 dd 1H J 51 71 | 47 46 dt 1H J 78 157 | 14 13 d 6H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1cc(-c2cccc(C=C(C#N)c3ccncc3)c2)c2ncccc2c1 | ir: 0 1 1 1 0 1 1 2 3 0 1 2 4 6 7 6 7 7 4 0 1 0 1 1 2 2 0 2 2 6 4 5 11 6 5 2 1 2 3 10 11 2 4 3 3 3 2 2 6 5 5 23 4 1 4 2 1 0 0 0 1 1 5 6 5 2 3 16 10 11 9 5 18 6 13 2 1 1 1 2 1 2 2 2 1 1 4 2 1 6 2 2 2 3 5 1 2 1 1 2 2 2 3 5 2 1 3 2 1 4 8 6 14 3 3 6 3 4 2 2 6 4 5 2 4 4 4 6 3 3 2 1 1 2 1 1 1 1 8 4 21 9 5 2 30 5 4 4 6 3 12 3 5 3 12 42 8 2 3 14 2 3 7 2 1 1 1 0 0 0 0 0 1 1 1 0 0 1 0 0 1 2 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 1 1 1 2 2 0 2 5 15 7 27 67 100 25 5 2 2 2 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 dd 1H J 16 40 | 86 86 m 2H | 82 81 dt 1H J 20 79 | 79 79 t 1H J 21 | 78 78 dd 1H J 9 20 | 77 77 m 1H | 76 76 dt 1H J 18 79 | 76 76 t 1H J 77 | 75 75 s 1H | 75 75 dt 1H J 20 75 | 75 74 m 3H | 31 30 m 1H | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1ccc(C)c2c1C(C)(C)C(=O)N2Cc1ccccc1 | ir: 3 2 1 3 3 3 3 4 3 7 2 3 2 1 1 2 3 2 1 2 3 5 2 3 3 3 2 4 2 1 6 5 8 7 2 6 10 2 4 17 62 6 7 5 5 4 8 2 3 3 2 2 12 34 15 8 4 0 3 4 2 3 6 7 7 0 6 5 13 19 12 10 4 4 4 2 12 5 4 3 1 1 2 3 1 1 2 6 9 14 6 7 3 3 4 3 1 2 6 3 2 2 1 1 1 2 2 1 2 2 1 2 2 2 2 2 2 7 13 10 8 18 22 7 1 2 4 3 2 5 5 5 3 8 7 13 8 11 7 2 2 4 8 11 32 9 6 2 41 23 4 4 9 8 9 1 1 2 2 1 11 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 2 1 2 3 4 1 3 3 6 4 6 5 13 17 19 100 10 15 10 3 6 4 8 4 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 5H | 70 70 dq 1H J 10 86 | 67 66 d 1H J 86 | 61 60 ddt 1H J 55 112 168 | 54 53 m 1H | 53 52 m 3H | 46 46 dt 2H J 14 55 | 23 23 d 3H J 11 | 16 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)c2ncc(C(F)(F)F)cc2Cl)cc1Br | ir: 3 2 1 5 6 2 2 2 2 3 2 3 0 1 1 3 2 1 2 1 0 1 3 2 2 3 1 1 0 4 9 17 10 17 5 14 18 38 39 15 25 12 13 3 3 1 1 3 1 0 3 2 4 1 15 20 4 2 1 2 2 1 4 5 4 2 3 14 23 4 2 4 7 2 3 1 2 2 2 2 3 4 27 17 31 9 3 3 2 1 1 1 1 1 4 7 20 28 57 44 4 2 4 5 0 1 2 1 1 2 6 42 10 65 100 6 4 2 2 2 2 2 3 5 6 39 41 12 50 45 11 3 3 1 0 1 1 0 1 4 7 5 21 12 4 4 3 1 3 3 8 21 25 29 17 5 3 1 1 1 19 2 3 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 2 1 0 1 1 1 0 1 1 1 1 1 4 2 3 4 22 46 44 35 12 11 4 2 1 1 1 1 0 1 1 1 2 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 m 2H | 82 81 d 1H J 22 | 79 78 dd 1H J 21 83 | 72 72 d 1H J 83 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1ccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c2cc[nH]c12 | ir: 1 10 7 8 5 13 9 14 2 7 0 5 1 12 10 6 7 4 11 4 4 4 13 17 25 9 22 17 19 5 5 11 3 4 5 17 45 89 24 11 27 25 10 11 6 7 13 6 5 5 4 3 2 1 2 7 24 3 2 1 1 2 3 3 1 1 2 3 4 3 2 3 3 3 9 6 6 8 2 1 3 19 3 4 24 13 7 3 9 2 3 3 4 7 3 1 2 3 1 6 10 3 20 7 7 2 1 4 3 4 1 2 2 4 8 5 6 15 9 6 3 8 6 9 7 6 10 8 57 25 11 43 89 8 3 2 3 5 4 6 100 59 41 28 88 19 24 3 2 8 5 2 2 3 42 10 3 2 9 3 1 7 33 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 2 2 2 2 2 6 4 4 3 6 3 4 3 2 4 6 14 7 16 77 25 11 10 50 7 5 1 0 1 1 1 1 1 3 1 0 2 2 0 6 8 5 6 2 34 40 13 10 4 12 2 3 4 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 d 1H J 66 | 86 86 d 1H J 16 | 81 81 d 1H J 18 | 78 77 d 1H J 90 | 72 71 m 2H | 71 71 d 1H J 38 | 51 50 hept 1H J 61 | 42 41 q 2H J 66 | 32 31 td 2H J 8 83 | 28 28 t 2H J 83 | 16 15 d 6H J 61 | 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. |
O=C1CCN(c2cccc(C(F)(F)F)c2)CCN1[C@@H](CO)CCN1CCC2(CC2)[C@H](O)C1 | ir: 7 3 1 4 3 4 0 2 3 4 1 3 3 5 9 3 4 6 8 4 7 4 5 6 2 4 5 5 8 15 14 28 12 9 6 3 3 2 2 0 3 3 4 3 3 2 9 25 23 2 4 4 2 3 4 5 6 1 3 1 1 1 6 6 6 2 6 26 13 3 6 4 2 2 6 7 6 2 4 14 16 9 10 11 8 20 72 23 16 26 11 10 14 9 12 13 2 20 19 44 9 6 14 4 3 4 3 4 3 4 12 7 4 7 6 5 5 4 6 4 3 2 2 5 4 4 7 15 4 8 16 3 3 4 5 3 1 3 4 2 3 21 2 1 2 1 4 7 11 4 2 2 4 10 1 1 6 1 0 1 1 1 4 1 1 1 1 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 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 3 1 2 2 2 2 2 4 3 3 7 3 8 4 10 10 21 10 12 10 7 20 18 58 100 23 14 13 38 38 5 3 3 2 1 2 3 3 5 4 3 5 7 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 dd 1H J 70 107 | 72 72 t 1H J 21 | 71 71 ddd 1H J 11 22 107 | 70 70 ddd 1H J 11 21 69 | 40 40 t 1H J 60 | 38 37 m 2H | 37 36 m 3H | 36 35 m 2H | 35 34 m 3H | 33 33 d 1H J 51 | 29 29 dd 1H J 11 119 | 28 28 ddd 1H J 20 44 123 | 28 27 m 2H | 27 26 m 1H | 26 26 m 1H | 26 25 m 1H | 26 25 m 1H | 20 19 dtd 1H J 70 78 121 | 18 17 dtd 1H J 69 78 122 | 16 15 m 2H | 8 8 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C | ir: 4 5 2 2 6 2 2 2 3 4 1 3 5 3 2 3 2 2 2 2 1 1 3 2 3 4 6 4 8 10 6 9 11 21 9 11 11 19 2 2 1 2 1 2 2 2 2 2 1 1 2 1 1 3 2 2 3 2 2 1 1 6 3 1 2 4 3 3 4 5 5 4 14 4 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 4 4 7 3 4 3 3 1 2 2 3 5 2 3 2 2 10 4 6 11 8 8 4 4 8 6 3 2 5 7 10 10 6 6 7 5 3 2 4 6 6 4 9 20 12 2 3 3 11 6 3 3 5 4 12 18 47 10 100 19 27 10 2 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 2 1 1 3 2 1 2 3 3 9 7 6 8 18 7 9 5 1 3 3 4 2 4 4 3 2 1 1 1 1 1 1 1 1 0 0 1 1 2 4 6 53 9 4 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 58 57 m 2H | 57 56 d 1H J 90 | 52 51 ddt 1H J 12 24 165 | 51 50 m 2H | 50 49 ddt 1H J 12 24 171 | 45 45 m 1H | 44 44 dtd 1H J 18 70 88 | 42 41 m 2H | 37 36 m 1H | 36 35 m 1H | 26 25 dddt 1H J 14 68 83 154 | 24 23 dddt 1H J 14 69 83 149 | 22 18 m 7H | 17 16 m 2H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1CC(c2ccc(OC(F)(F)F)c(F)c2)CN(C(=O)N2CCSCC2)C1 | ir: 9 3 7 8 7 7 31 68 8 5 6 7 11 6 3 1 3 6 4 1 4 2 5 3 9 1 3 2 3 16 5 1 2 3 17 9 8 12 19 16 2 3 6 4 4 3 3 8 3 3 4 23 5 26 56 8 5 5 7 6 1 2 4 2 3 7 4 9 21 5 7 3 3 2 1 2 3 2 1 1 1 2 1 0 1 3 7 2 4 2 1 2 8 13 76 31 15 12 16 14 28 69 18 12 11 28 9 36 23 26 6 18 11 32 15 12 10 24 15 9 19 15 31 14 7 6 8 9 4 6 3 3 3 2 7 6 6 7 6 5 5 13 19 16 100 1 12 6 6 13 10 28 12 10 3 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 2 3 7 4 6 5 4 5 4 8 11 14 16 8 15 42 29 8 1 1 2 1 0 1 1 1 1 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 dd 1H J 47 88 | 70 69 ddd 1H J 7 22 121 | 69 68 ddd 1H J 6 22 88 | 41 41 dd 1H J 52 118 | 39 39 dd 1H J 55 115 | 39 38 dd 1H J 51 117 | 37 36 m 5H | 36 35 s 2H | 29 28 m 5H | 28 27 ddt 1H J 50 59 73 | 24 23 dt 1H J 76 139 | 21 21 dt 1H J 75 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC(=O)C(O)C#CCCC(C)C | ir: 5 12 3 12 2 6 4 8 7 7 3 4 6 7 17 18 3 4 3 4 3 3 3 2 3 3 3 3 3 3 2 3 3 1 2 3 2 2 2 3 4 7 5 2 2 3 2 3 3 4 4 4 2 4 4 2 3 3 1 2 2 3 4 4 4 2 2 2 2 2 2 3 3 4 2 5 3 10 4 24 10 6 4 7 20 20 67 100 75 21 8 6 9 6 2 3 10 21 5 2 1 2 1 2 3 2 7 6 16 16 23 8 5 3 3 4 6 6 8 9 4 2 2 6 3 2 3 4 2 1 2 3 1 1 2 2 1 1 1 1 1 2 2 7 24 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 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 2 1 1 1 1 1 1 2 2 1 1 4 3 3 4 4 4 3 1 5 5 3 3 11 6 16 19 7 3 0 2 3 1 0 1 4 7 36 49 1 2 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 50 49 dt 1H J 26 68 | 43 41 m 2H | 33 32 d 1H J 66 | 23 22 m 2H | 17 16 m 2H | 16 16 dd 1H J 56 112 | 15 13 m 4H | 10 9 t 3H J 70 | 9 9 dd 6H J 8 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)ccc1N=C1SC[C@H](CC(C)C)N1CC(C)C | ir: 4 16 28 12 49 23 32 12 7 16 10 15 10 28 14 20 11 9 14 5 3 5 8 9 18 16 7 4 3 4 4 3 6 9 5 5 29 4 6 3 8 6 17 4 7 7 10 8 9 5 8 5 6 42 45 37 11 12 6 7 9 9 7 8 5 11 7 13 9 9 5 7 9 7 7 4 13 15 4 2 5 6 7 9 19 8 23 13 22 8 5 6 7 5 2 8 6 10 17 13 13 13 35 22 16 15 12 15 13 14 23 18 9 8 26 51 30 68 39 13 23 15 6 7 10 14 39 22 8 11 9 8 8 9 8 12 15 5 5 18 38 12 8 6 10 15 100 12 83 12 4 4 47 3 1 6 5 0 3 6 3 5 3 5 3 1 2 5 3 1 2 4 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 2 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 1 3 4 2 2 3 3 2 2 4 4 2 2 3 3 2 2 4 3 2 4 7 8 2 6 8 5 15 15 8 8 8 13 7 26 14 93 32 29 82 18 16 9 10 5 4 4 2 3 3 3 2 3 4 2 2 4 4 3 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4; 1HNMR: 73 72 dt 3H J 12 159 | 36 36 dd 1H J 44 104 | 35 34 tdd 1H J 13 35 68 | 34 33 dd 1H J 44 104 | 32 31 m 1H | 30 29 dd 1H J 33 113 | 24 23 s 2H | 20 19 dtt 1H J 43 70 141 | 18 16 m 2H | 15 14 dt 1H J 70 119 | 10 9 m 9H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(-c2cnccn2)n(-c2ccc(Cl)nn2)n1 | ir: 5 8 5 7 6 11 50 30 71 28 23 42 42 23 18 7 9 17 15 10 4 4 3 6 6 11 8 5 8 12 3 2 3 6 16 5 4 3 5 4 4 3 5 10 3 3 3 4 3 4 6 0 14 67 93 7 9 7 5 4 4 8 13 4 27 44 5 3 7 32 11 77 8 7 45 23 5 12 7 7 9 11 16 4 3 3 4 6 9 3 8 35 15 24 6 4 4 4 9 19 5 3 5 3 13 14 15 8 2 4 8 40 68 24 85 28 16 26 16 9 9 5 4 8 74 38 10 5 8 9 14 6 9 100 57 21 19 16 9 18 7 8 25 6 6 15 26 17 78 15 7 8 8 11 5 4 8 4 10 6 3 5 3 3 3 3 2 3 3 3 3 3 3 3 3 2 2 2 3 2 2 2 2 2 3 2 2 3 2 3 3 3 2 3 2 2 3 3 3 3 3 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 3 2 2 2 2 2 3 2 3 3 2 2 3 3 2 3 2 2 3 2 2 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 6 6 13 16 8 32 44 68 15 14 6 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 2 2 2 2 2 3 2 3 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; 1HNMR: 94 93 d 1H J 14 | 90 89 d 1H J 33 | 87 86 dd 1H J 13 35 | 86 86 d 1H J 81 | 78 77 d 1H J 82 | 75 74 s 1H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)c1ccc(Cl)cc1)N1CCNCC1 | ir: 12 12 13 11 12 15 11 12 12 13 12 12 13 13 11 11 11 11 11 11 12 16 14 12 11 12 13 13 12 12 14 12 11 11 11 11 11 15 30 28 42 23 20 55 29 18 12 11 11 13 11 9 37 0 54 50 56 31 19 10 16 23 27 14 24 25 16 12 15 19 17 13 13 16 15 11 12 12 11 11 12 12 12 13 14 41 24 26 17 16 14 12 12 13 11 12 12 13 20 19 21 15 12 12 14 12 14 16 27 50 76 37 17 18 13 20 31 22 20 16 18 16 28 17 16 17 15 16 16 24 20 15 13 13 12 12 11 11 11 11 12 13 23 16 25 13 12 16 17 26 21 15 14 12 12 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 11 11 11 10 11 11 11 11 11 12 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 12 11 10 11 12 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 10 11 11 10 11 11 11 11 11 11 11 11 11 12 11 11 11 12 12 11 11 12 13 13 12 12 12 11 12 13 13 14 24 24 24 25 33 16 12 12 13 15 12 11 12 12 11 10 12 14 12 13 19 34 93 100 61 13 12 12 11 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 11 11 11 10 11 11 11 10 11 11 11 11 11 11 11 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 11 11 11 10 11 11 11 10 11 11; 1HNMR: 79 78 m 2H | 75 74 m 2H | 41 40 q 1H J 72 | 31 31 ddd 2H J 27 50 125 | 30 29 ddd 2H J 27 50 125 | 29 28 m 4H | 24 23 p 1H J 37 | 13 13 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1 | ir: 8 15 9 13 4 7 7 6 4 5 7 3 3 15 7 4 4 2 3 3 2 3 11 5 2 2 6 3 4 5 5 9 14 8 6 3 5 5 94 10 7 7 5 1 3 8 8 32 8 9 7 3 2 4 5 1 2 4 2 0 3 3 2 1 7 4 7 10 5 7 12 4 29 7 7 4 4 5 3 3 10 6 3 2 3 8 8 5 4 7 5 3 5 2 3 1 2 2 1 1 3 2 3 2 3 5 2 3 4 4 7 36 10 2 2 2 3 2 1 2 5 3 2 4 4 11 4 5 2 2 5 3 6 3 2 3 4 3 3 3 4 5 1 2 4 9 10 17 10 4 13 98 25 100 80 1 7 29 65 8 4 6 34 11 4 1 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 2 3 3 4 6 7 4 21 43 14 3 5 2 3 1 1 1 1 1 1 1 1 1 2 5 15 27 6 2 1 2 2 1 1 4 3 2 43 33 3 5 4 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 1 2 2 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: 85 84 m 2H | 74 73 m 2H | 69 69 t 1H J 21 | 68 68 m 2H | 68 67 dt 1H J 19 75 | 43 43 t 2H J 60 | 42 42 s 2H | 39 38 td 4H J 7 55 | 38 37 m 4H | 34 32 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(CN2C[C@H]3CCCN3C[C@H]2CN[C@@H]2CCCc3ccccc32)cc1 | ir: 1 2 2 1 2 6 3 1 4 1 1 2 5 2 1 2 2 1 4 7 2 1 5 5 5 3 3 2 6 5 4 2 5 3 3 4 11 8 6 35 6 55 28 11 12 13 10 8 2 6 6 1 3 5 12 23 22 2 5 1 3 5 4 14 5 2 5 6 8 3 4 2 8 5 9 12 5 6 7 4 16 22 22 6 16 5 19 12 4 16 8 6 3 2 2 3 18 4 4 5 2 5 9 11 14 8 11 8 100 10 1 5 8 7 7 6 4 8 2 9 11 5 4 6 8 8 7 9 4 6 18 12 9 4 8 14 4 5 7 7 2 7 27 13 9 2 1 1 3 26 3 1 3 1 1 1 1 1 1 5 1 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 4 6 2 2 4 4 2 3 6 14 27 14 83 44 14 5 3 2 2 2 1 1 1 1 1 1 1 2 4 2 3 15 74 37 16 1 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 72 m 5H | 73 73 s 3H | 71 71 ddd 1H J 9 18 78 | 39 38 m 1H | 36 36 d 1H J 124 | 35 35 d 1H J 124 | 30 26 m 13H | 22 21 m 1H | 20 18 m 4H | 18 17 m 1H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1CCC(CN2CCCC2)NC1 | ir: 5 2 2 11 4 5 1 2 2 2 1 2 2 3 1 1 2 1 0 1 2 2 1 1 1 1 0 1 1 0 1 4 5 5 2 1 1 1 1 2 1 1 1 2 3 2 2 2 3 1 1 2 2 7 6 2 3 0 1 1 2 2 4 6 3 1 1 2 1 1 2 2 2 1 2 3 2 2 2 4 3 1 2 2 2 6 15 10 6 1 1 2 2 1 2 1 0 1 1 1 0 1 1 1 1 1 6 3 3 3 2 5 1 8 5 3 2 3 3 5 5 3 3 3 3 2 2 4 1 2 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 0 2 4 65 100 67 9 3 2 2 1 1 2 1 1 8 40 15 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 38 38 m 1H | 35 35 d 1H J 44 | 32 31 dt 1H J 52 73 | 30 29 dtt 1H J 36 53 72 | 30 29 ddd 1H J 36 52 128 | 29 28 m 4H | 27 26 m 2H | 25 24 dd 1H J 36 118 | 18 17 m 6H | 16 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=C(/C)NCC1CNC/C1=N\OC | ir: 6 8 10 4 13 19 11 12 4 9 4 15 31 11 20 10 9 21 28 10 4 6 10 12 28 37 23 41 43 50 27 7 13 26 13 19 32 37 22 6 5 11 8 7 5 5 9 8 11 14 7 6 4 4 4 9 8 13 7 3 5 10 10 8 9 7 3 3 6 9 7 4 3 8 8 21 40 96 27 15 7 4 2 2 3 3 1 2 4 3 2 4 5 3 2 2 3 3 3 4 5 8 8 8 12 7 0 5 13 11 12 14 9 11 100 29 28 7 8 10 8 9 10 15 15 16 18 7 8 14 7 8 6 4 3 6 9 1 25 99 12 5 4 2 5 13 24 26 23 29 7 7 4 2 3 3 2 2 2 2 5 22 62 14 5 0 2 4 2 0 2 3 2 1 2 3 2 1 2 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 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 2 2 2 1 1 2 2 1 2 4 3 2 3 3 3 5 4 5 3 3 6 7 5 18 14 13 19 27 5 4 3 1 2 3 3 1 2 3 2 2 2 3 2 3 3 4 30 40 14 12 28 48 54 66 34 18 28 26 8 2 5 5 2 2 3 3 1 1 3 2 1 2 2 2 1 1 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 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 85 85 t 1H J 60 | 46 46 q 1H J 13 | 42 41 q 2H J 61 | 39 39 s 2H | 36 35 m 2H | 34 34 dd 1H J 35 150 | 33 32 m 2H | 30 30 ddd 1H J 27 36 122 | 27 26 tt 1H J 25 35 | 26 26 p 1H J 35 | 21 21 d 3H J 13 | 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. |
CC(=O)OC1CNCC12CC2 | ir: 1 2 2 2 1 2 2 2 2 2 3 2 1 4 2 2 4 3 4 4 5 2 3 2 2 2 1 2 1 1 2 1 2 1 1 2 2 8 2 3 3 2 2 3 15 10 3 2 8 7 10 3 3 2 2 1 2 7 4 3 7 13 28 27 29 21 6 5 3 3 5 18 11 5 5 4 2 2 2 3 4 2 3 4 9 2 2 2 3 2 1 2 3 2 2 1 2 4 3 6 31 6 13 37 5 5 4 3 2 14 52 14 13 10 5 4 3 3 3 3 4 9 7 10 4 5 4 3 3 5 4 16 5 2 2 2 2 2 2 2 2 2 3 1 69 1 1 2 2 2 2 10 3 2 2 2 2 1 1 2 3 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 2 2 2 1 2 2 2 2 4 3 2 5 3 10 7 4 7 4 3 2 2 2 5 24 4 2 1 1 2 2 1 1 2 3 1 0 4 7 100 37 1 0 2 2 1 1 2 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: 48 47 s 1H | 33 33 dd 1H J 55 131 | 31 30 dd 1H J 55 132 | 30 30 d 2H J 26 | 23 22 ddd 1H J 25 54 79 | 20 20 s 3H | 11 10 m 2H | 6 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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