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O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc2ccccc2c1 | ir: 4 3 1 2 0 2 1 3 1 2 3 5 4 5 1 2 4 5 5 2 1 2 2 2 2 9 2 3 0 1 1 1 1 1 1 1 1 2 6 13 7 25 100 35 24 6 4 1 1 0 2 2 1 2 12 5 1 0 0 2 2 0 1 0 0 1 3 3 1 1 0 1 1 4 10 7 1 0 1 1 1 6 2 0 3 1 1 1 0 1 1 3 4 3 2 9 1 9 12 11 10 3 2 3 4 4 4 3 9 26 14 8 1 3 1 1 1 1 2 2 3 1 2 3 2 1 0 0 0 1 0 0 1 1 4 3 4 11 3 5 0 2 1 2 1 5 8 16 16 15 39 11 2 3 3 3 1 2 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 2 1 13 47 42 5 3 2 2 0 1 0 0 0 0 1 0 0 0 0 0 1 1 2 3 7 3 5 8 7 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 m 2H | 81 81 s 1H | 80 79 m 5H | 78 77 dp 1H J 14 106 | 77 76 m 2H | 76 75 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1c2ccc(-c3ccc(Cl)cc3)cc2C(C)(c2ccccc2)CC1(C)C | ir: 1 1 1 1 1 1 2 2 1 3 5 2 1 2 1 3 2 6 2 3 1 1 7 2 3 1 3 3 4 12 3 0 7 7 2 9 1 1 1 5 2 2 25 1 1 1 3 1 1 3 3 1 5 10 51 4 10 5 1 1 1 1 1 1 1 1 4 4 12 14 7 7 4 2 1 1 1 1 2 2 1 3 1 1 1 1 2 11 1 2 0 2 2 1 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 2 2 4 3 1 4 1 4 1 1 16 2 1 2 4 2 1 2 4 6 5 35 6 4 4 7 2 1 2 2 2 3 5 6 11 85 44 7 6 100 7 1 5 8 4 1 3 1 1 2 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 1 3 1 1 1 1 1 1 1 2 1 1 5 9 19 16 43 51 40 27 6 2 3 1 2 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 dd 1H J 22 62 | 75 75 m 5H | 74 74 d 1H J 21 | 74 73 d 1H J 62 | 73 72 m 6H | 24 23 d 1H J 132 | 23 22 s 3H | 22 21 d 1H J 132 | 16 16 s 3H | 15 15 s 3H | 14 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CC(C2CCCCC2)Oc2ccc(Br)cc21 | ir: 2 2 1 2 2 2 2 5 4 6 2 2 21 5 2 4 2 2 2 9 3 2 1 2 10 22 6 3 2 1 1 2 2 1 1 3 3 5 13 3 3 6 4 2 2 1 3 3 2 2 4 14 5 14 47 26 5 7 5 3 2 3 3 4 22 7 2 6 15 4 2 3 2 5 2 3 2 6 19 2 2 3 22 4 2 2 2 2 5 6 2 1 1 2 3 2 2 3 7 3 2 2 7 5 4 6 15 11 7 11 21 7 7 7 3 6 6 10 12 9 12 3 3 3 10 33 7 7 7 3 3 1 1 2 3 4 13 3 3 1 1 3 3 1 0 23 79 26 8 1 2 44 10 20 3 2 2 2 2 1 8 4 1 1 2 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 3 4 3 6 4 8 3 2 9 12 7 37 28 9 23 48 100 9 5 3 3 3 2 2 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 d 1H J 25 | 77 76 dd 1H J 25 89 | 71 70 d 1H J 88 | 46 45 dt 1H J 59 70 | 33 32 dd 1H J 59 163 | 31 30 dd 1H J 59 163 | 19 18 dp 1H J 62 70 | 17 16 m 2H | 16 13 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc2c(=O)c3ccccc3ccc2c1 | ir: 1 1 0 2 5 5 27 9 17 11 3 6 2 1 2 2 2 1 2 2 3 1 3 9 1 2 8 20 9 46 15 13 6 28 20 4 7 4 2 2 17 96 26 48 4 1 2 1 0 1 1 2 2 8 59 5 1 4 2 0 2 9 1 1 1 2 4 59 18 4 2 1 2 1 2 2 2 2 1 0 1 1 5 1 1 1 1 0 10 3 1 2 1 2 2 36 63 4 9 9 3 8 12 6 33 42 3 2 3 3 4 1 1 4 5 1 1 2 5 5 15 20 8 5 5 7 19 9 5 3 4 3 6 82 44 5 6 4 22 11 11 20 15 6 19 5 7 25 10 9 29 14 14 2 1 4 3 29 1 1 1 1 1 1 2 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 2 3 0 0 2 1 1 0 2 2 0 1 5 3 3 9 20 30 62 100 23 10 11 6 2 1 2 1 0 1 1 1 0 1 1 1 1 0 1 0 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 1; 1HNMR: 83 83 d 1H J 21 | 80 80 d 1H J 82 | 80 79 dd 1H J 16 78 | 79 78 dd 1H J 21 82 | 77 77 dd 1H J 15 80 | 77 76 d 2H J 16 | 76 75 td 1H J 14 78 | 75 74 td 1H J 16 78 | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(O)=CC(=O)N(Cc1ccc(F)c(C)c1)OC | ir: 3 9 9 9 5 5 8 6 5 8 9 14 16 15 56 16 11 9 6 9 6 6 5 6 4 4 5 6 5 5 6 6 9 9 5 5 3 4 4 6 7 6 6 5 11 4 4 4 6 9 5 4 4 8 13 5 5 5 5 3 4 12 8 0 18 4 8 5 7 4 5 6 6 9 4 5 4 4 5 4 5 13 5 5 11 24 6 5 4 4 4 4 4 4 5 5 5 11 48 19 8 5 3 3 4 4 4 17 4 4 3 4 4 4 5 4 4 5 4 4 5 4 3 5 5 5 5 8 7 8 7 56 6 5 4 4 5 3 3 4 5 9 26 31 5 4 4 4 4 31 6 4 4 6 4 4 4 4 3 4 7 24 4 4 3 3 4 4 3 3 3 4 3 3 3 4 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 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 4 4 4 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 4 4 4 4 5 5 9 7 11 66 11 3 7 6 5 4 71 100 11 6 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 4 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 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 72 71 m 2H | 69 69 dd 1H J 82 101 | 59 59 s 1H | 46 46 d 2H J 9 | 39 38 s 3H | 36 36 s 3H | 23 22 d 4H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(C)C(=O)C(CCCCCCO)=C(C)C1=O | ir: 4 3 6 6 4 5 3 5 18 6 15 6 6 1 5 2 5 3 1 1 1 0 1 1 0 1 2 2 1 1 0 1 1 0 0 2 3 3 5 8 8 74 20 21 6 5 5 2 1 2 1 2 3 3 1 1 2 0 1 0 1 1 3 2 2 3 2 1 3 2 2 2 3 3 3 2 3 2 5 4 4 3 4 6 9 19 38 25 33 31 26 18 14 14 9 5 3 2 1 2 3 2 1 1 2 2 7 5 7 12 7 5 9 9 16 13 51 23 29 22 4 6 5 3 5 3 2 3 3 2 1 3 2 1 1 1 1 3 1 2 1 0 0 3 6 11 100 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 4 2 4 4 4 6 3 4 4 5 7 6 8 13 18 17 5 8 3 4 3 3 3 5 26 23 17 2 2 3 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 36 35 q 2H J 58 | 30 29 tq 2H J 10 81 | 27 27 t 1H J 59 | 21 20 m 9H | 17 15 m 4H | 14 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1 | ir: 18 25 14 8 8 7 10 5 3 6 3 3 3 3 3 3 3 1 5 3 1 4 2 3 2 6 3 2 1 4 4 3 10 5 6 13 6 2 12 3 3 10 10 3 2 1 1 2 9 9 5 11 10 21 12 23 10 9 4 0 1 2 1 1 1 1 1 0 8 5 1 0 1 2 1 1 2 5 7 4 3 1 1 1 2 5 2 6 3 3 4 1 2 8 4 1 1 7 2 1 1 1 0 0 1 1 6 1 1 1 1 1 1 1 0 2 3 6 3 2 4 4 3 3 3 4 6 1 1 1 1 1 1 2 6 12 1 2 1 1 1 1 1 1 1 2 4 25 3 10 24 5 10 10 22 100 21 19 6 1 1 2 5 17 2 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 1 2 4 6 3 6 15 25 89 25 5 7 9 4 3 2 3 2 2 1 1 1 1 1 1 1 13 27 4 2 1 0 0 1 2 0 1 25 62 65 28 15 7 2 1 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 2 0 2 1 2 2 2 2 3 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; 1HNMR: 76 76 m 2H | 74 74 m 2H | 72 72 dq 2H J 9 75 | 67 66 m 2H | 51 51 d 2H J 9 | 44 44 s 2H | 24 23 p 1H J 56 | 11 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC[C@@H]1CN2CCOC[C@@H]2CN1 | ir: 11 7 10 10 13 6 10 9 5 11 8 4 4 2 4 2 2 1 3 2 3 5 3 2 4 3 2 4 4 5 7 3 2 3 3 2 2 3 6 6 8 11 6 8 7 13 7 3 7 9 12 8 18 16 14 9 3 8 5 6 10 11 5 4 7 4 4 3 4 8 7 12 7 8 9 10 3 3 6 3 5 8 22 5 7 14 32 59 18 29 9 2 8 13 3 3 9 4 2 5 3 4 5 5 5 22 23 19 31 10 4 4 3 2 3 3 6 6 2 2 4 2 1 6 14 27 10 6 3 4 3 3 6 1 1 1 1 1 1 2 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 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 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 2 1 0 1 2 3 2 3 3 2 3 2 2 3 1 5 6 1 1 2 2 4 5 5 16 40 56 22 6 7 2 4 6 5 0 7 10 5 100 93 7 9 8 0 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 39 38 dd 1H J 19 111 | 38 38 t 1H J 55 | 37 36 m 4H | 35 34 dt 1H J 52 117 | 32 31 ddd 1H J 23 39 117 | 31 30 dt 1H J 39 77 | 30 29 m 3H | 28 28 ddd 1H J 36 58 124 | 27 27 m 2H | 25 24 tt 1H J 21 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2ccccc2cc1CN1CCC(CCc2cccc3c2OCO3)CC1 | ir: 4 4 3 2 3 4 5 4 1 3 4 2 4 3 2 2 1 1 1 1 2 6 24 7 2 8 2 2 3 5 4 7 2 2 2 4 6 4 6 6 8 7 25 100 12 6 15 36 39 19 7 6 10 5 4 4 2 1 2 5 4 2 8 1 6 5 5 4 6 4 5 7 4 2 4 7 9 5 10 7 11 24 14 2 3 5 7 21 22 3 2 3 3 4 24 5 3 2 3 4 10 20 11 6 5 6 6 5 4 3 5 7 5 2 3 1 1 1 3 3 2 5 2 1 0 1 1 5 1 4 4 5 1 3 8 25 14 7 10 7 7 3 2 1 1 4 3 6 8 3 2 6 30 11 2 18 7 5 2 1 1 1 1 0 5 10 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 3 3 2 3 3 2 2 3 2 3 8 10 10 65 14 54 3 5 3 1 1 2 0 1 1 1 1 1 1 1 1 1 3 12 2 10 10 18 18 18 3 2 2 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 98 s 1H | 78 77 t 1H J 15 | 77 77 m 1H | 74 73 m 2H | 72 71 ddd 1H J 20 66 84 | 70 69 t 1H J 81 | 68 67 m 2H | 59 59 s 2H | 39 38 d 2H J 16 | 28 27 ddd 2H J 55 81 121 | 27 26 td 2H J 8 82 | 26 25 ddd 2H J 55 83 121 | 19 18 ddt 2H J 55 82 123 | 17 16 m 4H | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccnc1 | ir: 25 28 31 17 35 15 4 9 12 5 1 12 15 6 3 8 10 4 3 8 10 3 2 9 9 3 3 9 16 2 14 27 100 36 82 30 8 5 6 14 10 3 6 11 7 2 6 11 7 1 5 11 7 9 13 18 20 10 7 17 15 19 24 32 15 7 6 8 6 19 25 28 6 2 9 12 8 8 14 19 16 18 18 9 3 3 9 9 2 4 9 8 2 4 9 8 2 4 10 7 1 4 11 7 2 5 11 7 0 5 13 7 12 29 20 36 37 16 20 18 5 7 10 13 3 12 12 5 1 8 10 4 2 9 11 6 9 24 73 67 21 15 10 1 68 32 58 48 12 7 8 12 8 18 30 11 29 10 8 13 20 13 9 4 6 9 6 3 6 9 6 2 6 9 5 2 6 9 5 2 6 9 5 3 7 9 5 3 7 8 4 3 7 8 4 3 7 8 4 4 8 8 4 4 8 7 3 4 8 7 3 5 9 7 3 5 9 6 2 5 9 6 2 5 9 6 2 6 10 6 2 6 9 5 2 6 9 5 2 6 9 5 3 7 8 4 3 7 8 4 3 7 8 4 4 7 8 4 4 8 7 4 4 8 7 3 4 8 7 3 5 9 7 3 5 9 7 3 5 10 7 3 7 11 8 10 20 41 59 15 12 9 6 4 7 9 5 3 6 8 5 3 7 8 4 3 7 8 4 4 7 7 4 4 7 7 4 4 8 7 4 4 8 7 3 5 8 6 3 5 8 6 3 5 8 6 3 5 9 6 3 6 9 6 3 6 9 5 3 6 8 5 3 6 8 5 3 6 8 5 4 7 8 4 4 7 7 4 4 7 7 4 4 7 7 4 4 7 7 4 5 8 7 3 5 8 6 3 5 8 6 3 5 8 6 3 5 8 6 3; 1HNMR: 92 91 t 1H J 18 | 88 87 ddd 1H J 16 26 48 | 82 82 m 1H | 74 74 dd 1H J 49 80 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccnc2c(NC3CNCCC3c3ccc(F)c(Cl)c3)ncnc12 | ir: 2 2 1 3 4 4 3 2 4 6 1 23 19 3 13 4 2 2 4 9 4 10 20 3 7 5 12 6 9 9 22 39 37 15 9 9 17 7 11 11 24 4 5 7 4 5 10 8 5 5 3 2 7 2 7 3 13 7 5 2 2 4 2 3 5 1 4 4 4 25 1 2 4 5 7 3 2 2 4 2 7 2 1 2 4 1 1 1 3 2 1 2 2 2 1 2 3 2 7 14 3 1 1 1 0 3 2 2 1 2 3 4 2 6 9 44 11 5 2 3 4 6 9 15 22 29 11 4 2 2 1 2 3 4 4 4 4 3 7 16 5 1 1 1 1 4 6 2 2 11 7 2 1 2 4 4 5 9 16 3 3 65 8 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 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 0 1 1 1 1 1 2 2 2 9 11 3 5 1 1 1 1 0 1 1 1 0 0 1 1 2 3 4 15 9 22 28 7 5 7 22 28 6 5 3 7 100 46 7 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; 1HNMR: 86 86 d 1H J 53 | 85 85 s 1H | 81 81 s 2H | 80 80 d 1H J 55 | 74 74 m 1H | 72 71 m 3H | 44 43 ddt 1H J 32 70 81 | 33 32 ddd 1H J 32 49 128 | 32 31 dddd 1H J 26 37 55 134 | 30 29 m 2H | 29 28 dddd 1H J 26 38 53 134 | 26 26 tt 1H J 38 48 | 22 21 dtd 1H J 27 55 147 | 19 18 dtd 1H J 26 53 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(CO)C1 | ir: 1 2 1 1 1 2 1 1 3 4 2 2 5 4 5 4 27 14 4 41 23 8 7 8 1 2 1 9 5 6 33 7 2 1 2 1 3 1 1 6 21 38 3 4 10 10 17 2 6 3 10 9 1 1 1 2 4 2 1 3 8 10 2 1 1 1 2 2 1 3 19 4 4 1 10 8 3 3 3 2 1 5 2 5 9 21 37 23 9 13 3 4 38 3 4 4 2 5 5 9 16 4 5 21 7 4 3 1 5 1 1 3 0 1 2 1 0 1 3 2 0 1 2 5 2 1 2 1 2 13 9 4 3 2 2 2 20 2 7 4 8 29 5 9 4 1 2 1 1 3 10 11 3 45 32 64 100 11 3 6 2 2 2 4 5 1 1 1 0 0 0 0 0 0 0 0 0 1 0 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 0 1 1 1 2 3 7 2 3 6 3 8 16 7 10 7 6 10 12 2 2 1 6 16 4 3 1 2 0 1 1 1 1 0 1 2 3 3 6 9 5 19 47 17 2 4 3 3 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 s 1H | 82 82 s 1H | 76 75 s 1H | 75 74 dd 1H J 55 64 | 71 71 d 1H J 55 | 36 36 m 2H | 30 29 t 1H J 44 | 28 28 s 2H | 23 22 dd 2H J 53 127 | 22 21 pt 1H J 38 53 | 20 20 dd 2H J 53 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccc(Oc2ccc(N)c(O)c2F)cn1 | ir: 4 3 7 4 6 5 9 13 15 21 12 4 7 8 28 7 3 2 2 3 2 4 3 2 3 2 3 2 2 3 2 2 1 2 3 3 4 5 6 4 2 4 2 2 1 2 2 2 2 2 3 1 3 9 31 21 6 3 13 3 2 2 2 1 2 4 11 2 2 6 4 4 3 2 2 1 2 2 2 2 3 10 5 23 36 9 8 4 15 18 13 3 3 1 1 1 2 1 1 1 4 2 3 3 4 15 4 2 2 3 1 1 2 2 1 2 3 3 2 7 4 4 2 6 3 1 1 2 2 1 0 2 3 20 2 2 2 1 1 2 2 2 1 2 2 1 1 4 6 1 2 3 5 14 46 39 25 3 3 0 5 19 8 3 2 2 1 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 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 4 1 1 2 2 1 1 2 2 1 1 2 2 1 1 4 3 2 1 2 1 1 1 2 2 1 2 6 13 14 5 9 19 9 23 7 3 0 3 6 1 100 23 2 2 2 1 1 2 1 1 27 15 3 2 2 1 1 1 1 1 2 2 4 34 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 3 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2; 1HNMR: 82 82 d 1H J 19 | 80 80 d 1H J 90 | 75 75 d 1H J 46 | 74 73 dd 1H J 19 91 | 63 63 dd 1H J 49 85 | 62 61 d 1H J 84 | 40 40 s 2H | 34 33 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC(CCNCc1ccccc1)Cc1ccc(F)cc1 | ir: 2 2 0 1 1 0 1 1 2 1 1 7 1 1 1 1 1 1 2 1 1 1 1 4 2 1 1 1 2 4 7 2 2 1 1 1 3 2 5 45 14 12 15 9 5 2 10 4 3 4 2 3 2 1 6 13 4 3 1 1 1 0 4 3 3 7 12 5 8 5 3 2 4 2 1 1 2 2 4 1 1 1 1 2 2 1 16 31 29 45 5 3 3 2 2 2 3 18 5 2 1 1 2 2 1 2 1 2 1 6 1 15 99 7 1 5 2 1 1 2 5 4 2 3 2 2 1 2 2 5 4 8 3 3 6 6 3 2 1 1 1 1 4 17 2 2 5 29 9 3 1 4 3 2 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 0 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 11 3 61 100 13 8 4 2 3 3 7 43 8 3 1 0 1 1 1 1 3 3 22 36 22 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 73 72 m 1H | 72 71 ddt 2H J 9 35 79 | 71 70 m 2H | 40 40 p 1H J 53 | 39 38 dd 2H J 11 54 | 39 38 m 1H | 31 31 d 1H J 55 | 30 29 dq 1H J 52 136 | 29 28 m 2H | 27 26 ddt 1H J 9 68 138 | 18 17 ddt 1H J 52 68 139 | 16 15 ddt 1H J 52 68 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClCCOc1ccc(Br)cc1 | ir: 1 3 4 5 4 5 13 10 2 5 7 3 1 3 3 1 1 2 3 1 1 2 3 3 1 3 2 1 1 2 3 3 3 3 2 1 4 5 3 2 2 4 2 1 3 7 4 2 2 4 2 11 12 22 63 50 6 5 3 2 3 5 5 1 3 5 9 5 13 7 2 1 2 3 1 1 3 4 1 1 3 46 3 2 3 5 5 5 3 3 1 3 11 5 1 3 3 2 1 2 5 3 1 2 5 7 6 6 6 3 1 2 3 2 3 5 6 6 1 3 3 3 5 7 5 4 2 3 4 2 0 2 2 1 1 2 3 1 1 2 2 1 1 3 6 66 100 10 8 3 5 12 13 3 2 3 2 0 1 3 18 1 2 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 5 7 3 4 6 3 1 2 4 3 9 16 15 39 20 28 13 9 11 4 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 74 73 m 2H | 69 68 m 2H | 42 42 t 2H J 23 | 38 38 t 2H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2n(CCc3ccccc3)cccc-2c1CC#N | ir: 1 3 6 3 1 8 6 4 5 5 8 7 9 5 6 6 4 4 13 17 1 4 5 2 2 4 5 3 2 9 11 11 26 25 4 3 6 13 14 23 53 17 7 7 7 8 23 34 51 26 9 3 5 10 5 2 7 14 8 3 4 7 4 1 4 7 4 6 8 18 5 6 11 6 3 2 6 10 6 9 5 5 3 3 4 5 2 2 8 24 5 19 14 4 1 3 6 13 3 3 4 6 2 3 5 4 2 5 7 4 3 10 17 5 3 5 5 4 5 4 5 9 3 5 8 5 6 7 6 4 2 5 5 7 9 25 12 4 3 5 17 100 67 65 22 10 9 6 7 1 2 13 8 2 2 5 3 2 9 7 3 0 2 6 6 1 2 5 3 0 3 5 2 0 3 5 3 1 3 11 4 1 3 4 2 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 2 4 3 1 2 4 3 1 3 5 3 2 5 6 7 6 6 7 8 1 5 6 8 23 18 24 32 75 36 45 38 9 8 7 4 2 4 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 73 72 m 7H | 72 71 dq 1H J 10 69 | 67 66 t 1H J 72 | 42 42 td 2H J 9 57 | 37 37 s 2H | 30 29 tt 2H J 9 58 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CCNc2nccc(-c3ccc(CC(C)C)cc3)n2)ccc1O | ir: 15 32 80 37 16 15 11 7 4 5 12 6 8 5 12 3 1 2 1 3 3 2 7 4 4 4 2 2 2 3 5 10 2 2 2 1 3 4 2 0 2 3 3 2 3 5 3 4 9 12 8 17 76 100 64 22 10 11 8 4 3 2 1 6 3 12 7 5 14 7 4 9 45 12 6 7 4 9 10 27 13 5 3 3 3 3 7 11 2 3 9 8 13 26 14 3 3 4 4 4 4 4 8 3 2 2 2 4 11 10 8 7 3 1 1 1 0 3 5 5 11 4 2 7 5 4 2 2 4 4 8 10 5 2 1 37 6 4 21 17 8 5 2 10 10 10 20 89 43 21 38 62 9 8 7 19 45 22 8 1 2 4 6 13 5 1 1 0 1 1 1 0 1 1 0 0 1 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 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 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 3 1 1 1 1 1 2 2 1 2 3 2 4 5 21 15 20 48 31 17 6 4 3 2 4 20 47 4 2 1 2 2 2 3 2 1 2 2 2 4 2 40 58 68 25 11 6 4 1 2 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 84 83 d 1H J 48 | 80 80 m 2H | 73 72 m 3H | 68 67 d 1H J 88 | 67 66 ddt 1H J 8 17 86 | 66 66 dt 1H J 8 18 | 63 63 s 1H | 58 57 t 1H J 46 | 39 38 s 2H | 37 36 td 2H J 46 70 | 30 30 tt 2H J 9 70 | 25 25 dt 2H J 9 70 | 19 18 dp 1H J 69 139 | 9 9 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(N)c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C | ir: 10 8 44 36 3 10 6 5 3 5 7 8 19 21 18 4 3 7 6 6 7 6 5 5 8 9 8 3 3 4 5 9 6 8 5 3 4 8 6 2 6 9 6 3 9 10 11 8 6 6 6 4 14 23 16 43 37 11 7 5 6 16 16 26 11 15 10 6 8 18 20 24 8 8 7 9 18 34 16 26 59 14 12 6 7 7 9 14 5 5 6 11 8 11 6 5 7 11 12 12 6 7 3 5 14 13 5 4 8 11 9 11 10 8 7 21 11 11 0 13 20 9 6 11 27 32 35 42 22 34 29 58 74 83 56 34 6 8 5 5 7 6 11 55 100 52 16 7 4 12 27 14 20 56 51 15 7 5 5 3 4 4 5 9 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 5 4 5 6 6 8 14 6 8 9 5 8 8 7 6 13 25 18 37 46 27 10 9 7 6 3 5 6 5 7 11 19 27 36 27 26 15 12 14 13 10 89 32 3 8 8 1 1 5 4 1 2 4 4 1 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 72 72 m 2H | 70 70 q 1H J 9 | 46 45 pt 1H J 8 65 | 41 40 ddd 1H J 38 64 123 | 38 37 ddd 1H J 38 64 123 | 37 36 m 5H | 30 30 dd 1H J 64 178 | 29 27 m 3H | 21 19 m 3H | 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(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc(C)c1OCCN1CCCC1 | ir: 4 9 13 14 11 4 5 2 2 2 2 1 1 2 6 5 3 8 1 2 1 1 1 1 1 1 1 3 2 1 1 1 4 3 12 19 7 1 2 4 1 3 7 1 1 2 2 3 2 0 2 5 9 44 57 46 6 9 6 0 2 7 1 2 4 8 7 15 5 7 13 14 2 2 1 2 2 7 100 5 1 1 2 2 2 1 6 19 2 3 5 1 2 8 1 1 1 9 3 1 3 5 19 2 2 6 6 3 5 2 1 1 3 3 6 3 3 5 7 6 10 9 1 6 1 2 4 1 5 2 1 1 2 3 3 36 32 4 4 1 0 3 3 79 7 7 2 9 6 1 7 8 8 3 1 2 3 4 4 2 1 20 1 6 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 4 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 6 6 20 44 20 21 20 3 2 2 2 2 1 1 1 1 1 1 1 0 1 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 86 85 d 1H J 19 | 80 79 dd 1H J 20 70 | 79 79 d 1H J 20 | 76 75 m 2H | 75 75 d 1H J 69 | 74 73 m 3H | 42 41 t 2H J 59 | 39 39 s 2H | 32 31 m 4H | 30 30 t 2H J 59 | 23 22 s 2H | 20 19 p 4H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)cc2c(=O)oc(-c3cc(Br)nn3-c3ccccc3Cl)nc12 | ir: 10 7 8 14 4 4 11 4 5 5 4 4 4 4 4 14 5 5 5 5 5 3 4 5 5 4 4 4 4 3 4 4 4 3 4 4 5 3 12 25 5 10 18 26 17 6 7 21 3 6 5 3 5 5 4 3 4 4 5 4 7 22 4 5 11 6 8 8 25 28 10 12 9 6 9 12 5 5 10 5 4 10 6 4 4 4 5 14 8 5 19 44 7 4 4 3 4 4 4 4 4 4 3 5 5 23 6 5 5 7 6 4 4 4 6 5 8 7 30 9 16 7 4 4 6 7 5 11 12 9 3 6 9 22 5 5 13 22 5 5 10 29 8 3 3 5 5 38 13 5 4 5 12 29 7 5 85 5 4 9 4 0 21 3 3 5 7 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 3 4 4 3 4 4 4 3 4 4 3 3 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 3 4 4 3 4 4 4 3 3 4 4 5 7 4 6 5 4 4 6 4 7 8 8 7 8 18 16 5 72 100 62 28 9 6 6 5 4 4 5 4 5 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 80 80 d 1H J 22 | 78 78 s 1H | 78 78 m 1H | 75 74 m 4H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCNc1ccc(OC)c(-c2ccccc2)c1 | ir: 5 2 7 15 25 33 48 47 16 14 14 9 3 11 8 5 3 5 6 3 4 10 7 5 6 2 4 5 5 5 15 7 12 7 5 5 15 14 3 14 4 32 65 14 4 2 3 3 3 3 4 7 11 44 11 2 3 2 2 2 3 3 8 11 6 5 10 14 13 16 7 6 11 13 21 14 7 5 4 1 2 1 1 1 1 1 1 1 2 2 5 7 9 2 3 3 4 8 4 10 13 8 4 6 6 24 13 7 57 15 19 6 7 6 8 3 2 5 2 9 11 15 11 5 10 6 7 17 14 5 5 5 8 18 24 9 7 5 8 6 12 11 32 31 30 66 14 6 5 14 19 42 53 20 10 11 3 1 1 9 3 1 1 3 8 4 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 2 4 3 3 3 3 5 6 11 27 13 23 100 81 25 8 9 4 5 3 1 3 2 2 2 2 2 2 1 3 4 2 4 9 8 30 31 86 28 18 8 4 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 0 1; 1HNMR: 75 75 m 2H | 75 74 m 2H | 74 73 m 1H | 69 69 dt 1H J 13 90 | 67 66 m 1H | 67 66 s 1H | 58 57 t 1H J 48 | 42 41 q 2H J 66 | 39 39 s 2H | 34 33 td 2H J 48 57 | 24 24 t 2H J 81 | 20 19 tt 2H J 56 82 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC[C@](F)(CNc2ncc3cncc(I)c3n2)C1 | ir: 1 17 6 12 12 5 5 5 14 16 34 30 18 6 6 5 4 2 5 2 19 10 2 9 1 5 3 4 8 3 1 3 2 3 2 1 14 2 1 4 1 3 2 1 2 1 2 2 6 23 6 5 4 15 20 44 24 9 11 9 8 33 14 2 2 2 2 1 2 3 3 1 3 2 2 14 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 2 2 2 4 4 4 2 2 2 2 2 1 1 3 2 0 2 4 2 1 9 84 5 3 19 4 6 7 4 4 6 6 11 5 14 11 22 7 9 4 3 6 3 7 1 6 10 29 35 16 21 7 7 3 4 28 11 50 17 100 45 6 5 6 3 29 0 1 2 1 0 1 2 4 39 14 4 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 2 1 1 2 3 3 3 2 2 1 2 2 3 3 23 4 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 4 4 3 7 3 4 7 22 53 50 4 3 3 1 2 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 90 89 m 2H | 85 85 d 1H J 18 | 63 63 td 1H J 27 53 | 40 39 ddd 1H J 53 130 184 | 37 36 m 3H | 35 34 m 2H | 21 20 dddd 1H J 60 82 141 152 | 19 17 m 4H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc2c(c1)C(C(=S)Oc1ccccc1)c1cc(F)ccc1N2 | ir: 0 1 1 2 3 3 2 6 1 2 14 12 7 3 2 2 17 3 1 13 0 1 1 1 1 1 1 1 2 2 1 14 2 2 1 1 0 1 2 3 4 14 8 13 3 1 1 1 1 2 1 1 2 1 77 100 3 1 1 1 2 1 1 0 1 2 1 5 17 2 1 1 1 0 1 1 1 2 2 1 1 0 1 1 1 3 5 1 2 2 2 1 1 1 1 5 2 1 1 1 1 1 1 6 7 4 9 3 1 1 2 3 1 1 3 1 1 1 0 1 1 1 1 4 2 1 1 2 2 2 1 1 1 1 4 4 1 1 1 1 2 9 20 18 6 7 3 1 1 1 1 3 4 20 67 4 1 1 1 1 2 1 1 0 2 3 1 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 2 5 2 1 5 5 12 45 20 15 2 5 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 30 34 10 10 5 2 2 1 1 1 0 0 1 1 0 1 2 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 74 73 m 1H | 73 72 ddd 2H J 7 22 121 | 72 71 dd 2H J 46 78 | 71 70 m 4H | 61 60 s 1H | 53 53 d 1H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OCC2CCc3cc([C@@H]4CC[C@]5(COC(=O)N5)C4)ccc3C2)cc1 | ir: 42 7 6 12 0 8 14 58 6 65 1 7 25 21 11 18 49 25 9 13 8 9 8 5 18 4 2 3 3 3 3 13 5 9 1 2 3 2 3 2 5 10 16 4 12 6 5 5 8 6 13 8 6 30 14 8 15 6 5 4 4 3 5 6 37 15 12 13 20 44 16 4 2 2 5 3 2 3 3 3 8 14 4 6 19 10 8 7 89 7 6 8 8 19 38 3 5 6 8 5 3 3 4 3 3 6 6 7 7 5 4 5 7 5 10 9 12 29 15 9 5 10 6 14 25 17 4 4 1 2 4 5 4 11 22 6 1 3 3 2 1 3 10 6 1 2 5 12 4 7 26 11 10 12 46 100 8 9 2 3 3 1 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 2 2 1 1 2 1 1 1 2 2 2 2 3 4 3 4 7 11 7 5 4 4 9 4 4 22 31 58 48 25 10 5 4 4 7 3 2 2 2 3 2 3 2 2 2 3 2 2 3 5 9 35 50 31 13 4 5 1 2 2 1 1 1 1 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; 1HNMR: 77 76 m 2H | 75 74 m 2H | 71 70 d 2H J 9 | 68 68 s 1H | 68 67 t 1H J 9 | 45 44 d 1H J 115 | 42 42 d 1H J 113 | 41 40 dd 1H J 58 120 | 39 38 dd 1H J 57 121 | 30 29 m 2H | 29 28 dddd 1H J 9 59 84 143 | 28 27 m 2H | 24 24 d 3H J 10 | 22 20 m 4H | 20 19 m 2H | 19 18 m 2H | 17 16 dddd 1H J 58 65 84 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)Oc2ccc(N)cc2C(Oc2ccnc(O)c2)C1O | ir: 32 42 30 30 28 40 11 32 16 9 12 11 15 17 16 14 16 23 32 20 21 13 2 5 5 7 3 6 6 14 8 21 13 36 40 16 4 4 4 5 3 5 4 3 6 12 7 7 4 2 3 3 5 8 35 43 2 5 5 4 4 1 12 53 52 14 30 48 31 48 28 30 13 9 16 2 3 6 6 3 6 7 8 5 9 42 94 38 42 19 9 10 3 3 10 12 4 5 4 3 2 2 3 4 3 6 2 5 6 3 3 3 3 7 7 6 2 4 5 3 3 4 7 4 3 5 3 2 2 6 6 4 2 2 2 2 2 8 19 3 2 2 2 8 10 6 4 12 13 4 8 19 12 14 30 100 65 10 13 14 86 30 10 4 19 5 2 0 2 3 1 0 1 3 1 1 2 2 1 0 2 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 3 4 2 1 2 2 2 2 3 10 2 4 3 8 12 7 38 61 63 16 5 3 4 4 8 67 59 30 12 4 2 1 2 3 4 6 19 7 3 2 2 1 2 1 1 1 5 74 85 16 2 2 3 2 1 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 1 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; 1HNMR: 79 78 d 1H J 50 | 69 68 m 1H | 68 68 d 1H J 81 | 67 67 m 2H | 62 61 d 1H J 21 | 54 53 d 1H J 60 | 50 50 s 2H | 45 45 d 1H J 64 | 41 40 ddq 1H J 16 45 77 | 14 14 d 3H J 14 | 14 14 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCC(=O)C(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1 | ir: 4 4 2 3 9 6 1 4 8 3 6 14 5 28 14 4 5 4 7 4 6 2 3 2 4 4 6 12 12 15 56 25 27 9 3 4 5 2 9 12 3 37 5 2 1 3 12 1 4 14 5 12 16 19 16 10 2 4 3 5 5 8 5 4 3 2 12 9 8 6 3 2 6 3 2 3 2 1 3 2 2 1 1 1 2 1 2 2 2 2 2 2 3 4 5 10 5 3 3 5 5 28 8 11 7 12 7 4 4 2 5 13 7 8 5 15 9 5 17 9 7 17 18 20 21 8 3 3 6 5 2 4 9 10 2 9 16 11 4 3 5 13 9 24 8 4 3 4 2 3 13 16 11 22 17 9 100 10 2 1 1 1 2 2 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 3 3 2 4 5 5 5 5 3 4 4 8 10 12 12 17 39 20 19 0 2 5 2 3 2 2 2 1 1 2 2 2 2 2 2 2 3 4 7 17 18 63 24 24 7 5 10 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; 1HNMR: 100 99 s 1H | 85 85 d 1H J 22 | 78 77 dd 1H J 22 90 | 70 70 d 1H J 90 | 46 46 s 2H | 33 32 dd 1H J 76 160 | 31 30 m 2H | 26 25 ddd 1H J 59 86 145 | 25 24 ddd 1H J 60 86 146 | 20 18 m 2H | 18 17 ddt 1H J 59 86 130 | 17 16 dt 1H J 71 132 | 15 14 ddt 1H J 60 86 130 | 10 9 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(Br)n1-2 | ir: 3 4 6 6 2 2 3 2 2 2 9 5 5 7 4 3 1 3 6 12 2 2 3 13 4 4 3 1 2 8 43 18 3 5 4 3 2 3 4 4 5 19 4 3 1 3 2 1 5 3 2 1 2 7 8 15 5 4 1 1 2 2 3 1 6 3 3 2 10 62 6 19 2 4 1 1 2 2 4 4 2 2 1 1 2 7 1 2 2 2 1 5 3 2 1 1 2 2 1 2 3 19 2 2 2 1 1 1 2 2 1 7 2 2 2 5 2 14 9 3 9 15 5 19 5 11 5 4 3 1 0 3 5 1 34 3 3 4 3 3 7 80 9 11 6 23 13 0 42 5 26 3 4 4 6 2 2 2 2 2 2 1 12 3 1 0 1 2 1 0 1 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 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 4 7 11 16 22 100 14 16 10 8 3 4 2 1 2 3 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 76 76 d 1H J 25 | 76 76 d 1H J 81 | 75 74 m 6H | 54 54 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1ccc(/C=C/C(=O)O)c(Oc2ncc(Br)s2)c1 | ir: 24 12 7 4 5 2 6 6 4 4 2 1 2 2 4 9 7 5 9 6 2 3 5 3 1 2 3 2 20 22 21 5 6 1 1 1 2 2 2 3 2 2 3 6 3 3 4 7 16 5 10 2 5 37 22 29 4 2 2 3 4 7 3 5 6 4 13 21 17 7 4 3 13 8 4 2 3 1 1 2 3 55 2 3 11 43 1 2 2 3 2 1 6 4 8 8 8 2 3 4 9 39 7 2 1 9 18 7 4 3 7 8 15 20 14 4 9 1 8 3 2 3 1 9 9 4 2 7 9 5 1 3 11 13 2 1 2 1 1 17 4 2 1 1 1 1 1 1 1 2 44 24 26 10 10 26 22 4 1 2 1 0 1 3 6 2 2 2 1 0 1 1 1 0 1 1 1 0 2 15 4 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 2 1 2 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 3 2 3 4 12 5 5 5 7 2 4 8 15 10 24 42 56 100 73 14 8 2 2 3 3 60 75 4 0 1 1 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 95 95 s 1H | 78 77 d 1H J 168 | 76 75 m 2H | 69 68 d 1H J 23 | 68 67 dd 1H J 23 85 | 65 64 d 1H J 167 | 42 41 t 2H J 49 | 37 36 t 2H J 50 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(CF)cn2)nn1 | ir: 25 20 22 27 25 21 18 18 16 19 21 25 25 24 30 22 31 62 26 22 25 19 20 18 23 19 29 18 23 18 20 17 17 19 19 18 35 19 19 17 19 20 20 25 27 25 30 28 23 28 25 35 27 0 100 30 29 29 23 15 21 22 19 37 19 24 22 15 21 27 32 20 21 47 47 22 21 19 17 16 17 18 16 16 18 18 17 20 21 23 20 19 22 22 17 21 24 21 16 46 21 19 20 26 22 19 19 19 26 26 17 18 23 19 22 28 24 29 26 24 21 38 46 30 35 24 45 27 29 55 27 35 26 22 20 28 43 36 37 21 20 19 20 23 19 23 26 18 23 73 40 24 27 20 38 20 19 33 22 45 18 18 52 19 17 16 17 19 17 15 17 18 17 15 17 18 17 15 17 18 16 16 17 18 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 15 16 18 16 15 17 18 16 15 17 18 17 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 18 18 16 18 21 19 17 20 18 18 17 18 23 21 21 44 23 31 71 73 74 42 21 21 21 18 17 18 18 17 16 17 17 17 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17 17 16 16 17; 1HNMR: 86 86 d 1H J 82 | 85 85 ddt 1H J 8 17 24 | 78 77 m 2H | 77 76 m 2H | 56 55 d 1H J 9 | 55 54 t 1H J 8 | 39 39 s 2H | 37 37 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cnc(Cl)c(Br)c1 | ir: 1 4 5 3 1 4 11 8 3 21 9 8 8 23 41 17 3 4 4 2 2 6 10 23 6 5 4 1 2 3 15 1 21 7 7 2 2 5 4 11 29 32 12 7 4 4 3 2 7 8 3 3 4 19 7 10 91 31 4 6 2 1 5 11 72 7 3 2 4 9 5 1 2 3 2 2 3 8 2 4 6 9 39 100 14 8 2 2 17 7 2 1 4 3 2 3 10 77 33 13 8 3 1 3 20 4 2 2 3 2 0 2 3 2 1 2 3 2 0 4 37 6 8 30 14 18 8 6 5 2 0 2 3 1 0 3 3 1 1 3 13 13 8 17 3 3 15 5 10 23 12 37 13 9 9 31 9 3 3 3 6 8 59 6 3 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 4 2 1 3 7 27 87 9 5 3 5 3 2 2 2 2 3 2 2 4 3 2 2 3 3 2 5 10 11 16 35 7 7 2 2 3 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 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 2 2; 1HNMR: 88 88 d 1H J 16 | 85 85 d 1H J 18 | 81 81 m 2H | 77 77 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1nnn(-c2ncccn2)c1CCO | ir: 12 8 9 5 7 4 5 4 3 5 6 4 2 6 6 6 3 8 2 5 12 5 6 3 4 4 15 27 8 8 2 3 3 2 3 15 11 4 11 15 21 21 33 10 6 8 5 4 5 22 3 2 3 4 2 2 4 4 6 64 55 31 2 6 6 4 2 18 2 2 3 1 8 3 8 7 14 4 6 5 2 3 4 3 5 4 6 6 6 11 39 22 8 15 7 13 5 8 14 64 25 6 6 4 4 3 1 4 7 6 2 3 3 6 1 11 49 8 9 4 7 24 7 6 2 4 5 6 5 9 5 4 24 4 3 2 2 4 5 47 16 41 47 41 12 18 14 18 8 3 16 18 10 20 76 41 4 1 5 3 2 0 2 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 1 1 1 1 1 2 2 1 1 2 2 2 4 2 3 2 2 3 5 5 10 4 10 86 69 6 2 1 3 10 7 3 1 2 2 1 2 1 2 1 3 2 5 3 5 5 24 26 100 9 5 2 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 88 88 d 2H J 34 | 77 77 m 2H | 75 75 t 1H J 33 | 74 74 d 1H J 82 | 73 73 dd 1H J 77 107 | 49 48 dq 1H J 60 81 | 40 40 td 2H J 55 63 | 38 38 t 1H J 54 | 30 28 td 2H J 47 62 | 19 18 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1cc(OCC2CC2(Cl)Cl)ccc1Cl | ir: 3 12 8 3 3 2 0 1 2 2 1 1 8 3 3 2 4 10 4 8 6 4 4 2 2 1 1 1 2 6 9 9 6 3 4 4 4 2 2 2 2 4 11 16 5 2 8 4 3 2 2 8 13 11 16 28 4 6 1 4 3 5 3 2 24 17 16 10 13 8 16 5 2 3 15 47 44 27 10 27 11 11 15 6 4 5 4 4 13 53 14 29 12 4 3 3 13 20 20 29 5 2 0 1 2 2 3 2 2 1 1 1 1 1 1 1 1 2 2 6 4 3 1 3 3 2 3 1 1 1 1 1 1 1 1 1 1 1 1 5 13 33 19 4 2 1 7 12 9 9 3 5 7 7 6 3 3 8 3 3 2 28 7 2 1 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 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 1 1 0 0 0 0 0 0 0 1 1 0 1 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 4 8 5 8 28 47 41 11 15 16 15 9 8 72 100 1 1 3 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 d 1H J 91 | 66 66 dd 1H J 23 91 | 64 64 m 2H | 42 42 dd 1H J 24 125 | 40 40 dd 1H J 24 125 | 23 23 tt 1H J 23 33 | 21 20 dd 1H J 35 62 | 18 18 dd 1H J 34 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1c(-c2ccc(Cl)cc2)sc2ccccc12 | ir: 9 21 12 26 9 3 1 4 12 6 0 4 6 3 1 4 5 3 2 4 5 2 2 5 5 2 2 5 5 2 3 8 9 4 3 8 9 4 4 5 6 5 54 28 22 10 4 26 50 47 4 9 4 0 3 6 4 0 11 11 8 3 4 24 6 2 6 7 14 7 5 10 5 4 8 10 3 2 5 5 3 5 6 6 22 10 16 9 2 3 5 5 2 4 6 5 4 7 9 5 6 31 6 8 4 20 35 18 8 7 9 4 1 4 8 5 0 3 6 3 1 4 6 5 4 5 7 3 3 5 8 4 2 9 7 6 9 12 6 2 2 5 7 4 8 17 11 3 10 26 7 3 12 34 5 4 3 6 4 1 3 6 4 1 3 7 36 23 5 7 5 2 3 6 3 1 4 6 5 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 6 3 1 3 5 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 4 5 4 3 4 7 8 38 100 85 47 5 6 12 4 1 5 7 3 2 5 6 3 1 4 5 2 2 4 5 2 2 4 5 2 3 5 5 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 1; 1HNMR: 81 81 dd 1H J 16 71 | 79 79 m 1H | 77 76 m 2H | 75 74 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)CNc1c(N)cnc2cccnc12 | ir: 2 2 2 4 1 2 5 2 5 18 8 12 8 6 1 4 5 12 5 3 5 3 7 11 19 2 5 3 2 3 3 5 4 2 16 12 10 7 5 3 5 3 6 4 2 2 2 1 1 1 1 1 2 7 1 1 1 1 1 2 3 3 5 5 9 2 2 1 1 1 1 1 1 1 2 4 8 4 12 26 10 5 2 2 8 6 1 1 1 2 2 11 5 1 1 2 11 2 1 1 2 2 2 3 2 5 2 5 5 1 1 0 1 1 3 7 21 4 3 1 4 10 4 14 2 1 1 2 1 2 3 4 4 6 1 1 1 1 3 14 4 2 3 2 2 1 1 0 3 15 18 1 2 7 21 10 10 2 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 2 1 2 2 1 3 3 3 3 3 2 5 10 9 4 2 4 3 9 56 8 3 2 2 2 2 1 1 2 5 22 15 1 2 3 4 8 40 10 8 4 7 100 9 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 dd 1H J 22 46 | 84 83 s 1H | 83 82 dd 1H J 20 73 | 78 77 dd 1H J 46 73 | 69 68 t 1H J 63 | 47 47 s 2H | 36 35 d 2H J 62 | 32 32 s 1H | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCCc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc21 | ir: 3 5 8 3 4 7 1 2 1 3 2 4 7 8 16 12 3 9 4 7 16 16 2 3 2 2 1 8 9 25 11 20 7 19 21 12 2 12 8 42 24 18 3 3 1 7 17 58 7 2 1 2 6 24 11 8 5 4 4 4 5 4 5 10 4 1 9 3 11 14 8 5 2 1 1 2 5 1 2 2 7 12 7 8 5 2 5 2 3 5 4 3 6 3 5 4 5 16 6 12 3 5 10 6 1 2 2 1 2 1 3 3 6 3 2 1 2 6 16 13 8 8 4 8 8 4 6 19 5 6 6 4 11 6 1 5 1 2 8 16 7 5 6 1 1 1 2 3 16 29 9 7 5 23 16 8 30 100 6 7 1 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 2 3 3 3 1 1 1 2 1 5 14 14 37 11 54 11 26 7 3 1 1 1 1 0 1 1 1 0 1 1 2 3 3 2 4 4 21 41 28 40 12 4 2 2 0 1 1 2 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 58 | 75 74 m 2H | 74 73 t 1H J 68 | 72 72 d 1H J 27 | 72 71 dt 1H J 9 88 | 71 71 t 1H J 41 | 69 68 m 2H | 41 40 t 2H J 66 | 37 37 q 2H J 43 | 34 34 m 4H | 31 30 tdd 2H J 9 16 40 | 28 27 m 6H | 19 19 p 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(N2C(=S)SCC2(C)O)n1 | ir: 15 20 26 21 19 14 13 18 18 21 11 14 19 12 16 5 9 5 3 12 12 14 33 15 7 2 2 5 11 3 1 5 9 22 11 6 5 2 5 6 18 2 11 18 17 8 34 36 33 44 23 7 4 1 3 5 3 0 5 9 3 3 7 14 25 26 20 7 6 3 6 8 5 2 11 10 51 64 33 24 20 47 23 21 3 22 34 7 3 1 5 14 4 10 6 6 2 5 7 5 3 16 11 23 11 8 7 4 1 15 15 5 1 3 7 4 9 7 10 8 8 23 45 11 12 12 9 13 11 31 24 21 9 6 6 2 2 13 74 77 20 14 6 3 19 9 5 2 1 4 5 3 2 5 7 60 100 47 8 2 3 5 3 0 4 4 3 0 2 4 2 0 2 4 2 0 3 4 2 0 3 4 2 1 3 4 2 0 3 4 1 1 3 3 1 1 3 3 1 1 3 4 1 1 4 3 1 1 4 3 1 1 4 3 0 2 4 3 0 2 4 2 0 2 5 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 1 1 3 3 2 1 3 3 1 1 3 3 1 1 4 3 1 3 4 4 2 5 7 3 2 4 11 8 2 8 7 5 3 6 26 41 8 33 49 49 24 7 10 4 3 54 64 11 4 4 5 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 3 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 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 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1; 1HNMR: 73 73 dd 1H J 62 77 | 71 70 dd 1H J 12 61 | 67 67 ddd 1H J 8 15 69 | 52 52 s 1H | 35 35 d 1H J 128 | 33 32 d 1H J 130 | 25 24 d 3H J 7 | 18 18 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)COCC1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 | ir: 9 3 8 12 23 7 11 6 6 4 6 7 18 5 9 16 21 13 5 8 5 4 4 17 3 7 12 24 19 26 6 4 4 3 4 3 10 21 26 11 9 11 4 2 2 6 4 2 3 6 5 3 8 9 10 14 9 18 25 98 47 13 8 19 10 28 9 6 6 8 10 7 32 15 8 2 9 5 2 1 3 3 3 4 4 13 30 29 10 4 2 16 21 12 3 8 86 84 100 13 17 9 6 13 23 20 8 21 18 12 8 19 15 16 10 5 5 3 9 7 17 12 5 14 17 21 6 17 10 5 11 8 9 10 9 6 4 3 1 7 3 4 3 16 94 7 32 100 12 8 23 39 6 7 3 3 3 3 3 3 5 43 5 5 2 0 2 4 2 0 2 4 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 2 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 1 1 2 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 3 2 2 3 4 1 4 4 9 11 8 9 6 3 4 5 7 7 19 16 8 7 17 59 24 10 4 4 4 2 3 6 2 1 3 4 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 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 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 79 78 d 1H J 88 | 73 73 d 1H J 90 | 41 40 s 2H | 37 37 ddd 2H J 51 78 112 | 35 34 dq 4H J 51 78 | 30 29 s 5H | 20 19 dddd 2H J 50 63 77 127 | 18 17 tt 1H J 52 62 | 17 16 dddd 2H J 51 62 78 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nccc(Nc2cccc3c2cnn3Cc2ccccc2)n1 | ir: 2 3 6 3 1 16 2 3 4 2 1 2 11 6 3 4 2 3 3 3 2 4 5 21 9 8 5 4 6 3 2 8 2 5 10 5 3 3 3 2 14 6 3 3 2 3 2 5 22 11 34 80 21 3 3 0 1 2 1 1 1 2 2 2 1 2 1 1 7 1 4 9 4 5 3 1 2 2 1 1 1 2 1 1 1 1 1 0 5 1 2 1 1 1 1 1 2 6 10 7 2 3 1 72 5 2 1 1 2 2 3 5 6 4 5 2 2 2 3 2 2 3 1 1 2 2 2 1 11 4 3 7 7 3 1 7 2 2 2 22 3 4 6 2 3 7 23 22 12 79 14 4 4 1 3 2 4 93 1 56 1 100 4 4 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 3 2 15 8 4 67 8 11 3 2 2 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 3 8 2 3 34 88 7 4 5 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 s 1H | 83 82 m 2H | 79 78 m 1H | 74 72 m 5H | 72 71 ddt 2H J 8 25 57 | 67 67 d 1H J 38 | 55 54 t 2H J 9 | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1cc(F)c(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1 | ir: 3 2 2 3 7 3 2 3 2 4 7 10 2 4 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 1 2 1 2 1 1 1 1 1 1 0 1 1 1 2 2 1 1 2 1 1 2 1 2 4 1 2 8 9 8 5 3 4 5 2 1 1 1 1 1 1 2 2 6 7 18 11 1 4 7 1 3 2 2 0 2 2 6 2 5 2 3 1 1 1 1 1 2 1 2 3 5 7 3 1 3 4 6 3 5 6 7 7 3 4 3 2 2 1 2 1 5 2 2 2 1 1 2 9 2 0 1 1 1 1 1 1 0 2 2 1 0 0 100 1 3 2 13 1 1 1 1 3 7 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 1 2 4 1 1 1 1 1 2 3 6 17 3 7 38 9 0 1 1 2 3 12 23 3 1 1 1 1 1 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 66 65 m 2H | 42 41 t 2H J 49 | 39 38 ddd 2H J 37 64 124 | 37 36 m 4H | 34 34 s 3H | 33 32 s 1H | 26 25 ddd 2H J 37 65 132 | 23 22 ddd 2H J 37 64 130 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@](C)(CCn1nnc(C)c1-c1ccccc1)S(C)(=O)=O | ir: 9 9 8 18 10 5 1 7 7 5 2 5 8 3 1 8 7 3 3 18 7 2 1 5 5 2 1 5 5 7 4 9 10 7 3 7 5 1 3 6 18 41 9 7 4 2 3 6 4 0 3 6 3 0 6 9 5 1 7 9 4 1 5 6 3 3 6 8 14 19 15 7 6 3 5 7 5 3 5 5 11 6 5 6 15 14 12 35 4 2 5 5 16 3 5 5 2 3 5 4 1 3 6 4 4 8 17 14 5 3 8 5 6 8 9 8 13 9 14 8 9 9 8 8 1 5 5 3 11 7 10 6 3 5 10 32 4 6 7 2 3 10 7 4 8 100 8 7 16 9 5 8 8 5 4 1 2 5 4 1 2 7 4 0 3 6 3 0 3 6 3 0 3 6 3 0 3 5 3 1 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 1 3 5 3 0 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 5 9 7 4 2 7 8 5 2 3 6 5 2 9 22 22 15 14 69 12 13 6 7 3 2 3 5 3 2 3 5 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 3 4 3 1 3 4 3 1 3 5 3 1; 1HNMR: 76 75 m 2H | 75 73 m 3H | 45 44 dt 1H J 64 154 | 44 43 dt 1H J 65 152 | 43 42 m 2H | 31 31 s 3H | 28 27 dt 1H J 64 154 | 25 24 dt 1H J 64 152 | 23 23 s 3H | 15 14 s 3H | 12 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2CCN(C(=O)ON3C(=O)c4ccccc4C3=O)CC2)cc1 | ir: 0 6 9 7 13 16 7 14 14 14 10 14 6 9 5 5 3 6 4 3 4 1 2 1 1 2 2 3 3 3 3 4 4 4 6 5 70 58 27 14 8 16 12 7 3 4 4 1 1 3 5 8 10 34 17 27 8 7 18 13 10 13 11 10 6 4 3 2 3 5 3 1 2 3 3 2 2 2 1 1 2 2 1 1 4 3 3 2 3 5 8 5 7 9 13 10 10 6 3 6 6 3 5 3 2 2 3 2 2 3 4 5 8 7 9 20 12 7 26 32 10 5 4 4 3 2 2 4 5 10 44 7 23 15 1 3 7 21 7 5 2 1 1 2 2 1 3 5 7 46 94 30 46 12 24 100 12 3 11 3 6 3 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 3 4 2 3 3 3 4 9 12 5 30 86 44 15 7 3 3 3 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 s 4H | 69 69 m 2H | 69 68 m 2H | 38 38 s 2H | 36 35 m 4H | 34 33 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCN1CCN(c2cc(F)c(O)cc2F)CC1 | ir: 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 2 0 0 1 0 0 1 1 1 1 1 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 1 1 1 1 0 0 1 1 0 1 1 2 9 10 1 0 0 0 0 0 0 4 3 5 10 2 2 1 1 1 2 8 3 2 2 2 1 1 3 1 1 2 3 4 1 2 4 3 21 1 2 2 0 1 1 2 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 1 0 0 0 0 1 1 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 0 1 1 2 1 1 5 4 1 0 0 0 0 5 100 13 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 67 66 dd 1H J 43 122 | 64 64 dd 1H J 42 121 | 55 54 d 1H J 35 | 33 32 m 4H | 28 27 m 4H | 25 24 t 2H J 61 | 16 15 p 2H J 65 | 13 12 m 15H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)c1 | ir: 4 7 4 28 32 49 14 6 6 33 17 59 16 4 7 4 3 10 4 3 4 3 2 2 2 2 3 3 4 1 4 7 8 6 4 13 78 17 28 11 5 7 9 1 2 3 6 47 10 8 2 2 2 3 2 1 2 3 2 2 3 6 3 4 4 10 10 19 17 10 6 6 3 4 4 3 9 9 9 6 6 4 3 4 4 26 7 15 2 3 3 7 2 4 10 6 3 3 2 3 2 4 6 7 5 14 18 4 6 8 16 7 5 5 6 15 12 17 19 38 27 9 6 10 14 14 5 34 6 16 22 25 7 2 6 63 16 4 5 7 11 52 20 3 3 1 1 2 2 2 6 52 12 5 100 32 31 18 7 5 6 20 65 11 8 3 2 3 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 6 3 9 5 9 6 6 4 4 7 21 10 9 61 15 14 68 19 8 5 2 3 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 73 ddd 1H J 12 21 75 | 72 72 m 1H | 69 69 t 1H J 22 | 67 67 ddd 1H J 12 21 80 | 42 42 dd 1H J 37 108 | 40 39 m 2H | 38 38 s 3H | 38 38 m 1H | 37 36 m 2H | 36 35 m 2H | 35 34 dd 1H J 40 109 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1ccc2cc(C(=O)OCC)[nH]c2c1 | ir: 2 3 2 5 1 1 2 1 1 3 2 1 1 3 4 17 36 54 15 10 3 4 3 4 8 5 13 5 6 4 3 4 8 2 7 21 4 4 2 2 1 0 0 1 1 1 1 1 2 0 1 3 9 34 29 3 1 4 3 2 6 1 7 7 6 4 8 26 31 18 8 10 8 11 12 4 3 1 1 1 3 2 2 2 1 2 7 4 3 2 2 3 1 2 1 1 0 1 3 3 17 63 8 2 3 1 9 20 6 3 1 9 18 33 9 20 75 13 6 2 1 5 14 42 16 15 1 3 5 4 1 1 1 1 5 3 5 22 15 100 22 4 1 5 2 4 4 19 1 3 34 9 1 22 4 2 2 2 4 14 9 1 1 7 9 2 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 2 2 1 1 1 2 3 1 3 3 9 7 7 5 14 18 12 13 57 47 6 12 42 7 5 3 2 2 4 1 1 1 1 1 2 1 1 1 1 3 2 2 3 4 43 68 10 5 14 3 1 2 1 1 2 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; 1HNMR: 96 96 s 1H | 79 78 dd 1H J 22 82 | 73 73 d 1H J 22 | 71 70 d 1H J 21 | 69 68 dd 1H J 23 82 | 61 60 ddt 1H J 56 114 170 | 54 53 m 1H | 53 52 ddt 1H J 13 24 169 | 45 45 dt 2H J 14 55 | 44 43 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCNN=Cc1ccccc1 | ir: 3 7 5 12 7 7 10 15 4 26 38 20 26 20 24 12 12 13 11 15 9 3 6 11 4 3 4 3 5 11 7 4 4 4 7 3 1 3 3 4 26 9 12 6 3 2 2 3 2 2 1 2 2 1 1 1 1 1 2 2 2 1 2 3 3 1 3 3 5 7 4 1 2 1 1 2 3 4 5 5 2 3 5 4 7 7 5 13 20 21 19 17 19 13 5 5 2 2 3 2 4 3 6 2 1 2 4 4 7 14 5 7 7 6 4 5 2 2 1 3 2 5 2 3 3 2 1 2 2 2 3 3 2 2 5 10 6 4 3 32 100 23 9 3 11 7 3 1 1 1 4 6 2 3 4 6 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 6 5 10 15 23 16 9 9 2 3 3 10 5 5 1 2 2 1 1 2 2 3 3 3 6 3 8 9 19 42 25 14 8 5 3 3 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 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 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 78 s 1H | 77 76 m 2H | 75 74 m 2H | 74 74 m 1H | 66 65 t 1H J 61 | 39 38 dd 1H J 43 56 | 38 38 q 2H J 44 | 32 31 dt 2H J 42 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNS(=O)(=O)c1ccc(NC(C)=O)cc1F | ir: 2 1 1 2 1 1 1 1 1 3 4 2 1 2 1 3 2 4 5 5 2 1 1 1 1 1 1 1 1 3 5 1 7 9 6 6 8 2 3 4 8 4 4 2 4 3 5 4 6 10 8 26 17 27 26 2 9 3 2 3 2 1 7 16 9 18 8 6 6 5 6 6 3 2 4 2 4 6 4 4 4 8 11 7 5 7 8 4 2 3 3 5 3 5 10 33 4 2 2 2 1 4 5 5 7 24 57 15 24 38 19 6 4 4 2 7 2 4 2 1 3 3 1 2 2 1 1 3 2 3 2 1 1 1 1 1 1 3 10 3 4 11 3 7 39 7 6 23 2 4 7 38 12 17 6 5 15 2 2 1 1 5 50 5 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 1 0 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 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 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 3 2 3 7 27 13 26 23 5 2 2 1 1 2 1 1 1 1 1 2 4 3 8 7 11 78 90 46 100 14 12 15 5 2 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 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 98 98 s 1H | 80 79 m 1H | 75 75 m 2H | 62 61 q 1H J 66 | 27 27 d 3H J 68 | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC(CC)CC(O)CC(CC)CCCC | ir: 3 4 2 4 3 3 3 3 4 5 3 4 2 4 3 8 9 6 9 4 3 2 2 2 2 1 1 2 3 1 1 2 2 1 2 2 2 2 4 9 8 7 6 11 10 8 2 4 2 1 1 2 1 1 1 3 2 0 3 3 3 4 7 8 3 3 4 6 7 9 12 8 16 8 12 15 8 11 19 9 12 7 11 23 11 41 70 32 80 100 43 36 14 11 5 6 3 6 8 9 13 8 6 10 7 11 23 19 14 16 13 9 9 7 12 9 10 9 16 14 18 11 6 4 7 7 5 2 2 4 3 3 1 3 3 2 2 3 3 3 4 5 2 2 1 2 2 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 2 6 7 5 6 9 12 13 9 11 10 11 16 10 19 12 46 20 9 7 6 2 5 5 14 15 75 68 43 8 6 6 4 3 5 3 2 1 3 2 2 2 3 2 1 3 2 2 4 3 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 38 37 pd 1H J 61 78 | 31 31 d 1H J 60 | 16 15 m 4H | 15 11 m 19H | 9 8 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(CN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C | ir: 4 11 7 9 0 3 4 2 3 6 6 3 1 5 6 3 0 3 3 1 5 4 5 1 0 9 19 25 26 31 24 11 20 15 9 17 16 9 71 100 71 13 5 1 2 2 6 4 16 3 3 1 2 3 2 1 2 5 2 2 2 2 5 1 4 4 1 1 2 7 5 2 2 2 1 2 2 2 1 1 4 3 3 2 2 1 0 0 2 2 0 1 2 1 1 1 3 2 4 5 3 2 2 3 6 3 7 5 6 8 3 6 4 2 1 3 3 7 2 16 56 23 27 22 21 9 5 6 6 6 3 7 26 13 9 10 15 11 10 2 4 3 4 9 41 67 23 19 13 46 24 4 3 9 40 10 9 3 4 4 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 3 2 1 2 2 1 1 2 2 2 4 4 4 11 17 7 23 31 22 9 3 1 3 2 1 1 1 2 2 2 1 1 1 0 1 1 1 2 3 5 12 19 37 19 7 3 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 dd 2H J 31 50 | 77 77 dd 2H J 31 51 | 54 53 d 1H J 80 | 42 41 m 1H | 39 38 m 2H | 18 17 dq 1H J 59 118 | 14 14 s 8H | 9 9 dd 3H J 14 59 | 9 8 dd 3H J 14 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C2CC[C@]1(C)C(O)(c1cccc3ccccc13)C2 | ir: 2 7 21 3 6 4 1 14 5 5 5 5 2 4 5 1 2 2 5 9 16 5 2 1 2 1 2 1 7 2 4 1 1 1 1 3 1 1 1 0 5 2 5 8 6 36 100 22 7 2 2 17 15 8 3 3 2 2 1 3 14 1 3 4 3 0 2 2 7 5 5 8 7 4 10 22 29 7 23 57 8 6 2 4 25 27 27 5 12 63 7 6 2 8 11 6 2 1 3 5 2 1 2 2 1 7 26 9 10 24 2 8 15 6 8 5 2 10 5 6 6 4 5 3 2 11 5 3 1 4 3 2 4 7 12 2 6 25 9 16 6 3 3 2 1 4 2 6 36 11 3 8 4 11 19 3 1 3 31 6 1 3 11 4 4 1 1 1 0 2 1 1 2 1 0 1 0 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 2 0 0 1 1 2 6 3 4 2 1 1 4 4 6 4 2 3 4 9 35 25 13 12 62 52 20 26 38 34 4 9 78 8 3 2 2 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 1 1 0 1 1 0 1 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; 1HNMR: 81 80 m 1H | 80 79 ddt 2H J 14 29 72 | 76 75 m 2H | 75 74 dd 1H J 69 76 | 74 73 dd 1H J 12 70 | 46 46 s 1H | 22 22 dd 1H J 56 137 | 20 19 m 2H | 18 16 m 3H | 16 15 m 1H | 11 10 s 2H | 10 10 d 3H J 14 | 10 9 d 3H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@](CCn1cc(C2CCCC2)cn1)(C(=O)NOC1CCCCO1)S(C)(=O)=O | ir: 6 3 3 3 1 3 4 4 1 2 4 2 1 2 4 3 5 3 2 2 2 1 4 2 2 4 1 2 2 1 8 6 16 9 2 3 2 7 3 2 1 2 2 2 3 1 2 1 3 1 1 0 1 1 1 5 3 4 1 5 4 4 1 2 2 3 2 1 10 61 7 5 7 1 1 3 2 1 1 1 3 1 1 1 10 2 29 11 16 3 4 5 2 3 15 2 3 2 1 1 1 1 2 3 3 2 12 5 5 5 2 2 5 3 2 1 2 3 6 3 4 5 6 6 4 4 2 1 2 5 11 9 7 2 1 0 0 2 2 1 1 1 1 1 2 6 5 6 21 100 18 4 2 1 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 4 1 1 0 1 3 3 2 1 2 3 1 5 15 18 5 4 4 3 5 3 3 2 2 1 0 1 0 1 1 1 0 1 2 1 4 4 2 1 2 15 54 16 8 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; 1HNMR: 89 89 s 1H | 75 74 t 1H J 6 | 71 70 m 1H | 49 49 t 1H J 32 | 42 42 dtd 1H J 8 61 124 | 41 40 dtd 1H J 8 61 124 | 38 38 ddd 1H J 37 59 111 | 37 36 ddd 1H J 37 60 111 | 31 31 s 3H | 31 30 m 1H | 26 25 dt 1H J 62 163 | 23 22 dt 1H J 62 163 | 20 18 m 3H | 18 15 m 9H | 15 14 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Nc2ccc(OC)cc2)c(F)c(-c2ccc(Cl)cc2)n1 | ir: 2 2 2 7 11 20 7 5 5 8 13 17 6 4 13 37 28 17 7 3 3 2 5 1 2 2 2 7 5 5 2 0 2 4 2 1 3 2 2 5 5 21 2 9 2 2 2 1 2 4 3 3 2 4 8 100 75 15 3 2 4 5 2 3 5 16 2 1 7 24 11 3 2 2 1 2 2 1 2 1 2 2 1 2 13 3 1 6 5 6 2 2 2 2 2 2 3 8 4 2 2 5 1 1 3 13 1 3 2 2 1 2 1 20 22 3 8 19 3 7 10 13 3 2 12 8 2 2 2 1 1 1 1 1 1 5 3 2 1 3 1 2 2 4 5 4 8 30 9 39 6 6 6 10 6 19 8 1 1 3 2 1 11 2 10 2 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 0 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 3 3 6 5 12 44 12 6 4 2 3 4 2 1 2 3 1 0 2 2 1 1 1 2 1 1 3 4 3 54 17 19 15 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 83 d 1H J 18 | 78 77 dq 2H J 17 91 | 75 75 d 1H J 44 | 75 74 m 2H | 71 70 m 2H | 70 69 m 2H | 40 40 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@]12CC=C3c4ccc(OC5CCCCO5)cc4CC[C@H]3[C@@H]1CCC2=O | ir: 1 1 2 2 7 13 5 2 2 2 8 11 3 2 1 3 4 4 38 12 5 10 6 3 5 6 2 7 3 5 9 4 1 0 1 4 2 2 7 2 1 2 2 3 6 1 3 7 9 10 5 92 36 54 19 27 4 11 8 4 5 6 16 9 7 12 23 14 11 23 6 12 4 1 17 43 36 16 7 20 50 7 1 1 3 2 6 13 10 11 6 4 5 8 13 5 1 4 31 8 4 7 8 4 3 7 10 22 12 19 8 100 30 14 7 12 22 17 21 12 32 36 19 24 5 9 18 14 4 3 5 3 9 4 2 2 2 3 2 1 5 7 22 13 16 10 4 2 1 3 4 3 10 19 16 10 3 5 18 3 2 2 2 3 5 3 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 1 2 3 3 2 4 3 9 15 17 21 18 13 20 6 2 6 76 20 22 56 93 82 56 7 8 5 2 2 2 1 2 1 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 74 d 1H J 87 | 68 68 dd 1H J 21 87 | 67 67 dt 1H J 9 20 | 61 60 t 1H J 53 | 54 54 t 1H J 36 | 39 39 ddd 1H J 37 59 111 | 37 36 ddd 1H J 37 60 111 | 29 28 dddd 1H J 9 53 81 143 | 28 27 dddd 1H J 9 53 81 145 | 25 24 m 2H | 24 23 m 2H | 21 20 m 4H | 20 19 m 1H | 19 17 m 3H | 18 17 m 1H | 17 16 m 3H | 16 15 m 1H | 11 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(cn1)cc(-c1cc(NC(=S)NC(=O)c3ccccc3)ccc1C)c(=O)n2C | ir: 7 4 0 5 11 5 1 6 10 4 2 6 7 4 5 7 8 4 1 6 12 5 8 6 7 3 1 5 7 9 3 9 10 6 4 12 13 5 8 16 22 59 23 13 11 17 27 18 15 21 27 39 18 10 13 9 6 2 4 7 5 1 4 6 4 6 9 14 6 9 6 9 8 3 7 17 5 2 5 7 1 2 5 6 2 2 6 6 2 3 5 4 1 2 5 6 4 20 8 4 2 4 24 10 5 5 6 5 10 6 6 4 0 3 6 3 2 4 7 5 12 7 8 4 1 4 6 4 3 6 7 2 2 5 7 6 7 6 9 3 5 14 16 9 7 14 18 9 9 17 22 100 17 39 43 8 6 5 4 1 3 7 13 5 6 40 12 1 3 6 3 1 3 6 3 0 3 5 2 0 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 1 1 4 4 1 1 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 1 4 4 1 1 4 4 1 2 4 4 1 2 4 3 1 3 5 4 1 3 5 4 2 3 5 4 1 4 7 6 1 24 37 43 15 7 9 6 2 4 5 3 2 4 5 3 2 4 5 4 3 4 5 4 6 11 35 28 12 12 5 3 3 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1; 1HNMR: 86 86 s 1H | 85 85 s 1H | 78 77 m 4H | 76 76 dd 1H J 22 81 | 76 75 m 4H | 73 72 dq 1H J 11 80 | 72 71 s 1H | 37 37 s 3H | 24 24 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(c1)SCC[C@@H]2N | ir: 6 4 4 5 10 6 10 4 4 5 6 3 3 3 4 4 3 4 7 6 3 4 4 5 8 7 3 2 2 3 3 2 3 4 4 3 2 3 3 3 3 3 3 2 2 4 3 4 4 5 4 5 6 20 22 10 53 5 22 97 5 4 5 19 5 4 3 4 5 5 5 7 1 70 8 0 4 8 3 6 6 19 7 5 6 4 2 2 4 4 2 5 4 4 36 6 3 3 2 3 4 4 2 4 8 5 3 5 5 4 3 5 7 3 4 12 10 5 5 6 8 4 6 5 4 23 14 38 20 18 6 7 9 16 41 16 6 4 3 5 4 13 3 21 12 5 3 3 4 3 3 6 10 4 5 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 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 3 4 3 5 3 5 3 3 3 3 4 4 8 7 18 100 9 5 10 3 3 2 3 3 3 3 5 4 8 24 93 13 11 5 15 8 1 18 74 0 6 5 2 1 4 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 80 79 d 1H J 22 | 79 78 dd 1H J 22 81 | 74 73 dd 1H J 7 79 | 41 40 m 1H | 39 39 s 2H | 32 31 ddd 1H J 34 60 137 | 31 30 ddd 1H J 34 60 137 | 23 23 d 2H J 66 | 22 21 dddd 1H J 20 33 60 136 | 20 19 dddd 1H J 35 48 60 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C[C@@H]1CC[C@@H](c2ccc(C(C)=O)cc2)CC1 | ir: 15 6 7 5 2 5 2 5 4 4 7 3 2 2 2 1 3 1 1 3 18 5 2 18 84 14 6 8 9 6 3 1 0 2 2 5 11 2 2 2 4 4 2 2 2 1 1 1 2 2 2 1 3 8 24 57 12 5 2 2 2 1 1 3 4 1 3 2 3 10 21 6 4 5 9 2 2 1 0 0 1 1 0 0 1 2 1 2 7 2 6 4 5 3 2 1 3 4 11 6 9 5 8 4 12 29 25 9 22 14 8 10 15 20 13 5 7 5 22 16 10 7 4 7 13 28 13 11 8 2 2 5 4 4 5 3 6 4 6 8 8 100 19 31 97 78 12 2 3 14 46 21 6 4 2 2 2 1 1 1 0 1 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 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 1 1 1 1 2 3 4 2 2 4 3 5 10 7 3 4 12 19 7 26 53 13 39 71 25 18 6 2 2 2 2 1 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 78 m 2H | 73 73 m 2H | 42 41 q 2H J 65 | 26 25 m 3H | 24 23 dd 1H J 84 165 | 22 21 dd 1H J 84 163 | 20 19 ttt 1H J 47 75 84 | 19 18 dtdd 2H J 43 55 79 132 | 16 15 m 4H | 13 12 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CC(CCCCC)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2(C)C | ir: 4 9 2 16 26 9 2 6 3 17 19 7 3 3 21 5 2 6 2 3 4 2 1 2 5 11 9 11 3 2 2 1 1 3 1 2 2 3 6 3 4 4 2 2 3 3 1 1 1 1 2 3 6 12 17 7 4 4 2 7 3 2 5 8 3 4 7 8 13 14 6 4 14 6 2 7 14 10 9 4 1 2 1 4 4 2 1 1 1 1 1 2 1 15 45 6 1 3 5 3 1 3 3 3 5 6 3 5 5 5 2 30 11 12 9 12 14 10 10 15 7 16 6 8 2 7 14 6 6 6 24 25 31 9 5 4 2 2 1 1 1 1 2 3 17 30 4 1 1 1 2 11 23 72 4 3 9 3 1 0 1 2 1 5 16 2 1 0 1 1 1 0 1 1 1 1 2 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 2 3 6 5 3 7 3 1 4 8 5 28 47 14 7 100 57 4 4 4 2 2 1 2 1 0 1 1 0 0 3 18 21 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 74 74 dd 1H J 7 21 | 73 73 d 1H J 79 | 71 71 m 1H | 42 42 dt 1H J 59 126 | 39 38 dt 1H J 58 124 | 37 36 m 1H | 23 23 d 1H J 29 | 21 20 m 3H | 18 17 dtd 1H J 59 66 135 | 15 14 dt 1H J 65 130 | 14 13 m 19H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(C(O)c2ccccc2OCc2ccccc2)cc1 | ir: 16 11 8 8 3 3 3 5 4 2 5 8 3 1 7 3 2 5 3 3 3 3 3 2 10 17 6 2 2 2 12 10 15 4 3 4 4 2 9 28 38 28 43 37 20 8 5 4 1 2 2 5 4 5 5 14 10 6 3 2 4 0 1 2 3 4 3 5 5 9 9 6 3 2 2 15 3 2 5 4 3 6 9 4 8 19 23 49 32 20 18 26 12 18 19 24 10 9 2 1 2 1 0 7 4 1 1 1 1 1 1 2 0 3 2 4 2 3 1 3 5 7 3 3 8 2 5 5 6 2 2 1 3 3 0 14 2 7 4 2 3 5 30 40 15 6 5 5 27 14 7 9 12 14 3 3 1 1 4 8 1 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 0 1 1 1 1 1 2 2 2 2 4 4 7 24 28 100 73 70 26 8 5 6 4 7 24 3 4 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 2H | 74 72 m 7H | 71 71 dt 2H J 10 79 | 70 70 td 1H J 11 76 | 70 69 dd 1H J 12 83 | 60 59 m 1H | 51 51 m 2H | 29 29 d 1H J 53 | 27 26 qt 2H J 9 73 | 12 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)ncnc12 | ir: 1 0 0 1 3 1 1 1 1 1 2 4 2 2 4 1 1 3 1 2 1 2 1 1 3 3 2 2 2 6 15 14 5 3 5 10 29 6 2 6 16 30 6 3 4 5 18 5 12 2 1 1 5 0 2 5 6 4 2 5 1 2 0 0 0 1 2 2 2 1 0 1 0 0 0 1 1 1 1 2 1 1 3 1 1 12 2 3 1 3 6 0 1 1 12 2 2 8 21 11 10 17 1 2 7 5 1 1 1 2 3 3 2 3 4 1 1 0 1 1 5 7 3 2 2 1 1 2 2 1 0 1 1 4 9 2 1 3 8 3 13 4 1 3 7 6 3 6 3 1 6 2 3 15 2 3 14 5 5 45 10 7 6 5 20 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 1 1 0 0 1 0 1 1 1 1 1 6 37 33 6 2 1 1 1 1 0 1 1 0 0 1 1 1 1 2 15 1 0 1 1 2 4 19 100 9 2 1 1 21 5 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 86 85 s 1H | 84 83 dd 1H J 12 100 | 81 81 dd 1H J 12 87 | 80 79 s 2H | 78 77 ddd 1H J 13 22 81 | 76 76 m 3H | 75 75 dd 1H J 86 99 | 75 74 m 1H | 73 72 m 3H | 72 71 ddq 1H J 10 20 79 | 47 47 dt 2H J 9 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(C(F)(F)F)cc1Oc1ccc(Br)c(C=O)c1 | ir: 4 2 9 5 7 28 5 5 14 5 3 1 1 5 3 3 4 2 3 1 0 2 3 0 2 4 14 29 7 2 2 2 2 5 2 4 2 2 3 6 2 2 16 13 0 2 1 2 1 0 2 7 9 28 44 15 8 4 11 8 13 14 3 2 2 3 3 8 41 25 4 1 1 2 1 0 1 2 1 1 3 3 2 2 3 12 1 5 12 6 8 4 7 42 4 4 4 10 3 14 16 28 4 3 3 3 2 5 9 28 7 2 28 76 12 6 9 5 5 13 4 2 2 3 4 18 5 19 5 5 1 2 3 1 2 15 9 1 1 4 32 39 0 3 3 3 13 17 11 3 17 3 7 11 12 4 11 1 1 1 1 5 7 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 33 2 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 15 11 8 38 100 83 28 4 0 1 3 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 d 1H J 110 | 76 76 d 1H J 89 | 76 75 m 1H | 74 74 dq 1H J 9 20 | 74 73 d 1H J 27 | 70 69 dd 1H J 27 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N2CCN(c3cccc(C4CC(C)(C)c5cc(F)cc(C(=O)O)c5N4)c3)CC2)cc1 | ir: 2 7 8 3 1 3 2 3 2 2 7 3 3 2 8 9 28 13 6 7 17 53 64 29 5 43 92 26 18 67 6 21 11 7 7 7 3 0 2 5 6 2 21 27 10 3 3 18 10 4 1 4 3 29 16 3 2 1 1 3 5 2 1 11 2 6 8 15 14 19 7 5 7 6 2 4 11 92 11 5 6 11 7 37 7 7 9 10 19 14 4 6 2 3 6 9 2 7 6 9 14 12 1 2 1 5 4 2 2 3 4 6 5 3 50 3 2 7 8 14 15 6 11 4 5 4 3 2 2 3 3 7 9 5 11 28 5 4 3 1 1 4 2 2 5 21 100 10 5 83 11 5 55 26 7 1 7 7 27 2 2 1 4 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 1 0 0 1 1 2 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 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 1 0 1 1 0 1 1 1 1 1 1 1 2 2 2 1 1 1 2 3 2 2 2 2 3 2 9 25 12 47 68 31 10 6 5 3 3 2 2 6 49 7 2 1 1 2 1 4 3 4 8 12 15 41 57 45 11 19 6 3 2 3 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 77 dd 1H J 22 121 | 73 72 dd 1H J 72 82 | 72 71 m 3H | 70 68 m 5H | 63 62 d 1H J 68 | 48 47 m 1H | 34 33 m 9H | 24 24 dd 1H J 49 138 | 24 23 d 2H J 9 | 22 21 dd 1H J 49 139 | 14 14 s 2H | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1 | ir: 6 7 0 6 8 7 11 11 6 10 2 5 5 4 3 5 5 7 3 5 6 7 3 4 4 3 3 8 4 2 3 4 4 3 5 4 4 2 2 6 5 2 3 5 4 4 6 5 9 4 6 5 8 3 5 5 4 5 5 6 10 8 4 13 5 8 7 7 6 12 8 12 18 7 19 32 21 34 24 15 10 27 13 13 7 40 29 43 29 48 34 8 7 9 11 9 5 6 4 6 5 7 14 8 7 12 7 15 6 10 11 8 9 10 11 7 8 9 14 14 8 8 8 12 10 11 12 13 12 18 13 8 5 5 12 10 5 4 5 3 2 4 4 2 3 4 3 3 2 3 3 2 3 4 3 2 3 10 3 3 3 4 3 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 2 2 3 3 2 2 3 4 2 2 3 3 2 2 3 3 2 3 4 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 3 2 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 5 4 6 6 10 8 11 8 12 16 29 14 43 29 27 23 11 18 28 62 35 29 12 8 11 13 11 11 18 76 100 94 36 8 11 10 5 9 5 5 7 7 8 9 8 11 8 18 18 7 7 13 13 11 9 9 6 6 5 3 4 4 4 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 54 53 tdt 1H J 9 18 46 | 48 47 q 1H J 46 | 39 38 ddd 1H J 33 61 92 | 38 36 m 2H | 36 35 dq 1H J 59 117 | 26 25 d 1H J 48 | 25 24 ddq 1H J 10 32 154 | 24 23 ddq 1H J 9 59 154 | 21 20 ddd 1H J 64 91 130 | 20 19 m 2H | 18 15 m 7H | 15 13 m 4H | 13 12 m 9H | 12 11 dd 3H J 12 61 | 11 10 ddd 1H J 68 95 126 | 10 10 s 2H | 10 9 dddd 1H J 24 42 69 86 | 8 8 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O[C@@H]1CC[C@H]2CC[C@]1(c1ccc(F)cc1)N2Cc1ccccc1 | ir: 4 3 8 2 1 1 0 1 1 1 2 2 3 1 6 8 1 1 0 0 0 1 0 2 2 0 1 0 1 6 9 0 2 5 5 1 0 3 6 3 18 21 3 2 2 1 2 0 1 1 2 5 1 3 15 25 9 0 9 2 1 0 1 1 2 1 2 4 25 11 3 2 1 13 10 2 2 1 4 4 4 8 8 11 8 22 22 18 18 9 4 4 5 2 3 1 1 1 2 1 1 2 3 0 1 3 2 1 7 7 4 2 2 7 5 2 2 1 4 1 5 2 2 6 9 3 5 3 1 3 3 5 5 2 4 8 5 1 1 1 1 1 3 51 3 4 2 4 12 14 4 7 4 7 3 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 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 3 3 2 2 2 2 2 4 16 8 15 31 100 18 5 3 2 4 5 2 20 11 1 1 0 1 1 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 73 73 s 3H | 72 72 m 2H | 71 70 m 2H | 40 40 ddd 1H J 44 63 71 | 39 39 d 1H J 126 | 37 37 d 1H J 126 | 35 34 d 1H J 64 | 31 31 m 1H | 22 21 m 1H | 20 18 m 4H | 18 16 m 2H | 16 15 ddt 1H J 61 91 122 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cccc(NC(=O)C2c3ccccc3C(=O)N(CCOC)C2c2cccs2)c1 | ir: 11 2 2 4 4 4 2 7 3 2 1 3 2 3 21 9 4 4 1 1 1 1 3 4 1 1 5 6 3 18 5 31 35 7 7 5 4 11 8 43 68 21 15 13 12 7 15 41 28 20 4 2 3 1 2 10 3 1 1 1 5 3 2 2 7 4 6 23 19 2 3 11 2 7 7 16 3 3 8 6 5 8 6 2 1 14 9 8 7 4 6 5 3 8 3 1 1 2 1 11 2 4 5 11 7 9 5 11 18 8 1 3 5 7 9 9 5 3 2 5 5 8 7 4 3 4 14 18 29 4 5 31 12 4 8 4 3 6 4 22 9 13 6 5 4 5 100 20 55 13 5 0 6 27 6 14 36 13 4 4 12 9 59 4 2 2 1 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 2 1 2 1 2 1 2 1 3 2 2 3 7 2 4 8 10 14 51 38 56 23 24 14 4 3 2 1 0 2 2 0 0 1 2 3 4 1 2 4 7 15 90 20 4 4 2 1 2 2 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 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; 1HNMR: 78 77 dd 1H J 20 82 | 75 75 m 1H | 75 74 m 2H | 74 73 dd 1H J 16 53 | 73 73 m 2H | 73 72 t 1H J 78 | 72 71 m 1H | 71 70 dd 1H J 53 68 | 67 67 ddd 1H J 13 22 77 | 55 54 dd 1H J 7 64 | 50 50 m 1H | 41 40 q 2H J 67 | 40 39 dt 1H J 59 126 | 39 38 dt 1H J 60 128 | 37 35 m 2H | 33 33 s 2H | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCONC(CC)=C1C(=O)CC(CC(C)Sc2ccc(C(F)(F)F)cc2)CC1=O | ir: 2 1 6 5 2 2 1 3 1 1 7 4 2 1 1 2 21 3 2 1 1 13 2 1 0 2 8 1 1 0 1 0 1 1 0 1 1 3 1 1 1 2 2 1 2 2 2 1 6 6 3 2 12 11 6 73 7 4 4 7 33 0 15 14 12 10 11 5 7 12 12 7 10 3 3 8 2 1 2 3 1 0 3 5 2 5 1 1 0 1 2 6 3 1 3 2 1 4 2 6 19 5 2 2 1 1 1 3 2 4 7 6 46 11 5 4 4 6 6 13 5 3 2 1 2 12 2 3 4 5 17 5 6 8 5 5 7 2 3 3 2 2 1 6 9 2 6 6 5 4 3 80 12 2 3 4 100 4 3 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 1 1 1 1 2 4 2 5 3 5 7 3 8 12 11 11 55 5 6 3 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 2 6 4 2 9 10 16 10 19 29 24 5 8 3 1 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 s 1H | 76 75 dq 2H J 13 67 | 74 73 m 2H | 37 36 q 2H J 60 | 33 32 h 1H J 64 | 27 26 q 2H J 73 | 25 24 m 5H | 18 18 t 2H J 68 | 13 12 m 6H | 12 11 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1nc(S(=O)(=O)Cl)n[nH]1)c1ccccc1 | ir: 1 1 2 1 2 3 2 2 4 16 21 2 1 1 1 2 4 4 2 5 10 15 11 3 1 2 2 1 2 1 1 1 2 1 4 6 9 19 6 2 1 2 2 1 1 3 2 0 2 25 23 4 3 1 1 1 1 2 1 1 2 5 2 2 6 1 26 7 3 5 1 1 5 8 4 3 2 3 13 9 4 1 1 1 4 5 0 62 6 1 2 2 0 2 3 1 3 3 3 2 2 73 100 16 6 2 0 1 4 24 24 5 2 1 1 1 2 2 2 4 8 33 5 2 3 3 25 2 2 2 3 6 45 20 4 5 4 2 1 4 5 25 41 5 23 9 21 25 7 2 2 3 2 2 3 2 2 1 1 2 2 3 1 2 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 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 2 1 1 1 1 1 1 1 2 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 2 3 4 12 25 29 9 4 4 2 2 1 2 5 12 16 31 33 12 5 10 6 4 4 2 2 3 5 5 17 27 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 m 3H | 75 75 m 1H | 75 74 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1c(O)cncc1Oc1ccccc1 | ir: 4 1 1 1 2 1 0 2 2 1 1 2 2 1 1 2 20 21 5 3 2 1 2 2 2 1 2 2 5 2 3 6 4 5 5 3 4 2 12 28 21 21 13 2 1 3 2 2 1 1 1 1 1 1 1 2 1 1 3 1 1 0 1 2 1 10 11 8 6 5 1 1 1 5 7 1 2 5 3 2 2 1 1 2 2 17 12 32 34 8 3 2 2 2 1 1 0 1 1 2 0 1 2 2 2 2 4 11 9 18 10 8 15 3 6 7 1 3 3 1 1 1 2 1 1 1 1 1 0 1 2 0 1 2 11 10 3 1 1 1 1 2 19 37 6 12 9 1 1 2 3 12 8 1 2 4 1 2 3 5 2 1 1 2 1 2 1 0 1 1 0 0 0 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 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 3 4 3 3 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 10 6 10 53 32 9 3 5 2 1 11 100 98 12 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 2 3 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 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 79 79 d 1H J 18 | 79 79 d 1H J 16 | 77 77 s 1H | 73 72 m 2H | 70 69 m 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC=C1c2ccc(O)cc2C(C)C12Cc1ccc(O)cc1C2 | ir: 1 2 8 4 4 3 4 3 4 2 2 1 3 7 3 3 4 2 3 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 3 5 2 2 19 19 20 14 6 1 1 2 3 2 1 3 4 5 7 9 8 1 1 2 2 3 1 1 3 5 59 61 100 63 32 19 24 17 6 15 16 3 6 5 8 5 1 1 3 2 2 1 1 1 0 1 1 1 2 5 3 1 0 1 3 2 1 1 2 2 1 2 2 3 1 3 3 5 3 2 3 4 2 2 1 1 1 1 1 0 1 1 3 2 3 2 1 1 1 0 1 10 5 6 18 8 2 3 1 1 1 2 2 8 3 2 1 0 1 1 1 1 1 1 1 1 1 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 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 2 2 3 3 3 1 4 2 2 3 4 2 3 2 2 2 2 2 2 5 10 6 17 20 31 7 4 2 4 2 8 82 73 26 2 1 2 2 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 3 2 1 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 84 83 s 1H | 72 71 d 1H J 83 | 70 70 dt 1H J 9 84 | 69 68 ddd 2H J 10 22 38 | 67 66 dd 1H J 22 82 | 66 66 dd 1H J 22 84 | 64 64 s 1H | 58 57 tq 1H J 10 49 | 32 31 m 2H | 29 29 ddd 2H J 8 60 136 | 28 27 qd 1H J 7 56 | 21 20 m 2H | 13 12 d 3H J 55 | 11 10 td 3H J 10 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(=O)c(OC(=O)c3ccccc3)cn(C)c2c1 | ir: 6 5 8 6 2 2 2 3 4 5 6 10 22 8 1 4 8 4 3 1 1 1 1 1 2 2 10 4 5 1 39 13 4 3 1 1 2 7 3 2 3 47 6 5 42 25 7 14 5 6 4 3 1 3 6 9 2 2 1 2 1 2 5 7 22 6 4 5 13 38 7 10 8 9 2 4 8 12 3 1 1 1 1 1 1 1 1 1 19 3 12 4 2 1 2 2 2 3 10 9 37 21 9 7 3 2 1 2 1 2 2 16 18 20 27 4 2 2 3 4 8 5 3 8 12 3 3 4 9 7 1 2 5 23 49 9 0 1 2 2 5 54 13 68 32 12 23 9 16 4 2 3 41 15 9 5 5 2 1 2 6 17 6 4 28 1 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 0 1 0 0 1 1 0 1 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 1 0 1 1 0 0 0 1 0 1 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 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 1 2 1 3 2 2 2 5 6 19 28 100 27 23 12 7 9 5 2 2 3 2 1 1 1 1 1 1 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 0 0 0 1 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 m 2H | 79 79 d 1H J 87 | 77 77 q 1H J 11 | 77 76 m 1H | 76 75 m 2H | 72 71 m 1H | 68 68 m 1H | 38 37 d 3H J 11 | 23 23 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1c(=O)c(-c2cc(N)c(F)cc2F)cc2cnc(NC(=O)CC#N)cc21 | ir: 12 4 4 8 12 14 20 12 7 7 3 10 2 1 1 1 2 1 1 2 2 2 2 1 1 1 1 2 3 1 1 4 7 10 11 4 4 17 19 21 5 3 3 2 2 1 9 21 5 1 1 2 4 3 2 6 3 2 3 1 1 1 1 1 1 3 8 14 9 2 2 2 1 0 1 2 2 5 2 3 6 3 1 1 1 1 1 1 1 3 5 2 2 1 3 3 2 4 2 17 5 1 1 1 7 1 3 2 0 1 2 1 0 0 1 1 0 1 3 2 1 1 1 2 1 1 2 1 1 1 1 0 4 2 2 3 1 2 1 0 1 4 2 0 2 17 20 4 6 14 12 11 26 9 20 15 17 5 2 9 2 1 0 2 2 2 16 9 3 1 1 0 1 1 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 3 1 1 0 1 2 1 1 1 6 8 4 4 20 18 6 1 1 1 0 1 0 1 1 0 0 1 1 0 0 2 9 100 7 4 2 4 11 19 9 3 3 3 13 44 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 100 99 s 1H | 86 86 s 1H | 84 83 s 1H | 76 76 s 1H | 71 70 t 1H J 121 | 69 68 t 1H J 46 | 44 44 d 2H J 33 | 43 42 q 2H J 77 | 37 37 s 2H | 14 13 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1ccc(CN2CCOCC2)cc1 | ir: 6 5 3 3 1 3 5 7 2 9 4 2 3 2 2 2 3 2 3 3 3 28 18 4 3 3 2 7 2 2 2 2 2 2 2 1 2 2 2 2 2 3 4 7 2 2 4 4 8 4 6 15 5 0 35 20 11 7 3 2 2 3 3 5 4 4 2 3 5 10 10 8 23 6 5 4 5 4 4 4 7 18 40 31 54 22 100 31 6 11 8 9 7 7 64 3 4 4 6 18 20 3 2 3 3 3 2 2 3 2 2 2 2 3 3 3 4 2 3 2 3 5 4 7 5 16 3 4 4 2 2 2 3 4 2 2 2 2 1 2 2 2 2 2 2 4 3 8 14 3 1 3 8 3 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 2 4 2 2 2 3 3 10 8 13 34 18 4 3 7 5 2 5 83 9 5 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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 2 2; 1HNMR: 73 72 d 4H J 12 | 47 46 d 2H J 56 | 37 37 m 4H | 35 35 s 2H | 28 27 t 1H J 57 | 25 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccccc1N(S(C)(=O)=O)S(C)(=O)=O | ir: 10 7 1 2 5 4 4 4 2 2 1 3 3 3 10 3 2 2 4 3 1 2 1 1 1 2 12 1 1 1 1 1 1 1 2 5 1 2 5 5 2 2 14 11 1 1 2 2 2 2 1 1 1 1 1 1 2 4 2 2 3 4 3 4 7 17 12 1 1 2 1 6 5 2 1 1 2 2 1 2 7 18 6 3 6 6 2 100 41 6 9 3 0 1 2 2 1 2 3 8 5 9 7 11 10 36 18 9 13 6 3 1 1 1 2 1 2 2 7 8 13 17 10 8 2 2 2 1 1 3 2 1 1 2 1 1 1 9 3 1 2 4 6 35 31 3 2 1 14 5 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 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 1 1 1 1 1 1 1 1 2 4 2 2 1 1 1 2 2 2 1 1 3 6 12 14 14 13 17 13 5 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 75 dd 1H J 14 75 | 74 73 td 1H J 17 75 | 72 72 ddt 1H J 9 18 82 | 70 69 td 1H J 14 78 | 38 37 d 2H J 9 | 37 36 s 3H | 36 36 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1O[C@@H](CO)[C@H]2CCc3cc(OCc4ccccc4)ccc3N12 | ir: 50 9 9 10 14 10 8 5 7 4 4 9 22 14 10 8 8 2 8 8 5 3 2 3 4 4 4 8 6 5 9 11 5 4 8 8 8 5 14 15 65 13 5 9 7 11 5 2 3 1 4 3 4 22 29 27 10 5 7 4 2 2 8 8 4 3 15 30 14 26 20 5 3 5 6 4 2 3 7 3 2 36 5 10 8 8 68 60 24 9 8 7 19 18 8 8 4 33 12 6 1 2 6 3 8 7 15 10 12 4 4 4 5 5 5 4 1 5 4 12 6 4 9 7 3 4 5 4 17 4 4 2 2 7 9 15 4 3 3 1 1 4 6 25 30 29 6 3 4 7 59 34 24 100 41 10 3 6 3 1 2 3 2 2 2 3 2 0 1 3 1 0 1 2 1 1 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 3 2 1 2 2 1 2 3 2 2 1 3 3 1 1 2 2 1 1 3 3 2 3 8 6 3 3 5 7 5 4 8 18 24 29 52 77 36 5 8 7 4 2 57 39 3 4 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 2 1 2 2 1 2 3 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 74 73 m 4H | 73 73 ddt 1H J 15 60 78 | 72 71 d 1H J 88 | 69 68 dd 1H J 21 87 | 66 65 dt 1H J 9 20 | 51 50 t 2H J 9 | 49 48 dt 1H J 43 51 | 43 42 ddd 1H J 35 49 62 | 40 40 t 1H J 65 | 40 39 ddd 1H J 42 65 121 | 38 37 ddd 1H J 42 65 121 | 30 29 dddd 1H J 9 55 82 137 | 29 28 dddd 1H J 8 56 81 143 | 23 22 dddd 1H J 37 57 82 128 | 21 20 dddd 1H J 56 64 82 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC1CC=C(CCCCCCC(=O)O)C1=O | ir: 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3 6 12 7 2 2 1 0 0 0 0 0 1 2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 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 1 2 2 4 6 4 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4 1 0 0 1 1 4 1 1 1 1 2 2 0 0 0 1 1 0 2 1 1 1 2 1 0 0 1 1 0 0 0 0 0 0 0 1 0 1 1 1 1 4 8 22 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 1 1 1 1 1 4 2 2 0 0 0 0 0 0 0 1 4 17 100 5 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 71 70 tq 1H J 14 51 | 52 52 td 1H J 17 49 | 25 24 dtt 1H J 11 51 157 | 24 23 m 4H | 23 22 dtt 1H J 10 50 157 | 21 21 s 2H | 16 14 m 4H | 14 13 m 1H | 14 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCS1 | ir: 4 5 4 9 4 5 5 8 8 5 8 4 4 5 5 5 7 6 6 8 8 5 5 4 10 5 5 5 6 4 4 3 3 4 8 4 4 7 8 5 4 7 6 3 4 4 4 5 4 6 4 5 4 3 4 5 3 4 5 5 4 6 6 11 6 33 27 11 10 14 7 20 7 11 5 6 6 7 5 5 17 75 97 24 45 19 30 6 4 4 6 7 9 23 22 15 3 5 11 10 6 5 12 15 29 11 6 6 6 7 9 11 8 13 13 12 6 11 20 14 11 6 4 7 11 5 8 6 20 16 6 8 5 4 3 4 4 3 3 5 4 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 27 3 6 4 4 58 0 3 5 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 4 3 4 4 5 7 4 5 5 4 6 5 8 4 4 7 9 11 8 5 5 12 8 7 31 36 17 13 32 8 8 9 7 3 3 8 100 44 11 3 3 4 5 3 2 4 4 3 2 4 4 3 3 4 3 3 3 4 3 3 3 4 4 3 3 4 4 3 4 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 93 92 s 1H | 66 66 d 1H J 24 | 64 64 m 1H | 30 30 dd 2H J 25 32 | 30 29 m 2H | 27 26 m 1H | 19 18 m 1H | 15 15 d 5H J 10 | 14 11 m 12H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CC(C)C)NC(c1ccc(Br)cc1)c1ccc(OC)cc1 | ir: 2 2 3 5 1 2 4 1 1 2 2 2 1 2 2 1 1 1 1 1 1 1 3 1 1 1 2 1 1 3 1 1 1 1 2 1 0 1 1 1 4 1 4 5 2 3 2 2 3 3 1 8 13 5 6 8 8 4 6 2 3 7 2 6 1 1 1 1 1 3 1 1 1 1 2 2 1 1 1 4 4 1 1 1 1 0 1 1 1 1 2 1 4 2 1 2 3 1 3 2 2 1 1 1 1 2 7 11 9 16 4 6 6 2 2 1 2 3 3 8 6 5 3 5 3 3 3 6 2 1 1 2 2 9 1 1 1 3 1 1 1 1 1 3 7 2 4 2 7 4 4 1 8 2 1 0 0 1 1 0 0 1 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 5 5 7 25 7 10 2 2 1 1 1 1 1 0 0 1 1 1 0 1 2 2 9 100 4 4 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 2H | 73 72 m 2H | 72 71 m 2H | 69 68 m 2H | 50 50 m 1H | 38 38 s 2H | 37 37 s 2H | 36 35 dt 1H J 68 84 | 31 30 t 1H J 85 | 18 17 m 2H | 15 14 ddd 1H J 68 91 130 | 9 9 m 3H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cnc2ccc(F)c(CBr)c2n1 | ir: 1 0 0 0 1 1 0 4 7 9 4 1 1 0 0 0 1 2 5 13 10 2 4 7 1 1 1 1 5 3 1 0 1 1 1 1 2 3 1 1 2 1 0 1 1 1 1 1 1 1 3 39 26 6 2 1 7 6 2 1 0 0 1 11 1 0 0 1 1 0 13 2 1 1 0 1 1 1 3 8 0 0 0 1 0 0 1 1 0 0 1 2 1 2 10 21 9 2 3 10 2 1 2 2 3 3 1 1 21 1 1 0 1 5 21 4 1 2 4 1 3 5 0 0 1 1 2 0 0 1 1 1 2 2 2 1 0 1 1 11 5 1 0 4 8 100 47 1 0 4 1 0 2 4 0 1 0 1 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 0 1 1 0 0 1 3 8 3 9 15 15 14 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 s 1H | 79 79 dd 1H J 47 87 | 74 73 dd 1H J 87 101 | 48 47 d 2H J 46 | 40 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1sc(-c2ccc(C#N)cc2)nc1C | ir: 1 1 1 1 1 2 1 1 1 9 7 4 4 1 1 1 1 1 0 1 1 2 1 1 1 1 4 2 4 7 2 2 1 1 1 3 2 0 3 3 2 3 2 1 0 0 1 1 1 1 1 1 1 5 15 7 46 11 7 0 2 2 3 18 2 3 6 1 2 12 23 3 4 2 1 2 3 4 1 1 1 4 2 0 1 1 0 2 2 12 3 19 1 1 1 1 1 2 3 1 4 1 0 0 1 1 1 1 0 1 1 2 2 6 1 2 3 6 5 3 8 8 100 20 4 8 6 5 4 2 1 0 2 18 2 1 2 1 1 1 2 1 2 4 52 2 4 2 78 3 1 3 4 3 1 1 0 0 0 0 0 0 0 13 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 1 2 1 5 2 1 1 1 1 2 2 4 3 5 6 10 20 22 22 22 27 15 3 5 5 4 4 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 78 78 m 2H | 39 38 s 3H | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCCl | ir: 5 3 6 7 7 6 7 3 3 7 10 5 4 5 9 9 8 19 81 6 4 7 7 10 12 14 20 42 26 26 24 28 27 10 3 17 7 5 5 14 7 16 20 9 7 3 4 6 6 21 57 16 18 34 24 12 6 0 7 11 7 5 6 8 29 20 38 35 33 29 20 11 5 7 19 4 4 2 2 3 2 4 3 6 18 5 4 2 2 2 4 2 3 8 5 13 19 12 31 48 26 18 20 5 3 3 3 5 11 3 2 10 3 4 3 6 10 12 8 5 7 5 17 4 4 3 3 8 3 3 6 6 4 3 2 2 2 2 2 3 4 3 3 28 50 30 41 5 28 8 8 10 11 3 3 15 25 24 41 9 68 96 6 4 5 2 3 18 17 5 4 1 3 3 2 2 2 3 2 2 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 2 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 3 3 3 3 2 2 3 2 3 4 10 4 16 33 38 29 14 7 5 4 3 4 2 2 3 3 2 2 3 3 2 1 5 7 10 28 35 42 100 92 46 21 13 7 12 3 3 3 3 1 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 2 2 2 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 98 98 s 1H | 92 92 s 1H | 86 86 s 1H | 77 76 s 1H | 73 72 m 3H | 68 67 tt 1H J 22 121 | 63 63 t 1H J 9 | 42 41 t 2H J 50 | 39 38 s 3H | 38 37 t 2H J 38 | 36 36 d 2H J 7 | 22 21 tt 2H J 38 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CC2CCC(C1)N2C | ir: 10 5 4 8 19 33 38 100 44 9 16 19 6 8 4 3 27 53 6 1 2 2 32 33 6 3 1 1 0 2 1 0 1 1 2 1 1 1 1 0 1 3 1 0 1 5 6 3 4 5 3 2 4 2 3 1 1 2 1 1 6 7 6 2 2 6 8 2 3 4 5 2 10 14 10 2 6 11 11 4 36 7 2 2 2 1 1 1 1 4 19 4 8 23 10 1 2 5 2 1 2 2 3 21 17 3 10 17 7 3 1 2 11 25 6 9 5 54 66 30 7 5 11 8 6 5 4 2 9 10 3 14 2 2 1 6 17 7 2 1 1 2 1 2 1 1 1 1 1 4 48 52 6 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 2 3 1 2 2 2 4 3 10 3 3 4 2 5 28 49 7 3 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 41 40 q 2H J 66 | 35 34 dd 2H J 38 107 | 33 32 dd 2H J 38 106 | 31 30 m 2H | 24 24 t 3H J 16 | 20 18 ddd 2H J 29 88 101 | 17 16 m 2H | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cn1nc(C2(O)CC2)c2c1CCCC2 | ir: 8 5 10 2 3 5 11 6 13 8 28 12 10 11 9 7 13 12 14 24 78 28 78 34 9 13 15 3 4 3 5 6 2 1 1 2 1 3 2 2 2 2 2 2 4 6 4 3 2 12 6 2 2 1 2 2 2 1 2 2 1 1 1 2 1 3 2 2 1 3 2 4 4 4 23 34 9 17 35 60 11 7 10 12 11 14 5 9 5 7 36 40 4 4 4 3 2 6 5 5 5 7 3 2 1 1 2 1 3 4 3 2 3 5 4 4 4 3 5 6 6 5 3 2 0 2 2 2 2 4 2 4 2 2 1 1 2 3 3 14 4 7 11 23 16 11 10 5 3 4 3 5 4 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 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 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 2 3 1 2 2 2 1 4 4 4 18 5 1 1 2 2 2 10 5 3 7 28 100 25 15 6 3 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 93 92 s 1H | 51 51 s 2H | 40 40 s 1H | 29 29 m 2H | 27 27 m 2H | 23 22 m 2H | 21 20 m 2H | 19 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCCCSCCC1OCCO1 | ir: 4 2 2 3 3 1 4 4 15 3 2 1 1 2 0 1 2 1 10 4 1 1 1 1 1 1 0 1 1 0 1 2 2 1 1 1 1 1 3 4 3 2 3 3 3 0 1 1 1 1 2 1 5 3 10 1 3 2 5 5 10 5 4 5 12 7 4 10 7 3 1 1 1 1 6 19 33 13 31 5 4 5 6 2 11 19 34 40 22 5 60 35 7 9 5 3 5 2 2 3 1 1 2 3 5 11 6 4 5 18 7 4 1 2 2 1 3 4 12 9 2 3 6 5 2 5 3 2 2 3 2 1 1 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 1 2 3 3 3 6 4 8 6 2 3 7 4 4 4 17 21 2 5 6 5 2 2 9 4 11 26 100 19 7 4 5 2 2 3 4 2 1 2 3 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 51 50 t 1H J 24 | 40 39 m 2H | 38 37 m 2H | 36 36 m 2H | 27 26 m 2H | 26 25 m 2H | 24 24 t 1H J 59 | 19 18 td 2H J 24 72 | 17 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(-c2ccccc2)c(-c2ncon2)s1 | ir: 11 6 14 14 3 13 14 7 11 5 10 5 4 7 3 6 6 5 4 2 12 4 4 3 5 5 8 6 6 5 5 13 24 4 4 4 2 7 2 5 20 28 14 7 9 16 20 10 3 4 6 4 4 3 2 2 3 1 1 1 4 4 7 9 1 2 1 8 6 6 3 1 3 1 2 4 4 3 1 5 12 5 4 1 1 1 2 8 3 3 2 9 6 3 4 3 7 6 18 4 3 1 1 1 2 2 1 1 3 6 0 1 2 1 2 2 51 10 1 2 1 1 1 1 1 2 0 1 2 0 0 1 3 1 2 9 4 20 40 7 6 2 3 11 6 4 4 5 11 16 79 23 45 10 5 2 3 2 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 1 0 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 2 1 1 3 4 5 3 4 13 16 3 2 1 3 3 3 1 2 2 2 2 2 7 9 6 16 10 100 43 8 8 8 6 7 7 7 17 50 55 62 22 10 11 3 6 5 6 4 5 2 6 4 13 9 7 5 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 s 1H | 76 76 m 2H | 75 74 m 2H | 74 74 ddt 1H J 14 66 81 | 57 56 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1n[nH]c2ccc(OC(F)(F)F)cc12 | ir: 2 2 4 5 1 2 2 2 1 2 2 3 2 3 3 3 8 17 7 2 1 4 7 44 75 12 3 2 2 4 13 12 1 2 2 1 2 8 7 3 2 2 2 1 1 2 1 1 1 2 1 1 2 7 7 12 2 2 1 1 1 1 1 1 1 2 3 18 15 3 1 1 1 2 1 1 2 1 15 11 3 2 1 1 1 1 2 2 2 3 3 3 3 2 5 19 6 9 16 100 11 20 9 4 16 32 17 2 29 5 4 8 3 2 0 1 3 1 0 2 3 3 5 10 5 3 4 5 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 2 12 2 2 2 2 3 4 8 3 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 3 4 13 20 4 3 2 2 1 1 3 33 40 1 0 1 2 1 1 2 2 1 1 2 2 1 1 3 12 20 5 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 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 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 78 77 d 1H J 27 | 77 77 d 1H J 68 | 73 72 dd 1H J 27 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc2c(c(C)c(C)n3nnnc23)n1CCCS(=O)(=O)c1ccc(C(=O)O)cc1 | ir: 5 8 11 5 1 5 8 2 2 3 5 3 6 9 22 16 3 4 5 6 12 16 34 15 4 5 4 4 2 4 4 2 2 5 9 8 3 5 3 1 2 4 6 3 4 4 3 1 3 5 4 1 3 4 6 11 12 8 3 0 3 4 3 2 4 8 6 2 4 5 5 4 4 6 4 3 3 3 16 38 13 8 0 62 48 6 5 5 12 4 3 4 4 4 1 2 4 3 1 5 9 4 2 2 4 3 4 11 11 4 1 7 10 6 2 13 8 5 2 4 15 6 3 5 14 18 1 4 5 2 2 5 5 5 3 5 5 4 3 4 7 13 17 11 5 2 2 7 11 3 4 7 3 1 2 3 3 1 2 4 3 1 3 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 4 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1 3 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 5 5 5 5 6 4 2 4 4 6 5 14 10 14 8 4 5 4 1 3 4 3 5 62 100 6 4 4 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 80 80 m 2H | 79 79 m 2H | 42 42 t 2H J 81 | 32 32 t 2H J 98 | 27 26 m 8H | 23 22 tt 2H J 80 98 | 18 17 qt 2H J 62 75 | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)c1ccc2n1Cc1ccccc1N(C(=O)COc1ccc(Cl)cc1)C2 | ir: 1 4 2 2 4 3 3 5 11 19 6 4 2 5 3 4 2 1 3 3 3 3 3 3 4 6 5 4 3 18 9 8 19 33 8 23 13 9 6 38 5 3 16 30 3 3 9 8 15 4 5 11 20 23 45 38 5 7 31 34 6 3 2 7 5 3 3 3 16 14 5 3 2 7 7 2 12 4 3 3 3 13 6 4 13 6 12 11 1 2 25 2 3 3 2 3 5 5 2 4 2 3 4 8 8 4 5 4 0 3 2 5 10 5 1 4 2 4 4 4 1 3 5 4 5 6 4 6 1 3 11 9 10 19 13 6 9 18 13 100 1 26 35 67 10 12 18 79 21 31 10 5 4 12 3 4 2 2 2 2 2 4 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 0 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 1 1 1 1 1 1 2 1 3 2 4 3 5 4 5 5 6 4 4 7 17 43 57 93 53 42 48 15 9 11 4 3 3 2 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 73 72 m 5H | 71 71 td 1H J 17 73 | 70 70 m 2H | 67 66 dt 1H J 9 79 | 54 54 d 2H J 7 | 50 49 d 2H J 10 | 47 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(/C=C/c2nc(C)cc(O)n2)cc1 | ir: 2 4 7 9 7 3 3 2 2 2 3 4 6 5 5 3 4 3 5 11 18 14 4 3 4 2 2 3 3 2 2 3 3 4 3 3 2 2 2 3 3 2 2 3 2 2 3 4 6 9 4 3 6 4 17 27 5 4 3 2 4 11 24 13 7 4 5 5 6 7 5 5 4 3 9 7 16 13 4 9 10 5 3 3 3 3 3 3 2 2 3 2 2 3 5 5 2 2 3 2 3 5 2 2 2 3 4 3 3 3 3 6 3 3 3 3 3 3 3 3 2 3 3 3 3 2 3 3 3 3 3 3 3 3 3 2 2 2 3 2 2 4 6 6 25 6 12 7 6 3 3 3 3 3 3 3 6 6 5 4 2 3 2 2 2 2 3 3 3 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 2 2 3 3 2 3 3 5 4 6 7 10 5 17 16 12 5 6 5 3 1 4 7 52 100 3 0 3 4 2 2 3 3 2 2 3 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 75 75 m 3H | 74 73 dd 1H J 9 156 | 73 72 m 2H | 69 68 d 1H J 156 | 61 60 s 1H | 25 25 s 3H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1c(CO)n(CC2CC2)c(=O)c2ccc(OCc3ccccc3)cc12 | ir: 2 6 3 6 4 6 4 5 3 8 3 6 1 3 6 4 4 4 2 2 2 3 5 9 3 2 3 4 4 7 22 23 9 9 7 5 6 10 15 13 26 14 4 2 6 28 21 17 4 2 3 2 4 3 3 9 6 2 2 3 3 3 4 3 5 10 14 10 20 8 7 3 10 3 3 3 5 3 7 3 6 6 12 12 31 49 52 69 21 17 15 5 7 4 5 3 5 6 5 2 3 2 2 2 2 4 3 4 0 5 10 4 3 3 2 4 2 3 6 12 13 8 19 20 13 20 5 7 4 9 2 2 3 3 8 30 11 8 4 3 12 3 7 22 6 2 10 9 4 2 7 18 5 4 5 10 3 5 100 1 1 3 2 4 17 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 3 2 3 6 3 5 4 2 3 4 9 16 21 11 26 74 37 15 12 5 5 5 5 13 15 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 d 1H J 89 | 74 74 m 2H | 74 73 m 2H | 73 73 m 2H | 70 69 dd 1H J 27 89 | 51 50 t 2H J 9 | 46 46 d 2H J 61 | 41 41 t 2H J 66 | 38 37 d 2H J 48 | 37 37 t 1H J 61 | 17 17 p 2H J 68 | 15 14 h 2H J 70 | 13 12 pt 1H J 48 64 | 10 9 t 3H J 70 | 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. |
CCOC(=O)c1ccc(-c2ccc(-c3ccccc3)s2)s1 | ir: 23 22 20 8 4 4 7 5 2 3 2 18 27 11 7 4 4 3 2 1 1 1 1 4 6 2 2 1 1 5 3 16 3 6 2 3 6 3 7 4 9 30 8 0 4 1 1 1 1 1 3 8 3 9 2 2 2 13 6 2 1 2 4 1 1 1 1 6 13 9 3 3 2 3 5 5 6 3 6 4 2 7 15 32 4 0 4 7 2 5 26 2 0 3 8 1 1 1 1 1 1 4 2 2 0 1 4 2 2 3 7 12 34 7 7 7 2 2 3 1 1 1 1 1 1 1 1 1 9 4 1 1 1 2 1 9 5 1 4 2 1 3 17 13 100 8 8 42 19 4 2 2 6 2 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 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 3 1 1 1 1 1 2 2 1 1 1 3 1 6 14 19 41 16 70 11 14 8 3 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 78 77 m 3H | 75 74 m 3H | 73 73 dd 2H J 62 95 | 73 72 d 1H J 64 | 44 43 q 2H J 64 | 14 13 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1c(C)n[nH]c1C | ir: 4 6 2 3 4 5 22 16 16 4 2 2 2 2 2 2 2 4 5 3 3 5 3 3 10 9 9 3 2 1 1 1 1 1 1 1 2 3 1 3 2 3 3 4 2 3 2 12 33 56 26 2 2 2 2 3 2 1 2 1 2 1 3 7 5 8 5 2 8 7 5 5 3 7 6 8 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 3 5 5 6 9 20 8 11 10 6 7 4 4 5 7 29 57 24 4 14 19 3 8 10 4 4 2 3 5 10 7 6 10 6 2 6 7 7 9 5 3 5 6 7 16 17 9 3 2 2 3 20 9 19 12 10 6 6 3 2 1 2 8 20 2 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 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 0 1 1 1 1 2 2 3 9 3 4 4 5 7 5 6 3 3 3 3 6 3 19 11 4 4 2 1 2 2 1 2 1 2 1 0 1 1 1 0 1 1 3 2 2 1 1 1 2 3 12 44 100 30 4 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 42 41 q 2H J 66 | 30 29 m 2H | 29 28 m 2H | 22 22 s 3H | 22 22 s 3H | 13 12 t 4H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1c(F)cc(N2CCOC2=O)cc1F)N1CCN(c2ccc(C3CC3)cn2)CC1 | ir: 2 1 3 7 3 3 3 3 3 5 5 1 3 6 8 3 4 5 3 4 7 20 10 5 3 2 10 7 5 8 4 2 6 5 4 11 45 17 41 71 36 19 12 5 16 10 4 3 3 18 19 11 16 25 31 19 4 3 5 5 6 2 11 7 9 67 33 18 24 8 19 4 5 1 1 1 1 2 1 1 1 14 21 17 25 4 6 19 10 8 11 9 3 4 9 7 5 6 1 23 10 11 19 12 11 21 4 5 8 6 17 18 66 36 20 14 29 15 16 11 5 5 20 11 12 5 3 5 13 7 12 15 6 7 2 5 6 5 7 45 55 15 16 15 13 17 9 18 12 30 96 84 19 22 14 22 13 7 16 51 10 15 67 35 4 2 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 1 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 2 1 2 3 2 6 5 3 1 4 7 11 5 19 15 25 100 72 17 13 9 13 6 3 0 2 2 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 80 m 1H | 73 72 m 3H | 66 65 d 1H J 87 | 44 43 t 2H J 42 | 41 41 m 2H | 37 36 s 7H | 37 36 s 1H | 29 28 tt 1H J 56 68 | 15 14 m 2H | 12 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCSP(=O)(CN(C(=O)OCc1ccccc1)C(CCCC)C(=O)O)SCCCCC | ir: 16 4 6 6 8 13 8 12 11 10 14 9 10 15 23 30 5 27 9 22 44 17 51 59 35 13 16 15 12 25 10 8 13 9 4 4 4 8 26 44 51 20 10 6 12 6 11 5 7 5 4 5 5 4 4 7 6 3 4 4 4 3 6 8 8 14 11 7 8 6 7 6 6 72 61 27 10 15 28 25 6 3 4 5 3 3 4 8 7 15 6 9 17 7 6 4 4 7 11 6 5 3 9 7 6 8 8 5 12 16 14 10 6 23 16 15 18 23 47 47 27 22 12 22 22 16 19 20 17 20 14 13 14 15 6 22 8 6 8 5 13 11 18 48 22 12 18 6 6 13 12 100 7 0 1 4 3 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 1 2 2 2 1 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 3 2 2 3 2 2 3 3 3 4 4 5 7 11 8 12 9 13 17 11 13 19 12 14 31 25 18 43 30 13 11 6 4 7 2 2 54 27 8 6 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1; 1HNMR: 74 73 d 4H J 41 | 73 73 ddd 1H J 35 49 83 | 51 51 s 2H | 45 45 t 1H J 69 | 44 44 m 1H | 43 42 m 1H | 28 27 t 4H J 49 | 20 19 dtd 1H J 68 84 130 | 18 17 m 1H | 16 15 m 4H | 14 12 m 13H | 9 9 m 5H | 9 8 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CN(Cc1ccc(SC(C)(C)C(=O)OC(C)(C)C)cc1)Cc1ccco1 | ir: 14 6 8 4 3 6 11 8 10 8 4 15 7 6 10 3 2 2 2 4 3 1 1 1 1 1 3 9 3 7 5 4 4 3 5 1 13 45 9 7 4 3 2 1 1 6 5 3 5 7 7 3 3 3 7 15 20 14 10 1 3 13 16 9 5 4 7 6 24 2 1 1 3 4 5 3 2 4 4 10 19 18 26 14 22 14 6 15 4 8 5 9 13 18 9 2 3 5 2 5 12 11 26 14 12 2 2 1 1 1 1 3 2 9 9 27 7 9 11 8 21 23 10 15 10 5 3 14 5 21 13 8 4 6 3 2 2 2 2 3 18 9 9 29 67 61 52 18 9 4 4 6 46 5 2 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 5 4 2 1 5 3 3 2 2 3 3 11 10 34 31 14 19 100 29 46 40 8 4 6 1 3 1 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 t 1H J 16 | 73 73 m 2H | 72 72 dt 2H J 9 77 | 63 63 ddt 1H J 9 17 53 | 62 62 dd 1H J 16 52 | 41 41 q 2H J 66 | 41 40 d 2H J 8 | 37 37 d 2H J 9 | 34 34 s 2H | 17 16 s 5H | 15 14 s 8H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1CCN(c2ccc(CCCO)cc2)CC1 | ir: 6 6 5 7 4 4 5 4 7 10 14 3 4 2 4 3 9 12 5 2 1 2 2 1 0 3 8 10 78 18 9 7 4 3 1 4 5 2 2 1 2 1 1 1 2 1 1 2 2 3 1 3 3 5 6 11 11 4 2 6 2 6 5 2 4 3 8 3 1 7 3 1 7 6 3 1 2 2 2 1 2 2 5 5 14 19 22 53 36 25 9 7 9 7 8 6 2 4 4 12 14 3 2 2 3 8 4 4 8 7 20 8 3 5 1 2 4 2 7 10 10 4 3 9 3 5 3 7 15 6 23 11 8 6 1 2 2 1 1 3 3 0 1 8 9 100 17 11 9 26 32 3 4 7 2 1 2 3 1 0 1 2 1 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 4 1 4 4 4 2 4 5 4 11 10 12 29 4 11 44 15 4 5 11 8 7 39 55 18 16 8 8 5 2 3 1 3 1 3 2 3 4 20 86 46 5 4 3 3 2 1 1 3 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 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 0 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1; 1HNMR: 70 70 dt 2H J 9 86 | 67 67 m 2H | 44 43 d 1H J 73 | 38 37 q 2H J 58 | 37 36 dp 1H J 43 71 | 35 34 ddd 2H J 59 86 132 | 33 32 ddd 2H J 59 86 132 | 27 26 m 3H | 19 18 m 5H | 16 15 dddd 2H J 43 59 84 128 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCCCn1c(Cc2cc(OC)c(OC)cc2Br)nc2c(N)nc(F)nc21 | ir: 5 7 1 6 7 22 8 8 11 11 7 6 10 5 6 9 6 13 13 4 7 6 4 5 7 3 3 7 8 6 14 10 5 10 5 7 6 5 6 7 7 4 5 16 6 3 5 8 7 5 4 9 5 2 3 5 9 5 12 8 6 9 6 13 6 8 17 31 25 8 11 10 4 8 11 11 30 11 15 13 5 6 6 6 7 3 3 6 17 4 6 4 10 10 11 6 3 4 7 3 0 2 4 4 3 3 11 8 5 31 20 12 10 10 5 8 4 12 22 24 11 9 8 10 12 12 12 18 18 7 7 3 2 17 4 3 2 4 4 3 9 6 11 14 21 5 6 2 3 5 8 2 7 19 4 2 2 4 3 1 3 5 5 26 13 5 4 2 2 4 4 18 3 4 2 1 9 4 2 1 2 3 2 1 3 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 4 2 1 2 3 2 1 2 3 1 1 2 3 2 1 3 3 1 1 3 3 1 2 3 3 1 1 3 3 1 2 3 3 2 2 4 3 3 8 7 8 8 14 11 12 6 11 5 8 13 9 13 43 15 21 67 13 3 7 6 3 1 3 5 2 0 5 7 3 2 12 100 47 13 6 4 5 7 23 5 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 71 70 d 3H J 77 | 70 70 t 1H J 8 | 43 42 t 2H J 77 | 41 41 d 2H J 10 | 39 38 d 6H J 14 | 26 25 td 2H J 25 57 | 21 20 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CC[C@H](O)C4)ccc31)CC(C1CCOCC1)CC2 | ir: 1 4 7 4 2 7 2 4 1 1 1 1 1 7 4 2 9 4 2 1 1 3 1 1 1 2 1 1 1 4 1 1 2 3 2 4 10 8 11 5 3 3 2 0 1 2 1 2 1 2 1 0 1 3 2 4 5 5 3 0 1 1 2 3 2 3 4 11 18 9 7 4 6 4 2 1 2 2 1 2 2 2 1 3 7 8 56 29 11 5 8 4 7 2 1 1 2 1 1 1 1 2 2 3 3 2 2 6 7 6 2 4 5 7 10 5 6 4 2 7 2 3 2 5 2 2 4 3 3 4 2 12 2 3 5 1 1 0 0 0 1 1 1 0 3 0 23 6 6 1 1 1 1 1 15 2 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 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 1 1 1 0 0 1 1 0 0 1 2 1 1 2 2 2 3 2 1 2 4 3 5 8 14 5 5 17 11 4 3 1 6 4 9 100 3 3 4 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 82 81 d 1H J 14 | 78 77 dd 1H J 15 82 | 77 77 d 1H J 82 | 45 44 dddd 1H J 20 31 38 86 | 38 37 m 3H | 37 36 ddd 1H J 59 78 120 | 36 35 m 2H | 35 34 ddd 2H J 35 62 110 | 34 33 q 2H J 88 | 32 31 m 2H | 30 29 m 2H | 27 27 dd 1H J 58 151 | 22 21 m 1H | 20 19 ddt 2H J 55 81 125 | 19 16 m 5H | 15 14 t 3H J 87 | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(CCCCl)OS(C)(=O)=O | ir: 8 42 16 39 25 33 6 4 5 7 11 9 8 6 9 4 3 3 4 2 1 3 3 2 3 7 27 4 1 3 3 1 2 4 4 8 8 6 5 2 2 4 4 2 5 8 7 4 4 25 21 15 10 9 4 7 10 6 47 17 7 6 16 4 5 7 5 6 4 8 23 100 75 47 12 16 4 8 14 29 34 12 2 3 7 6 19 63 87 17 9 2 4 6 3 4 10 8 17 22 24 38 44 14 13 11 4 8 6 5 2 5 6 4 4 10 16 13 48 37 20 16 13 7 13 5 2 4 7 6 17 21 10 6 7 8 7 4 3 5 5 5 15 41 54 16 4 6 3 1 2 4 3 1 2 3 2 1 2 4 4 2 5 9 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 3 4 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 4 2 3 3 3 2 3 9 7 3 8 13 9 7 7 14 5 6 7 13 19 36 39 63 65 9 5 5 3 2 2 3 3 3 3 3 2 1 3 3 2 1 3 3 2 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 1 3 2 0 2 3 2 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 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3; 1HNMR: 52 51 dtdd 1H J 15 57 70 80 | 37 37 s 2H | 36 35 m 2H | 30 30 s 2H | 29 28 dd 1H J 81 161 | 27 26 dd 1H J 81 161 | 20 19 m 2H | 18 17 m 1H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2c(N)nc3cc(O)ccc3c2n1CC1CCOCC1 | ir: 9 6 4 8 7 9 3 7 11 5 4 7 10 10 6 8 12 6 6 9 6 7 5 10 6 6 7 8 17 7 8 12 5 2 8 7 5 9 10 9 17 11 7 6 11 7 6 10 6 3 5 8 7 5 16 24 9 4 4 4 6 0 8 7 5 8 14 15 9 5 7 8 4 4 16 13 5 2 4 5 11 3 7 17 14 5 6 17 16 4 5 3 2 3 6 14 17 6 4 4 2 5 8 12 7 29 24 26 24 16 20 14 0 20 35 16 13 35 29 13 20 18 10 7 4 7 7 5 3 5 8 4 4 3 6 7 6 10 11 9 11 31 22 3 2 6 8 3 1 7 40 37 7 8 5 3 5 6 11 3 2 3 3 2 6 19 10 17 3 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 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 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 3 3 2 1 3 3 2 2 2 3 2 3 5 4 3 4 4 4 2 10 4 5 7 15 13 26 21 9 12 19 23 14 72 48 22 17 33 46 10 12 12 5 6 8 100 11 3 4 6 3 8 47 74 8 7 3 5 3 12 36 12 2 2 4 4 2 3 3 3 1 3 3 3 1 2 4 5 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 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 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 80 80 d 1H J 88 | 72 71 d 1H J 22 | 71 71 s 1H | 70 69 dd 1H J 22 88 | 65 64 s 2H | 39 39 d 2H J 57 | 37 37 ddd 2H J 27 54 110 | 35 34 ddd 2H J 26 53 110 | 28 27 q 2H J 72 | 21 20 hept 1H J 59 | 19 18 dtd 2H J 26 56 130 | 17 16 dtd 2H J 27 56 130 | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(Cc2cc(C)cc(C)c2)n(CC=Cc2ccccc2)c(=O)[nH]c1=O | ir: 3 3 4 1 1 2 3 3 1 3 2 2 1 1 2 1 0 1 2 2 1 2 2 1 0 3 4 12 3 5 20 4 5 13 4 2 1 3 4 3 13 8 4 1 2 2 2 1 1 4 2 0 2 17 17 29 6 4 3 3 4 5 2 1 3 3 2 2 3 12 3 4 6 8 6 4 14 5 6 3 2 3 1 1 1 1 1 1 1 1 1 4 5 14 8 3 3 1 1 1 3 3 2 1 3 2 0 2 2 1 1 8 7 3 3 3 5 3 4 3 4 2 2 2 2 3 5 13 19 8 8 4 3 2 2 7 6 2 1 2 2 3 6 23 5 4 4 2 2 1 2 3 6 18 44 4 2 0 1 5 13 4 4 100 4 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 2 1 1 1 2 2 1 2 3 4 2 4 5 4 4 9 14 23 18 11 13 6 3 3 2 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 1 19 7 2 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 97 96 s 1H | 74 73 m 4H | 73 72 m 1H | 69 68 dt 2H J 9 19 | 68 67 m 1H | 66 65 m 1H | 62 62 dt 1H J 49 148 | 45 45 dd 2H J 14 49 | 38 37 p 2H J 9 | 25 24 qt 2H J 10 77 | 21 21 s 6H | 11 11 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CC=C(c2cn(C(=O)c3c(Cl)cccc3Cl)c3ccncc23)CC1 | ir: 0 10 4 6 3 3 7 5 0 3 4 4 1 2 3 3 8 10 1 3 2 7 33 16 9 15 6 2 3 2 3 2 2 16 8 15 36 60 13 10 7 6 7 7 39 13 43 37 3 3 3 2 5 9 5 2 12 16 3 1 2 6 4 1 13 28 12 9 17 10 12 19 13 9 8 6 6 4 25 29 63 7 3 2 2 4 3 4 4 12 12 7 1 14 5 7 5 20 5 9 30 3 1 1 2 2 0 2 4 5 4 11 11 18 6 10 16 71 31 9 25 8 3 4 2 3 3 11 7 3 1 3 3 2 38 7 11 10 11 28 2 3 2 2 3 5 13 11 48 4 33 4 2 12 17 74 5 3 4 2 5 100 34 5 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 2 3 5 13 5 17 91 36 25 51 40 12 4 2 1 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 94 93 d 1H J 12 | 86 86 dd 1H J 15 44 | 80 80 d 1H J 43 | 76 75 m 3H | 75 74 s 1H | 61 61 tt 1H J 9 33 | 34 34 dt 2H J 10 33 | 29 29 dd 2H J 43 55 | 28 28 ddq 2H J 11 48 58 | 24 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(CC)(CSC(C)=O)Cc1ccc(NC(=O)OC(C)(C)C)nc1 | ir: 7 6 5 8 13 6 3 5 7 6 6 4 5 6 11 7 4 23 0 3 3 2 3 3 4 3 2 5 7 11 4 5 6 6 18 7 19 26 13 14 9 5 8 6 3 5 4 3 4 5 3 4 6 10 22 8 8 6 2 3 3 2 3 4 2 2 2 2 3 5 18 6 3 4 5 2 2 5 5 2 2 2 2 4 5 4 6 15 5 4 4 7 13 7 4 2 2 9 10 6 11 3 4 2 3 4 3 3 3 8 18 31 8 6 8 6 5 4 7 9 18 4 5 7 8 4 5 5 5 4 7 4 3 3 3 3 9 8 10 3 2 3 3 2 7 30 19 100 11 10 19 47 14 5 5 4 2 1 2 3 12 55 5 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 6 3 5 4 3 4 6 5 3 4 5 3 5 8 21 5 9 16 8 9 8 4 3 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 3 4 23 9 5 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; 1HNMR: 86 85 s 1H | 82 81 dt 1H J 10 19 | 77 76 d 1H J 70 | 75 74 ddt 1H J 9 19 70 | 42 41 m 2H | 33 33 d 1H J 139 | 31 31 dt 1H J 9 148 | 31 30 d 1H J 139 | 29 28 dt 1H J 8 149 | 25 24 s 3H | 19 18 m 1H | 16 15 dq 1H J 72 143 | 15 14 s 8H | 13 12 t 3H J 61 | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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