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COc1ccc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(C(C)(C)C)cc2)[nH]c1=O | ir: 1 2 3 2 4 5 4 4 6 2 5 3 3 3 5 5 7 9 14 10 5 15 44 19 18 15 7 21 4 4 5 14 3 2 5 3 6 4 2 1 1 4 3 1 3 5 10 4 12 0 50 4 14 18 13 16 17 7 6 3 7 28 20 8 8 6 10 11 4 5 5 2 2 3 4 6 2 3 2 3 3 2 1 1 2 2 2 2 2 2 5 4 11 2 2 1 3 2 4 4 2 1 1 1 2 2 1 2 2 2 13 13 6 9 25 3 14 5 3 4 10 3 5 5 4 9 4 4 3 4 6 7 17 12 6 3 2 2 1 3 5 1 1 2 2 2 2 5 35 23 29 36 55 25 43 27 8 4 4 8 18 4 5 6 100 0 2 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 5 3 2 2 2 6 8 15 10 16 19 35 27 41 5 4 3 4 2 1 2 3 1 1 2 2 2 3 4 3 8 5 8 19 19 43 48 35 14 14 3 4 4 2 2 2 1 1 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 74 m 2H | 73 73 dt 3H J 17 83 | 71 70 d 1H J 82 | 68 67 d 1H J 62 | 61 61 dt 1H J 9 53 | 45 44 ddddd 1H J 16 27 44 51 62 | 38 38 s 3H | 24 22 m 2H | 22 21 m 1H | 15 14 ddddd 1H J 9 47 55 71 128 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)c1cccc(Br)c1 | ir: 1 1 1 1 5 1 1 1 1 1 1 1 1 2 1 2 1 1 1 0 6 1 1 0 0 1 1 1 2 11 49 9 4 1 1 3 2 2 7 1 12 17 2 1 0 2 1 52 3 0 1 2 1 0 1 1 1 1 1 0 0 1 0 1 1 8 8 2 4 4 2 1 1 0 1 1 2 6 4 2 1 1 1 1 1 0 0 21 3 9 1 1 1 1 1 1 1 2 6 3 1 1 1 1 0 0 1 0 0 1 1 1 1 2 2 34 5 2 2 2 3 2 1 1 4 5 9 7 2 1 1 1 2 1 4 12 1 3 2 9 2 3 7 17 11 12 34 4 2 0 1 1 3 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 1 0 1 0 0 1 1 0 1 1 1 1 1 3 1 1 4 12 14 100 25 14 3 2 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 t 1H J 22 | 80 79 ddd 1H J 12 21 77 | 76 76 ddd 1H J 11 21 80 | 74 73 m 6H | 53 53 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C=Cc1cnc(OC)cc1C(F)(F)F | ir: 9 4 6 5 10 31 9 6 9 3 5 6 5 6 6 7 3 2 7 5 7 6 16 48 13 5 6 5 9 4 2 2 6 9 7 1 3 26 7 5 2 4 3 2 2 2 2 1 2 4 14 6 3 2 2 4 2 6 5 3 2 3 4 0 39 9 11 91 11 9 5 6 2 4 7 4 3 1 5 5 4 18 32 8 3 2 2 3 4 7 7 2 2 1 3 3 2 5 30 75 11 3 6 17 5 7 11 24 9 6 4 3 3 16 9 5 1 4 9 8 4 16 22 53 9 5 3 16 4 22 4 8 6 4 6 10 5 95 61 10 6 3 3 7 8 33 52 21 3 2 2 2 2 7 2 1 2 2 5 21 100 1 5 7 25 44 5 3 2 2 2 1 2 2 2 1 2 2 1 2 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 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 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 3 2 2 1 2 2 2 3 3 2 3 7 5 16 25 35 27 43 18 7 4 2 2 1 2 2 2 2 2 2 1 2 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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; 1HNMR: 83 82 s 1H | 79 79 d 1H J 163 | 71 71 q 1H J 17 | 65 64 d 1H J 165 | 39 39 s 3H | 38 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 | ir: 16 8 6 8 11 13 13 6 38 12 8 10 11 17 7 6 6 3 2 4 8 6 3 6 6 3 4 6 15 22 18 16 14 4 6 13 9 20 28 18 66 10 16 15 21 22 7 16 5 2 4 7 3 2 4 5 4 2 5 4 2 1 4 7 5 7 13 4 7 3 7 4 4 2 3 3 2 3 11 3 1 1 3 3 1 1 3 3 3 25 5 3 3 3 3 3 7 14 5 4 2 2 4 4 3 3 13 8 25 34 14 9 6 9 6 6 4 8 11 9 15 12 10 5 11 7 9 8 2 5 8 21 100 14 15 19 9 4 4 2 4 6 13 44 16 17 43 41 54 30 17 68 3 7 3 1 1 3 2 1 2 3 2 0 2 3 2 0 2 4 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 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 3 2 1 1 3 2 1 1 3 2 2 2 3 4 1 7 11 6 8 3 4 3 5 6 19 32 8 16 64 23 10 4 4 2 1 2 3 2 2 3 3 2 1 3 4 2 1 4 7 3 6 4 20 30 22 14 6 7 2 4 2 2 3 3 3 2 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 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 3 2 1; 1HNMR: 74 73 m 5H | 71 70 t 1H J 51 | 52 51 s 2H | 43 42 ddt 1H J 18 38 56 | 36 35 m 1H | 35 34 m 1H | 32 31 m 2H | 22 21 m 1H | 20 19 dtdd 2H J 17 27 59 122 | 19 18 m 1H | 15 14 m 2H | 13 12 m 14H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)/C=N/Nc1ccccc1Cl | ir: 4 3 2 3 4 4 3 4 6 6 8 15 14 11 3 10 12 5 14 31 29 100 23 5 13 15 19 14 9 12 6 4 4 4 3 3 8 3 3 4 5 0 53 7 2 8 5 1 4 5 3 3 3 5 3 2 3 5 3 3 4 4 3 2 3 4 4 2 4 7 7 3 5 5 13 15 11 13 33 12 5 8 9 16 5 6 6 13 6 4 3 3 4 6 4 3 4 4 3 3 4 3 3 6 18 4 8 10 8 7 2 3 6 3 9 4 1 3 11 4 3 3 3 3 3 3 4 3 2 6 10 19 41 4 3 4 6 17 4 4 4 3 3 4 4 3 3 30 7 4 5 4 8 3 6 4 3 2 5 5 3 5 9 6 4 3 3 4 3 2 3 4 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 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 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 4 3 3 4 5 9 14 14 6 3 5 4 3 4 3 7 82 7 5 5 4 3 3 3 4 5 6 8 7 11 8 26 19 18 12 4 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 75 75 m 3H | 74 73 td 2H J 15 72 | 73 73 m 1H | 70 70 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CN(c2ccc(C#N)cn2)CCN1C(=O)C(C)(C)CCC#N | ir: 9 11 17 10 8 13 6 8 7 6 4 6 7 6 5 5 6 3 3 5 6 4 4 5 6 4 10 18 16 5 7 8 8 16 14 10 14 50 68 36 20 6 5 7 6 3 5 7 5 3 5 8 14 28 17 19 5 5 10 10 7 4 5 7 11 4 5 11 8 9 10 7 3 4 5 6 7 6 6 6 4 3 5 7 9 10 15 10 7 8 14 8 13 11 12 7 5 8 10 8 12 15 9 8 7 4 7 8 4 4 6 5 7 8 15 12 6 16 13 9 11 9 9 29 9 11 10 8 8 9 11 22 10 13 13 11 10 12 9 25 30 51 12 6 5 12 24 15 10 11 42 7 7 6 5 3 4 7 9 31 24 10 5 3 3 6 4 1 3 6 4 1 4 6 3 0 4 8 3 3 6 18 100 20 3 0 4 5 3 3 4 4 3 3 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 5 8 4 4 7 6 6 5 6 8 6 7 8 12 17 9 10 8 21 9 11 6 5 3 4 5 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3; 1HNMR: 87 87 d 1H J 19 | 78 77 dd 1H J 19 74 | 68 68 d 1H J 74 | 44 43 qt 1H J 49 64 | 39 39 dd 1H J 50 125 | 38 36 m 6H | 26 25 t 2H J 70 | 18 17 m 2H | 14 13 d 3H J 64 | 12 11 d 5H J 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1=C(C)NC(C)=C(C#N)C1c1cccc2ncc(-c3ccccc3)cc12 | ir: 5 58 82 26 9 5 8 3 1 7 3 2 4 3 6 7 6 6 3 3 6 4 4 3 3 15 4 2 3 7 10 11 4 6 4 3 6 4 3 1 21 60 11 5 32 18 16 7 4 5 4 0 7 59 15 5 5 5 3 2 2 4 3 2 3 3 7 7 14 22 4 4 5 5 12 6 8 5 10 2 5 6 8 5 3 5 4 2 4 3 5 8 8 4 2 2 5 16 4 3 4 3 3 9 7 5 3 7 17 8 9 5 6 14 4 4 9 6 8 8 7 5 2 3 5 5 13 7 9 16 7 4 5 7 5 5 6 7 4 4 6 38 12 8 7 5 5 7 17 4 4 7 9 85 17 40 27 43 11 11 8 5 3 4 3 3 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 23 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 4 2 2 4 3 2 4 4 3 2 4 8 4 9 13 15 14 100 40 10 6 5 6 3 2 2 3 3 3 2 3 3 3 4 4 5 4 3 5 5 17 35 27 4 3 2 3 3 2 2 4 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3; 1HNMR: 93 92 d 1H J 16 | 90 90 d 1H J 16 | 80 80 dd 1H J 19 67 | 78 78 s 1H | 76 74 m 7H | 74 73 ddt 1H J 15 68 80 | 46 46 hept 1H J 10 | 37 37 s 2H | 22 22 d 3H J 9 | 20 20 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1NC(=N)NC12CC3CC(CC(C3)C1)C2 | ir: 4 1 3 3 1 1 1 3 7 4 11 3 1 1 3 5 3 2 2 4 13 9 4 3 1 4 3 7 7 18 13 26 26 31 24 10 8 3 5 3 2 2 6 6 3 2 3 1 3 1 1 1 1 1 2 2 2 6 3 2 1 0 1 1 2 1 1 2 1 1 2 2 1 0 7 15 38 44 3 1 1 1 0 1 2 2 2 1 1 1 7 8 2 1 1 3 1 1 0 1 1 1 5 1 2 1 1 2 4 9 2 15 1 5 2 2 1 1 3 0 0 1 1 1 1 2 3 4 3 3 2 2 1 1 1 0 1 5 3 5 7 17 34 14 7 43 12 7 11 20 3 1 8 14 4 1 35 1 2 3 8 5 2 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 2 2 1 2 1 1 2 1 3 7 11 6 15 6 2 2 1 1 1 1 1 2 2 1 1 3 2 4 2 28 100 35 17 3 5 12 24 35 42 27 19 5 3 1 2 1 1 1 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 11 86 | 73 72 ddd 1H J 11 69 80 | 72 72 td 2H J 10 78 | 69 68 s 1H | 63 62 s 1H | 48 48 s 1H | 23 23 d 3H J 7 | 21 20 m 5H | 20 20 s 4H | 17 15 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(OCc2cccc(-c3ccccc3)c2C)cn1 | ir: 1 2 2 5 26 4 7 2 3 4 5 4 2 2 2 4 5 3 2 1 1 1 1 1 1 1 7 6 4 4 8 22 19 16 7 19 5 8 3 4 8 23 12 4 3 4 18 27 24 5 2 5 14 16 2 5 3 1 1 3 2 2 7 3 5 10 7 21 39 35 22 16 6 4 2 4 5 4 5 2 2 2 4 2 2 1 3 7 3 7 20 6 4 3 1 1 1 1 1 1 1 1 0 1 6 5 3 7 6 4 2 1 2 2 1 1 2 1 1 4 3 5 6 6 6 4 4 4 4 3 2 3 4 6 38 30 100 50 29 29 6 8 22 20 4 2 5 3 30 36 26 9 4 3 4 2 1 3 2 3 9 6 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 2 2 1 1 2 3 2 2 4 2 2 3 3 3 0 12 23 39 50 87 73 9 6 6 2 2 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 0 0 1 1 0 0 1 1 0 0 1 0 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 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; 1HNMR: 80 80 d 1H J 19 | 77 76 dd 1H J 12 80 | 74 73 m 6H | 73 72 dq 1H J 10 79 | 71 71 m 1H | 70 69 dd 1H J 19 83 | 52 52 d 2H J 10 | 25 25 d 3H J 7 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2nc3c(C(=O)O)cc(Cl)cc3o2)cc1 | ir: 3 2 0 2 3 2 0 2 4 9 2 4 9 5 3 22 95 13 7 18 41 71 44 32 7 2 7 4 2 1 1 4 9 1 2 4 3 2 2 3 3 4 2 4 3 1 2 3 3 1 2 2 5 19 12 4 3 2 3 3 2 3 3 8 6 2 14 23 8 8 5 5 2 15 15 7 9 48 75 15 2 2 12 5 3 5 3 11 4 8 18 5 2 1 2 7 1 2 3 6 7 2 2 2 0 2 3 2 1 2 16 6 1 2 2 3 1 2 20 27 5 5 7 4 3 2 16 41 5 2 2 2 2 2 2 3 13 29 4 2 3 18 16 2 27 100 44 4 2 75 63 1 3 4 3 0 5 4 2 0 1 2 2 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 4 3 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 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 1 3 2 1 1 3 2 1 2 5 3 9 27 86 10 11 8 5 3 2 3 4 16 22 10 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 81 80 d 1H J 22 | 80 79 m 2H | 75 75 d 1H J 22 | 73 73 m 2H | 24 23 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1cc(O)nc(C(C)(C)C)n1 | ir: 6 16 21 37 49 38 25 23 13 7 8 17 21 14 6 13 23 23 23 14 7 8 6 5 8 12 8 6 4 4 4 4 4 4 5 3 9 23 100 44 10 12 7 6 5 6 6 5 4 4 5 5 5 6 5 6 5 12 7 9 7 16 10 13 33 29 38 25 55 10 17 12 53 58 39 17 12 11 10 16 7 5 4 4 4 4 5 6 20 12 5 5 5 5 5 5 5 4 4 5 5 4 3 3 4 4 4 5 15 8 10 8 7 7 4 4 5 5 4 7 10 5 4 7 5 4 4 9 11 7 8 7 7 3 3 6 5 3 2 6 7 0 2 63 64 17 10 1 4 6 5 2 3 6 4 4 10 14 6 3 3 5 4 3 3 4 4 3 3 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 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 4 4 3 3 3 4 4 3 3 4 4 4 4 4 4 4 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 4 5 5 6 5 4 4 5 6 4 4 5 4 5 6 18 11 9 6 18 18 7 4 3 4 5 3 2 9 17 9 5 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 4 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 62 61 d 1H J 9 | 37 36 t 3H J 58 | 33 32 s 3H | 29 28 td 3H J 8 58 | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccc(/C(=C2\N=C(c3ccccc3)OC2=O)c2ccc(Cl)cc2)cc1 | ir: 1 5 2 2 1 1 3 2 1 3 5 10 4 2 4 20 3 5 65 31 8 0 0 2 2 1 3 2 2 5 9 4 4 1 4 4 3 3 5 4 18 29 2 3 1 4 1 1 1 1 2 11 6 3 21 9 6 25 3 3 12 3 10 5 3 16 3 2 3 5 2 1 1 1 1 1 1 3 3 3 1 3 2 2 61 17 12 2 5 5 29 6 1 2 1 1 2 2 1 1 5 1 3 3 11 10 18 3 1 1 1 1 1 2 1 2 4 6 7 6 2 10 8 6 5 23 13 5 2 23 7 1 1 9 2 2 1 2 27 33 3 2 3 1 2 12 8 28 3 5 2 40 6 3 2 0 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 2 5 16 11 5 14 33 100 12 14 2 4 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 m 2H | 80 79 dt 2H J 13 95 | 79 78 m 2H | 77 77 m 2H | 76 75 m 5H | 33 32 s 2H | 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)cc21 | ir: 13 10 3 6 16 9 12 11 12 3 2 1 1 1 2 1 1 2 1 3 1 4 10 4 1 1 2 1 1 1 1 3 1 1 1 1 3 3 3 4 2 1 1 2 1 3 4 12 4 2 2 2 1 2 2 3 1 1 1 1 3 1 2 6 6 13 13 6 6 2 2 1 1 1 1 2 4 3 1 2 7 2 0 0 1 1 2 1 1 0 0 1 1 1 4 2 1 1 1 6 1 1 1 0 3 1 2 1 1 1 0 1 1 1 0 2 1 1 0 1 1 1 2 3 2 2 2 2 2 1 1 2 5 1 1 5 2 4 10 7 2 6 5 6 31 5 3 1 10 4 9 1 15 3 5 10 14 3 14 2 1 0 1 7 0 3 34 6 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 2 3 2 3 6 13 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 2 1 100 2 2 4 3 15 35 9 3 3 3 4 18 2 1 1 1 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 s 1H | 84 83 s 1H | 71 70 t 1H J 121 | 69 68 t 1H J 46 | 68 67 s 1H | 61 60 q 1H J 48 | 44 44 d 2H J 33 | 43 42 q 2H J 77 | 30 29 d 3H J 48 | 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. |
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2ccccc2)C(=O)C3)cc1 | ir: 2 1 1 1 2 1 2 2 2 3 3 8 5 5 4 5 6 7 18 8 8 26 6 11 10 4 2 4 2 3 2 6 5 4 2 3 3 1 10 4 10 4 1 1 2 2 2 3 2 2 1 2 2 2 24 5 26 100 26 7 3 0 1 2 2 1 1 2 5 9 5 1 1 4 7 4 3 7 20 12 6 3 2 3 5 4 2 5 3 3 5 2 1 1 2 2 4 5 2 2 1 1 2 4 4 4 2 1 1 4 2 1 0 2 6 5 4 2 1 1 2 2 2 3 12 1 2 2 11 2 1 2 1 1 1 21 2 2 2 16 37 6 8 9 23 11 4 26 6 4 4 1 17 23 16 8 3 11 24 1 5 1 7 2 13 3 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 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 1 1 1 0 1 1 1 1 1 1 1 1 2 2 4 3 7 25 16 11 3 3 1 1 1 2 1 6 2 2 1 1 1 1 1 1 1 1 1 1 1 7 26 13 19 3 2 1 1 1 0 1 1 1 1 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 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: 91 90 s 1H | 83 82 t 1H J 9 | 79 78 m 2H | 78 77 d 1H J 88 | 77 77 d 1H J 21 | 75 75 m 1H | 75 74 m 2H | 74 73 m 3H | 72 71 m 2H | 39 39 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](N)COc1cccc(N)c1C#N | ir: 21 18 35 7 11 5 3 1 7 8 4 4 3 1 2 1 1 1 4 2 1 1 2 2 2 1 2 1 2 1 1 1 1 3 2 1 2 1 1 1 1 1 3 2 2 2 1 7 9 5 3 2 1 1 2 2 2 0 1 1 2 12 2 16 10 4 2 2 4 4 5 8 4 1 4 3 2 26 4 1 2 3 6 8 7 1 1 1 1 1 0 0 1 1 2 2 1 1 1 1 1 0 1 1 1 1 1 2 2 1 2 14 3 3 1 1 1 1 1 1 1 1 1 2 5 7 5 2 2 2 2 10 18 4 4 4 1 1 0 1 5 1 0 1 1 0 0 3 1 0 1 1 2 2 19 4 18 15 3 25 43 7 4 0 1 2 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 0 1 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 2 4 3 7 10 3 1 1 1 1 1 1 1 1 1 2 2 4 3 8 7 4 30 14 0 4 56 4 2 1 1 2 3 4 44 100 0 2 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 73 72 t 1H J 81 | 68 67 dd 1H J 11 82 | 66 66 dd 1H J 12 78 | 46 45 s 2H | 42 41 dd 1H J 44 123 | 39 39 dd 1H J 45 124 | 32 31 tdddt 1H J 16 31 46 63 78 | 27 27 d 2H J 70 | 17 16 dqd 1H J 49 67 133 | 14 13 dqd 1H J 49 67 135 | 9 9 td 3H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccc2ncccc2c1)c1noc2ncc(Br)cc12 | ir: 2 2 2 7 5 4 1 1 1 2 2 3 3 3 3 5 3 6 2 8 7 3 2 2 1 1 1 1 3 2 4 2 6 1 2 12 22 20 25 6 14 3 3 3 2 1 3 8 4 2 2 2 2 4 4 19 43 10 2 1 3 7 17 2 4 6 9 8 3 5 13 3 2 4 2 1 2 5 4 2 2 1 1 1 3 6 5 7 2 4 7 4 12 4 3 5 8 19 3 27 1 2 2 5 4 6 2 1 2 4 1 1 1 1 2 4 4 4 7 33 4 11 13 3 1 2 7 2 4 7 2 2 2 3 2 2 3 21 28 7 2 2 2 2 2 2 4 11 28 4 7 34 5 100 8 6 16 5 2 8 2 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 2 1 1 1 1 1 2 2 3 2 0 12 5 10 45 38 10 5 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 dd 1H J 17 41 | 85 84 d 1H J 16 | 81 81 d 1H J 17 | 81 81 dt 1H J 19 84 | 80 80 d 1H J 84 | 80 79 t 1H J 21 | 75 75 ddd 1H J 7 17 81 | 74 73 dd 1H J 41 83 | 45 44 m 1H | 15 15 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(Cc2cncnc2)C(=O)N(c2nc[nH]n2)c2ccc(-c3ccc(F)c(Cl)c3)cc21 | ir: 0 5 1 3 1 3 4 1 2 0 0 1 1 1 3 1 1 0 1 1 1 2 0 1 1 0 1 1 1 1 0 3 7 2 64 4 7 7 12 4 4 5 100 1 2 2 9 17 3 3 1 1 5 14 49 17 30 2 1 2 3 6 1 4 14 2 6 12 4 8 3 7 2 2 2 5 1 1 3 4 17 11 7 4 14 17 11 5 12 24 10 7 2 5 6 41 9 3 2 4 29 28 56 4 2 3 1 2 4 51 4 7 2 2 3 5 2 20 9 19 22 4 3 4 23 28 6 2 7 23 3 2 3 8 13 4 2 2 3 14 1 1 7 2 1 9 6 4 9 4 4 7 9 6 2 1 0 1 1 4 1 1 1 0 0 2 0 0 1 1 1 0 3 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 1 0 1 1 0 1 1 5 3 1 2 2 4 3 2 1 3 4 5 5 15 35 51 49 68 53 66 9 7 5 2 2 3 1 8 57 19 4 2 6 3 1 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 t 1H J 16 | 85 84 dt 2H J 9 16 | 83 83 d 1H J 31 | 79 78 d 1H J 22 | 78 77 d 1H J 70 | 77 76 m 2H | 75 74 ddd 1H J 22 39 82 | 73 72 dd 1H J 82 102 | 36 35 dt 1H J 9 163 | 33 33 dt 1H J 9 163 | 16 16 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1=C(O)CCOc2c1cc1cnn(-c3ccc(F)cc3)c1c2Br | ir: 34 21 46 14 7 2 4 1 5 3 1 6 5 1 0 4 1 4 4 3 5 1 2 2 1 1 3 2 3 2 1 3 1 1 0 2 5 3 5 2 2 5 3 10 10 3 2 1 1 6 3 1 13 5 59 58 4 2 1 1 1 1 1 1 3 15 2 7 12 40 1 2 1 2 0 2 1 1 0 0 0 0 1 0 0 3 8 4 7 7 4 17 35 100 69 6 36 1 2 1 0 7 2 1 1 4 3 9 3 1 5 2 3 4 6 1 1 2 3 1 0 2 1 1 10 2 15 4 0 0 1 3 23 4 1 1 0 1 1 1 1 0 0 1 1 5 2 2 4 4 1 4 5 9 2 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 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 0 1 2 2 7 5 16 54 23 8 5 2 1 3 3 8 60 14 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 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; 1HNMR: 83 83 d 1H J 16 | 80 79 d 1H J 18 | 76 76 m 2H | 74 73 m 2H | 43 42 t 2H J 55 | 23 23 t 2H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1 | ir: 3 1 1 1 1 1 4 6 2 5 5 12 5 6 3 4 5 4 11 8 7 5 3 10 16 6 3 2 2 2 1 1 3 2 6 5 3 3 4 3 4 2 4 1 1 1 2 1 4 10 10 4 4 4 12 54 8 25 5 2 1 1 1 1 1 0 1 1 3 4 2 1 1 1 1 2 0 0 0 1 1 1 1 5 7 2 7 3 2 3 4 2 1 1 2 3 10 10 2 4 4 3 1 1 1 2 2 5 8 7 8 2 2 3 1 2 2 2 3 5 11 7 6 11 8 13 14 3 7 2 3 9 18 7 5 1 1 2 2 1 1 2 2 1 3 11 100 19 12 3 13 10 4 2 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 3 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 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 1 0 0 1 1 0 1 1 1 0 1 1 1 1 5 7 2 2 1 1 1 2 4 13 26 8 43 49 7 10 3 2 2 2 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; 1HNMR: 73 73 ddt 2H J 9 34 80 | 71 70 m 2H | 45 45 t 2H J 9 | 41 41 s 2H | 37 37 m 2H | 37 37 s 2H | 36 35 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNC2=CN(O)CC(Br)=C2)cc1OC1CCCC1 | ir: 1 7 7 6 6 4 5 8 10 4 1 3 2 2 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 2 5 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 2 2 1 1 1 1 2 1 1 1 4 4 2 1 2 3 3 2 1 2 3 1 1 1 1 2 10 3 1 1 1 1 1 1 1 2 6 5 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 1 2 1 1 1 1 2 2 1 1 1 1 1 5 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 2 3 3 7 5 2 2 2 1 2 13 100 12 4 1 0 1 2 1 1 1 1 1 1 1 2 1 4 10 3 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 s 1H | 77 76 t 1H J 61 | 70 69 q 1H J 10 | 69 68 m 4H | 48 48 p 1H J 37 | 45 44 m 4H | 39 38 s 3H | 20 18 m 5H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1cnc2c(Cl)cccc2c1 | ir: 0 1 1 6 4 4 1 1 1 1 2 1 0 1 2 1 1 2 2 1 1 1 1 1 2 6 5 1 0 1 1 0 1 1 2 6 5 1 1 0 1 1 1 1 9 22 25 11 2 1 2 9 9 3 1 1 1 2 3 2 2 4 1 0 5 4 4 4 3 4 8 1 1 2 3 3 10 3 1 1 2 5 3 1 1 1 1 1 1 1 1 1 2 19 11 3 2 1 0 1 1 1 0 1 3 1 3 1 4 3 2 1 2 9 2 2 2 1 1 1 1 2 3 4 2 2 1 4 2 1 1 1 1 1 1 1 1 4 16 2 0 2 100 13 2 0 1 3 12 6 4 2 1 0 1 2 6 10 5 1 1 0 0 1 1 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 3 3 12 41 38 4 4 2 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 dt 1H J 9 18 | 80 80 tt 1H J 9 22 | 78 78 ddd 1H J 12 22 88 | 77 77 dd 1H J 12 89 | 75 74 t 1H J 88 | 46 45 t 2H J 9 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(Oc3cc4ccccc4nc3C)ccnc2cc1OC(CO)CO | ir: 6 7 0 6 11 13 16 8 11 17 16 1 6 6 2 4 4 4 13 6 2 4 7 5 2 7 10 6 7 3 3 3 2 2 2 0 2 2 1 1 3 7 15 21 7 11 8 7 10 8 20 24 3 7 5 2 2 3 3 0 14 23 7 3 7 6 26 20 96 46 19 4 5 3 3 19 18 5 7 8 3 4 4 3 2 6 8 25 23 25 29 56 17 28 36 14 14 27 4 4 3 3 3 3 4 5 16 8 6 3 0 1 1 1 6 3 3 3 3 2 2 3 1 2 2 3 1 2 2 1 0 1 2 2 6 5 9 8 1 2 1 1 1 2 3 25 51 42 5 4 11 10 2 20 9 43 27 15 24 26 4 2 2 1 1 2 10 4 1 0 0 1 0 0 0 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 1 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 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 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 3 2 5 3 13 9 24 55 100 25 13 8 27 45 16 14 39 4 3 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 85 85 d 1H J 49 | 80 79 m 1H | 77 76 m 2H | 76 76 s 1H | 75 74 m 2H | 74 74 d 1H J 24 | 69 69 d 1H J 49 | 46 45 p 1H J 47 | 42 42 t 2H J 57 | 40 39 ddd 2H J 47 58 119 | 39 38 s 3H | 38 37 ddd 2H J 47 58 119 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(CN)cccc1-c1cccc(CNC(=O)OC(C)(C)C)c1 | ir: 4 8 3 5 2 3 2 2 2 9 5 3 2 2 4 4 2 2 4 2 2 3 4 5 7 11 45 24 52 8 8 7 17 7 4 10 12 3 2 3 2 1 1 7 3 11 29 18 4 1 2 4 2 1 2 5 2 6 10 9 14 13 5 4 3 3 5 4 25 10 82 27 8 6 4 5 4 5 9 11 8 7 2 1 2 2 2 2 2 8 7 4 2 4 3 2 6 5 3 5 3 2 2 2 2 2 2 2 2 6 3 2 2 4 3 2 2 8 9 13 17 23 14 11 14 12 11 11 9 6 14 8 19 23 4 9 6 3 27 29 23 8 8 13 60 60 18 21 31 100 40 7 1 7 4 1 9 7 3 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 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 1 2 2 2 2 2 2 2 2 1 2 2 2 3 5 5 13 21 8 12 68 41 3 4 5 3 0 2 4 3 6 2 7 4 11 24 26 13 5 5 6 2 52 20 31 38 50 9 4 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 dd 1H J 12 80 | 75 75 dq 1H J 9 29 | 75 73 m 5H | 72 71 dq 1H J 10 79 | 59 59 t 1H J 57 | 44 44 dt 2H J 8 57 | 40 39 td 2H J 8 61 | 23 23 s 3H | 16 16 t 2H J 62 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O | ir: 4 6 4 5 7 6 19 5 8 10 12 12 12 13 5 13 14 11 14 23 100 81 16 9 11 8 13 5 5 4 4 4 4 3 4 4 4 4 4 4 4 5 13 10 11 6 61 25 20 39 24 11 7 3 10 16 4 2 13 0 4 5 4 4 4 4 4 4 4 4 4 4 5 5 8 7 9 28 19 9 8 8 9 5 9 24 7 8 6 4 4 4 4 4 3 5 8 7 5 6 7 6 8 6 4 5 5 6 7 6 4 4 4 4 4 4 5 5 5 11 9 10 7 9 13 71 5 6 6 5 12 4 5 4 4 5 4 3 6 4 5 9 22 30 6 14 8 5 8 9 10 5 4 4 5 9 25 6 10 5 4 3 4 13 6 14 3 5 4 2 3 4 4 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 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 4 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 5 5 4 4 4 5 7 7 6 6 7 33 23 27 17 5 4 4 4 4 4 6 12 5 4 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 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 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; 1HNMR: 85 84 dd 1H J 12 81 | 84 84 dd 1H J 13 79 | 83 82 d 1H J 88 | 77 76 m 2H | 46 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C1=NOC2OCCC12 | ir: 3 8 3 4 7 6 4 5 8 3 4 5 5 5 3 5 5 8 8 9 7 14 50 29 2 6 9 4 5 5 4 4 3 4 3 3 4 5 5 3 4 17 5 4 4 4 3 5 6 3 3 6 4 7 6 7 7 3 4 4 7 11 3 3 6 13 9 7 4 4 5 5 10 4 6 15 5 0 100 12 9 9 9 11 4 20 4 2 6 5 3 3 7 4 2 6 6 3 2 3 3 4 2 3 5 8 6 8 20 8 5 4 8 14 5 11 8 7 13 8 11 7 4 4 4 3 3 4 4 4 2 4 5 4 3 3 3 3 4 5 5 3 10 6 24 6 3 4 3 3 3 3 3 2 5 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 5 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 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 4 4 3 3 3 4 7 4 5 5 4 6 5 7 6 23 19 8 12 6 5 3 3 3 4 3 2 10 63 19 9 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 79 79 d 1H J 99 | 79 78 d 1H J 99 | 58 57 d 1H J 42 | 40 39 ddd 1H J 27 46 112 | 39 38 m 2H | 34 34 q 2H J 92 | 25 24 dtd 1H J 26 45 126 | 22 21 dtd 1H J 27 45 126 | 14 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCCCCO)OCC1c2ccccc2-c2ccccc21 | ir: 2 2 3 1 1 1 1 1 1 1 1 1 1 2 1 3 2 1 1 1 1 1 2 4 14 10 2 2 1 1 1 1 1 1 6 2 1 4 6 1 8 38 100 14 6 4 4 3 2 2 1 3 2 1 1 2 1 1 1 1 1 2 2 1 1 1 2 2 2 2 2 1 4 4 4 3 3 1 1 1 3 3 3 4 8 8 9 4 10 38 11 14 6 3 4 2 2 2 3 2 3 1 1 1 1 3 4 3 2 1 1 2 3 2 1 2 2 1 1 7 6 3 4 5 8 2 1 3 1 1 1 1 1 1 1 9 9 7 2 1 13 1 3 4 9 9 7 5 6 55 15 1 0 2 1 0 0 1 1 0 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 1 1 2 3 1 1 2 2 2 2 5 5 3 11 9 65 10 3 4 2 2 1 8 15 4 2 1 1 1 1 1 1 1 1 1 1 1 4 5 7 7 5 2 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 2H | 77 76 ddd 2H J 7 15 77 | 76 75 td 2H J 12 77 | 74 74 td 2H J 14 78 | 49 48 t 1H J 55 | 44 44 d 2H J 47 | 42 42 td 1H J 10 48 | 36 35 q 2H J 58 | 30 30 q 2H J 55 | 26 26 t 1H J 58 | 16 15 dtt 4H J 55 66 75 | 14 14 pd 2H J 13 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCc1cccc2c1C1(CCN(Cc3ccccc3)CC1)CN2 | ir: 7 11 4 2 4 2 3 7 3 5 5 3 1 2 2 3 2 2 5 5 2 2 3 2 6 5 23 66 45 8 12 7 2 3 4 3 2 9 3 20 14 3 1 8 3 2 4 33 10 0 1 1 1 1 1 4 3 1 1 1 2 2 1 2 5 1 4 3 11 6 1 1 2 2 1 2 6 7 3 2 33 5 2 1 3 13 49 5 2 13 1 2 11 4 1 1 7 5 12 10 21 5 4 7 12 26 6 3 5 12 5 1 1 1 2 3 3 3 6 15 14 8 6 7 3 1 3 10 10 12 27 9 14 18 24 96 16 5 4 4 6 81 1 17 12 84 12 4 6 77 9 3 1 1 0 1 1 7 35 21 3 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 3 1 2 2 3 3 4 4 2 2 4 5 21 26 18 12 100 47 17 3 1 1 2 2 2 1 1 2 1 1 1 3 0 2 2 4 5 24 29 25 24 62 36 12 9 2 3 2 2 1 2 1 1 1 1 1 1 0 0 1 1 1 1 1 1 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 72 m 5H | 71 71 t 1H J 72 | 69 69 dq 1H J 9 70 | 67 66 dd 1H J 11 73 | 59 59 t 1H J 49 | 45 45 dd 2H J 9 49 | 43 42 t 1H J 34 | 36 35 m 4H | 30 29 ddd 2H J 30 57 123 | 28 27 ddd 2H J 31 59 123 | 21 21 ddd 2H J 31 59 132 | 19 18 ddd 2H J 29 57 132 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1S2=O | ir: 6 3 0 3 7 3 1 8 10 3 4 9 7 4 3 7 17 11 2 6 16 20 19 8 8 4 1 4 4 2 2 4 4 2 9 25 7 1 2 4 4 1 6 6 3 1 2 5 3 0 3 5 3 26 28 7 2 0 3 5 3 0 3 5 6 3 4 7 7 3 3 5 3 1 5 5 3 3 11 14 8 1 5 19 16 8 8 8 4 2 4 4 6 4 4 4 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 1 3 5 3 11 14 6 3 1 3 5 3 4 4 4 2 1 3 4 2 1 3 4 4 9 4 7 3 2 3 3 2 9 16 11 19 9 7 4 2 2 5 4 1 2 5 3 1 2 5 4 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 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 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 6 4 3 6 22 12 3 3 5 3 0 4 7 100 49 5 3 2 3 3 3 2 2 3 3 2 2 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 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 4 2 2 3 3 2 2 3 3 2 2 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 2 1; 1HNMR: 87 87 d 1H J 22 | 83 83 d 1H J 86 | 82 82 m 1H | 82 81 m 1H | 81 80 dd 1H J 21 87 | 77 76 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(Cl)c(F)c(N2CCN(C)[C@@H](C)C2)n1 | ir: 3 3 3 2 2 2 2 2 3 2 2 1 2 3 4 2 2 2 4 2 1 2 2 1 2 1 2 1 2 3 2 2 2 2 3 5 2 2 3 55 3 6 3 1 2 2 2 3 1 2 2 1 1 2 2 1 2 2 5 3 3 3 2 2 3 4 4 2 2 3 4 2 2 2 3 4 3 2 4 13 2 2 1 4 4 6 6 2 2 4 3 3 4 2 2 2 2 3 3 2 4 3 3 2 2 2 2 3 2 2 2 2 1 2 2 3 2 2 2 2 3 2 3 2 2 2 1 2 2 9 3 2 1 2 2 1 2 2 2 1 1 2 3 3 1 2 2 0 9 16 100 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 2 2 2 2 2 2 2 2 3 3 5 3 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 38 37 m 3H | 36 35 dd 1H J 66 119 | 32 31 ddd 1H J 40 65 108 | 31 30 m 1H | 30 29 m 1H | 25 25 s 2H | 23 23 d 3H J 14 | 12 11 d 3H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](CC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1 | ir: 3 2 1 4 8 6 6 12 14 7 1 27 8 17 11 7 3 5 4 5 20 31 72 27 5 5 6 2 2 1 1 2 2 1 2 2 2 2 1 2 2 5 38 15 6 2 3 4 1 0 1 3 4 1 2 9 2 0 1 3 2 6 8 2 3 25 2 3 2 10 5 4 1 1 3 3 2 5 7 19 14 3 7 6 0 78 3 5 3 4 2 4 25 14 5 2 3 5 2 2 6 8 10 8 4 2 3 17 4 2 3 2 0 2 2 3 2 1 6 3 4 5 12 7 5 2 2 1 1 3 3 5 4 12 6 3 1 2 2 2 1 4 8 22 26 7 11 6 5 2 2 1 4 2 1 2 1 7 2 0 1 2 1 0 1 2 1 2 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 16 5 2 2 2 2 2 4 1 12 10 32 42 14 6 2 2 3 2 2 2 100 35 5 4 1 0 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 86 86 t 1H J 22 | 82 82 d 1H J 88 | 80 79 m 2H | 79 78 m 1H | 76 75 m 2H | 34 33 m 1H | 32 31 m 1H | 26 25 m 2H | 23 23 m 1H | 11 11 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(N)sc1-c1ccnc(N2CCOCC2)n1 | ir: 1 2 2 4 2 2 2 2 1 2 2 2 2 3 2 3 2 3 2 4 5 3 5 4 4 3 5 11 2 7 5 8 1 3 3 0 53 2 4 6 2 2 2 3 17 6 4 3 2 1 1 5 2 2 3 4 4 2 2 6 1 2 2 1 2 2 2 2 1 1 2 2 7 13 5 2 2 2 3 2 3 7 3 2 1 2 2 3 1 2 8 3 3 2 3 2 2 2 2 2 1 1 1 2 1 2 2 2 2 1 2 2 2 8 2 2 1 1 2 2 2 2 5 4 2 3 1 2 2 1 1 1 2 5 1 2 2 4 4 6 4 2 4 3 8 3 19 3 3 11 3 2 2 2 3 1 3 20 2 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 3 4 1 2 5 16 6 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 5 4 2 1 1 1 1 1 1 2 3 100 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; 1HNMR: 83 82 d 1H J 44 | 74 73 d 1H J 42 | 51 51 s 2H | 39 38 td 4H J 8 55 | 38 37 m 4H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2c(F)cccc2cc1Br | ir: 1 1 0 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 4 1 1 1 1 1 1 2 3 3 1 1 1 1 1 3 3 12 10 2 1 0 1 4 5 2 1 1 1 1 1 1 1 1 1 2 8 11 2 5 7 6 8 3 2 2 1 3 3 1 1 1 1 5 4 1 9 7 1 1 1 1 1 1 3 2 2 1 1 1 1 1 1 1 1 3 2 2 2 1 2 4 1 1 3 1 1 1 2 2 5 7 2 1 1 1 1 1 1 1 1 1 2 3 11 4 1 2 3 15 22 1 3 8 3 1 1 44 30 1 4 6 100 17 0 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 1 1 2 11 8 9 15 33 43 25 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 d 1H J 21 | 77 77 ddd 1H J 10 22 84 | 76 75 td 1H J 51 85 | 73 72 ddd 1H J 11 88 99 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cc(C(N)=O)c(F)cc1Cl | ir: 6 6 4 2 1 3 14 2 0 3 3 2 6 11 4 3 6 5 9 4 3 7 8 2 10 1 1 1 2 1 15 2 17 3 1 2 1 2 3 1 2 5 40 6 3 1 1 5 1 1 1 1 1 1 4 5 1 1 1 1 3 2 3 4 3 10 11 9 5 5 4 1 1 4 2 6 8 0 2 3 1 9 3 5 0 37 4 0 5 4 1 2 13 1 1 2 20 4 3 31 29 2 0 0 1 1 3 2 4 2 6 1 1 2 2 2 1 1 1 1 2 1 1 1 1 6 1 5 1 0 1 1 1 1 0 17 3 1 0 1 2 0 0 1 1 5 2 1 1 21 1 2 19 1 11 1 4 1 100 2 2 1 4 3 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 4 5 7 3 26 9 3 1 0 1 1 2 0 0 1 0 0 1 1 0 0 8 61 1 1 0 1 1 1 1 1 1 1 1 1 52 2 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 d 1H J 46 | 75 75 m 3H | 73 72 ddq 1H J 10 29 121 | 70 70 ddd 1H J 30 83 101 | 69 68 dd 1H J 46 83 | 38 36 m 5H | 36 35 m 2H | 35 34 ddd 1H J 42 68 121 | 13 12 d 3H J 88 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(C)c(-c3cccnc3)c1)CC2 | ir: 2 3 3 8 2 3 5 5 6 3 2 1 1 1 2 3 2 2 4 4 3 2 1 2 2 2 8 2 2 3 9 5 10 15 15 6 2 6 6 10 11 31 28 6 4 2 6 4 3 2 3 3 6 18 38 21 5 0 3 2 2 3 13 12 7 7 13 12 23 3 7 8 3 2 3 1 1 2 3 4 9 3 1 1 1 1 1 1 1 1 3 5 7 7 6 10 17 6 1 3 4 35 17 3 0 1 4 11 2 6 11 17 47 4 5 4 4 4 3 4 15 8 2 5 3 2 2 2 3 4 3 2 0 1 2 1 1 2 9 6 8 2 2 2 3 66 3 7 43 16 30 20 53 100 45 11 3 3 7 20 3 2 12 35 2 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 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 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 3 1 2 2 2 2 4 14 16 16 29 98 30 8 9 7 3 0 2 3 2 2 2 2 1 1 1 2 2 2 3 3 4 2 9 21 22 32 20 16 3 2 6 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 88 88 d 1H J 19 | 87 86 dd 1H J 16 48 | 85 84 s 1H | 78 77 dt 1H J 19 84 | 77 76 d 1H J 21 | 76 75 dd 1H J 21 78 | 74 73 dd 1H J 47 82 | 73 73 s 1H | 72 72 dq 1H J 9 78 | 70 70 s 1H | 41 40 m 2H | 32 30 m 2H | 25 24 d 3H J 10 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CN1CCOCC1)OCCOC(=O)c1cc2occc2[nH]1 | ir: 8 5 2 3 4 9 2 1 4 2 2 4 1 2 1 3 2 2 11 8 2 8 15 43 62 16 18 11 39 14 3 2 6 4 9 6 3 14 2 2 3 6 2 4 5 5 13 12 21 7 7 6 5 7 2 3 4 3 2 1 1 3 2 2 3 28 15 3 5 7 3 2 3 31 6 4 5 13 2 2 9 15 7 16 5 3 4 7 2 0 1 2 4 5 10 10 7 5 18 11 4 8 7 15 20 5 100 3 4 2 1 3 3 7 3 18 21 7 2 8 8 2 3 3 4 5 5 22 10 12 3 2 1 2 2 2 1 1 10 2 2 3 2 7 18 64 10 5 39 10 6 1 1 1 1 1 1 1 4 6 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 2 1 6 1 2 1 1 1 2 2 6 14 8 7 3 9 20 8 9 2 2 1 1 0 0 1 1 0 0 0 0 0 0 0 0 2 2 1 1 2 6 49 3 2 1 2 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 s 1H | 70 70 s 1H | 67 67 s 1H | 46 45 t 2H J 51 | 45 44 t 2H J 51 | 37 36 m 4H | 34 34 s 2H | 27 26 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C(=Cc1ccc(Cl)cc1Cl)C(N)=O | ir: 5 4 1 4 6 4 7 7 8 3 3 9 11 4 36 24 18 15 12 22 14 4 9 11 24 23 16 20 15 5 4 4 5 3 3 5 4 1 2 8 4 1 2 6 8 8 14 18 45 100 69 6 7 8 16 14 10 3 2 5 2 0 3 5 4 3 22 13 6 2 5 4 10 6 5 3 2 3 8 11 6 2 9 6 3 5 5 4 1 2 3 3 1 2 7 7 3 6 13 2 2 3 5 4 1 2 3 2 1 2 4 3 2 4 6 9 1 3 6 11 9 7 6 4 3 11 17 7 5 3 4 2 1 3 3 2 3 7 4 3 2 5 8 15 17 13 11 13 37 17 4 9 5 5 4 2 4 35 52 83 22 3 6 5 11 15 5 2 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 3 1 1 3 3 1 1 2 3 1 2 3 3 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 2 3 2 1 2 3 2 1 2 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 3 2 2 2 3 2 1 2 3 2 2 2 4 4 5 11 8 14 17 41 33 18 10 7 7 3 2 4 3 2 2 3 3 2 1 2 3 8 34 12 5 2 1 2 3 2 2 3 3 2 18 64 38 5 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 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 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1; 1HNMR: 80 80 s 1H | 77 76 m 4H | 75 74 dd 1H J 20 90 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCCCCOc1ccccc1-c1ccccc1 | ir: 0 0 0 0 1 1 0 0 0 1 1 0 0 0 1 2 1 0 0 0 0 0 1 1 0 1 0 0 1 3 8 5 1 1 2 8 4 6 9 9 7 79 12 30 3 2 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 2 2 3 5 2 6 10 12 13 8 2 1 2 1 0 1 3 3 2 1 1 0 1 0 0 0 0 1 1 1 1 1 0 1 3 1 1 2 4 10 10 11 7 6 5 4 4 5 6 4 5 3 8 9 5 4 2 1 1 1 1 1 1 1 1 1 2 4 56 7 9 26 2 9 17 3 2 5 13 2 4 6 21 4 3 11 1 2 5 1 1 3 0 0 1 3 3 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 1 1 0 1 2 1 3 7 7 4 1 3 3 4 5 8 22 32 13 25 100 60 10 7 1 4 2 2 0 1 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 2H | 75 74 td 3H J 10 76 | 74 73 m 2H | 72 71 td 1H J 11 76 | 70 70 dd 1H J 12 79 | 40 40 t 2H J 61 | 18 18 tt 2H J 60 74 | 15 14 p 2H J 73 | 13 12 m 4H | 13 12 s 17H | 13 12 s 3H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC1CC2(C)CCC1C(C)(C)N2 | ir: 4 3 0 3 8 7 9 6 5 5 3 5 6 2 16 6 3 2 2 3 6 7 18 9 3 1 1 6 3 2 2 3 3 2 5 19 32 15 29 100 53 9 16 18 3 2 2 4 3 3 4 6 4 0 2 4 3 1 5 4 2 2 3 4 4 4 6 7 4 2 3 4 3 1 2 2 2 2 8 9 2 1 2 3 2 3 18 12 6 4 7 3 2 3 5 3 2 3 10 8 68 16 16 16 13 7 8 5 2 3 2 5 4 7 5 5 9 17 35 35 17 27 9 29 20 18 15 10 9 9 7 15 14 60 32 20 8 5 5 2 3 4 3 6 20 48 5 1 1 3 2 1 1 3 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 3 3 2 3 6 4 3 4 7 4 3 5 6 6 7 9 14 19 25 5 3 3 2 3 4 2 2 2 3 3 3 3 4 4 3 4 5 6 7 66 46 76 6 5 3 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1; 1HNMR: 52 51 dt 1H J 35 62 | 22 21 dd 1H J 34 138 | 21 20 s 2H | 20 18 m 5H | 16 15 m 2H | 14 13 d 3H J 14 | 13 13 d 3H J 14 | 12 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1=CC2N=C(N(C)C(C)C)C(c3cc4cc(OC)ccc4o3)=NC2C=C1 | ir: 4 13 26 13 20 32 22 6 5 12 7 8 12 5 5 4 7 10 23 8 1 6 16 5 7 5 5 10 31 23 8 1 2 4 5 4 3 4 2 1 2 4 14 3 2 9 11 11 4 4 3 1 5 9 35 7 4 7 7 4 4 5 4 13 6 5 18 17 36 8 4 2 3 5 8 7 4 7 7 7 6 6 21 4 11 5 6 3 4 5 3 3 3 4 4 27 20 5 3 11 24 14 8 9 35 28 5 5 14 7 3 14 48 17 2 10 9 7 9 6 9 6 0 16 6 17 20 10 25 14 13 10 5 14 8 4 4 2 2 18 20 6 12 8 4 15 82 41 100 9 18 16 9 4 5 7 6 0 1 2 2 0 1 8 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 3 5 1 2 2 2 1 1 4 4 3 5 6 11 13 23 21 37 40 37 27 9 12 4 4 2 1 2 2 2 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 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 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 76 75 d 1H J 84 | 73 73 d 1H J 22 | 72 71 m 1H | 71 71 dd 1H J 24 84 | 71 70 t 1H J 22 | 69 68 dt 1H J 22 85 | 66 65 ddd 1H J 20 79 98 | 45 44 ddt 1H J 19 79 87 | 44 44 tdd 1H J 10 19 86 | 41 40 dtq 1H J 15 70 139 | 38 38 s 2H | 37 37 s 2H | 30 30 d 3H J 14 | 13 12 dd 6H J 27 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(C=O)nnc1-c1cc(F)cc(F)c1 | ir: 2 4 1 2 1 2 6 21 3 2 0 2 3 2 1 2 4 11 2 4 3 2 3 21 2 2 1 22 3 1 1 2 3 11 0 30 0 3 1 1 1 1 2 2 3 21 2 1 1 1 1 1 1 1 1 1 4 9 5 2 1 1 1 2 2 8 48 71 43 6 9 5 4 2 3 2 2 1 1 4 1 0 1 1 1 1 1 2 2 12 2 2 1 1 2 4 7 1 1 1 1 3 5 3 2 3 8 4 2 3 1 1 2 1 1 2 2 4 4 3 1 3 2 2 3 38 12 3 9 8 3 1 1 1 6 8 100 5 2 1 1 2 1 0 0 9 22 3 2 2 2 1 1 2 1 2 7 2 24 3 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 3 3 1 1 1 1 1 0 1 2 2 1 3 5 5 10 22 83 51 23 4 3 3 1 1 3 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 97 97 s 1H | 75 74 m 2H | 69 69 tt 1H J 22 121 | 40 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2nc(N)nc(S(C)=O)c2C#N)o1 | ir: 7 10 8 5 4 5 4 5 6 5 7 8 3 10 10 5 13 8 7 8 9 7 9 4 3 5 4 7 18 17 19 11 13 9 10 2 5 5 3 3 3 6 2 6 35 34 25 3 3 4 4 3 3 3 6 5 12 10 5 4 3 4 2 1 2 6 4 3 7 7 6 6 4 6 3 4 3 3 2 2 2 2 2 2 3 2 3 2 5 2 2 13 11 4 1 2 3 3 2 2 3 2 1 2 3 2 2 2 3 8 5 2 6 3 1 3 3 5 6 5 7 4 1 3 3 1 2 7 4 3 8 4 3 2 2 3 3 2 2 4 3 3 4 7 11 8 12 72 49 100 16 16 6 3 4 4 8 2 2 2 2 1 2 2 2 2 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 0 14 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 8 14 6 3 5 5 8 13 2 3 3 3 1 2 2 2 2 2 2 3 2 4 13 20 8 4 3 2 2 2 2 2 2 3 9 45 7 3 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 71 71 d 1H J 57 | 68 68 s 2H | 65 64 dq 1H J 8 57 | 30 29 s 3H | 24 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(I)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 | ir: 5 4 3 3 4 4 3 2 4 4 4 6 7 7 4 2 5 3 2 3 5 2 2 2 11 24 20 30 6 4 2 8 9 3 1 2 2 2 1 2 4 2 10 33 2 1 2 3 11 9 5 10 3 0 8 42 73 8 5 3 3 10 13 9 5 8 4 3 15 63 19 16 6 2 2 2 1 1 2 2 3 2 10 10 9 10 11 8 9 4 2 3 5 12 9 66 39 8 30 100 49 99 54 15 5 3 1 2 3 9 4 5 5 9 5 5 11 33 36 7 3 6 3 3 7 4 6 3 3 4 6 6 5 3 3 18 33 8 3 1 1 2 2 1 3 4 8 19 39 13 3 23 15 5 8 51 30 3 9 76 8 5 3 0 1 2 1 1 2 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 2 2 3 5 3 4 3 3 5 5 6 19 30 11 20 21 82 4 13 6 6 1 3 3 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 dt 1H J 9 19 | 76 76 d 1H J 22 | 72 72 dt 2H J 9 84 | 72 71 m 2H | 47 47 t 2H J 9 | 44 44 d 2H J 10 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C=O)c1C(=O)O | ir: 2 2 2 2 2 2 2 1 1 2 2 4 13 4 2 5 3 4 4 3 10 8 19 71 17 2 1 3 2 2 2 2 2 1 1 3 4 2 3 2 2 3 3 2 2 1 15 1 2 2 2 1 2 2 2 1 1 2 1 1 2 2 6 4 2 2 2 1 2 3 2 2 3 3 2 1 4 7 100 9 1 1 6 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 13 2 2 2 1 2 2 2 2 9 4 17 9 2 2 2 2 3 2 2 1 2 2 1 1 2 2 1 1 2 2 2 10 2 2 2 2 2 2 5 34 2 3 2 21 3 34 8 4 2 2 2 2 2 3 2 2 2 2 3 4 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 2 2 1 1 2 2 2 2 2 2 3 2 2 3 14 6 4 2 1 2 2 1 0 17 10 4 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 m 1H | 75 74 m 1H | 73 73 dt 1H J 8 79 | 25 25 d 4H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(CBr)cc2)cc1 | ir: 2 2 2 6 1 1 1 2 1 2 2 1 2 1 1 1 0 1 1 0 0 1 1 1 1 3 1 1 1 1 2 0 2 1 2 5 2 2 1 0 1 2 1 0 0 1 1 0 0 1 1 0 2 3 2 22 14 6 6 5 1 1 1 2 2 3 7 3 4 18 3 7 3 2 1 1 1 1 0 1 0 0 0 0 1 1 1 5 2 1 3 1 1 1 0 3 2 4 1 1 13 11 1 1 2 1 1 2 1 1 0 3 1 1 0 2 1 1 2 1 1 1 0 3 7 1 2 2 1 4 1 1 1 0 0 1 1 0 0 1 1 0 3 5 5 1 1 5 20 3 1 3 5 0 1 12 8 2 1 1 3 2 1 1 0 8 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 1 1 1 1 2 4 5 20 100 11 10 2 1 2 2 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 s 1H | 76 75 m 2H | 73 73 dt 2H J 9 83 | 70 70 m 2H | 69 68 m 2H | 68 67 d 2H J 22 | 64 64 t 1H J 22 | 45 45 d 2H J 9 | 38 38 s 5H | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ncnc1COc1nn2c(-c3cc(CO)on3)nncc2c1C(C)(C)C | ir: 3 2 4 4 7 9 5 5 6 7 18 4 4 3 1 7 3 3 3 2 4 1 2 3 3 3 1 3 2 1 4 3 3 2 3 12 40 13 12 31 20 12 9 7 6 19 10 3 4 8 7 4 3 4 5 6 10 10 9 12 16 21 15 41 10 11 10 10 5 8 19 6 7 6 8 12 5 7 13 14 3 6 5 11 10 22 88 82 41 51 20 20 9 10 14 8 2 13 17 43 18 12 8 22 11 16 9 9 4 7 21 15 16 5 5 7 7 19 15 34 7 53 18 30 10 9 22 31 47 34 26 16 56 20 10 5 5 17 19 13 31 6 5 3 2 2 3 1 1 3 13 5 6 3 2 1 0 2 1 0 1 6 1 1 1 1 4 6 2 3 1 0 1 2 1 1 1 3 3 5 4 2 1 1 1 2 1 1 2 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 2 1 1 1 1 2 1 0 1 2 1 1 1 2 1 1 3 2 1 1 3 2 2 2 4 3 10 10 20 15 12 17 15 12 8 13 19 12 16 29 61 98 78 69 61 71 45 47 33 31 19 34 100 29 14 11 7 6 3 4 3 2 2 2 3 2 2 4 3 2 2 2 1 1 1 2 2 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 84 84 s 1H | 77 77 s 1H | 72 72 t 1H J 9 | 51 51 s 2H | 48 48 dd 2H J 8 61 | 40 40 t 1H J 61 | 39 39 s 3H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccncc1 | ir: 1 2 2 2 1 2 8 4 4 14 11 2 1 3 4 2 4 23 4 2 1 3 3 1 1 2 2 3 18 21 32 6 4 3 9 2 7 4 5 2 2 3 6 16 9 28 12 3 4 7 48 19 4 4 3 2 2 4 3 2 4 2 3 14 5 2 1 1 2 2 4 6 11 9 4 25 4 3 3 2 2 20 3 5 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 6 2 26 2 2 1 1 1 1 1 2 4 7 8 3 2 2 13 2 2 2 2 1 14 3 2 1 7 2 2 1 0 7 40 100 11 72 23 10 8 16 48 73 12 3 14 7 2 2 2 1 4 5 5 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 3 4 2 10 23 25 50 55 6 6 4 2 1 1 1 1 1 1 1 1 2 2 2 3 3 5 2 2 2 3 5 42 7 2 1 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 m 2H | 79 79 m 2H | 78 78 dd 1H J 13 84 | 74 73 m 2H | 73 72 ddd 1H J 16 71 86 | 52 51 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC1CC2CC(N(CC(=O)N3CCCC3C#N)C(=O)OC(C)(C)C)CC2C1 | ir: 2 12 27 13 13 6 6 7 11 14 21 13 4 6 7 15 4 9 21 22 2 6 6 2 1 7 5 4 4 5 8 6 4 18 5 5 4 3 3 6 5 9 4 3 3 5 4 2 3 5 6 3 3 4 3 2 4 6 5 4 15 11 5 1 4 9 7 6 4 5 4 3 4 5 11 5 4 5 4 2 3 5 1 1 3 3 1 2 4 5 7 6 7 12 1 2 3 4 4 8 17 23 14 14 20 24 14 9 5 5 4 8 12 5 3 13 19 11 7 19 13 13 21 38 23 12 15 15 51 100 18 15 4 3 7 14 9 8 5 3 9 3 3 6 46 12 4 24 30 4 23 41 4 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 4 2 0 3 16 2 3 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 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 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 3 2 2 3 2 1 2 3 3 3 4 3 7 6 4 7 7 5 9 7 10 8 12 15 12 22 56 22 8 4 4 4 3 2 2 3 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 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 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: 50 50 p 1H J 53 | 47 46 t 1H J 41 | 40 39 s 2H | 37 36 m 2H | 36 35 ddd 1H J 18 41 114 | 22 21 m 1H | 21 19 m 5H | 20 20 s 3H | 19 19 m 3H | 19 18 m 4H | 16 16 m 2H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2 | ir: 1 1 4 2 2 2 1 1 2 2 3 3 2 3 3 3 2 4 4 1 2 4 4 5 2 2 5 5 7 9 5 12 6 4 1 2 1 4 5 18 100 9 8 5 3 4 5 5 6 5 2 2 9 7 6 4 11 2 5 4 3 5 5 4 5 4 4 14 4 14 14 5 6 4 5 7 6 6 2 2 3 4 1 1 2 1 3 8 5 3 4 2 6 18 6 2 1 3 3 1 3 4 3 6 6 3 2 3 3 4 6 6 7 5 0 1 4 6 4 6 11 5 7 5 3 7 5 4 9 3 2 3 6 10 6 4 6 8 11 2 4 6 20 72 5 21 38 2 5 7 26 15 3 8 4 4 1 1 1 1 1 2 4 3 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 0 1 0 0 1 0 0 0 0 1 1 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 1 1 1 1 0 1 1 0 0 1 0 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 3 3 3 9 6 1 11 6 9 13 19 65 26 17 5 4 5 3 3 2 2 1 1 1 1 1 2 1 1 2 2 3 2 2 9 12 14 3 2 2 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 2H | 73 72 d 1H J 90 | 70 70 m 2H | 70 69 m 3H | 60 59 ddt 1H J 74 97 172 | 52 51 dq 1H J 17 97 | 51 50 m 1H | 42 42 m 1H | 40 39 m 2H | 39 38 m 2H | 37 37 m 1H | 34 33 m 2H | 31 30 ddd 1H J 8 40 150 | 29 28 dddd 1H J 7 59 86 145 | 28 27 m 2H | 21 20 m 1H | 21 20 ddd 1H J 20 35 47 | 20 20 dddd 1H J 17 33 45 62 | 20 19 m 1H | 18 17 ddt 2H J 61 86 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)OC12CC3(O)CC(O)(C1)CC(C(=O)O)(C3)C2 | ir: 7 6 10 8 6 5 3 6 4 5 8 6 8 11 10 15 17 14 43 42 19 61 48 23 40 23 4 5 6 1 3 5 5 2 9 24 20 3 2 4 3 1 4 6 4 2 5 5 3 1 2 3 3 2 4 9 5 0 3 5 2 1 3 5 5 2 3 6 6 2 12 10 11 26 100 43 61 66 63 27 29 15 23 10 11 6 10 20 22 34 15 9 11 10 10 5 10 10 3 5 12 6 6 7 5 10 10 5 6 8 5 8 30 29 7 6 4 3 3 2 2 3 4 3 28 12 11 5 9 9 14 26 39 16 9 9 9 5 16 48 14 14 22 6 18 22 33 15 14 4 3 2 3 3 2 1 2 4 4 2 2 2 2 1 1 2 2 1 1 2 1 1 2 2 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 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 1 2 2 1 2 3 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 2 2 3 4 4 8 5 16 10 5 6 23 8 6 11 30 25 15 10 5 4 6 5 7 6 18 29 31 69 61 6 5 3 3 3 2 1 2 3 2 2 2 2 2 2 2 2 2 1 3 2 1 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 61 61 m 2H | 60 59 dd 1H J 60 75 | 41 40 s 2H | 25 25 s 2H | 23 22 dd 4H J 49 140 | 21 20 m 6H | 18 18 d 1H J 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccc(F)cc1F)c1cnc(C(=O)O)c(OCc2ccccc2)c1O | ir: 2 3 1 2 2 4 0 4 8 4 5 5 4 3 3 2 2 3 4 4 14 6 9 6 4 2 3 3 6 6 3 7 5 3 2 1 1 3 3 1 18 2 1 2 11 6 5 2 1 2 1 2 1 2 7 7 5 4 1 1 1 1 1 2 1 1 2 4 1 1 1 2 2 1 1 2 2 1 5 3 3 3 1 5 10 8 1 2 1 2 1 1 2 2 2 4 2 2 1 1 1 2 1 1 1 1 1 1 7 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 1 2 14 2 2 1 3 2 1 1 1 5 1 1 1 1 1 2 7 4 3 5 8 26 5 6 5 2 9 1 1 6 3 1 1 2 13 3 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 0 1 1 2 2 6 9 9 4 2 1 1 2 1 2 100 14 4 2 1 1 1 1 1 1 1 2 2 1 2 4 2 7 12 5 3 1 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 87 s 1H | 85 84 m 1H | 74 73 m 7H | 70 68 m 2H | 52 51 t 2H J 9 | 47 46 ddd 2H J 7 35 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC1(NC(=O)OCc2ccccc2)CCCOC1)OCC(=O)c1ccc(OC(F)(F)F)cc1 | ir: 26 17 10 7 8 8 8 7 8 8 7 4 6 9 14 4 3 3 7 14 11 9 7 2 9 18 20 9 29 40 25 52 57 58 32 28 19 24 17 32 49 17 14 12 7 8 14 11 7 8 4 4 7 27 7 13 32 8 6 3 5 8 3 2 6 12 21 15 7 28 8 3 3 4 24 4 2 1 4 2 1 1 1 1 1 5 11 4 27 14 3 5 6 9 14 18 8 26 84 87 83 62 39 10 6 5 3 3 4 10 7 9 5 3 3 2 4 2 7 4 36 19 20 16 19 17 17 8 13 18 6 5 6 5 9 11 5 6 2 2 5 7 63 27 50 33 26 10 5 41 27 29 11 3 2 3 2 1 1 2 1 1 3 17 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 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 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 0 3 4 6 8 8 8 8 2 3 4 7 4 18 70 47 100 27 20 4 7 3 1 2 3 3 0 1 1 0 0 1 1 1 0 1 1 1 2 8 37 23 11 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1; 1HNMR: 74 73 t 5H J 34 | 73 72 m 5H | 54 54 s 2H | 54 53 s 1H | 50 50 s 2H | 39 39 d 1H J 119 | 37 36 m 1H | 36 35 m 2H | 29 29 s 0H | 27 26 s 0H | 21 20 ddd 1H J 58 84 141 | 19 17 m 2H | 17 15 ddtd 1H J 37 59 84 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOS(=O)(=O)C=Cc1ccc(Cl)s1 | ir: 5 3 3 4 2 16 3 11 4 6 4 3 1 0 1 1 1 0 0 1 1 1 1 2 2 1 0 0 1 0 1 1 4 5 9 2 1 1 1 1 2 3 6 1 1 1 0 0 1 2 8 3 1 1 1 3 2 1 36 7 2 2 1 4 4 1 1 4 21 4 2 2 3 9 12 12 2 3 1 2 23 10 1 2 3 9 50 10 1 0 1 1 0 0 1 1 1 1 1 1 3 1 1 1 1 1 0 0 0 11 0 1 8 3 2 1 1 1 1 1 0 1 1 7 25 2 2 1 2 2 1 1 0 1 1 1 0 0 1 0 0 1 1 2 1 5 2 0 0 1 23 5 1 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 1 0 1 8 11 100 2 0 2 5 4 5 18 2 1 1 1 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 7 176 | 73 72 m 1H | 70 69 d 1H J 68 | 67 67 d 1H J 174 | 42 41 q 2H J 70 | 14 13 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)Oc1ccc(OCCSC(=O)N(C)C)cc1 | ir: 5 13 9 53 18 6 6 4 2 4 5 2 3 2 3 2 0 2 2 1 0 1 2 0 0 1 1 1 0 1 2 1 1 2 2 4 5 2 1 1 2 6 5 4 5 1 1 1 1 3 2 2 9 11 9 51 22 8 3 1 2 4 2 5 4 2 3 5 4 7 7 2 3 2 2 5 5 7 4 10 5 6 2 1 2 2 2 3 5 5 1 2 6 1 1 2 1 1 1 1 2 3 1 4 5 6 6 3 5 3 1 3 6 34 8 7 8 5 5 11 7 3 5 3 4 3 2 6 8 3 2 3 3 4 1 2 2 1 0 2 2 2 1 4 100 4 7 9 46 6 9 4 18 4 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 2 2 2 2 2 3 2 3 3 1 3 5 8 23 16 11 16 17 55 15 4 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 1 0 0 1 1 0 1 1; 1HNMR: 68 68 s 4H | 42 41 m 3H | 33 32 t 2H J 52 | 30 30 s 5H | 18 17 dqd 1H J 48 79 128 | 16 15 dqd 1H J 49 80 128 | 13 12 d 3H J 64 | 10 9 td 3H J 15 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | ir: 1 2 2 4 3 1 1 1 1 1 1 7 3 1 0 0 0 0 0 0 0 1 2 1 0 1 1 1 1 1 7 15 1 2 1 1 1 1 10 5 21 11 2 2 1 1 3 2 1 2 4 2 2 1 2 2 1 1 4 1 0 1 1 2 1 6 1 0 9 4 1 1 1 1 1 1 1 1 5 1 1 1 0 3 4 8 1 1 2 16 6 1 1 1 1 1 1 4 1 3 3 1 2 5 2 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 36 2 3 1 1 1 1 6 13 5 2 2 1 2 6 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 2 3 2 5 100 20 10 2 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 96 dt 1H J 10 62 | 73 72 m 8H | 73 73 s 7H | 39 39 td 1H J 61 71 | 39 38 d 2H J 123 | 37 37 d 2H J 123 | 32 31 ddq 1H J 10 72 128 | 29 28 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC2CCCCC2C1c1cccc(Cl)c1 | ir: 10 7 2 6 9 6 1 4 8 3 0 4 7 4 4 5 7 3 4 6 10 7 4 6 6 2 2 7 9 4 6 19 18 5 4 7 10 4 5 7 6 2 3 7 7 2 18 52 35 3 9 15 6 0 5 8 6 1 7 10 6 1 5 8 4 2 21 17 20 12 10 8 3 1 9 9 3 4 10 11 8 8 8 6 3 4 12 36 3 3 7 7 6 21 17 7 13 25 10 10 1 4 8 7 8 8 15 37 18 12 12 11 49 15 15 21 15 10 16 10 3 6 10 10 19 14 12 7 3 6 8 5 3 5 6 3 3 6 8 8 100 33 10 7 28 40 25 2 3 6 6 5 7 11 18 26 4 9 5 2 7 7 5 1 4 7 4 1 3 7 4 0 4 7 4 1 4 7 3 1 4 6 3 1 4 6 3 1 5 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 5 5 2 3 6 5 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 0 4 7 4 1 4 7 3 1 4 6 3 1 4 6 3 1 4 6 3 1 5 6 3 2 5 5 2 2 5 5 2 2 5 5 2 3 6 5 2 3 6 5 2 3 6 5 2 9 9 8 4 7 19 8 15 13 12 23 4 24 59 81 12 6 7 5 4 5 7 4 2 5 6 3 2 4 6 3 2 4 5 3 2 5 5 2 2 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 6 4 1; 1HNMR: 74 74 m 1H | 74 73 m 1H | 73 73 ddd 1H J 12 21 77 | 73 72 ddt 1H J 10 21 84 | 46 45 dt 1H J 36 51 | 36 36 dd 1H J 10 84 | 29 29 dq 1H J 52 84 | 19 18 m 2H | 18 14 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(Cc1cc(Br)ccc1OCC1CC1)c1ccc(C#N)cn1 | ir: 0 5 8 12 7 6 8 4 5 5 9 4 3 6 8 4 2 5 5 4 3 5 7 7 5 5 7 6 4 7 7 3 3 8 8 8 14 21 49 31 12 16 10 2 5 6 4 1 5 7 4 5 10 37 31 10 5 7 5 5 4 7 4 1 4 13 7 5 15 11 9 3 6 7 12 8 5 6 3 3 5 7 12 6 9 21 10 5 6 7 3 4 6 6 4 6 8 10 4 7 13 5 6 5 7 6 3 3 6 4 2 4 6 5 3 6 7 8 5 8 10 10 5 18 13 6 4 7 5 4 3 8 8 6 2 7 8 11 14 22 32 42 5 22 11 5 14 9 12 28 44 12 16 7 4 6 4 4 5 42 13 6 4 5 4 2 3 5 3 2 3 5 3 1 3 4 3 2 3 4 3 4 34 10 3 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 6 3 5 4 16 8 9 11 12 23 100 46 11 11 10 5 5 4 2 4 4 3 2 4 5 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 88 87 d 1H J 20 | 78 77 dd 1H J 19 74 | 74 74 dd 1H J 23 91 | 73 73 m 1H | 68 68 d 1H J 74 | 68 68 d 1H J 90 | 45 45 d 2H J 9 | 40 39 d 2H J 46 | 36 35 q 2H J 76 | 14 13 m 1H | 14 13 t 3H J 76 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(cc1Cl)C(=O)CCO2 | ir: 0 1 2 3 7 1 2 3 0 1 2 14 27 4 16 3 3 4 1 1 1 9 5 1 0 4 21 28 2 1 1 4 3 1 1 1 1 2 5 11 13 4 2 1 1 1 1 1 2 10 9 0 1 1 2 1 1 1 2 2 1 0 4 25 8 5 21 15 17 19 21 46 34 6 3 1 2 1 1 0 1 1 1 4 2 1 0 1 1 2 3 8 4 100 2 2 3 2 1 1 1 1 1 1 3 8 1 1 2 2 3 6 14 3 1 2 3 5 19 10 4 2 3 50 14 16 11 7 9 2 7 13 3 1 1 13 29 6 1 1 2 0 16 2 1 2 1 1 1 3 3 25 94 44 1 3 2 0 1 2 2 1 3 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 3 3 7 6 8 5 2 2 2 4 7 14 22 8 11 21 22 2 3 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 78 s 1H | 70 70 s 1H | 43 42 m 2H | 31 31 m 2H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c[nH]c(Br)c1C | ir: 2 8 5 2 1 3 3 2 1 2 5 4 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 2 4 10 4 2 1 1 2 1 2 1 2 2 0 4 100 53 10 2 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 2 2 2 4 3 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 5 10 2 2 1 1 2 1 1 1 3 5 1 1 1 1 1 1 2 2 2 2 4 8 4 3 2 2 1 2 2 2 2 2 2 2 3 2 2 1 1 1 1 2 2 1 10 7 22 4 4 12 9 3 7 1 1 2 2 1 1 2 2 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 2 2 1 1 2 1 1 1 2 2 1 1 2 2 4 3 2 2 1 1 2 8 5 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 27 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 98 98 d 1H J 75 | 74 73 d 1H J 75 | 43 43 q 2H J 64 | 26 26 s 2H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(F)c1-c1ccnnc1N(C)C1CC(C)(C)NC(C)(C)C1 | ir: 1 7 12 11 2 7 12 8 4 21 27 10 11 11 17 6 3 19 27 10 9 17 13 7 4 12 17 7 6 10 18 20 31 20 100 65 37 39 17 8 10 17 25 4 9 15 34 94 16 12 9 1 6 12 7 1 7 16 7 0 7 12 7 11 10 26 14 3 9 17 13 6 21 41 13 6 14 14 6 6 16 15 5 3 10 10 5 4 25 39 19 14 18 16 12 12 13 8 3 4 14 11 5 7 11 10 8 10 20 9 0 6 14 7 0 9 14 10 14 28 42 12 7 17 28 30 14 27 18 19 15 15 24 15 46 66 47 59 74 27 22 7 6 11 15 6 12 18 10 12 7 11 8 5 7 13 10 4 11 14 8 2 6 11 7 1 5 11 6 1 6 11 6 1 6 11 5 1 6 10 5 2 7 10 5 2 7 9 4 3 7 9 4 3 8 9 4 3 8 8 3 3 8 8 3 4 9 8 3 4 9 7 2 4 10 7 2 5 10 7 2 5 10 6 1 6 11 6 1 6 11 6 1 6 10 5 2 7 10 5 2 7 9 5 2 7 9 4 3 8 9 4 3 8 8 4 4 8 9 3 4 9 8 3 4 9 7 3 5 9 8 4 9 10 8 4 10 13 9 4 7 15 15 14 29 23 32 55 36 16 9 5 8 10 7 5 10 13 8 6 8 12 9 10 28 37 34 22 32 26 15 6 11 9 5 4 9 9 4 4 9 7 3 4 9 7 3 5 9 7 3 5 9 6 2 5 9 6 2 6 10 6 2 6 10 6 2 6 9 5 2 6 9 5 3 7 9 5 3 7 8 4 3 7 8 4 4 7 8 4 4 8 8 4 4 8 7 3 4 8 7 3 5 8 7 3 5 9 6 3 5 9 6 3 5 9 6 2 6 9; 1HNMR: 89 88 d 1H J 46 | 74 74 dd 1H J 19 45 | 74 72 m 2H | 69 68 dd 1H J 14 76 | 42 41 dtdd 1H J 16 51 66 82 | 40 39 s 3H | 33 32 d 3H J 14 | 20 20 dd 2H J 66 125 | 18 17 dd 2H J 66 124 | 16 16 s 1H | 13 13 s 5H | 12 11 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2nc(Cl)c(=O)[nH]c2cc1F | ir: 4 3 4 3 2 4 8 6 7 4 4 4 2 3 3 2 2 3 4 7 4 3 100 9 6 1 2 4 5 10 20 16 3 3 4 3 3 4 4 3 5 5 3 9 9 2 2 3 2 2 2 3 2 2 2 3 3 3 3 3 2 3 3 3 3 3 9 8 11 5 3 3 3 3 10 4 3 3 3 3 3 6 5 2 3 3 3 3 8 3 3 3 3 5 5 3 3 3 2 4 8 3 2 4 13 9 4 3 2 2 5 3 3 3 3 3 2 3 4 7 3 3 3 7 3 3 3 2 2 3 6 3 2 3 3 2 2 11 3 3 2 3 9 4 2 3 4 12 5 3 3 5 8 6 5 0 3 54 65 7 3 0 2 4 3 2 6 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 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 3 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 3 2 2 2 3 3 3 3 3 6 2 5 4 3 3 3 3 2 3 2 2 2 2 3 3 3 2 4 4 3 4 3 3 4 4 13 16 4 3 4 3 3 3 3 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 81 80 d 1H J 46 | 73 73 d 1H J 121 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)c2cc(OCCCBr)ccc21 | ir: 13 3 1 2 2 2 1 1 2 2 2 2 2 2 1 3 4 2 2 2 3 1 1 2 4 4 4 3 3 0 0 5 6 3 67 69 1 9 4 1 1 4 3 1 6 3 2 0 2 3 4 1 2 3 3 9 4 4 9 2 2 3 2 2 3 3 2 4 7 6 2 2 4 9 5 4 3 2 1 2 5 2 1 2 2 2 2 2 2 2 1 2 3 2 1 2 2 2 1 5 3 2 1 2 3 2 2 3 3 2 2 6 4 3 2 2 5 14 21 45 4 2 4 3 3 2 1 2 3 4 2 2 2 2 1 2 2 5 18 2 4 5 5 100 35 2 2 2 2 5 11 3 2 2 2 5 2 1 2 5 4 2 2 4 2 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 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 2 2 2 2 2 2 4 5 5 8 23 33 45 9 4 3 3 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 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 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; 1HNMR: 81 81 d 1H J 83 | 80 80 dd 2H J 34 60 | 79 78 dd 2H J 35 60 | 76 75 d 1H J 27 | 70 70 dd 1H J 27 84 | 41 41 t 2H J 54 | 36 36 t 2H J 50 | 25 24 p 2H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3)CC2)cc1 | ir: 1 3 3 2 2 2 3 1 1 3 2 2 1 5 3 5 7 3 4 1 2 2 2 1 11 3 3 1 1 3 4 3 1 4 2 1 1 2 2 0 0 2 1 2 3 9 5 1 2 4 5 8 27 48 54 43 37 32 30 95 61 12 14 20 7 2 3 3 4 2 12 5 24 5 4 1 2 2 2 3 2 11 10 3 4 12 15 14 5 8 7 6 9 4 13 11 7 8 7 10 2 10 2 5 21 14 3 2 3 2 1 2 3 2 3 2 3 1 1 1 2 5 5 9 5 3 2 2 1 1 1 1 1 1 1 1 1 1 2 4 8 17 63 23 7 2 3 6 19 17 46 65 23 36 14 4 2 3 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 3 4 2 7 18 34 58 26 4 4 7 10 3 2 3 15 100 18 6 3 3 7 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 96 96 s 1H | 86 86 s 1H | 73 73 m 2H | 69 69 m 5H | 69 68 m 2H | 38 38 s 3H | 33 33 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C1(Cc2ccccc2)CCN(Cc2ccccc2)CC1 | ir: 3 3 2 4 4 2 5 15 15 8 3 3 8 4 1 1 1 2 7 4 1 7 4 3 3 8 2 2 2 5 2 17 6 10 4 6 7 21 20 17 22 41 14 4 5 2 3 3 9 3 2 1 1 1 2 1 3 7 6 3 2 1 4 2 2 1 18 19 25 33 1 1 3 2 3 1 11 7 11 13 8 11 19 14 10 6 5 4 14 17 16 5 3 4 2 8 9 13 19 11 14 12 8 3 2 1 1 1 1 2 0 4 5 4 5 7 5 5 4 4 5 3 4 4 3 4 6 7 3 12 4 10 6 9 21 60 14 17 6 4 6 6 12 23 51 9 5 4 2 2 2 13 25 4 2 2 1 1 0 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 2 3 5 2 4 4 1 1 3 4 8 22 30 51 100 76 16 10 8 4 0 4 2 2 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 11H | 35 35 d 2H J 8 | 29 28 t 2H J 8 | 28 27 ddd 2H J 29 57 123 | 26 25 ddd 2H J 28 56 121 | 23 23 s 5H | 20 19 ddd 2H J 29 57 119 | 17 17 ddd 2H J 29 56 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c(=O)c2c(o1)C(c1cc(F)cc(F)c1)CC2 | ir: 5 5 5 5 5 6 5 5 5 5 6 5 5 6 5 6 6 6 5 5 5 5 6 5 5 6 9 11 7 5 6 8 6 6 6 7 6 5 5 6 6 5 5 6 6 6 6 6 6 6 6 6 7 15 17 15 6 6 7 6 6 6 6 7 12 19 15 11 7 7 6 6 5 6 6 5 5 5 5 5 5 5 5 6 6 5 6 5 5 6 6 6 9 6 7 6 7 5 6 6 5 5 6 6 5 6 14 6 8 8 7 6 9 6 6 7 8 7 7 6 6 6 6 6 5 9 6 6 5 6 6 5 5 6 6 5 7 6 6 7 12 6 6 5 5 6 6 5 5 6 12 12 5 7 6 3 5 9 10 5 5 30 100 24 8 0 5 9 6 3 5 8 5 4 6 7 5 4 6 7 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 6 6 6 6 6 9 10 7 10 10 10 9 6 6 6 6 5 5 6 6 5 6 6 6 5 5 6 6 5 5 6 8 10 13 23 7 6 6 6 5 6 6 6 6 7 6 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6; 1HNMR: 89 89 s 1H | 70 69 m 3H | 39 38 tq 1H J 9 55 | 26 25 dddd 1H J 10 53 71 148 | 25 24 dddd 1H J 11 53 71 148 | 22 21 ddt 1H J 54 71 125 | 19 18 ddt 1H J 54 71 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cn(C(CC(C)C(F)(F)F)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N | ir: 10 8 8 5 2 4 5 4 4 7 12 8 6 20 4 1 2 3 5 2 1 2 4 8 3 14 8 14 3 4 4 1 7 9 5 2 9 5 3 16 7 61 15 15 12 4 4 0 7 4 2 1 2 6 13 58 4 4 3 8 5 10 12 10 21 14 17 46 38 32 6 5 3 7 3 4 30 6 5 2 3 3 4 1 3 5 7 2 4 3 8 3 3 5 6 7 8 7 16 25 14 7 19 4 8 6 3 5 8 11 13 17 37 27 33 8 18 14 4 10 17 13 6 10 10 5 10 9 11 33 15 11 6 3 2 3 6 4 45 17 23 25 6 10 13 7 46 5 5 100 5 5 11 17 2 18 16 2 3 8 3 1 2 2 3 35 1 2 2 1 2 2 2 1 2 2 2 1 2 3 1 2 26 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 2 1 2 2 2 2 5 5 3 5 3 4 5 6 8 4 11 7 8 12 21 29 39 53 42 19 52 25 10 4 5 2 2 3 3 2 2 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 78 77 d 1H J 85 | 77 77 d 1H J 25 | 74 74 dd 1H J 25 85 | 70 69 d 1H J 18 | 68 68 s 1H | 52 51 td 1H J 18 112 | 38 38 s 3H | 25 24 dddd 1H J 32 66 97 162 | 21 20 m 1H | 19 18 m 1H | 14 14 s 8H | 11 10 dq 4H J 36 95 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(Cl)n2c(C(C)C)nnc12 | ir: 11 15 11 7 4 8 13 6 4 11 15 31 29 52 21 13 3 9 13 10 5 8 10 4 4 9 10 4 4 9 9 4 5 28 25 22 5 15 9 1 4 11 8 1 4 11 7 1 5 11 7 0 6 12 8 3 6 13 7 5 22 69 28 7 9 12 8 4 9 10 5 2 7 13 8 8 12 13 5 3 9 10 4 3 10 11 5 5 10 8 3 4 10 8 3 4 10 12 5 5 11 8 4 8 12 8 3 9 35 13 8 10 14 10 5 18 15 26 16 37 29 19 33 8 11 6 5 10 14 6 6 8 11 5 6 13 11 5 10 21 12 7 5 70 100 30 8 7 31 5 4 8 8 3 4 23 29 5 5 10 7 5 15 10 6 2 6 10 6 2 6 10 6 2 6 10 5 2 6 9 5 2 7 9 5 3 7 9 5 3 7 9 4 3 7 8 4 3 8 8 4 4 8 8 3 4 8 7 3 4 9 7 3 5 9 7 2 5 9 6 2 5 9 6 2 5 10 6 1 6 10 6 2 6 9 5 2 6 9 5 3 7 9 5 3 7 8 4 3 7 8 4 3 8 8 4 4 8 8 4 4 8 7 3 4 8 7 3 5 10 9 3 5 10 7 3 6 10 8 3 7 11 10 8 21 17 10 7 45 76 13 8 11 9 7 5 8 9 5 4 7 8 5 4 7 8 4 4 7 8 4 4 7 8 4 4 7 7 4 4 8 7 4 5 8 7 3 5 8 6 3 5 8 6 3 5 9 6 3 6 9 6 2 6 9 6 3 6 9 5 3 6 8 5 3 6 8 5 3 7 8 5 4 7 8 4 4 7 7 4 4 7 7 4 4 8 7 4 5 8 7 4 5 8 7 3 5 8 6 3 5 8 6 3 5 9 6 3 6 9; 1HNMR: 83 83 d 1H J 71 | 74 74 d 1H J 71 | 38 38 s 3H | 35 34 dt 1H J 69 139 | 14 14 d 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1ccccc1C(CCCCc1noc(=O)o1)OC=O | ir: 36 9 18 13 9 3 2 6 6 10 14 9 28 13 6 5 7 13 17 6 6 3 5 3 2 2 9 6 12 7 5 9 8 4 4 2 3 8 6 6 11 18 30 34 11 8 4 3 2 3 7 7 3 1 4 2 2 1 10 3 1 2 2 3 12 3 1 4 5 7 20 29 28 11 4 3 3 3 3 2 4 3 4 7 17 77 39 15 10 20 10 5 21 7 5 4 2 2 5 3 3 4 2 7 45 29 7 11 10 8 6 13 14 15 26 15 39 46 15 18 3 21 24 17 4 6 3 4 2 2 5 3 3 5 7 8 50 59 21 9 10 28 71 38 19 5 14 100 30 16 6 2 7 42 4 1 1 3 3 2 2 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 3 4 7 18 4 7 2 6 10 11 7 16 7 23 21 34 26 46 6 10 13 5 6 9 5 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 79 78 d 1H J 18 | 73 72 dd 2H J 19 41 | 72 71 m 2H | 59 57 ddt 1H J 79 101 169 | 57 56 m 1H | 51 50 dq 1H J 18 168 | 50 49 m 1H | 35 33 m 2H | 25 24 t 2H J 78 | 22 20 dtd 1H J 62 85 137 | 19 18 dtd 1H J 63 86 137 | 18 16 m 2H | 16 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1C(=O)Nc2cccc(Cl)c2CC1c1ccc(OC)cc1 | ir: 2 3 3 2 2 2 2 2 3 3 2 3 9 4 5 16 5 6 3 5 12 21 3 4 5 18 6 7 6 3 3 11 12 6 7 100 4 25 5 3 23 6 4 5 4 4 33 13 77 6 2 3 4 0 67 53 38 13 6 4 6 7 4 22 7 16 3 3 4 6 4 2 3 6 6 3 3 3 6 6 4 8 2 2 2 2 2 6 10 6 6 16 3 2 3 3 3 13 3 2 2 3 6 12 3 11 11 15 5 3 3 2 1 3 4 3 3 3 3 10 8 6 3 3 8 3 5 5 15 3 3 4 8 14 32 7 5 4 13 8 6 2 3 3 3 1 3 5 74 31 16 56 43 10 5 17 18 5 9 38 12 5 13 2 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 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 3 2 3 2 3 4 7 3 3 10 4 4 3 16 21 12 27 96 58 7 6 7 3 2 4 4 2 1 2 2 2 1 3 3 2 2 3 3 2 6 14 35 79 7 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 82 82 s 1H | 74 74 dd 1H J 16 79 | 72 71 m 2H | 71 71 m 2H | 69 68 m 2H | 38 38 s 2H | 35 34 m 1H | 33 33 dd 1H J 75 179 | 31 30 dd 1H J 75 179 | 30 29 dtq 1H J 15 57 101 | 18 17 dqd 1H J 57 74 131 | 16 14 dqd 1H J 57 75 132 | 10 9 td 3H J 15 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2c(C)cccc2n1CCC(=O)OC(C)(C)C | ir: 18 7 7 4 1 9 5 9 6 7 13 9 3 3 61 4 0 3 8 10 2 2 2 6 11 16 4 5 10 3 3 1 1 2 6 4 2 1 9 2 2 3 6 7 2 8 11 8 4 2 7 3 2 2 1 1 1 2 1 1 4 7 6 3 2 3 5 2 2 2 2 1 2 4 2 1 2 5 1 1 10 7 1 1 1 1 1 0 2 2 4 19 13 6 10 5 4 5 7 21 11 2 4 3 2 7 5 3 1 3 3 3 1 29 20 10 14 13 6 12 9 11 8 11 14 16 6 10 12 16 9 12 15 6 13 4 4 2 3 15 9 16 14 22 40 49 10 4 5 5 45 6 2 1 1 2 3 13 9 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 4 5 4 4 6 6 3 3 3 4 5 5 6 15 41 23 17 100 29 25 5 2 3 3 2 0 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 74 d 1H J 8 | 73 73 dd 1H J 19 56 | 73 72 m 2H | 47 46 t 2H J 57 | 43 42 q 2H J 64 | 28 27 t 2H J 57 | 26 25 d 3H J 6 | 14 14 s 8H | 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. |
Cn1c(=O)sc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21 | ir: 4 3 2 4 1 2 2 3 12 9 4 4 6 4 10 10 2 3 4 6 14 28 12 10 3 4 2 3 3 2 3 2 2 5 3 3 3 3 3 5 2 2 2 2 3 4 13 5 4 3 3 5 7 74 21 7 8 3 2 2 3 4 3 3 2 4 6 3 5 4 6 2 2 2 2 2 10 42 6 3 6 4 6 4 5 2 3 4 3 4 7 13 3 2 3 2 1 15 10 0 9 3 2 2 3 6 1 2 3 2 4 21 10 9 5 12 3 3 5 3 2 2 3 10 18 5 4 5 14 5 2 2 3 2 3 29 4 2 2 2 6 4 6 2 2 36 1 3 4 2 6 13 8 26 28 4 4 2 2 3 2 11 3 3 6 4 2 2 2 1 2 2 2 1 2 3 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 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 2 3 2 3 2 2 9 8 8 100 11 6 12 3 3 4 2 1 19 42 4 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 87 86 s 1H | 78 77 d 1H J 79 | 76 76 d 1H J 22 | 75 74 ddq 1H J 13 25 94 | 74 72 m 3H | 53 52 m 1H | 34 34 s 3H | 32 31 ddd 1H J 49 68 156 | 31 30 dddd 1H J 18 49 68 157 | 25 24 ddt 1H J 49 70 126 | 22 21 dtd 1H J 50 68 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-c1nnc(C(C(=O)OCc2ccccc2)c2ccccc2)s1 | ir: 6 9 3 14 3 6 6 3 2 4 7 2 2 2 1 1 1 1 1 1 1 3 1 1 1 1 3 2 1 6 7 18 11 11 4 2 2 3 8 25 100 36 23 20 8 6 2 2 1 1 1 2 1 0 1 1 1 1 2 2 4 0 3 3 1 3 15 3 10 11 5 1 3 1 4 4 1 1 3 3 1 1 8 4 1 0 4 8 9 4 2 7 4 3 1 2 2 6 3 5 6 2 3 2 3 4 2 1 0 1 1 1 1 1 1 1 1 1 2 3 2 2 3 4 9 4 2 5 11 6 7 2 1 2 6 29 13 27 4 1 1 3 22 21 51 12 8 2 7 8 4 11 5 2 1 1 1 1 1 13 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 2 3 1 0 2 3 3 4 3 4 10 10 22 63 62 33 6 1 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 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 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: 78 78 dd 1H J 13 82 | 74 73 m 4H | 74 73 m 7H | 73 73 m 1H | 72 72 ddd 1H J 13 75 86 | 70 70 dd 1H J 12 77 | 52 52 m 2H | 49 49 d 1H J 9 | 40 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(C)n(CCN(C)C)c2c(C#N)cnn2c1=O | ir: 15 14 22 18 14 17 18 17 33 18 20 17 16 26 36 39 40 20 16 13 11 13 30 15 9 15 14 10 18 23 14 10 10 18 16 32 39 33 15 11 11 16 17 11 13 17 20 42 51 27 17 20 16 17 13 11 13 14 15 12 14 18 14 23 29 18 27 23 32 26 14 16 22 15 18 11 13 20 19 12 16 29 15 11 14 16 20 36 20 22 13 13 70 20 16 18 18 25 38 23 16 24 14 12 21 13 12 12 15 15 18 39 30 16 15 22 15 22 16 16 22 16 15 15 25 27 17 12 15 12 13 14 16 14 11 14 14 18 12 17 15 12 11 14 14 12 11 13 13 9 10 16 19 0 51 8 12 16 25 37 14 11 11 12 12 10 11 12 11 10 11 12 11 10 11 12 11 11 11 11 11 12 10 100 12 8 12 13 10 9 12 13 10 10 12 12 10 10 12 12 10 10 12 12 10 10 12 12 10 10 12 12 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 13 11 10 11 13 11 10 11 12 11 10 11 12 11 10 12 12 11 10 12 12 10 10 12 12 10 10 12 12 10 10 12 12 10 11 13 12 10 11 14 14 11 14 13 13 11 13 14 12 12 13 19 18 9 24 20 15 11 13 13 12 10 12 12 11 10 12 12 11 10 11 12 11 10 12 12 11 10 12 12 10 10 12 12 10 10 12 12 10 10 12 12 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 12 12 10 10 12 12 10 10 12 12 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12 11 10 11 12; 1HNMR: 84 83 s 1H | 41 41 t 2H J 58 | 29 28 t 2H J 58 | 26 26 qq 2H J 10 70 | 25 24 s 5H | 24 23 t 3H J 10 | 12 11 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cn1cnc2ccc(-c3c(-c4ccccc4)ncn3C3CCCCC3)cc21 | ir: 2 5 4 2 2 4 2 2 2 4 2 1 3 3 0 1 2 2 6 2 5 6 3 2 4 2 1 4 3 6 9 10 13 13 3 7 3 5 28 7 10 17 7 1 6 7 5 9 4 9 5 1 3 9 14 33 5 5 2 6 5 2 2 6 7 2 2 6 29 9 1 1 5 17 4 4 6 4 2 5 9 2 1 1 1 0 0 0 1 3 3 1 3 2 0 3 5 5 8 4 13 14 3 7 2 3 4 14 25 14 14 25 2 14 28 19 18 10 29 14 13 8 6 12 6 12 6 5 3 5 7 3 4 2 1 10 2 6 1 2 3 17 9 7 4 8 6 2 2 2 2 11 10 2 6 7 1 1 1 2 0 1 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 1 2 2 1 2 3 3 4 6 5 9 10 4 8 17 20 10 15 78 73 36 58 100 71 23 3 9 3 2 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 t 1H J 9 | 80 79 d 1H J 20 | 79 79 dd 1H J 21 69 | 78 78 m 2H | 76 76 m 2H | 74 74 m 1H | 73 72 m 2H | 45 44 m 1H | 41 41 dd 2H J 8 56 | 22 20 m 3H | 18 17 ddt 2H J 43 71 126 | 17 16 m 2H | 16 15 m 4H | 10 9 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2cn3c(n2)-c2cnc(Cl)cc2OCC3)n(C(C)C)n1 | ir: 0 9 16 9 2 16 15 9 2 10 16 9 16 30 17 8 3 11 19 17 12 13 15 5 9 29 14 7 6 35 43 11 6 14 12 5 14 74 50 3 7 15 11 2 6 14 14 2 7 19 12 3 12 17 9 3 12 20 11 1 11 18 10 7 11 31 47 17 35 23 14 9 14 15 9 6 15 18 10 7 14 17 16 7 12 12 7 5 12 12 8 9 16 12 5 6 14 10 3 7 14 19 14 7 14 9 3 10 17 24 1 10 22 15 7 23 21 10 0 9 17 12 8 17 22 13 13 15 17 11 34 18 83 33 19 11 43 64 14 44 36 6 5 13 40 41 10 16 12 5 6 14 44 33 22 15 10 6 8 15 13 10 100 40 9 1 7 15 8 1 8 15 8 1 8 14 7 3 8 14 7 3 9 13 7 3 9 13 6 4 10 12 5 4 10 12 5 4 11 11 5 5 11 10 4 5 11 10 4 6 12 10 3 6 12 9 3 7 13 9 3 7 13 8 2 7 14 8 2 8 14 7 2 8 13 7 3 9 13 7 3 9 12 6 4 10 12 6 4 10 11 5 4 10 11 5 5 11 11 5 5 11 10 4 6 12 10 4 8 12 12 5 7 14 11 5 9 14 11 8 9 16 11 19 29 23 24 19 24 17 15 4 10 19 22 14 14 19 8 6 12 12 6 4 10 12 6 4 10 11 6 5 10 10 5 5 11 10 5 6 11 10 4 6 11 9 4 6 12 9 4 7 12 9 3 7 12 8 3 7 12 8 3 8 12 7 3 8 12 7 4 8 12 7 4 9 11 6 4 9 11 6 5 9 11 6 5 10 10 5 5 10 10 5 6 10 10 5 6 11 9 5 6 11 9 4 7 11 9 4 7 11 8 4 7 12 8 3 8 12; 1HNMR: 90 89 s 1H | 76 76 d 1H J 9 | 69 69 s 1H | 48 47 hept 1H J 49 | 44 43 t 2H J 45 | 42 41 td 2H J 9 46 | 24 24 s 2H | 16 16 d 6H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1cccc2cc(-c3ncc(CN4CCSCC4)s3)[nH]c12)S(=O)(=O)c1cccs1 | ir: 4 5 22 16 5 8 8 11 49 28 30 14 14 39 14 10 16 81 28 13 3 5 16 16 17 40 19 14 4 2 4 11 6 3 38 11 100 11 7 1 2 8 4 3 3 8 30 2 19 6 11 1 45 11 2 10 3 1 3 4 3 4 6 15 55 13 4 6 4 4 5 7 5 6 18 16 11 4 7 15 45 13 30 87 25 94 22 24 16 9 22 85 41 17 11 8 27 10 14 49 18 6 2 7 5 9 13 31 36 15 10 5 5 6 4 9 5 22 47 20 10 9 12 8 7 5 6 4 22 9 6 15 5 7 1 13 35 2 2 4 33 1 1 2 2 1 1 5 6 4 2 4 2 1 2 3 3 1 2 9 2 0 2 2 1 25 1 1 1 1 1 2 2 4 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 2 2 4 5 3 3 3 8 15 10 6 4 4 7 8 11 53 43 27 21 51 36 49 6 3 3 2 2 1 2 2 2 2 1 2 2 1 2 2 1 1 1 2 2 2 5 6 19 15 3 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 d 1H J 21 | 77 77 t 1H J 9 | 76 75 m 2H | 74 73 m 4H | 72 71 dd 1H J 51 71 | 38 38 d 2H J 10 | 35 35 s 3H | 28 27 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1CC=C(c2ccc(C(N)=O)c3[nH]ccc23)C1 | ir: 13 11 19 6 5 5 5 3 2 15 3 13 7 4 6 9 9 37 27 21 12 12 5 7 15 43 43 21 77 18 18 12 20 53 42 9 10 14 92 13 7 9 7 1 7 9 2 0 3 5 3 2 3 6 6 21 18 4 3 4 8 9 7 9 5 2 5 2 4 5 3 2 5 8 4 8 4 4 3 5 4 5 4 6 4 4 4 4 5 3 3 4 15 5 3 6 11 13 8 7 4 8 4 4 8 4 8 13 18 11 9 6 11 7 7 13 15 3 6 20 6 5 10 7 13 6 9 16 22 17 11 19 7 4 3 4 4 3 2 4 15 16 11 19 66 57 47 13 36 57 14 6 5 24 37 27 100 20 26 32 8 4 24 4 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 2 2 2 2 1 2 3 2 2 2 2 2 1 2 2 2 1 2 3 2 1 3 2 2 2 2 2 2 2 3 2 3 2 5 5 2 4 5 4 4 6 4 4 4 6 5 8 20 27 13 25 68 24 36 17 22 23 4 3 2 3 3 3 6 3 3 4 4 10 15 3 2 7 10 17 84 93 48 17 19 14 94 53 7 7 4 3 3 2 3 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 78 78 d 1H J 81 | 76 76 s 2H | 73 72 d 1H J 82 | 72 71 dd 1H J 38 68 | 71 71 d 1H J 39 | 65 65 d 1H J 75 | 61 60 tdt 1H J 9 18 47 | 41 40 dpd 1H J 18 48 76 | 31 30 ddd 1H J 8 50 150 | 29 28 dt 1H J 47 156 | 28 27 ddd 1H J 8 50 151 | 27 26 dt 1H J 47 153 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1C[C@@H](Nc2ccc(C#N)c(Cl)c2)CC1=O | ir: 9 4 14 33 56 15 13 14 2 4 6 2 0 3 7 6 30 22 11 35 3 7 10 17 10 6 3 2 1 1 3 10 1 1 1 1 7 4 3 8 13 3 1 1 1 1 2 1 1 2 2 1 1 8 18 29 6 9 3 2 2 1 1 2 1 4 11 24 5 4 3 3 5 4 2 9 3 2 2 1 1 1 5 2 21 3 9 1 3 1 1 1 7 2 1 16 8 3 2 3 2 2 2 4 4 15 4 10 19 18 19 4 7 6 7 4 12 5 12 4 12 4 8 5 4 7 10 2 2 1 1 1 3 13 4 2 1 4 21 4 3 5 61 12 2 1 1 5 10 50 32 55 5 8 14 4 1 0 2 1 2 12 17 4 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 3 2 5 6 3 3 2 4 6 6 4 22 12 6 5 19 6 10 6 2 1 2 1 1 1 1 1 2 1 1 3 4 9 4 4 4 8 24 72 100 54 4 5 3 1 2 0 2 1 0 1 1 1 0 0 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 d 1H J 88 | 70 70 d 1H J 21 | 67 67 dd 1H J 21 87 | 61 60 d 1H J 84 | 42 41 ddtd 1H J 18 35 52 87 | 37 37 dd 1H J 18 115 | 35 34 dd 1H J 37 113 | 34 33 m 2H | 26 25 dd 1H J 33 150 | 24 23 dd 1H J 51 152 | 12 11 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(COC1CCCCC1)c1ccc(OCc2ccccc2)cc1 | ir: 2 3 3 2 2 2 3 4 3 3 3 3 3 2 4 8 33 5 2 2 3 6 5 3 2 2 5 7 7 6 7 10 6 4 6 4 4 10 25 39 90 8 17 6 6 1 2 10 4 4 2 5 3 5 19 4 11 8 7 2 2 2 3 4 13 29 12 4 6 24 2 2 3 2 4 2 3 3 4 2 1 1 1 1 1 1 2 4 11 6 3 3 2 2 3 2 4 3 7 2 2 1 1 2 2 3 4 4 6 4 6 6 3 3 4 4 7 3 3 8 6 7 3 5 14 30 12 5 3 3 2 2 4 6 6 26 0 6 4 1 0 19 52 57 12 7 4 5 5 25 32 14 6 3 2 4 2 2 2 2 1 2 7 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 4 3 3 2 2 5 4 16 33 27 24 100 34 24 5 2 2 3 3 4 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 m 2H | 74 73 m 4H | 73 73 ddt 1H J 15 60 78 | 71 70 m 2H | 51 50 t 2H J 9 | 49 49 s 2H | 39 39 p 1H J 47 | 18 16 m 4H | 16 14 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(N=[N+]=[N-])ncnc12 | ir: 11 4 6 8 6 3 4 10 4 11 6 9 12 8 10 3 3 3 1 3 1 2 1 1 2 2 2 3 3 2 1 1 1 2 2 1 2 1 2 2 3 1 1 2 3 17 10 5 1 2 2 1 1 1 2 0 1 2 1 0 1 1 1 1 1 1 1 0 1 2 1 0 2 3 2 1 3 2 2 2 7 1 1 4 3 2 1 19 6 11 18 17 5 3 2 4 2 3 4 1 6 3 4 4 4 2 1 4 3 2 2 2 2 2 2 4 0 2 1 1 1 1 1 1 0 2 3 3 6 5 8 20 8 3 1 1 2 19 1 1 0 0 0 4 1 1 1 1 0 2 4 13 6 1 0 1 6 19 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 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 1 1 0 1 1 0 1 1 1 1 1 2 1 4 4 3 1 0 1 2 2 2 2 5 100 47 8 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 5 17 17 4 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 d 1H J 88 | 88 88 s 1H | 80 80 dd 1H J 7 88 | 47 46 ddt 1H J 7 15 88 | 46 45 dddd 1H J 8 47 55 86 | 43 42 dddd 1H J 11 23 50 103 | 40 39 d 1H J 49 | 38 37 m 3H | 36 36 m 1H | 35 34 d 1H J 55 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(S(=O)c2ccc(F)cc2)CC1 | ir: 7 7 7 7 2 5 3 3 5 16 5 13 4 1 7 2 2 1 1 1 1 3 1 2 3 4 8 6 4 8 9 25 76 27 38 31 6 9 2 5 2 4 4 3 4 3 3 4 2 2 3 8 10 5 17 41 8 9 3 3 2 4 4 5 13 4 2 5 4 3 3 2 4 4 1 1 1 2 2 7 5 2 1 1 2 4 5 3 1 1 2 1 2 3 4 14 5 4 9 4 6 6 8 5 6 5 6 3 4 6 5 5 6 6 9 6 8 15 20 6 18 21 11 16 25 23 2 9 8 22 20 12 2 4 6 30 24 15 8 2 2 9 7 6 12 100 75 45 37 13 8 10 14 0 1 3 3 1 1 2 14 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 3 5 3 3 3 3 3 4 3 7 9 13 33 6 32 12 12 4 18 5 8 3 2 1 3 3 3 2 5 2 2 1 2 2 1 2 3 4 4 61 94 24 24 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 m 2H | 72 72 m 2H | 58 58 d 1H J 90 | 43 43 ddp 1H J 15 60 87 | 38 37 ddd 2H J 52 80 119 | 35 34 ddd 2H J 52 80 119 | 28 27 p 1H J 61 | 22 21 dddd 2H J 52 61 79 125 | 21 19 m 1H J 70 | 19 18 dddd 2H J 53 62 80 125 | 14 14 s 7H | 10 9 ddd 6H J 15 71 190 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](C(=O)OC)N1CCCC1 | ir: 7 10 17 67 21 5 3 5 4 1 2 2 14 2 1 3 3 1 0 1 1 1 1 2 7 3 2 1 2 16 39 3 1 1 1 1 1 1 1 1 1 2 3 6 2 1 3 2 1 1 1 2 4 8 7 6 5 3 2 1 2 3 7 8 7 11 5 9 16 3 1 1 3 6 3 6 7 26 4 3 11 15 60 11 13 5 1 2 12 100 14 5 32 15 11 4 14 20 6 3 3 1 2 2 5 23 28 9 35 5 6 9 1 2 6 2 1 6 8 5 14 11 7 8 5 8 9 3 2 6 5 2 1 3 6 1 2 2 1 1 2 3 2 19 33 7 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 5 2 2 1 3 6 8 4 5 7 4 3 4 23 19 2 2 3 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 37 37 s 2H | 36 35 tq 1H J 16 62 | 32 31 m 2H | 29 28 m 2H | 20 18 m 5H | 18 17 dqd 1H J 63 81 121 | 10 9 td 3H J 15 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1oc(-c2cccnc2)cc(O)c1SCc1ccccc1 | ir: 100 36 14 6 1 7 9 6 0 9 5 2 2 4 4 2 1 3 5 2 2 3 3 6 2 4 4 4 4 11 29 19 7 15 52 6 21 25 6 5 5 6 8 5 5 4 3 2 3 4 3 2 3 3 3 4 5 3 3 2 2 3 8 14 3 4 3 7 7 3 4 9 42 19 9 1 4 6 5 3 4 4 3 4 5 6 6 4 17 54 31 7 5 3 2 2 9 4 2 2 2 2 2 2 3 2 2 3 7 3 2 5 8 6 3 3 4 3 3 4 4 3 3 4 5 3 6 7 3 3 4 20 4 4 6 14 4 13 3 2 7 3 20 22 5 3 10 4 3 2 2 5 22 8 52 4 9 2 2 3 3 2 6 31 5 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 4 3 3 3 3 3 3 3 8 6 7 59 39 19 14 4 3 4 3 22 7 4 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 89 88 t 1H J 18 | 87 87 ddd 1H J 16 26 45 | 81 80 dt 1H J 23 79 | 74 74 dq 2H J 11 75 | 73 72 m 5H | 64 64 s 1H | 42 41 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccnc(Br)c1N | ir: 6 7 15 17 36 17 12 4 7 3 1 3 3 6 10 5 6 11 18 21 11 3 1 3 2 2 2 3 2 1 2 2 4 2 2 2 1 1 2 2 2 1 3 3 3 3 6 4 1 2 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 1 2 5 5 6 2 1 1 2 2 2 1 1 1 4 15 22 3 1 1 2 2 3 11 18 3 1 1 1 1 1 1 2 1 0 1 2 1 2 1 2 1 0 1 2 1 0 2 2 3 7 4 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 6 6 6 1 2 1 1 2 3 7 6 17 20 16 7 2 3 2 12 59 96 6 10 6 5 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 1 1 3 2 1 1 2 2 1 5 19 6 2 2 2 1 1 1 1 1 1 1 2 1 0 1 2 3 31 32 100 3 1 1 1 1 1 1 1 2 4 74 8 4 2 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 81 81 d 1H J 49 | 68 67 d 1H J 48 | 48 48 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)c1cncc(-c2nn3ccccc3c2C2CC2)c1 | ir: 0 1 0 0 1 1 1 0 0 1 1 0 0 0 0 2 0 0 0 0 1 0 1 0 0 1 1 0 1 0 1 1 7 1 0 0 8 0 0 0 2 6 0 0 0 12 2 1 0 0 0 1 0 0 1 1 0 0 0 0 0 1 0 0 0 1 0 0 3 3 0 0 0 0 1 1 1 1 1 3 5 0 1 0 5 9 3 1 0 1 1 0 0 0 1 1 1 1 1 1 3 1 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 1 0 0 1 1 1 0 1 1 1 1 1 2 2 0 1 1 2 6 1 0 1 0 1 0 0 1 0 0 0 12 1 0 2 1 0 0 0 0 1 1 6 0 0 1 0 0 0 0 0 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 1 0 1 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 2 4 4 4 4 2 3 2 100 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 15 70 | 88 88 t 1H J 17 | 86 86 t 1H J 16 | 81 81 t 1H J 16 | 78 77 dd 1H J 14 94 | 75 74 m 1H | 72 71 td 1H J 13 72 | 39 38 s 1H | 34 34 p 1H J 55 | 16 16 s 5H | 10 9 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. |
Nc1ccc2c(c1)CC(=O)NO2 | ir: 5 8 15 14 6 6 7 5 2 3 3 2 2 2 6 4 3 6 10 5 13 9 10 3 3 3 2 2 3 3 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 3 2 1 2 7 5 2 2 2 2 1 2 2 1 1 2 2 2 3 4 2 1 1 1 2 1 1 1 3 3 4 4 3 1 1 1 2 1 2 2 3 3 2 2 1 1 1 2 2 1 1 2 1 1 1 2 3 2 2 2 1 1 1 2 1 1 1 2 1 1 3 3 2 1 2 2 1 1 2 2 1 1 2 3 3 1 2 2 1 1 1 1 1 1 2 2 1 1 2 2 3 4 3 3 4 21 27 24 22 6 1 1 1 3 6 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 2 2 2 4 5 5 6 6 8 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 15 13 3 3 3 4 6 3 5 3 3 6 100 65 4 4 3 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 69 69 m 2H | 67 66 dd 1H J 22 86 | 43 42 s 2H | 36 35 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2cc(Br)ccc2CC12CCC(C(F)F)CC2 | ir: 3 3 8 5 12 3 4 3 6 3 13 34 11 4 4 8 4 1 1 2 2 1 2 4 6 4 12 8 3 2 2 3 4 27 9 17 29 15 10 19 16 10 4 6 3 1 2 3 5 0 5 7 20 3 5 14 6 24 22 18 12 5 4 6 5 23 10 9 19 2 3 5 6 9 6 11 9 6 10 5 4 1 3 6 5 6 4 4 5 23 6 6 39 13 4 4 4 4 10 9 11 3 5 6 3 7 10 9 6 6 4 6 10 10 39 28 19 18 16 8 6 4 17 6 5 9 5 5 3 6 4 2 2 7 14 25 44 9 3 2 2 2 3 2 6 39 45 15 5 6 18 10 7 5 3 1 1 2 2 4 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 3 2 3 4 3 4 6 5 11 6 8 8 9 7 11 29 21 30 51 100 34 33 11 6 3 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 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 77 77 d 1H J 25 | 75 74 dd 1H J 25 80 | 72 71 dt 1H J 9 79 | 60 59 d 0H J 26 | 27 27 d 2H J 7 | 21 19 m 3H | 19 17 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N1CCC[C@@H]2c3cc(-c4ccoc4)ccc3C[C@@H]21)C(F)(F)F | ir: 6 2 4 3 2 3 2 4 2 15 5 7 7 2 10 8 1 5 16 4 5 2 1 4 2 1 4 1 2 1 2 5 3 2 3 2 2 2 12 3 4 2 2 2 2 1 2 2 2 1 3 9 16 60 7 7 5 12 12 13 3 16 14 2 1 3 6 8 26 36 4 3 2 1 0 2 3 3 3 25 9 7 4 2 10 24 62 21 17 23 8 21 8 19 11 8 18 62 11 16 9 2 1 8 9 11 6 5 4 7 25 15 12 16 10 18 15 9 6 11 6 8 1 8 9 3 4 7 7 4 5 1 5 5 35 13 2 1 1 1 3 18 5 3 3 1 1 1 1 4 10 3 1 4 1 1 1 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 2 5 1 5 7 6 18 7 7 12 14 22 7 100 96 41 17 91 25 17 3 4 8 4 12 25 30 7 2 1 1 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 0 0 0 0 0; 1HNMR: 78 77 m 1H | 75 75 t 1H J 16 | 74 74 m 2H | 72 72 dt 1H J 9 88 | 67 67 m 1H | 43 42 m 1H | 38 37 ddd 1H J 29 55 120 | 37 36 m 1H | 36 36 ddd 1H J 29 55 120 | 32 31 dddd 1H J 8 18 38 137 | 29 28 ddd 1H J 9 59 139 | 23 22 m 1H | 19 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(=O)N(CC2CO2)C(=O)N1CC1CO1 | ir: 1 1 0 2 1 3 1 1 1 1 1 1 1 1 1 2 3 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 4 7 5 3 4 4 6 8 17 33 15 1 3 5 3 2 3 4 2 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 1 3 3 2 1 1 2 1 0 3 2 1 1 1 1 1 1 1 2 2 2 3 1 1 1 1 1 1 1 1 1 1 1 3 5 3 1 1 1 1 1 1 5 4 5 7 10 9 9 10 5 2 1 2 1 3 3 5 1 1 2 3 6 3 2 1 1 1 1 1 1 1 1 2 2 10 4 2 1 1 1 6 100 20 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 2 1 1 1 2 1 1 1 3 3 0 3 12 6 7 3 2 2 6 3 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 40 39 dd 1H J 29 117 | 39 38 m 2H | 37 36 dd 1H J 37 121 | 36 36 p 1H J 31 | 35 35 tt 1H J 24 37 | 28 27 ddd 2H J 27 75 90 | 26 25 ddd 2H J 27 75 93 | 15 14 d 6H J 90 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc(C(N)=O)cc1N | ir: 3 5 14 4 1 2 1 3 2 6 4 5 6 6 5 5 6 3 2 3 5 3 1 2 1 2 1 2 1 2 1 2 2 3 16 12 18 46 4 11 2 2 2 2 1 1 1 1 1 4 1 1 2 1 2 2 2 1 1 1 2 3 5 1 1 0 2 3 2 2 2 9 5 7 4 2 1 4 7 1 2 2 2 2 1 0 1 1 0 0 2 3 2 1 1 1 0 0 1 1 1 2 6 1 0 0 1 1 0 1 1 1 0 1 1 1 2 3 4 2 2 3 3 4 8 7 2 1 1 1 5 8 6 19 13 3 1 1 1 1 0 1 1 1 3 2 4 2 1 1 8 0 3 3 8 5 15 30 50 19 1 1 1 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 2 1 1 0 2 1 1 3 7 4 2 1 1 1 0 1 2 1 1 1 4 6 8 6 8 14 28 15 9 20 23 100 9 1 1 2 2 7 62 23 12 4 2 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 0 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 dd 1H J 22 84 | 73 73 m 3H | 73 72 dt 1H J 9 84 | 50 49 s 2H | 39 39 td 2H J 7 66 | 17 16 t 2H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cc1ccc(CCl)cc1C(F)(F)F | ir: 4 3 3 3 3 3 3 4 3 3 3 6 3 3 3 3 4 3 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 4 4 4 5 4 3 3 4 3 3 3 3 3 8 3 8 9 3 3 3 3 3 3 3 3 3 4 12 6 4 3 2 3 5 4 5 3 4 3 3 3 3 3 2 3 10 4 3 4 7 4 3 4 4 5 7 12 12 0 100 3 3 4 3 3 5 6 8 2 4 13 6 5 3 3 3 3 3 4 5 6 8 13 4 4 3 5 6 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 8 5 3 3 3 8 20 2 2 4 4 4 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 4 4 3 3 4 5 4 5 9 7 23 16 35 8 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 76 76 dh 1H J 9 18 | 72 72 ddt 1H J 9 20 75 | 71 70 dt 1H J 9 74 | 46 46 d 2H J 9 | 27 27 dd 2H J 9 63 | 20 18 m 1H | 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. |
OCCc1c(Br)cc(Br)c2cccnc12 | ir: 8 11 10 14 11 10 9 8 12 10 11 6 7 5 6 7 5 6 7 20 5 5 5 5 5 13 5 5 4 5 23 4 5 5 6 16 3 6 5 20 4 39 4 6 5 4 5 6 4 5 5 16 20 9 15 7 4 4 4 4 4 5 5 18 7 9 23 24 4 4 4 5 4 4 5 5 4 4 6 5 5 5 5 5 4 4 5 7 6 9 7 9 23 46 30 17 5 8 8 8 0 44 0 5 7 5 3 4 5 4 3 5 6 4 4 4 5 4 31 7 5 4 5 5 6 7 12 6 6 12 4 5 5 4 5 5 12 5 5 7 13 15 6 5 4 4 4 11 7 12 7 4 4 4 59 4 5 5 5 15 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 6 5 5 5 5 5 5 6 5 7 7 13 21 29 26 6 10 34 100 86 29 9 6 6 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 4 4 4; 1HNMR: 89 89 dd 1H J 21 41 | 84 84 dd 1H J 21 74 | 77 76 s 1H | 76 75 dd 1H J 40 75 | 39 39 q 2H J 62 | 33 32 t 2H J 62 | 20 19 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)c2cccs2)cc1 | ir: 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 3 3 2 2 1 1 3 3 1 1 3 4 0 0 5 5 5 4 4 7 99 100 19 2 4 6 6 3 2 2 1 2 2 2 2 1 2 11 23 29 2 5 2 4 2 2 2 2 2 2 1 1 5 2 2 1 1 1 1 2 14 4 2 1 1 1 1 1 1 1 3 4 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 9 11 12 27 6 4 9 9 7 3 1 2 4 40 8 1 1 1 1 2 2 1 0 11 52 15 1 2 6 7 3 7 19 15 6 5 6 3 1 1 1 1 1 1 11 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 3 3 8 18 38 26 15 38 10 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 dd 1H J 16 53 | 78 78 m 2H | 77 77 dd 1H J 17 61 | 73 73 dd 1H J 54 61 | 71 70 m 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)/C=C/CC1CC1 | ir: 10 29 38 43 65 43 70 53 31 29 25 18 8 5 5 2 2 1 2 2 2 2 1 2 1 1 1 1 3 5 6 20 2 2 7 11 6 2 3 2 23 7 11 3 1 1 3 5 3 1 2 4 3 1 2 2 1 1 4 3 3 4 6 5 5 18 12 12 8 3 4 4 2 4 3 4 8 3 2 9 34 57 56 61 35 16 17 6 4 3 3 4 2 1 4 4 3 3 2 5 8 12 31 23 18 9 17 5 3 6 3 3 3 5 4 11 10 10 47 45 17 11 10 3 2 5 11 15 13 32 71 68 26 15 6 4 8 4 2 2 1 4 4 10 18 77 100 19 15 9 7 11 5 0 1 3 2 1 1 5 8 17 8 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 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 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 1 3 4 5 4 3 3 11 12 30 17 30 80 73 71 36 26 3 14 10 10 3 2 2 1 1 1 3 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0; 1HNMR: 69 68 dtd 1H J 17 61 154 | 58 57 dt 1H J 13 156 | 37 37 s 2H | 22 21 td 2H J 13 63 | 14 13 heptd 1H J 17 60 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N=CN(C)C=Nc2ccccn2)c(C)c1 | ir: 2 2 3 15 2 3 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 0 1 1 3 1 2 3 3 4 7 10 6 3 6 5 14 51 9 2 2 1 0 3 1 1 1 2 2 2 6 7 37 9 1 2 1 1 1 1 2 1 4 5 1 1 4 4 6 2 3 4 2 2 3 3 4 5 1 1 1 2 1 1 25 2 1 1 1 1 1 1 1 1 2 1 2 7 2 4 13 2 2 5 29 35 32 10 9 22 10 3 2 2 7 3 7 3 3 2 1 2 1 1 2 2 1 1 2 2 2 3 6 10 41 29 3 2 1 2 7 5 1 1 3 7 6 14 3 1 1 10 5 43 4 16 4 2 2 28 9 100 7 2 1 2 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 1 1 2 2 3 6 4 8 15 24 3 3 4 2 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; 1HNMR: 84 83 dd 1H J 17 35 | 79 79 p 1H J 10 | 78 78 p 1H J 10 | 78 77 ddd 1H J 17 67 77 | 72 71 ddd 1H J 14 36 68 | 71 71 dd 1H J 14 78 | 70 70 dd 1H J 10 20 | 70 69 d 1H J 77 | 69 69 m 1H | 35 35 t 3H J 10 | 24 24 d 3H J 8 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCC[C@H]2CF)cc1 | ir: 5 3 3 6 3 5 4 3 6 4 12 8 2 4 2 2 2 4 4 5 5 6 3 2 3 3 2 2 2 2 2 2 2 2 3 2 2 4 6 5 6 15 7 4 3 3 3 2 3 4 13 13 27 26 20 10 13 5 8 4 4 6 7 20 9 10 14 3 40 36 19 4 4 5 1 2 2 3 5 2 12 23 6 4 12 6 8 13 7 7 5 3 2 2 4 6 4 9 7 12 6 2 3 7 7 5 4 3 4 5 2 3 2 2 1 2 2 2 2 3 8 4 3 5 3 6 5 3 3 3 1 2 3 2 1 2 1 1 3 5 10 7 5 3 3 8 42 94 24 10 12 7 7 5 9 6 7 7 6 1 4 20 20 13 75 8 2 3 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 2 3 3 5 4 3 3 3 4 8 8 13 9 19 49 100 36 28 13 7 6 4 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 79 d 1H J 82 | 75 74 m 4H | 72 71 m 2H | 70 69 m 2H | 62 62 dd 1H J 13 81 | 59 59 d 1H J 13 | 51 51 t 2H J 9 | 45 45 dd 0H J 35 90 | 44 44 dd 0H J 37 89 | 43 42 dd 0H J 36 89 | 42 41 m 3H | 32 30 m 2H | 30 29 m 1H | 28 27 dddd 1H J 17 33 50 119 | 27 26 ddd 1H J 32 50 119 | 20 19 m 1H | 19 18 m 1H | 18 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C(=O)OCCOc1ccc(/C=C/C(=O)OC)cc1 | ir: 1 2 7 7 11 5 5 3 2 2 1 1 0 1 2 3 2 29 2 4 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 4 3 5 12 13 2 1 1 1 0 1 1 1 0 3 6 2 5 1 2 1 2 3 6 2 0 2 2 1 14 2 1 1 1 2 1 1 1 1 1 1 2 2 12 4 2 2 1 13 1 1 1 0 1 2 2 1 1 2 7 6 3 2 1 1 1 1 1 1 1 2 1 1 3 3 9 6 6 5 10 3 1 0 1 1 1 0 1 1 2 4 4 4 1 2 5 100 2 3 2 3 5 1 1 1 3 1 1 4 1 1 0 1 1 1 8 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 2 11 10 14 11 11 3 1 10 3 1 1 1 1 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 m 1H | 75 75 m 2H | 70 69 m 2H | 64 63 d 1H J 163 | 59 58 dq 1H J 8 16 | 56 56 dq 1H J 15 28 | 44 43 t 2H J 51 | 43 42 t 2H J 51 | 38 37 s 3H | 20 19 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)N1C[C@H](O)C[C@H]1/C=C\c1cccnc1 | ir: 4 1 1 4 12 5 1 43 8 2 4 2 1 4 3 0 1 2 3 2 0 13 2 2 1 3 3 3 12 8 13 11 8 16 5 53 14 5 11 8 23 3 2 2 2 3 6 1 1 0 0 1 1 1 1 1 4 2 2 4 2 4 4 10 11 2 2 5 4 19 3 2 4 1 1 1 4 5 7 1 2 2 2 6 7 8 30 39 12 3 9 6 9 4 7 2 5 2 7 2 1 4 15 3 2 3 7 4 5 3 3 5 6 2 0 1 1 2 1 4 9 25 14 7 4 9 3 5 4 4 2 6 19 3 5 10 5 1 5 16 5 4 5 11 2 3 5 8 3 2 17 30 5 12 11 1 1 1 1 0 1 13 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 2 4 3 5 5 2 2 5 5 3 3 10 17 26 22 18 40 25 28 15 12 9 3 28 100 43 9 7 5 9 4 5 4 4 4 2 2 3 3 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 t 1H J 17 | 85 84 ddd 1H J 13 20 37 | 78 77 m 1H | 74 73 d 4H J 43 | 73 73 m 1H | 73 72 m 1H | 65 65 dd 1H J 19 111 | 56 55 ddt 1H J 10 64 111 | 52 51 s 2H | 46 45 m 1H | 43 43 dtdq 1H J 9 29 50 60 | 42 42 d 1H J 53 | 38 37 dd 1H J 20 117 | 36 35 ddd 1H J 17 38 116 | 21 20 dt 1H J 57 117 | 20 19 dddd 1H J 9 43 77 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)C1Cc2c(n(C)c3ccc(OCc4ccccc4)cc23)C1 | ir: 3 1 5 3 1 2 1 4 0 3 2 1 1 1 2 1 2 1 1 0 1 2 2 1 1 2 2 7 14 15 11 8 13 13 16 20 55 30 28 23 16 22 6 3 4 3 2 2 2 2 1 2 3 8 11 11 7 0 2 2 7 3 3 3 2 6 15 12 18 23 24 4 3 5 3 3 1 1 3 2 2 3 1 1 1 0 4 4 7 7 1 1 1 1 1 2 1 6 3 3 1 2 2 7 3 2 4 6 2 3 15 7 5 2 1 2 2 2 3 3 5 5 7 21 14 7 4 4 3 2 0 2 2 1 6 14 13 4 4 4 3 2 19 30 100 57 43 60 12 6 4 5 17 9 5 3 1 1 1 1 1 1 2 3 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 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 1 1 1 1 1 1 2 4 3 2 3 3 12 8 7 11 37 29 68 39 35 13 2 2 4 3 1 2 2 1 2 4 2 1 1 2 2 1 6 8 16 92 22 33 35 5 1 2 1 0 0 1 1 0 0 1 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 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 70 69 dd 1H J 11 20 | 69 68 m 2H | 61 61 q 1H J 53 | 51 50 t 2H J 9 | 34 33 p 1H J 46 | 33 32 ddd 2H J 46 156 247 | 31 31 s 2H | 30 29 ddd 2H J 46 155 245 | 28 27 d 3H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClC(=NN=C(Cl)c1ccccc1)c1ccccc1 | ir: 1 1 2 2 3 2 3 2 3 4 3 3 5 4 3 5 1 2 2 1 1 2 1 1 2 2 2 5 5 29 12 32 46 21 18 8 6 15 36 48 31 35 13 16 10 4 4 7 3 0 1 3 2 0 2 5 2 0 1 3 1 1 2 5 3 4 5 6 13 26 19 12 5 2 2 3 8 6 4 4 7 5 3 2 2 2 2 2 1 1 2 1 1 2 2 1 1 1 2 2 2 5 8 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 2 3 5 5 4 1 3 5 3 3 90 100 24 16 45 70 13 5 1 1 3 3 4 9 26 66 30 4 8 11 20 13 11 8 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 2 2 1 2 2 3 4 11 65 55 75 58 37 15 12 9 6 3 5 6 3 5 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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; 1HNMR: 77 77 m 4H | 76 76 m 4H | 75 75 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC1(Sc2ccc(Oc3ccccc3)cc2)CCOCC1 | ir: 0 0 1 1 0 1 1 2 3 4 10 2 2 2 1 1 1 1 1 2 7 22 19 2 2 1 1 1 2 2 1 1 1 1 1 0 0 2 2 2 7 11 2 4 2 2 2 0 1 1 1 1 1 1 2 14 11 2 1 0 1 1 0 0 1 1 1 3 9 3 1 0 1 1 8 8 2 3 6 7 1 1 2 1 1 1 1 2 1 1 1 0 1 0 1 2 2 1 0 1 2 2 3 1 1 1 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 2 2 1 1 2 1 1 1 2 1 1 4 6 3 3 2 0 1 1 1 2 6 38 7 4 19 2 1 2 2 4 2 1 1 1 0 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 1 1 2 1 1 1 1 1 1 2 6 5 10 16 12 6 4 2 2 2 1 2 79 100 4 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 75 74 m 2H | 74 73 m 2H | 71 71 tt 1H J 14 75 | 71 70 m 4H | 38 37 ddd 2H J 31 58 114 | 36 36 ddd 2H J 29 57 112 | 28 27 s 2H | 23 22 ddd 2H J 30 57 134 | 20 19 ddd 2H J 31 59 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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