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CC(=O)OCC1COc2c(ccc(F)c2F)N1 | ir: 14 68 15 60 8 5 20 22 9 31 9 21 3 4 6 7 13 16 8 25 8 6 5 5 4 3 4 3 4 2 2 2 2 2 2 2 2 1 2 2 3 3 2 2 2 1 2 3 5 5 3 4 3 11 29 18 5 4 3 2 2 3 2 4 4 5 8 14 6 7 10 36 6 4 2 4 8 3 6 8 2 2 2 2 2 2 2 4 5 2 2 2 3 3 3 3 3 6 13 40 8 10 14 8 18 16 0 2 2 4 2 17 35 14 21 7 3 5 7 7 3 13 11 14 16 14 12 16 17 4 4 2 3 4 4 3 2 5 6 7 9 9 17 100 33 14 2 4 5 1 2 3 2 3 9 7 6 2 2 3 8 10 3 3 2 2 2 2 2 1 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 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 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 3 3 3 2 3 5 5 5 3 8 7 5 3 4 5 4 5 15 16 12 8 34 25 12 10 7 3 4 3 4 3 2 3 3 2 1 2 3 2 2 3 5 6 9 21 38 40 65 65 7 7 4 2 2 3 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 2 2 2 2 2 2 2 2 2 2 2 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 2 1; 1HNMR: 71 70 ddd 1H J 48 89 101 | 69 68 dd 1H J 48 90 | 51 51 d 1H J 84 | 45 45 dd 1H J 42 112 | 44 43 dd 1H J 46 117 | 42 42 dd 1H J 42 114 | 42 41 dd 1H J 46 117 | 41 40 dp 1H J 44 86 | 21 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)ON1C(=O)C2C3C=CC(C3)C2C1=O | ir: 2 2 2 2 2 2 2 2 9 3 5 2 2 2 2 2 3 2 2 3 2 2 2 2 2 4 11 8 2 4 5 13 4 3 4 2 2 2 7 5 8 3 2 2 16 10 4 3 2 1 2 2 2 1 2 4 36 6 4 1 2 3 2 6 2 2 4 2 3 3 2 2 2 2 3 2 2 2 4 3 3 2 2 2 2 2 2 2 2 5 2 2 2 3 2 4 2 7 3 3 18 4 2 5 2 2 2 2 3 7 2 3 38 8 56 3 5 3 3 4 3 4 3 3 3 3 5 5 3 2 7 2 2 3 4 14 4 4 6 6 4 3 9 15 3 3 8 100 4 0 13 7 11 69 4 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 3 3 7 8 4 8 10 17 21 10 9 3 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 74 73 m 5H | 62 61 ddt 2H J 10 34 44 | 53 52 d 2H J 8 | 34 33 m 2H | 33 33 m 2H | 18 17 dtt 1H J 10 47 113 | 16 15 dtt 1H J 9 47 114 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccnc1Oc1ccc(C[C@H](N)C(=O)O)cc1 | ir: 1 2 4 4 1 3 5 4 3 3 3 2 5 8 7 5 19 5 2 5 13 20 33 31 19 8 5 2 5 2 1 2 4 4 11 17 5 8 4 11 15 10 8 4 3 2 4 7 5 5 12 9 6 3 3 6 10 5 4 10 16 2 5 5 2 1 5 8 8 43 21 2 2 6 3 14 50 69 48 25 17 16 9 14 10 4 4 11 7 3 2 2 2 4 4 11 6 2 2 3 2 2 1 3 3 1 1 1 3 3 2 1 1 1 1 1 2 2 3 3 4 4 5 1 4 4 5 4 6 6 9 55 17 28 39 10 6 3 5 2 3 4 10 27 22 17 20 7 7 9 3 3 5 3 38 8 7 2 1 1 1 1 2 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 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 2 2 4 3 3 9 18 29 4 3 2 1 1 1 2 11 32 3 3 5 5 5 33 5 1 3 8 5 100 17 4 4 2 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 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 83 82 dd 1H J 21 41 | 80 79 d 2H J 66 | 78 77 s 1H | 75 74 ddq 1H J 8 23 77 | 72 71 m 3H | 69 68 m 2H | 40 39 tt 1H J 51 66 | 32 31 ddt 1H J 8 52 146 | 29 28 ddt 1H J 9 51 146 | 22 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)C2OC12 | ir: 2 1 3 1 1 3 1 3 6 3 3 1 1 2 3 31 3 2 1 1 1 2 2 1 1 2 2 2 3 5 6 100 9 2 3 3 4 2 3 3 3 1 32 1 31 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 4 3 2 1 1 2 1 1 5 3 1 3 3 5 1 1 2 2 1 1 2 2 1 1 2 2 1 1 7 8 2 2 2 1 1 3 3 1 1 1 2 1 1 1 3 3 1 14 12 6 2 2 2 1 1 3 2 1 0 1 2 24 15 2 1 2 2 4 3 13 1 2 5 1 1 2 2 1 1 3 2 0 13 62 5 5 41 0 2 2 1 1 1 4 4 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 3 2 1 2 5 4 15 19 53 26 6 2 1 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 dd 2H J 37 61 | 78 77 dd 2H J 36 62 | 45 45 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cn1cccc(Br)c1=O | ir: 7 3 6 6 8 14 10 15 5 9 7 4 3 4 7 12 14 14 16 10 7 4 7 8 9 15 23 28 22 22 12 8 6 8 16 24 25 41 17 3 42 34 12 1 2 3 6 1 4 10 9 12 5 9 7 4 9 15 3 3 4 5 2 11 5 2 4 2 4 12 12 20 12 17 15 37 8 9 3 3 6 13 7 2 3 6 5 3 13 24 9 12 11 13 15 18 12 15 5 6 6 7 4 4 12 6 14 11 4 6 3 10 24 21 35 21 25 30 19 20 14 19 2 13 35 12 8 20 10 17 17 5 6 23 26 25 17 25 29 18 19 20 23 70 50 19 4 4 3 2 2 2 2 3 9 58 32 6 4 2 6 13 34 5 2 1 1 2 2 0 1 3 1 0 1 2 1 0 2 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 1 1 2 2 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 2 2 1 0 2 3 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 4 3 3 3 7 7 3 7 13 10 25 28 18 7 17 22 19 68 40 63 100 41 79 17 5 7 3 2 1 3 2 2 1 2 2 1 1 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 2 1 1 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 77 77 dq 1H J 10 75 | 77 76 dd 1H J 14 79 | 68 67 m 1H | 45 44 d 2H J 10 | 42 41 q 2H J 66 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CN2C(=O)C(=O)N(Cc3ccc(C(=O)OC)cc3)C2(C)C)cc1 | ir: 21 9 22 24 52 23 8 6 5 6 6 10 32 32 10 11 19 13 8 11 23 8 7 2 3 5 14 21 10 4 5 3 2 6 3 5 9 7 10 5 2 4 2 1 3 6 11 8 3 8 8 33 26 11 6 20 10 59 34 5 4 7 2 1 2 4 2 1 7 10 9 0 3 5 5 12 5 5 9 2 3 3 1 1 3 3 1 5 11 5 4 15 7 6 5 2 6 5 3 9 15 9 3 10 8 9 2 4 6 5 0 4 15 100 57 31 36 6 14 18 16 26 18 10 6 13 13 7 8 6 23 16 28 21 13 17 4 4 3 3 4 5 14 65 39 12 11 62 6 37 16 12 33 3 2 3 3 1 2 2 2 1 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 4 3 2 3 2 2 3 4 3 3 3 8 8 13 18 18 63 45 54 10 7 2 4 7 4 3 4 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 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 80 79 m 5H | 74 73 dq 5H J 9 83 | 47 46 d 4H J 9 | 39 39 s 5H | 16 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(N)cc(C)c1C#N | ir: 7 4 3 8 7 4 3 3 5 2 1 4 5 11 33 8 14 6 6 6 11 4 3 4 3 3 3 11 19 6 3 7 5 2 3 7 4 2 2 5 3 1 3 22 11 4 4 5 3 2 2 4 5 1 3 4 3 1 3 4 2 0 2 5 5 3 4 5 4 2 6 7 3 4 5 4 2 2 6 3 1 1 2 3 1 1 3 3 2 14 9 3 1 1 3 2 1 2 3 3 2 4 5 3 1 2 3 2 0 2 3 2 0 4 4 2 1 2 4 2 6 9 3 2 1 2 3 2 1 3 4 2 1 11 14 1 2 3 3 2 1 3 3 2 3 10 11 18 14 22 54 17 4 5 3 1 2 4 8 46 11 4 2 0 2 4 2 0 2 3 2 1 2 3 2 0 2 3 2 0 2 3 9 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 1 3 2 1 2 3 2 1 2 5 3 3 6 18 2 2 3 3 2 1 3 4 2 1 2 3 2 1 2 3 3 19 34 5 2 1 3 3 1 1 3 5 4 76 100 7 2 2 3 2 2 2 3 2 1 2 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 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; 1HNMR: 65 65 s 1H | 59 59 s 2H | 40 40 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccn(-c2cccc(Nc3ccc(Cl)cc3)n2)n1 | ir: 6 2 3 4 3 7 16 3 8 13 11 17 5 2 4 2 4 2 2 3 4 4 3 7 10 4 1 11 7 3 4 4 2 1 4 7 4 1 3 2 2 0 1 2 3 0 3 11 44 25 6 9 28 11 11 17 20 5 4 0 2 2 2 0 9 8 1 1 1 2 1 1 2 1 1 1 1 5 2 1 1 2 2 5 2 1 3 4 2 1 1 1 1 2 7 1 5 9 2 1 1 1 1 4 50 2 1 3 14 2 1 1 1 2 4 3 2 9 3 5 11 3 7 4 2 1 1 2 5 3 3 4 18 3 1 1 1 1 2 1 10 4 11 2 2 3 10 11 9 16 90 9 29 2 3 13 10 21 4 15 3 3 12 3 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 3 4 7 20 27 39 10 10 18 3 4 4 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 5 10 12 100 8 9 4 3 1 2 1 1 0 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 91 91 s 1H | 80 80 d 1H J 44 | 78 78 dd 1H J 13 69 | 76 76 t 1H J 71 | 76 75 m 2H | 74 74 m 2H | 72 71 d 1H J 46 | 70 69 dd 1H J 11 71 | 44 44 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCOC(=O)c1cc(F)ccc1Nc1ccnc2cc(Cl)ccc12 | ir: 14 14 13 18 8 9 7 5 16 19 5 4 6 11 9 7 1 4 8 3 17 7 5 7 24 6 4 10 3 21 35 32 15 6 16 10 8 9 24 53 30 12 27 17 15 9 11 12 7 63 42 6 6 5 9 42 37 12 3 6 6 3 3 7 15 5 13 44 76 18 9 24 18 16 11 12 7 10 7 10 9 15 7 2 4 3 14 22 7 1 10 6 11 9 7 4 20 7 2 6 6 4 3 15 6 3 2 4 4 3 2 11 41 20 20 20 14 8 4 19 14 3 3 8 12 2 1 2 3 4 4 20 4 3 2 2 7 3 17 24 4 3 3 2 13 13 54 79 25 20 25 17 10 20 14 26 14 1 1 6 41 65 21 14 6 7 4 4 1 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 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 0 0 0 0 1 1 1 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 1 0 1 1 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 1 2 1 1 2 1 1 1 1 1 2 3 10 6 16 39 100 89 19 6 2 2 3 2 1 2 1 1 1 1 1 1 1 3 4 4 5 14 6 26 65 74 16 21 15 8 2 2 2 2 2 1 1 1 1 0 1 1 2 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 86 86 d 1H J 40 | 82 82 m 2H | 79 79 d 1H J 20 | 78 77 dd 1H J 26 121 | 75 74 m 2H | 72 71 ddd 1H J 26 79 105 | 70 70 d 1H J 41 | 44 43 t 2H J 66 | 26 26 t 2H J 66 | 25 24 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C)ccc1-c1nccc(O)n1 | ir: 9 19 38 25 19 6 8 6 11 12 20 9 10 14 9 5 6 4 7 10 28 19 14 11 21 3 2 3 3 2 2 3 3 5 4 5 7 5 2 3 2 2 2 3 2 3 2 2 6 5 12 38 32 18 7 6 19 8 3 4 3 3 3 8 6 9 10 20 18 17 25 21 12 7 9 12 17 22 45 17 21 11 7 5 4 4 2 3 6 4 5 11 13 4 3 2 2 2 2 2 2 2 2 3 2 2 2 2 3 4 13 2 4 3 7 4 2 3 3 4 5 6 6 4 6 9 10 4 6 4 4 4 7 22 16 13 2 3 3 2 6 32 21 12 25 28 7 4 10 66 36 12 6 12 12 100 71 26 4 6 4 1 5 7 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 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 3 2 2 2 4 4 3 5 22 30 57 75 57 4 2 2 3 3 4 29 43 13 2 2 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 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 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 85 85 d 1H J 46 | 78 77 d 1H J 91 | 71 70 m 1H | 68 68 m 1H | 61 61 d 1H J 46 | 39 39 s 3H | 23 23 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)O)c1cccc2cnccc12 | ir: 0 0 1 1 1 1 2 2 1 1 1 2 1 9 3 2 1 1 5 10 4 16 17 5 3 2 3 2 1 2 1 0 0 1 0 0 0 1 1 4 1 6 2 1 5 3 7 14 2 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 2 3 0 1 3 5 6 2 3 5 21 22 5 3 2 2 2 1 1 4 1 1 1 1 2 4 5 2 3 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 23 3 3 1 2 2 2 2 0 0 1 0 1 1 1 1 1 3 1 1 2 1 2 1 0 2 4 6 1 7 5 24 1 6 5 5 29 2 7 1 1 0 1 1 1 0 0 2 1 0 0 0 0 1 2 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 2 1 1 1 2 7 4 13 17 11 3 1 1 1 5 4 100 5 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 t 1H J 16 | 87 87 dd 1H J 14 45 | 80 79 d 1H J 44 | 79 79 dt 1H J 17 84 | 75 74 dd 1H J 14 80 | 74 74 t 1H J 81 | 39 38 m 1H | 15 15 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(Br)c1ccc(C(=O)OC)cc1 | ir: 15 5 3 5 8 12 4 1 2 1 1 2 13 15 4 4 15 20 4 2 1 1 1 1 1 2 5 3 1 2 1 2 1 1 3 2 1 1 1 1 1 1 2 4 6 6 2 0 1 5 4 0 1 5 11 16 22 6 7 7 1 0 3 4 1 0 1 2 1 2 4 1 1 1 1 5 1 1 4 5 1 1 1 1 1 1 1 1 2 1 8 3 1 2 1 1 1 1 3 4 3 4 4 1 3 1 1 1 1 1 1 2 4 6 7 33 20 4 8 4 5 12 10 6 2 9 4 5 3 1 1 1 1 1 1 1 1 1 1 1 2 4 12 53 21 5 2 1 1 35 1 8 8 2 2 2 1 1 1 1 1 1 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 2 3 5 2 3 5 10 15 28 100 38 5 3 2 2 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 m 2H | 74 73 m 2H | 50 49 m 1H | 39 39 s 2H | 23 22 ddt 1H J 59 68 146 | 20 19 ddt 1H J 59 68 147 | 16 14 m 2H | 10 9 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccc(Nc2ccc(OC3CCCC3)cn2)n1 | ir: 1 1 2 4 4 3 3 1 1 1 1 1 1 1 1 1 4 2 1 1 3 2 5 8 18 16 21 5 5 3 3 2 2 1 2 36 17 9 4 1 1 1 1 0 1 2 1 4 8 25 17 7 22 33 44 6 1 4 1 2 1 1 2 1 1 2 1 2 1 5 23 1 1 3 6 2 1 1 1 1 1 1 1 0 1 1 1 1 1 2 3 4 6 1 2 11 8 1 1 1 1 1 2 24 4 3 1 2 1 2 3 2 1 3 1 1 1 1 2 1 1 1 1 4 23 5 2 1 1 1 1 1 2 3 1 0 0 1 1 0 1 9 7 3 6 2 2 10 18 8 23 10 6 2 5 4 37 9 1 3 2 27 22 3 1 4 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 0 1 1 2 1 1 2 2 1 1 2 5 8 4 3 7 11 6 3 5 7 6 3 1 1 1 1 1 1 0 1 1 2 1 2 1 1 6 3 9 49 100 22 14 7 2 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 79 78 d 1H J 20 | 75 74 s 1H | 73 73 m 1H | 71 70 dd 1H J 19 81 | 69 68 d 1H J 82 | 63 62 d 1H J 31 | 48 47 p 1H J 38 | 39 38 d 3H J 7 | 20 18 m 4H | 18 17 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Oc2cccc([C@H](C)NC(=O)OC(C)(C)C)c2)cn1 | ir: 2 2 2 2 2 1 1 0 1 2 1 1 1 1 1 1 1 0 0 1 0 1 2 7 2 1 4 11 14 10 6 7 2 7 3 1 2 7 2 0 1 1 0 0 0 1 1 10 2 1 1 0 8 3 2 1 1 0 0 1 1 3 1 1 1 0 1 4 2 5 3 2 2 2 1 1 0 0 0 2 1 1 1 0 0 0 4 1 1 2 5 5 1 0 0 0 0 1 4 2 0 1 0 0 1 1 1 3 7 2 1 3 4 2 1 1 0 1 1 2 4 4 4 3 3 2 3 2 3 4 8 2 1 1 1 1 16 4 1 1 10 5 1 3 100 8 2 1 3 14 2 1 5 1 2 10 1 0 1 2 8 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 1 2 1 3 8 5 4 48 14 4 2 2 1 0 1 1 0 1 3 1 0 0 0 0 0 0 0 0 1 2 4 20 12 5 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 19 | 73 72 t 2H J 79 | 71 71 dd 1H J 19 82 | 70 70 dq 1H J 10 79 | 69 69 dt 1H J 11 77 | 68 68 q 1H J 11 | 55 55 d 1H J 73 | 52 51 m 1H | 25 25 d 3H J 7 | 16 16 d 3H J 59 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)O)cc1OCCc1cc(C)ccc1F | ir: 1 1 1 1 1 1 2 3 2 2 3 2 1 4 5 6 5 2 5 4 2 25 100 16 8 2 4 2 4 2 1 2 3 1 2 6 3 0 1 2 3 1 1 2 1 0 1 2 1 0 1 2 4 4 16 6 2 2 1 1 1 2 1 5 2 2 2 7 3 2 4 4 2 3 3 2 9 75 3 6 7 2 3 6 5 2 2 3 3 3 3 10 3 2 2 2 2 4 6 4 2 1 2 1 1 1 1 1 1 1 1 2 1 2 4 7 9 2 2 2 1 2 2 2 3 2 1 6 6 3 1 1 1 1 1 1 1 1 1 1 3 14 30 10 7 3 1 2 3 10 3 13 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 4 5 4 11 36 18 6 3 2 2 2 1 1 2 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 dd 1H J 20 84 | 76 75 d 1H J 20 | 71 70 m 1H | 70 70 m 1H | 69 69 d 1H J 84 | 69 68 dd 1H J 90 101 | 43 42 t 2H J 58 | 39 38 s 2H | 30 29 tdd 2H J 9 36 58 | 23 23 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1CN=[N+]=[N-] | ir: 14 4 3 3 6 6 3 5 7 9 6 2 2 2 4 3 3 4 4 3 2 5 5 2 3 9 15 42 100 18 5 6 5 4 6 4 3 3 4 3 3 2 2 3 3 1 2 2 2 1 2 3 2 1 2 3 2 1 2 2 2 6 7 5 3 3 3 4 3 2 4 5 3 1 5 5 8 5 4 3 1 2 2 3 1 1 2 2 1 1 2 3 1 2 4 4 3 5 8 7 7 6 7 8 5 6 11 15 2 8 5 6 6 3 5 5 3 4 13 7 6 6 5 5 7 10 17 18 9 9 8 7 4 3 4 2 2 1 2 2 2 2 5 4 11 93 96 13 10 77 43 0 0 4 2 0 1 3 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 4 12 16 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 3 3 3 3 2 3 4 4 5 4 7 8 8 7 36 30 6 3 4 2 0 2 3 1 1 1 2 1 1 2 3 2 1 2 2 2 1 2 2 2 5 12 35 45 10 7 8 5 3 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 54 53 d 1H J 66 | 34 33 m 2H | 31 30 ddd 1H J 18 49 110 | 21 20 m 2H | 19 18 m 1H | 19 17 m 3H | 16 15 m 1H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(c1ccccc1Cl)C1CCCC1 | ir: 0 1 0 0 0 1 2 1 0 0 0 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 2 2 0 0 0 0 0 0 1 3 5 1 1 1 0 2 41 16 1 0 1 1 2 5 3 1 1 2 5 3 1 1 1 2 2 4 15 16 6 4 3 31 21 7 7 7 13 5 13 8 14 9 2 1 4 4 3 7 2 1 2 5 3 1 0 6 8 5 6 2 1 1 1 2 1 1 1 1 1 1 2 5 4 9 4 3 4 1 1 1 1 1 1 1 1 2 4 5 11 12 7 3 4 6 2 14 30 11 7 5 9 10 3 1 3 1 0 0 1 1 0 2 6 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 0 2 2 3 1 1 2 1 7 4 3 15 27 15 1 1 2 1 1 1 1 1 1 2 6 8 7 10 9 11 8 4 4 10 91 100 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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; 1HNMR: 75 74 m 1H | 74 73 m 2H | 73 72 ddd 1H J 28 66 75 | 40 40 qd 1H J 7 63 | 22 22 dp 1H J 43 64 | 18 16 m 6H | 16 15 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)ccc1OC(=S)N(C)C | ir: 4 14 58 57 12 11 4 5 2 3 3 5 3 3 3 3 3 4 6 7 6 4 3 2 3 3 5 6 3 3 3 2 2 3 2 2 3 2 3 2 3 3 4 2 2 3 2 2 3 4 3 2 7 39 47 6 5 5 3 4 2 2 4 16 32 14 69 50 17 7 10 2 5 6 5 2 4 4 3 3 4 5 11 16 16 8 4 8 5 18 4 3 4 3 2 2 3 3 5 8 5 4 3 21 5 3 2 2 4 5 0 4 8 8 67 35 18 57 12 20 13 21 22 14 15 13 7 11 9 6 6 3 3 9 5 3 3 2 3 3 6 6 100 9 4 3 3 7 18 15 4 7 11 7 3 4 2 2 2 3 5 2 3 2 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 2 4 4 4 3 2 3 4 3 4 4 6 3 4 5 4 24 31 34 14 64 94 64 10 8 5 3 4 3 3 3 2 2 2 3 2 2 3 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 72 71 dd 1H J 22 90 | 71 71 d 1H J 22 | 71 71 d 1H J 90 | 39 38 s 3H | 33 33 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(CF)cc(=O)[nH]1 | ir: 1 1 2 1 1 1 2 1 1 2 2 3 3 3 3 3 2 3 6 5 3 2 3 3 3 5 3 4 8 3 4 2 2 2 2 1 2 1 2 2 3 5 17 15 16 6 2 2 3 2 4 3 3 3 3 2 2 3 2 2 2 2 2 3 4 5 7 8 7 2 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 2 2 1 1 1 1 1 1 2 3 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 2 1 1 1 2 1 1 5 14 9 3 5 4 2 7 11 50 49 12 8 6 3 1 2 2 1 1 19 18 15 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 6 4 2 1 2 1 1 2 2 1 2 2 2 1 3 3 8 10 3 4 7 12 15 10 6 2 2 11 84 100 4 0 0 2 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 95 95 s 1H | 62 62 dt 1H J 13 26 | 61 60 s 2H | 49 49 d 1H J 13 | 48 48 d 1H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCC1CCN(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)CC1)C(=O)c1c[nH]c(=O)o1 | ir: 4 3 5 5 4 6 4 3 2 3 4 5 7 3 4 3 2 6 3 3 4 3 3 2 2 3 4 4 9 18 50 92 8 4 4 3 5 5 11 8 4 2 8 13 9 6 3 2 2 2 4 3 2 2 2 2 3 3 3 2 2 3 4 6 11 11 7 7 4 3 4 4 3 3 3 3 3 6 11 7 7 5 4 3 4 4 3 2 3 3 4 5 3 6 12 4 3 2 4 2 3 4 5 5 4 5 4 4 5 3 6 2 2 4 4 6 62 8 2 17 8 6 5 7 4 4 5 12 10 4 4 6 11 6 7 7 4 4 6 4 5 4 4 2 2 4 5 3 4 25 8 100 12 0 7 7 5 36 94 5 3 3 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 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 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 3 2 2 2 3 4 3 3 3 3 2 3 3 4 4 10 14 8 10 15 7 6 10 7 5 3 2 3 3 2 2 2 3 2 2 2 3 3 3 5 14 6 25 29 6 3 4 2 3 9 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 98 97 d 1H J 60 | 77 76 d 1H J 156 | 75 75 d 1H J 62 | 75 75 d 2H J 21 | 74 73 t 1H J 22 | 67 66 d 1H J 156 | 38 38 ddd 2H J 54 82 120 | 35 34 ddd 2H J 54 82 120 | 32 32 t 2H J 89 | 30 30 s 2H | 19 18 ddt 2H J 56 82 126 | 17 16 m 4H | 16 15 dp 1H J 56 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3cccnc32)cc1 | ir: 15 3 1 1 1 2 0 4 4 3 3 3 4 4 5 6 18 9 3 2 3 6 5 0 0 1 2 1 1 7 21 10 5 6 1 2 2 12 5 15 17 16 12 5 2 2 2 1 3 2 2 3 6 5 13 6 13 3 1 4 10 3 5 4 3 6 3 6 10 4 3 1 2 1 0 1 5 1 2 4 1 1 1 8 61 5 12 12 4 5 1 1 0 1 1 1 7 4 8 2 5 7 1 1 1 2 1 0 0 0 1 0 1 1 1 1 2 1 2 4 11 2 3 4 2 10 3 1 0 1 1 1 0 1 2 9 5 27 2 0 3 21 29 61 23 9 4 6 7 3 2 4 3 1 2 9 2 0 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 2 2 4 20 22 100 45 5 6 11 2 1 1 2 1 0 1 1 1 1 0 0 1 0 1 1 2 2 3 7 4 7 2 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 dd 1H J 20 35 | 85 85 dd 1H J 21 68 | 81 81 m 2H | 80 79 t 1H J 57 | 79 79 m 2H | 77 77 s 1H | 75 74 m 2H | 74 73 m 3H | 73 72 m 3H | 72 71 m 2H | 46 45 dt 2H J 9 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(-c2ccc(-c3ccc4occc4c3)cc2F)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O | ir: 12 5 16 4 0 2 4 2 1 2 3 2 0 2 3 2 1 2 3 3 0 2 3 2 2 2 3 1 1 2 3 2 2 20 17 4 6 7 6 23 50 8 8 4 2 5 4 5 2 9 4 3 17 51 65 22 47 3 3 5 6 15 10 10 10 6 3 2 18 14 3 3 18 6 4 4 2 7 44 3 4 2 2 5 3 4 11 5 5 6 2 3 9 13 6 10 57 18 3 3 3 5 8 9 7 11 65 8 11 14 7 13 18 14 4 10 3 12 10 11 4 8 20 10 9 7 3 4 4 3 3 18 3 3 22 10 6 1 0 4 4 8 12 8 3 4 7 9 24 18 27 21 5 13 5 3 3 11 5 3 2 7 1 7 6 1 1 3 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 1 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 0 0 1 2 0 1 2 2 1 1 2 1 0 1 2 2 0 1 3 7 2 3 5 3 3 8 6 5 9 14 54 17 32 24 32 84 100 81 5 15 8 7 2 4 4 2 2 1 3 2 3 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 79 79 m 2H | 77 76 d 1H J 16 | 76 75 dd 1H J 21 72 | 75 75 m 2H | 74 73 dd 1H J 22 121 | 73 73 t 1H J 19 | 41 41 m 1H | 39 38 ddd 1H J 7 56 111 | 38 37 m 1H | 36 36 dddd 1H J 18 55 72 125 | 36 35 s 2H | 35 34 m 2H | 25 24 ddtd 1H J 20 37 55 93 | 20 19 m 2H | 18 17 m 1H | 11 10 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. |
COc1ccc2c(c1)C(O)(c1nccs1)OC2=Cc1c(Cl)cncc1Cl | ir: 0 2 2 2 2 2 3 1 0 2 4 1 1 2 2 3 1 2 2 1 0 3 4 1 1 2 4 1 3 5 3 1 1 2 2 2 9 8 5 3 9 4 4 0 1 2 2 0 1 4 2 0 2 3 2 1 8 7 4 4 3 3 2 1 6 7 10 14 4 2 3 5 5 5 4 4 4 5 5 10 11 9 3 3 3 5 4 4 9 3 2 1 2 2 4 6 3 10 2 1 3 6 1 1 3 2 3 8 6 2 12 13 4 3 5 6 4 2 2 4 8 15 21 8 2 2 4 7 22 6 1 2 2 1 1 2 7 4 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 2 3 4 2 1 1 2 1 1 1 2 2 2 2 2 3 1 3 5 1 0 1 2 1 0 1 2 1 0 3 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 2 1 1 1 2 1 1 2 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 2 3 4 2 5 7 25 100 31 9 3 1 2 3 3 5 3 3 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 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 1 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; 1HNMR: 84 84 s 2H | 77 77 d 1H J 33 | 75 74 d 1H J 81 | 74 73 d 1H J 33 | 70 70 d 1H J 22 | 68 68 dd 1H J 21 80 | 65 65 s 1H | 56 56 s 1H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](CO)c1ccc(F)cc1 | ir: 1 4 5 4 2 3 6 3 1 3 5 2 0 4 1 4 5 4 5 2 1 4 4 2 1 4 4 2 2 4 4 1 6 4 3 3 2 4 3 1 1 4 3 1 2 5 3 0 2 5 3 1 24 4 18 36 34 8 5 1 5 5 7 2 6 5 4 7 13 18 4 1 4 6 2 0 4 5 2 1 4 6 1 0 64 96 46 70 100 62 37 6 4 8 7 12 13 5 3 3 4 4 2 2 5 3 1 2 4 2 1 2 4 2 3 5 7 3 5 4 8 7 4 4 5 4 4 9 7 4 5 5 4 2 1 3 3 1 1 3 3 2 2 3 4 5 56 38 18 3 15 6 4 6 3 3 3 1 2 3 3 1 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 3 2 3 3 3 1 2 4 2 1 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 4 8 6 2 20 32 23 38 36 18 6 4 3 10 80 34 28 4 2 2 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 2 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 72 72 m 2H | 70 70 m 2H | 39 38 ddd 1H J 50 61 114 | 36 35 ddd 1H J 50 61 116 | 30 29 qt 1H J 50 71 | 26 26 t 1H J 61 | 13 13 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC(=O)C(c2ccccc2)(c2ccc(Br)cc2)N1 | ir: 2 3 6 3 2 4 9 19 5 5 6 4 3 7 3 3 4 2 2 2 2 2 2 2 2 3 3 3 4 4 4 8 4 6 7 3 2 4 3 13 3 12 7 1 36 100 20 10 4 0 2 5 5 3 5 7 4 2 4 6 3 2 3 4 3 2 4 5 3 4 19 3 2 2 3 3 3 4 3 3 2 2 4 3 2 3 3 3 3 4 3 3 2 2 3 3 2 3 3 3 2 2 3 2 3 4 3 2 2 2 3 3 3 3 8 4 19 5 3 4 27 3 4 2 2 4 5 3 2 3 3 2 3 4 4 5 3 3 3 2 2 3 3 6 6 6 6 20 7 5 6 7 6 7 3 2 3 3 3 2 4 9 49 37 5 4 3 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 2 2 3 4 4 6 10 14 13 4 6 4 3 3 3 4 3 3 3 3 2 2 2 3 3 2 3 3 3 6 29 33 17 11 7 7 3 3 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 92 91 s 1H | 76 76 s 1H | 76 75 m 2H | 75 74 m 6H | 73 73 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)c1ccnnc1 | ir: 4 3 4 13 6 7 2 10 5 6 11 7 16 13 29 10 7 6 11 10 13 17 9 21 3 21 12 10 8 37 7 16 4 3 5 4 10 15 44 18 8 4 4 8 3 4 5 14 22 3 5 4 6 9 5 10 8 5 1 0 16 3 2 2 7 2 20 7 3 5 3 5 5 10 19 7 2 3 5 2 3 4 5 12 8 13 8 3 3 9 3 7 4 16 3 12 37 6 2 3 5 2 1 1 2 3 1 4 18 4 3 2 4 7 4 2 2 9 4 5 7 2 3 4 2 1 2 2 2 2 3 2 2 28 2 2 2 1 1 4 12 28 3 8 8 28 11 2 2 6 17 4 4 34 32 7 2 5 4 15 81 25 3 4 2 0 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 7 3 6 3 9 53 13 6 7 7 62 9 9 4 2 2 1 1 2 2 2 2 4 100 16 2 3 2 4 26 14 4 2 1 11 75 33 11 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; 1HNMR: 97 97 d 1H J 20 | 88 88 d 2H J 46 | 81 81 dd 1H J 19 43 | 75 75 d 1H J 77 | 74 74 t 1H J 74 | 74 73 dd 1H J 14 74 | 70 70 m 1H | 70 70 dd 1H J 10 20 | 69 69 dd 1H J 13 73 | 67 67 s 2H | 62 62 s 1H | 30 29 dtt 1H J 8 66 132 | 13 12 dd 6H J 7 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C[C@H](Cc1ccc(F)cc1F)[C@@H](OCc1ccccc1)[C@H](C)OCc1ccc(OC)cc1 | ir: 2 2 2 1 2 2 3 1 3 4 4 4 3 3 2 3 2 3 4 3 2 2 1 2 6 2 2 2 4 4 7 3 4 3 3 2 5 4 5 24 22 4 5 2 2 5 8 3 8 1 2 6 2 0 50 5 5 3 3 3 3 5 7 10 4 8 20 15 14 14 14 17 10 13 3 1 3 3 3 3 3 2 1 2 2 5 9 6 7 10 2 2 2 3 10 5 3 3 7 2 4 1 2 2 3 2 1 2 4 3 7 3 3 4 2 2 3 4 4 5 5 5 4 2 4 3 3 4 4 8 3 3 3 5 2 6 6 2 6 6 2 5 4 6 3 2 3 16 18 27 12 7 33 3 2 2 2 1 2 2 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 3 2 2 3 13 2 5 8 7 24 46 100 24 14 7 10 7 3 11 5 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; 1HNMR: 74 73 m 5H | 73 72 m 1H | 72 71 dt 2H J 9 83 | 69 69 s 1H | 69 68 m 3H | 59 57 m 1H | 53 53 dt 1H J 22 158 | 52 51 dt 1H J 22 107 | 47 46 dt 1H J 7 117 | 46 45 m 2H | 45 44 dt 1H J 9 117 | 38 37 m 4H | 37 36 ddp 1H J 16 61 92 | 28 27 m 2H | 27 26 dddt 1H J 9 35 101 119 | 12 12 dd 3H J 16 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC=C[C@H]1CO | ir: 11 10 12 15 0 64 11 8 11 8 17 24 15 5 9 7 11 9 4 4 5 2 4 8 6 6 50 21 4 1 1 5 4 1 2 4 6 1 2 6 2 2 3 2 3 1 2 2 2 1 1 2 2 2 2 2 2 1 3 3 2 2 10 5 2 1 2 2 2 6 2 2 2 4 2 2 1 1 2 2 2 2 2 2 2 3 2 2 5 9 64 40 25 14 29 13 4 5 4 2 2 2 3 2 1 2 3 2 2 1 2 3 35 15 9 4 1 3 4 6 2 4 4 6 1 3 4 10 14 12 6 11 16 4 3 1 2 4 9 2 1 2 2 1 1 2 2 2 2 1 6 39 19 4 3 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 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 3 2 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 3 2 1 3 3 2 2 3 3 3 2 6 6 27 15 22 15 6 4 5 5 7 100 23 6 5 3 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 60 59 m 2H | 44 43 m 2H | 41 39 m 2H | 38 37 dddd 1H J 9 50 61 101 | 33 32 t 1H J 62 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Nc1nc2cc(Cl)c(Cl)cc2nc1OC | ir: 5 5 4 3 2 3 9 11 12 4 3 3 3 3 3 6 5 8 15 12 16 19 8 17 10 12 5 11 17 14 5 3 6 7 4 4 4 3 6 3 7 8 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 4 5 2 3 3 3 2 8 3 2 3 25 7 8 3 3 5 6 5 3 4 6 4 3 3 3 3 3 3 3 3 3 4 5 6 22 5 3 3 3 3 2 2 3 3 3 16 14 9 15 10 4 3 4 7 3 6 3 3 4 6 7 8 4 3 2 7 5 4 3 3 3 3 3 3 4 3 3 4 4 3 45 12 3 3 3 3 3 5 6 6 71 100 96 1 7 91 46 11 5 0 2 4 3 2 2 5 3 2 2 3 3 2 2 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 6 5 9 9 10 13 5 3 3 3 3 3 3 4 4 3 4 4 3 3 3 3 3 3 5 5 5 27 22 34 37 5 3 4 4 3 3 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3; 1HNMR: 80 80 s 2H | 78 78 s 1H | 42 42 q 2H J 63 | 41 41 s 3H | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Cl)cc1-c1c(C(N)=NO)cc(Br)cc1-c1ccc(O)cc1 | ir: 5 4 3 5 12 8 22 6 7 16 5 10 6 9 7 8 15 16 4 9 9 14 4 10 8 8 10 4 4 2 3 3 5 4 6 5 6 5 7 3 4 2 3 2 3 2 3 2 4 3 3 7 8 32 9 15 7 7 3 2 5 2 4 3 3 5 8 12 16 3 3 2 3 2 3 2 4 5 8 18 51 32 7 12 6 1 5 9 6 2 8 6 11 5 5 15 7 3 2 3 6 13 3 2 1 2 5 1 1 1 1 1 2 1 1 2 1 3 8 7 6 3 1 2 2 3 1 1 2 2 1 2 2 7 1 3 5 8 2 3 3 8 5 8 6 8 41 44 12 8 26 16 36 11 10 10 2 5 2 2 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 2 2 2 2 4 5 10 24 31 13 4 4 3 2 3 6 22 11 3 2 2 1 2 2 2 3 8 38 5 1 1 2 1 1 2 2 2 7 12 100 30 4 2 3 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 d 1H J 22 | 78 78 d 1H J 22 | 74 74 d 1H J 25 | 73 73 dd 1H J 24 69 | 72 72 dq 1H J 10 69 | 72 71 m 2H | 69 69 s 1H | 68 67 m 2H | 58 58 s 2H | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C=O)c(Cl)n1 | ir: 7 4 2 5 7 17 10 12 7 3 1 5 7 5 1 5 7 2 2 15 12 23 11 10 6 3 3 5 6 4 4 6 6 17 43 73 40 19 7 14 13 6 10 16 8 3 3 7 5 5 7 41 65 59 25 23 9 9 8 12 6 3 8 13 10 35 6 8 4 3 6 7 3 2 5 6 3 2 7 7 3 2 6 10 10 12 8 7 6 2 5 5 1 2 6 4 1 4 8 5 1 3 6 6 11 9 7 6 5 7 7 4 0 3 7 4 1 5 9 16 100 7 6 3 1 4 7 6 1 5 6 2 1 6 15 24 90 62 7 8 5 4 4 19 42 32 21 21 4 7 6 2 25 31 41 3 5 8 7 33 15 7 5 1 3 6 4 0 3 6 3 0 3 6 3 0 4 6 3 0 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 5 2 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 3 6 4 1 3 6 3 0 3 6 3 0 3 6 3 1 4 6 3 1 4 5 3 1 4 5 2 1 4 5 2 1 4 5 2 2 4 5 2 2 5 4 2 2 5 4 1 2 5 4 2 3 7 4 1 2 5 3 1 3 6 4 0 6 9 7 6 12 28 15 12 11 8 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1; 1HNMR: 80 79 d 1H J 86 | 68 68 d 1H J 86 | 40 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H](O)[C@H]1O | ir: 1 1 1 1 3 2 2 2 1 1 1 1 0 1 2 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 0 2 3 3 6 8 4 2 3 1 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 1 1 2 1 0 0 1 1 0 0 0 2 1 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 1 1 1 2 1 4 2 2 1 1 2 4 19 53 100 7 3 2 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 dd 2H J 31 51 | 77 77 dd 2H J 31 51 | 45 44 dddd 1H J 20 38 48 70 | 41 40 ddd 1H J 40 56 71 | 40 39 m 2H | 32 32 d 1H J 57 | 22 21 dddd 1H J 20 46 71 120 | 20 19 ddt 1H J 46 73 121 | 19 17 m 2H | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1 | ir: 4 3 4 3 2 2 2 3 1 2 1 3 1 2 3 7 4 3 2 1 2 2 1 3 3 2 13 12 2 5 3 2 2 2 7 2 1 3 3 2 1 5 6 3 2 2 6 18 8 3 1 2 3 6 18 14 3 4 4 6 4 4 2 4 5 2 1 1 6 6 6 6 17 14 10 4 3 2 3 4 2 2 2 3 11 6 16 73 31 8 6 3 11 14 7 2 2 1 2 1 2 3 3 1 2 2 4 6 4 4 1 3 2 1 1 1 2 4 2 3 3 5 4 4 3 1 1 2 3 3 4 3 3 2 3 3 4 5 4 4 4 2 1 2 5 21 31 0 1 3 3 24 32 10 2 1 1 2 2 2 1 4 3 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 3 2 1 2 3 3 2 2 11 6 5 7 10 13 10 19 27 21 11 7 7 7 2 23 100 62 8 2 0 2 3 1 1 1 2 1 1 1 2 2 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; 1HNMR: 74 73 m 2H | 73 72 m 2H | 60 58 ddt 1H J 88 112 167 | 52 51 m 3H | 51 50 m 1H | 41 41 m 1H | 37 37 dt 2H J 15 88 | 32 31 dhept 2H J 69 93 | 14 13 dd 12H J 14 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCCc1ccc2ncccc2n1 | ir: 5 4 5 4 2 1 1 2 2 4 3 2 3 2 2 2 2 1 4 4 1 2 2 2 4 11 25 42 17 11 9 2 2 1 1 4 2 3 4 12 18 7 2 2 1 1 1 2 2 3 2 1 1 1 7 27 14 6 3 2 2 3 4 8 9 7 3 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 3 2 1 4 10 5 1 1 2 3 15 7 5 5 4 1 1 0 2 13 3 3 3 3 4 4 13 4 3 2 4 3 2 2 3 7 12 8 3 1 3 2 3 9 11 9 6 4 3 1 6 2 4 2 2 35 16 18 21 26 64 25 29 17 100 10 2 3 3 5 5 10 4 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 3 1 2 2 1 2 1 2 3 3 7 10 9 16 11 57 12 4 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 3 7 26 39 31 15 3 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 88 88 dd 1H J 22 46 | 86 85 d 1H J 80 | 82 81 dd 1H J 22 73 | 78 77 dd 1H J 45 74 | 73 72 dt 1H J 8 79 | 55 54 t 1H J 58 | 34 34 q 2H J 54 | 30 29 td 2H J 9 53 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C(=O)c1ccc(O)cc1O | ir: 3 2 3 1 1 2 2 2 2 2 2 2 1 2 3 3 2 3 3 2 2 3 3 4 3 4 9 6 4 24 23 9 4 3 2 2 3 2 2 3 3 23 20 7 8 3 5 2 2 1 2 1 1 1 2 5 6 3 2 2 2 3 2 2 3 7 4 2 2 2 2 2 1 2 3 3 2 2 4 5 33 14 7 3 5 8 4 2 2 2 4 5 14 4 2 2 1 2 3 4 5 22 12 3 2 2 1 1 2 5 6 3 3 2 2 2 1 1 2 2 4 7 2 2 2 2 4 2 1 1 1 1 1 1 1 3 4 4 2 1 1 2 2 2 9 6 7 2 2 3 2 2 6 6 5 2 2 2 2 3 2 1 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 4 2 1 2 4 6 26 15 5 13 38 32 14 14 100 32 0 3 4 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 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; 1HNMR: 97 97 s 1H | 77 77 dd 1H J 16 80 | 74 73 m 1H | 73 73 m 1H | 70 70 m 2H | 64 63 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. |
COCOc1cc(C(=O)NC(C)(C)c2ccccc2)ccc1OC | ir: 1 1 1 1 2 1 1 1 1 1 1 1 0 2 5 5 3 4 2 4 1 4 3 1 1 4 2 3 2 4 8 9 3 4 4 1 1 2 3 3 15 23 34 17 4 2 2 4 2 4 1 0 1 2 1 1 4 2 2 3 1 4 2 6 5 4 8 3 9 13 5 4 4 6 3 1 3 2 4 1 1 1 1 1 1 1 1 1 1 1 4 3 2 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 4 3 3 1 2 2 3 2 1 2 2 3 2 1 3 1 2 4 2 1 2 12 3 1 1 2 3 9 60 22 21 8 1 63 1 2 2 2 2 6 1 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 4 4 6 12 100 14 8 2 0 2 2 1 0 1 1 1 1 2 2 1 1 1 1 1 1 2 4 6 10 20 4 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 77 s 1H | 76 76 dd 1H J 21 85 | 74 74 d 1H J 20 | 74 74 m 2H | 73 72 m 4H | 70 69 d 1H J 84 | 52 52 s 2H | 39 38 s 3H | 35 35 s 3H | 17 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc2c(C3CCCCC3)c[nH]c2c1 | ir: 1 2 10 2 1 2 0 1 1 0 0 0 0 0 2 1 1 5 0 1 5 0 0 2 2 8 31 3 1 1 1 0 0 1 2 2 0 0 1 0 0 0 0 0 0 0 0 0 1 2 0 1 1 22 12 5 2 1 1 1 1 1 1 0 4 9 17 6 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 10 3 3 1 2 1 1 1 1 1 0 1 1 2 1 1 3 4 21 6 3 3 1 1 12 29 3 6 2 1 1 1 3 2 18 1 1 1 1 1 1 1 1 1 1 3 0 1 1 1 3 2 1 1 0 1 1 100 12 0 1 5 1 0 0 1 5 0 1 53 14 2 1 1 1 1 1 1 5 2 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 1 2 3 2 1 1 1 1 2 2 5 20 7 16 19 10 10 34 4 1 4 1 1 1 3 1 1 0 1 2 1 0 3 1 1 1 1 1 3 13 8 4 9 1 0 0 0 0 0 0 0 0 2 2 1 0 2 2 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 d 1H J 71 | 77 77 d 1H J 82 | 76 76 d 1H J 20 | 74 73 m 1H | 73 73 dd 1H J 21 83 | 28 27 pd 1H J 7 59 | 20 19 m 2H | 17 16 m 4H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(CC1CCCCC1)NCCCCN1CCN(c2cccc(F)n2)CC1 | ir: 3 6 6 4 4 10 6 15 1 1 1 1 2 1 1 1 0 1 0 1 0 0 0 0 0 0 1 2 1 1 1 1 1 5 3 1 1 4 3 1 1 0 1 2 3 9 8 24 6 4 1 1 1 2 4 2 3 3 1 4 19 7 13 5 2 3 3 1 8 13 9 9 18 6 3 1 1 2 7 4 18 7 3 20 10 8 2 31 1 2 1 3 1 2 1 1 2 2 3 4 2 14 9 9 6 32 36 11 4 9 6 3 3 2 5 3 0 3 4 3 2 2 1 1 5 4 4 5 3 3 4 1 11 3 2 6 1 4 3 2 18 3 1 2 15 2 1 0 0 1 1 0 0 2 3 3 1 10 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 2 5 4 2 1 1 0 1 2 2 7 2 4 10 5 2 1 1 0 0 0 0 0 1 1 1 1 0 0 1 0 0 2 4 32 100 9 3 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 ddd 1H J 49 69 79 | 70 70 ddd 1H J 13 79 103 | 68 68 dd 1H J 11 69 | 46 45 t 1H J 62 | 36 36 m 4H | 30 29 m 4H | 28 27 m 4H | 25 25 t 2H J 57 | 21 20 tp 1H J 71 93 | 17 13 m 15H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCOc1ccc(N)c(S)c1 | ir: 2 2 3 5 5 5 5 6 6 4 4 1 2 2 3 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 2 1 4 5 2 1 1 2 3 2 0 7 1 1 1 1 1 1 1 1 1 1 2 1 2 3 1 3 2 3 1 1 5 5 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 4 2 2 2 6 100 7 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 1 1 1 1 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 6 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 12 0 1 1 0 0 1 1 1 3 5 24 39 7 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0; 1HNMR: 68 68 m 2H | 66 66 dd 1H J 22 82 | 51 50 s 2H | 47 47 s 1H | 41 41 s 2H | 37 36 q 2H J 74 | 12 11 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1 | ir: 6 3 9 7 4 4 7 3 3 5 3 3 4 3 3 2 2 2 2 2 3 2 2 3 6 4 5 2 2 2 2 2 2 3 1 7 17 6 3 1 2 2 3 2 2 1 1 2 2 2 2 4 4 6 38 7 5 3 3 2 2 2 3 2 8 20 5 4 3 2 2 1 3 1 2 2 2 1 1 1 2 6 2 2 1 1 1 1 1 2 3 5 3 1 2 2 3 2 3 2 2 2 1 1 2 2 4 3 5 4 6 7 3 5 2 3 2 2 3 2 2 2 1 2 2 6 2 2 2 2 3 3 3 2 2 3 1 2 1 1 1 2 2 2 6 46 100 49 35 3 2 2 2 1 2 1 2 3 10 38 14 0 1 3 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 1 2 3 3 3 6 4 3 5 6 3 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 1 3 7 17 19 20 21 8 4 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 61 60 q 1H J 48 | 60 60 m 2H | 40 40 dd 1H J 38 139 | 39 39 dd 1H J 66 139 | 39 38 dp 1H J 48 81 | 36 35 pd 1H J 46 77 | 31 30 d 3H J 48 | 28 27 m 1H | 20 19 dddd 1H J 45 53 77 137 | 19 18 dddd 1H J 46 52 79 124 | 18 16 m 6H | 15 14 m 7H | 13 12 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccncc1)C(F)(F)F | ir: 7 9 6 8 8 5 1 5 7 4 3 6 10 10 16 55 46 86 18 13 10 5 3 10 8 3 2 6 9 6 12 12 71 32 13 13 7 4 5 6 6 4 10 15 16 8 13 12 6 2 4 8 4 1 4 7 4 2 5 8 7 5 25 21 21 76 52 59 27 45 50 69 45 43 27 20 10 8 5 10 6 5 20 6 16 10 21 54 88 34 43 27 19 6 28 9 7 13 66 59 100 65 62 40 13 8 8 6 9 7 21 36 50 51 29 12 11 8 9 15 17 10 16 12 1 7 13 9 7 11 9 10 5 5 7 3 3 5 6 3 3 6 6 5 3 11 20 37 51 20 7 9 5 8 6 4 8 11 14 78 78 64 14 0 4 10 5 0 4 9 4 1 5 7 4 1 5 7 4 1 5 7 4 1 5 7 3 2 5 6 3 2 5 6 3 2 5 6 3 3 6 6 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 5 2 4 6 4 2 4 7 4 1 4 7 4 1 4 6 4 2 4 6 4 2 5 6 3 2 5 6 4 2 5 6 3 2 5 6 3 3 5 5 3 3 6 5 3 3 6 5 2 3 6 6 6 6 9 8 2 5 7 5 3 6 13 16 4 19 26 13 18 34 67 89 80 40 16 10 6 6 7 4 3 5 6 4 3 5 5 4 3 5 6 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 2 3 5 5 2 3 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 3 2 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 2 4 6 4 2 4 6 4 2 4 6 4 2; 1HNMR: 86 85 m 2H | 73 73 dt 2H J 8 34 | 37 35 m 1H | 14 13 dq 3H J 35 92 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(Cl)c2nc3n(c2c1C)[C@@H](C)COC3 | ir: 6 3 12 17 9 6 2 4 6 4 3 5 19 15 46 58 23 8 4 8 8 16 21 42 31 21 11 5 3 4 4 7 10 3 3 4 3 4 4 5 8 29 56 15 4 4 5 4 3 3 21 11 11 11 6 5 3 3 4 5 4 7 11 41 8 3 5 9 7 16 11 5 10 10 28 10 16 7 5 8 7 7 6 4 5 5 16 6 3 3 5 4 6 6 6 3 3 3 4 5 8 10 6 5 10 7 6 12 10 15 12 11 6 5 5 11 11 16 28 22 22 23 24 11 22 14 8 8 12 23 31 23 12 29 41 20 14 12 4 6 5 3 6 100 2 8 33 0 1 5 4 2 3 8 45 6 41 10 3 2 3 4 3 1 3 4 3 2 2 4 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 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 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 4 4 8 7 4 2 5 11 8 7 4 6 8 14 8 28 41 28 9 8 4 3 4 4 3 3 2 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2; 1HNMR: 47 46 d 1H J 132 | 46 46 d 1H J 130 | 44 43 qdd 1H J 12 39 66 | 39 39 dd 1H J 11 101 | 37 36 dd 1H J 40 101 | 25 25 d 6H J 104 | 13 13 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc(-c2cccc(O)c2)nc(NC2CCCC2)c1N | ir: 7 9 14 8 2 5 4 7 4 4 4 3 4 7 4 7 7 13 6 5 7 9 13 16 10 6 22 17 29 8 9 21 8 6 7 5 5 4 4 5 4 8 4 3 28 6 4 4 4 4 3 2 2 2 2 3 3 4 2 3 3 6 3 2 4 2 2 2 6 2 3 3 3 2 5 4 3 3 4 6 7 6 17 9 74 24 8 3 4 3 2 2 3 4 2 2 3 2 3 2 2 2 2 2 2 3 3 5 5 6 2 4 3 5 5 3 3 8 6 5 4 3 2 6 5 4 9 10 4 5 4 2 2 2 2 2 2 4 6 5 9 4 100 18 3 4 5 18 4 3 3 0 28 5 13 20 9 2 2 5 7 3 8 3 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 1 2 1 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 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 4 3 3 2 3 3 2 5 12 3 6 16 4 3 2 2 3 3 4 46 16 6 4 2 2 2 2 2 3 2 17 5 2 4 6 7 15 23 5 3 5 8 65 14 4 3 2 2 2 2 2 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 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 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 77 77 ddd 1H J 11 22 93 | 75 75 t 1H J 22 | 74 73 dd 1H J 83 94 | 70 70 s 1H | 69 68 ddd 1H J 13 22 84 | 68 68 d 1H J 68 | 62 62 s 2H | 44 43 q 2H J 64 | 39 38 dddd 1H J 9 29 38 69 | 20 19 m 2H | 17 16 m 5H | 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. |
COC(=O)c1c(CNC(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 | ir: 8 5 7 9 9 8 4 3 4 3 4 10 7 5 2 7 5 2 1 7 5 2 2 5 7 3 2 4 4 3 6 12 4 3 11 9 4 14 23 30 60 74 24 9 11 9 10 14 5 0 3 4 6 5 22 12 8 1 3 5 2 1 6 8 23 40 17 8 5 25 6 6 12 5 4 4 2 2 8 4 1 1 2 3 3 2 5 4 2 8 6 3 1 1 3 5 1 5 9 4 1 1 4 4 2 10 6 3 1 2 3 2 6 7 8 3 1 4 5 8 6 11 22 5 2 5 7 5 8 12 9 3 4 5 3 20 3 31 11 3 4 9 31 17 59 25 18 18 6 13 100 39 8 7 4 3 3 7 14 4 3 10 17 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 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 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 3 3 2 1 2 3 2 1 3 3 3 2 6 10 12 11 32 52 39 12 11 7 3 4 2 3 2 1 2 3 2 1 3 3 2 2 4 3 4 3 10 10 33 6 5 4 1 2 3 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 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 1 2 2 1 2 2 2 1; 1HNMR: 85 84 t 1H J 58 | 81 81 d 1H J 89 | 79 78 m 2H | 77 76 d 1H J 22 | 75 74 m 3H | 74 73 m 3H | 72 71 ddd 2H J 18 30 54 | 46 46 d 2H J 59 | 38 37 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(CBr)c1 | ir: 2 3 4 4 9 3 1 2 4 2 2 2 3 1 1 1 2 6 10 3 4 1 1 1 3 0 0 1 3 1 1 3 2 8 15 2 1 1 2 4 4 3 2 5 4 11 9 10 14 21 3 5 2 3 3 3 2 1 1 3 4 3 3 3 4 1 1 8 14 10 6 3 13 5 14 11 29 8 13 13 10 8 23 13 3 5 11 12 9 4 4 23 5 5 8 5 6 6 4 5 8 6 8 2 4 6 15 18 4 2 1 1 1 1 2 1 3 6 3 5 14 7 2 5 10 5 7 12 19 10 7 18 6 13 13 2 2 1 2 3 15 9 2 1 2 1 0 0 0 1 1 1 9 1 2 5 1 1 1 3 4 1 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 3 4 2 1 2 1 5 5 2 2 4 2 4 10 17 17 21 29 100 7 11 2 2 1 2 2 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3H | 72 71 tt 1H J 9 20 | 59 59 dt 1H J 39 148 | 58 58 dt 1H J 13 148 | 45 45 d 2H J 9 | 36 36 t 2H J 8 | 33 33 dd 2H J 13 38 | 27 26 q 2H J 66 | 12 12 s 8H | 11 11 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC[C@H]1C[C@@H]1c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2C[C@@H](C)CC2(C)C)n1 | ir: 11 5 15 8 11 5 10 7 9 20 13 10 15 5 2 8 17 15 3 5 11 8 9 12 9 12 11 6 10 4 6 9 4 3 25 9 3 5 8 4 8 9 16 59 19 23 34 91 18 22 9 4 3 8 12 10 6 4 8 3 2 3 4 3 12 35 22 6 4 2 3 2 2 1 5 5 2 5 19 19 5 13 4 8 22 18 3 2 7 7 4 9 3 2 1 2 1 2 3 2 2 4 3 1 2 5 6 12 4 2 1 1 0 2 4 3 1 1 2 3 3 6 2 1 2 2 2 10 7 7 4 2 4 8 7 7 22 100 75 29 9 9 8 22 40 4 3 3 8 12 43 5 5 13 38 37 8 90 13 7 4 3 7 3 1 1 0 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 0 0 0 1 1 2 3 2 1 1 1 2 1 1 1 0 3 5 5 5 8 9 17 60 35 3 6 6 5 2 1 2 1 2 1 2 1 0 3 7 6 6 54 11 4 9 9 14 45 34 6 3 4 27 43 3 4 5 2 3 3 2 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 78 78 d 1H J 86 | 77 77 dd 1H J 13 86 | 77 76 dd 1H J 73 86 | 70 70 d 1H J 87 | 68 67 dd 1H J 13 73 | 65 65 s 2H | 40 40 dd 1H J 41 125 | 38 37 dd 1H J 57 126 | 34 34 dd 1H J 56 107 | 33 33 s 3H | 32 32 dd 1H J 56 107 | 22 21 dddd 1H J 7 59 67 95 | 20 19 tdt 1H J 56 80 92 | 18 17 m 2H | 16 15 dd 1H J 50 118 | 15 14 td 1H J 58 92 | 14 14 s 3H | 13 13 s 3H | 13 12 ddd 1H J 68 81 93 | 10 9 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC | ir: 4 11 8 6 5 4 6 3 4 4 5 2 2 2 3 2 3 4 4 2 2 2 3 3 4 4 5 12 7 11 100 21 21 4 8 8 5 12 3 4 3 3 3 2 2 3 2 2 2 2 2 3 2 2 2 3 3 2 2 2 2 3 7 2 2 5 3 2 2 2 4 4 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 6 3 0 10 2 2 3 2 2 3 4 9 8 13 5 5 4 4 6 7 9 8 10 12 12 20 9 4 6 4 3 3 4 9 6 5 3 2 2 3 3 2 2 3 5 9 4 9 24 63 15 6 6 89 8 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 2 3 4 3 3 2 3 4 7 6 4 10 25 5 2 3 3 2 2 2 2 2 2 2 2 2 2 3 4 2 2 2 2 2 2 2 3 4 5 23 72 15 6 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 54 53 d 1H J 81 | 43 42 dt 1H J 63 81 | 37 37 s 2H | 18 17 dtd 1H J 63 88 140 | 16 15 m 1H | 15 12 m 5H | 14 14 s 8H | 9 8 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1n[nH]c(I)c1Cl | ir: 3 6 5 2 0 3 4 4 5 6 10 5 6 4 2 1 1 1 1 1 1 2 2 3 3 8 4 1 0 1 1 1 1 1 1 1 1 3 18 9 2 2 2 2 3 4 2 1 1 2 1 1 6 4 3 2 5 23 12 5 4 2 2 1 2 6 65 16 7 42 5 2 2 2 1 2 3 7 37 24 5 1 1 2 2 3 2 3 1 4 24 58 100 27 5 2 3 2 1 2 5 8 6 12 22 14 29 94 35 16 4 18 39 12 5 12 4 7 10 5 8 8 4 17 10 4 12 17 5 2 1 2 2 1 2 2 2 0 0 1 1 1 1 3 1 1 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 0 1 1 1 1 1 1 1 0 1 2 2 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 2 2 1 1 1 1 1 1 2 1 0 2 3 3 4 6 12 4 1 2 3 4 9 13 11 14 12 41 11 6 2 2 3 1 1 1 2 2 1 2 6 67 42 5 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 38 38 t 3H J 60 | 33 32 s 3H | 31 31 t 2H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3N(C)C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1 | ir: 12 3 4 4 5 3 4 5 6 4 1 4 5 2 1 4 9 9 5 6 10 4 11 5 6 3 4 4 4 2 2 4 3 1 4 4 4 2 3 5 4 3 4 6 3 1 6 4 3 2 4 3 10 10 35 20 8 43 15 11 6 2 7 9 10 5 8 12 17 9 11 8 5 13 10 8 3 2 6 8 5 4 8 5 3 2 8 7 8 18 19 26 24 15 17 17 7 7 14 5 5 4 4 4 2 2 5 8 4 5 14 21 11 6 13 4 5 5 6 5 3 5 9 13 4 5 14 11 9 4 5 4 3 4 6 2 1 3 4 2 2 3 5 38 4 15 5 4 3 10 19 55 14 20 65 9 28 8 4 3 3 4 4 6 8 27 4 0 3 5 3 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 4 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 3 5 4 2 4 8 10 4 10 100 14 10 7 6 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1; 1HNMR: 73 73 m 2H | 72 72 d 1H J 77 | 69 69 m 2H | 66 66 dd 1H J 22 77 | 57 57 d 1H J 22 | 29 29 d 13H J 35 | 29 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N[C@@H](Cc2ccc3[nH]cc(CCO)c3c2)CO1 | ir: 3 4 2 8 11 8 9 4 9 14 22 8 3 7 3 2 2 3 4 4 5 6 8 3 26 7 2 3 4 2 2 1 1 2 2 9 3 4 19 82 15 10 5 2 3 5 3 3 1 6 4 2 3 41 2 5 2 1 1 2 1 1 2 4 3 5 5 6 12 3 2 2 2 1 2 10 2 2 1 2 1 2 1 4 6 4 10 23 23 9 8 2 5 9 1 1 2 2 2 3 11 4 1 2 9 2 5 2 15 4 4 6 2 4 3 3 4 12 18 2 7 8 3 5 8 6 10 5 4 1 1 3 3 1 1 2 2 1 1 1 5 6 2 5 2 1 1 1 1 1 2 4 5 26 58 100 19 7 3 2 1 0 1 3 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 2 2 2 1 2 2 2 3 5 2 11 11 10 3 7 5 4 2 10 10 2 3 1 1 2 2 1 1 1 3 2 3 4 7 8 38 32 38 7 3 1 4 1 1 2 1 1 1 1 2 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 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 1 0 1 1; 1HNMR: 91 91 d 1H J 70 | 72 72 d 1H J 75 | 72 71 dd 1H J 12 22 | 71 71 dq 1H J 9 71 | 70 69 m 1H | 50 50 m 1H | 44 43 m 1H | 42 41 m 2H | 37 37 q 2H J 58 | 30 30 m 1H | 30 29 td 2H J 8 56 | 28 27 m 1H | 25 25 t 1H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(CCO)cc1 | ir: 0 3 5 4 3 15 19 6 4 4 7 4 1 3 4 3 4 7 5 2 1 4 5 4 2 5 4 2 1 3 3 2 3 5 3 3 7 7 7 1 2 4 3 1 3 7 5 1 3 5 4 1 3 5 3 10 25 45 3 2 3 4 2 2 8 6 7 6 5 7 2 1 3 4 2 1 3 3 2 2 3 4 2 3 38 24 100 53 48 8 6 3 11 7 7 12 10 7 1 2 5 3 1 2 4 3 0 2 4 3 1 2 7 4 0 3 6 7 3 4 7 4 2 6 10 16 14 8 6 4 2 3 4 2 1 3 3 1 1 3 4 3 3 20 23 45 6 18 18 10 14 7 9 10 3 4 3 1 2 4 2 0 4 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 2 2 3 3 2 2 3 3 1 2 4 4 1 2 4 3 1 2 4 3 3 6 5 5 6 15 12 33 0 22 6 8 3 5 6 50 95 4 4 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 71 71 dt 2H J 9 86 | 70 69 m 2H | 38 38 q 2H J 57 | 28 28 tt 2H J 9 57 | 23 23 s 2H | 17 17 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2(OC)CCCC2)cc1OC1CCCC1 | ir: 2 2 2 4 3 1 1 1 2 1 0 1 2 1 0 1 1 2 1 2 2 2 1 2 5 6 3 10 5 1 1 1 1 1 1 2 3 2 2 2 5 2 3 6 2 2 1 3 2 2 3 1 4 10 20 23 6 9 7 5 5 5 14 14 7 9 12 20 12 3 8 3 4 4 3 17 8 3 3 1 0 0 0 1 1 1 1 5 2 5 6 5 5 5 2 1 2 1 0 1 2 2 2 2 2 3 5 8 10 16 5 13 15 9 18 5 16 7 4 3 4 5 8 12 8 9 8 12 20 7 7 9 4 0 1 1 1 1 1 0 1 1 1 9 10 1 0 1 2 7 24 4 2 2 6 6 2 1 0 0 0 0 1 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 2 1 2 3 4 4 8 15 7 1 3 6 7 20 57 13 23 100 40 14 5 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 70 70 dd 1H J 22 86 | 68 68 m 2H | 48 48 p 1H J 37 | 39 38 s 3H | 31 30 s 3H | 22 21 m 2H | 20 17 m 12H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)C2=O | ir: 13 8 9 4 2 5 7 3 2 5 7 7 4 24 35 79 28 19 23 33 33 30 43 27 18 8 7 6 7 7 6 5 7 9 17 17 10 7 6 12 16 46 21 6 3 6 4 0 3 6 4 3 6 6 5 2 12 13 3 0 4 7 5 4 8 18 19 9 30 7 4 4 5 7 4 2 8 9 6 3 7 7 2 2 5 5 2 2 5 5 2 4 8 5 2 3 11 23 16 14 17 6 2 3 6 4 5 7 8 4 1 4 6 3 1 7 12 6 1 5 7 8 14 10 12 6 10 18 7 3 2 4 5 2 2 6 30 34 4 6 5 2 2 7 11 3 2 5 4 7 13 5 4 2 4 6 31 9 62 65 14 1 9 16 4 0 3 6 3 0 3 6 3 0 3 7 3 1 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 3 5 3 1 3 5 3 1 3 6 3 0 3 6 3 1 3 5 3 1 3 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 1 3 6 4 1 3 6 4 2 7 7 15 18 46 12 5 2 3 5 3 2 4 6 4 2 4 4 3 2 4 5 2 4 5 4 5 100 62 6 3 3 6 6 3 2 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 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 2 4 4 2 3 4 3 2 3 5 3 1 3 5 3 1 3 5; 1HNMR: 78 78 d 1H J 20 | 77 77 d 1H J 22 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(COS(C)(=O)=O)c3nccn23)cc1 | ir: 9 10 14 13 9 9 11 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 20 9 9 9 10 13 13 10 9 11 9 9 9 9 9 10 10 13 11 11 9 9 10 11 10 13 9 9 9 11 10 9 9 11 23 11 10 10 9 9 9 9 15 33 10 11 9 9 9 9 10 9 9 11 12 0 100 15 15 11 11 10 12 10 9 9 9 10 9 8 9 9 10 8 9 9 9 8 9 9 9 8 9 9 9 9 9 9 11 9 12 13 13 12 9 9 9 9 9 9 10 10 9 9 9 9 9 9 9 9 12 9 9 9 9 13 10 10 9 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 9 11 24 14 16 23 11 11 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9; 1HNMR: 81 81 m 2H | 80 80 d 1H J 44 | 80 79 m 2H | 78 78 m 2H | 78 77 d 1H J 44 | 74 73 m 2H | 49 49 s 2H | 32 31 s 3H | 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. |
COc1cccc(CN2C(=O)CC[C@@H]2C(=O)O)c1 | ir: 3 1 1 1 2 3 1 2 3 1 1 10 6 4 3 2 3 5 11 7 14 16 100 10 4 11 4 5 2 2 2 2 3 2 2 2 5 2 2 0 1 2 1 1 1 2 3 12 9 1 5 36 8 7 4 3 1 2 1 0 1 3 1 1 1 2 6 2 6 4 1 1 2 4 2 0 2 6 9 49 3 2 4 1 2 4 2 4 6 5 8 1 1 2 1 4 5 1 2 4 5 4 1 1 1 1 1 2 5 8 1 5 3 2 6 2 3 16 10 3 1 4 2 2 3 2 2 3 3 3 3 2 3 2 2 1 1 1 1 2 11 3 1 97 1 4 2 1 2 50 1 1 5 1 2 6 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 3 3 3 2 1 2 3 4 2 17 3 6 52 1 3 1 0 1 2 1 3 18 33 2 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 72 dd 1H J 75 81 | 71 71 ddq 1H J 9 20 82 | 69 68 tt 1H J 9 22 | 68 68 ddd 1H J 12 21 73 | 50 49 dt 1H J 9 126 | 44 43 m 2H | 38 38 s 2H | 26 25 ddd 1H J 52 70 141 | 25 24 dddd 1H J 18 52 70 141 | 22 21 dddd 1H J 42 53 70 123 | 20 19 dddd 1H J 52 60 71 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)CC1CCCCCCC1=O | ir: 1 1 2 1 2 2 1 2 2 2 1 2 3 6 1 1 4 12 4 2 2 6 9 9 2 2 1 1 1 1 1 12 5 3 4 6 4 3 2 2 3 1 3 1 2 4 3 5 5 4 4 2 1 1 2 3 2 1 1 1 1 1 1 2 2 4 5 3 11 3 2 7 7 20 6 10 19 12 4 4 2 2 1 2 1 2 3 3 5 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 3 3 2 3 7 4 5 25 13 5 5 8 19 9 4 13 9 6 9 10 7 2 3 6 6 14 19 13 12 5 3 2 3 3 3 4 11 100 67 5 1 3 3 0 0 2 2 1 1 2 2 0 9 9 5 3 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 5 5 10 7 3 6 9 9 26 17 12 29 8 4 2 2 2 2 5 32 6 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 48 48 hept 1H J 15 | 47 46 hept 1H J 10 | 25 24 m 2H | 24 22 m 2H | 21 20 ddt 1H J 13 73 139 | 18 13 m 13H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NCC(F)(F)c1ncccn1 | ir: 7 4 1 4 7 5 4 5 6 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 6 6 9 21 10 6 4 9 6 2 5 10 14 30 97 15 13 3 4 6 5 2 4 6 4 2 4 6 4 2 4 6 4 1 4 7 4 3 7 8 3 30 6 6 4 4 6 7 5 3 6 9 8 13 9 11 5 4 5 5 3 3 5 5 4 3 6 6 9 4 8 5 4 4 8 8 5 5 13 18 11 8 11 13 3 6 6 4 2 4 6 5 3 7 11 7 2 5 7 7 0 9 5 4 3 5 5 4 3 5 5 3 3 6 6 3 3 6 30 100 10 6 5 3 4 6 5 5 18 22 15 6 7 5 4 2 3 5 4 2 4 5 4 2 4 6 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 6 5 2 15 5 5 3 4 5 4 3 3 5 4 2 3 5 4 2 4 5 4 2 4 5 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 5 5 3 3 5 4 3 3 5 4 3 3 5 4 3 5 6 4 2 4 5 5 3 5 5 4 2 5 7 10 4 4 6 4 2 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 3 5 4 3 3 5 4 2 4 5 4 2 4 5 4 2 4 5 4 2 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 2; 1HNMR: 86 86 d 2H J 33 | 72 72 t 1H J 32 | 44 43 t 2H J 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(Cl)nc2c1cnn2CCO | ir: 10 6 10 10 5 7 9 8 6 7 10 7 4 6 4 7 7 7 8 6 5 3 4 5 8 4 6 6 12 5 7 9 9 8 18 44 13 8 11 8 100 51 30 10 13 8 11 26 10 4 3 7 8 4 5 3 3 2 3 4 3 1 3 3 3 2 5 7 9 9 5 4 3 2 3 3 2 2 3 2 2 3 3 4 6 4 5 15 17 15 14 12 6 16 38 10 11 7 11 28 20 5 4 9 4 3 3 2 3 12 28 6 9 12 11 11 4 4 8 4 3 2 4 2 4 4 4 4 9 4 7 5 3 5 3 5 4 3 3 3 4 8 5 17 25 52 14 14 22 7 6 14 3 14 20 7 28 19 62 48 5 7 11 4 4 6 2 0 1 3 2 0 2 3 2 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 3 2 2 2 3 3 0 3 4 4 5 20 58 27 9 7 6 15 17 18 16 11 7 5 3 3 2 3 4 2 2 3 4 2 3 12 12 15 26 17 9 7 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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; 1HNMR: 92 92 s 1H | 88 88 s 1H | 83 82 s 1H | 81 80 t 1H J 22 | 80 79 ddd 1H J 11 21 75 | 77 77 d 1H J 22 | 76 75 dd 1H J 21 83 | 75 75 dd 1H J 75 103 | 74 73 m 2H | 45 44 t 2H J 39 | 41 40 dt 2H J 40 60 | 39 38 t 1H J 60 | 23 23 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1 | ir: 2 4 3 3 5 3 3 5 21 7 22 21 10 4 3 2 2 6 8 3 2 2 3 2 26 4 5 2 1 3 3 2 3 5 24 16 7 8 6 8 4 4 14 17 3 3 3 1 2 6 3 5 11 31 3 2 4 5 2 0 3 5 3 11 22 13 17 11 26 8 5 8 6 4 3 6 3 3 2 3 5 15 3 9 30 7 1 9 17 6 1 2 7 24 3 3 5 6 3 4 3 2 1 2 3 3 2 3 3 2 1 2 3 3 1 5 6 2 2 6 3 4 4 8 10 28 2 4 4 2 2 3 3 2 3 7 24 11 6 3 2 2 2 2 2 4 24 100 12 4 1 5 4 1 1 3 2 1 7 4 7 7 2 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 2 3 3 4 2 4 2 1 2 3 4 7 20 13 18 42 31 5 6 6 7 3 2 1 2 5 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 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: 77 76 m 2H | 75 75 dd 1H J 14 76 | 75 74 m 1H | 75 74 m 2H | 74 74 dd 1H J 16 78 | 74 73 m 1H | 71 70 dd 1H J 22 121 | 69 68 ddt 1H J 9 21 121 | 49 49 tt 1H J 45 53 | 45 44 dd 1H J 45 125 | 42 42 dd 1H J 45 125 | 30 29 dddd 1H J 8 59 86 144 | 28 28 dddd 1H J 9 60 86 144 | 24 24 d 3H J 8 | 23 22 m 1H | 21 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cn1 | ir: 5 2 10 7 3 5 7 7 2 12 17 26 29 7 4 7 4 7 11 9 23 76 26 23 8 8 3 7 3 3 2 3 24 7 7 4 4 4 5 4 2 4 4 2 2 3 3 2 2 3 3 7 13 17 19 6 5 5 3 2 1 2 2 17 8 1 2 2 1 3 8 1 1 1 1 3 4 12 13 23 11 4 3 23 10 2 5 21 10 3 4 12 7 5 3 2 2 3 2 8 14 44 8 4 2 12 3 2 2 1 2 1 1 3 6 7 3 2 3 5 10 10 32 19 5 3 3 2 2 2 5 6 5 7 10 11 6 13 9 4 3 2 11 34 14 15 12 8 3 4 18 2 13 9 2 1 1 1 1 3 3 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 2 1 2 2 1 2 6 0 13 8 22 15 14 5 4 8 2 1 2 4 16 23 2 1 1 1 1 1 2 2 2 3 2 3 3 2 3 22 100 8 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; 1HNMR: 87 87 s 1H | 84 84 d 1H J 19 | 77 77 m 2H | 75 74 m 3H | 72 71 dt 1H J 9 73 | 31 30 td 2H J 10 87 | 27 27 t 2H J 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(OCc2c(-c3ccccn3)noc2C)n[nH]1 | ir: 1 2 3 3 8 2 2 2 1 2 12 4 2 2 2 2 2 2 5 9 5 3 12 34 5 2 3 3 7 2 2 1 3 2 3 2 2 5 5 11 18 3 2 2 1 1 1 1 2 2 2 2 5 26 13 3 3 2 2 1 3 7 2 2 6 6 2 2 5 10 13 2 3 3 4 5 2 2 2 4 2 4 2 1 1 2 2 1 2 2 1 1 2 2 0 1 4 34 9 2 1 1 3 11 3 1 1 2 2 2 1 4 2 1 1 2 4 12 24 9 5 2 0 7 100 6 27 7 5 16 6 2 2 3 2 2 3 4 4 6 5 3 4 3 4 40 7 3 5 3 5 2 2 2 5 1 1 2 18 4 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 2 2 2 2 4 8 5 4 6 9 10 4 4 2 1 1 1 1 1 1 1 1 2 3 1 1 1 1 2 1 1 1 1 2 12 9 2 3 2 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 dd 1H J 16 40 | 80 79 dd 1H J 14 83 | 78 77 ddd 1H J 16 72 84 | 73 73 ddd 1H J 13 40 71 | 66 65 s 1H | 52 52 s 2H | 38 37 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2[nH]ccc2c1 | ir: 3 2 4 5 14 6 3 2 3 2 1 2 4 5 2 3 3 2 2 4 12 44 31 5 5 2 1 5 12 4 3 3 9 10 4 3 4 6 4 4 5 3 7 23 7 3 6 7 7 3 2 4 3 0 24 48 6 3 4 4 5 2 2 3 6 11 10 11 14 6 4 3 2 1 2 2 2 1 3 6 2 1 2 2 2 4 7 4 1 9 16 5 5 3 2 2 3 7 3 5 3 4 20 47 7 5 10 4 2 2 2 2 3 2 4 2 2 3 3 4 2 3 4 4 8 3 4 4 6 3 3 2 2 2 4 2 2 3 11 3 9 11 7 4 4 5 64 47 6 14 46 0 3 5 6 12 6 6 3 1 1 18 2 1 1 3 2 1 1 3 2 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 3 2 2 3 3 2 4 7 7 2 37 100 17 48 7 27 10 2 3 4 3 2 2 2 2 2 2 2 2 2 2 4 4 10 8 26 41 19 50 10 3 3 3 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 97 96 d 1H J 66 | 79 79 t 1H J 21 | 78 77 dd 1H J 22 88 | 74 74 d 1H J 90 | 73 73 dd 1H J 32 67 | 70 70 m 1H | 69 68 ddt 1H J 8 17 88 | 68 67 m 2H | 59 59 s 2H | 38 38 d 2H J 9 | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)O | ir: 5 2 0 4 5 4 3 3 7 5 2 8 12 17 16 20 21 9 12 23 32 100 37 27 25 11 16 14 12 7 13 6 14 19 19 22 25 22 7 11 9 7 7 7 4 5 6 4 10 14 5 7 10 6 6 5 4 4 4 4 3 2 3 3 7 6 6 8 6 2 2 4 3 4 5 4 13 26 38 66 20 3 10 11 1 4 13 6 5 5 4 6 3 18 56 34 99 29 14 10 5 5 6 4 2 8 11 18 3 10 9 6 2 7 9 9 9 18 22 21 34 22 10 3 2 2 4 4 7 11 16 5 4 3 3 1 3 3 4 3 5 8 18 25 21 67 35 22 9 8 6 2 1 3 2 0 1 2 2 0 1 2 1 0 1 3 1 0 1 2 1 0 2 3 1 0 2 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 1 1 2 3 1 1 2 3 2 1 2 3 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 4 8 9 6 4 2 5 8 10 5 9 10 17 7 5 4 3 10 22 32 15 7 11 7 96 61 31 7 2 1 2 3 2 2 4 4 18 10 7 15 22 13 6 4 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 78 78 d 1H J 90 | 42 41 m 1H | 40 39 m 2H | 37 37 m 1H | 23 22 m 2H | 16 15 tt 2H J 76 88 | 13 12 m 20H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(NC(=O)C2CC2)cc1Br | ir: 2 2 3 7 9 3 1 2 4 3 2 5 7 21 13 30 32 13 5 3 1 7 6 2 5 5 6 7 13 19 16 12 10 14 7 7 10 21 33 64 42 42 13 9 4 11 14 20 11 11 6 3 40 100 48 24 7 2 12 20 10 0 4 15 29 23 14 23 10 6 7 5 2 2 2 3 2 2 3 3 2 6 13 13 13 9 15 11 8 18 29 9 4 9 9 5 0 3 9 6 1 4 8 17 28 51 5 3 4 2 0 15 2 3 2 1 3 1 1 1 2 1 1 2 5 7 8 6 7 3 2 2 2 2 2 2 4 4 6 14 9 21 13 13 34 78 61 28 21 45 94 66 62 37 19 12 2 4 5 0 5 11 25 31 8 3 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 1 2 2 2 3 2 3 4 15 23 28 16 22 33 49 45 21 18 15 4 6 5 5 6 3 3 2 2 3 4 2 1 2 4 3 7 18 48 77 58 12 6 4 1 2 2 1 1 2 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 93 92 s 1H | 77 77 d 1H J 21 | 77 76 dd 1H J 22 77 | 71 71 dq 1H J 10 77 | 24 24 d 3H J 11 | 24 23 p 1H J 55 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(CCCCCl)n(CCO)n1 | ir: 10 5 10 3 10 12 18 31 19 4 11 36 17 4 7 5 4 2 0 2 2 2 4 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 3 1 3 4 3 1 1 2 2 0 2 3 3 1 1 2 2 2 4 1 1 2 1 1 1 1 2 1 1 1 3 6 6 2 1 2 2 1 2 3 5 6 6 8 19 25 12 10 5 5 7 9 2 2 2 2 5 8 2 2 1 1 1 1 1 2 2 1 4 7 3 2 4 23 6 6 3 10 3 3 2 3 1 3 12 7 3 1 1 1 1 6 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 11 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 1 1 1 3 4 3 2 2 1 1 1 1 3 13 14 5 2 3 11 15 10 3 2 6 13 100 6 3 2 1 0 1 1 0 0 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; 1HNMR: 66 66 d 1H J 9 | 44 44 q 2H J 64 | 42 41 t 2H J 37 | 40 40 dt 2H J 36 63 | 39 39 dd 1H J 57 64 | 36 35 t 2H J 31 | 27 26 td 2H J 9 74 | 19 18 m 3H | 18 17 m 1H | 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. |
CCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 | ir: 2 2 3 4 5 4 2 3 5 3 7 9 2 2 5 3 2 3 1 1 1 1 2 3 1 1 1 2 3 2 1 1 2 2 3 3 20 46 20 3 2 2 2 2 1 3 2 2 1 1 1 1 2 1 1 4 2 1 1 1 2 1 1 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 2 3 2 1 1 2 1 4 3 2 2 1 2 1 1 2 1 7 5 3 3 2 3 4 4 5 5 5 3 4 6 4 5 7 2 3 1 2 2 9 2 2 3 4 10 5 2 2 3 100 27 0 3 3 4 38 5 2 1 1 1 2 3 83 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 1 1 1 1 2 2 2 1 1 2 2 1 1 1 1 1 3 4 9 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; 1HNMR: 83 83 d 2H J 9 | 38 37 dd 4H J 53 61 | 35 35 dd 4H J 52 62 | 31 30 qt 2H J 9 80 | 15 14 t 3H J 81 | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2[nH]c(C3CCN(S(C)(=O)=O)CC3)nc2-c2ccc3c(c2)OCO3)n1 | ir: 16 25 24 13 33 12 22 8 13 28 9 5 4 3 4 3 4 2 2 17 8 32 11 5 8 5 5 9 14 24 20 28 7 1 12 7 4 19 37 6 12 6 7 4 3 1 2 5 21 1 5 10 24 25 100 39 13 27 26 29 6 18 28 12 13 32 38 26 37 35 28 38 33 21 18 5 12 6 10 12 36 81 21 24 18 5 16 21 34 46 21 20 6 11 4 10 17 13 4 13 30 13 35 37 68 23 12 11 14 16 11 4 7 5 5 10 11 14 18 19 5 8 5 16 6 21 10 34 17 28 2 45 6 89 73 35 21 5 24 32 14 17 48 36 9 58 16 12 8 6 15 6 3 5 4 7 17 7 2 3 1 0 1 3 11 1 2 1 1 1 1 1 1 1 1 1 1 0 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 0 0 0 1 0 0 1 1 0 0 0 1 1 0 0 0 1 0 1 1 0 0 0 1 1 1 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 0 1 0 1 1 1 1 1 2 1 1 1 2 6 8 4 3 3 5 10 4 3 5 4 3 13 18 15 46 20 17 54 71 42 18 11 16 25 23 19 56 78 32 44 42 40 12 9 10 4 6 5 1 2 2 2 2 1 2 1 1 1 0 1 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 dd 1H J 13 71 | 78 77 t 1H J 72 | 75 74 m 2H | 73 72 d 1H J 17 | 70 69 d 1H J 89 | 61 60 s 2H | 35 34 ddd 2H J 72 99 128 | 34 32 m 3H | 29 28 s 3H | 26 26 d 3H J 7 | 24 23 dddd 2H J 44 71 99 127 | 21 20 dddd 2H J 44 71 99 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccccc1N(CC(=O)OC(C)(C)C)C(=O)CN | ir: 6 5 6 10 3 3 1 3 5 5 8 8 5 22 10 6 3 3 1 1 2 2 3 2 15 4 2 1 2 1 3 3 2 3 3 2 1 0 15 3 4 6 35 10 3 2 2 2 4 3 3 4 9 3 2 1 2 2 2 2 3 10 4 46 11 18 4 3 2 6 5 1 15 68 36 42 14 2 5 9 9 5 4 9 5 2 2 1 0 1 2 1 1 1 2 2 2 4 2 1 1 2 3 1 2 2 9 4 1 14 6 3 2 3 5 4 4 4 3 3 6 10 4 10 7 3 7 17 19 30 10 8 6 9 10 7 13 29 7 4 2 2 3 9 51 36 15 29 10 4 11 0 1 2 1 6 1 2 1 0 1 4 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 3 4 1 2 3 2 1 4 6 36 11 6 29 14 3 3 2 1 1 1 2 2 2 2 4 5 6 4 21 12 6 6 7 21 100 17 6 3 2 2 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 80 79 dd 1H J 16 82 | 76 75 td 1H J 15 77 | 75 74 td 1H J 14 81 | 74 73 dd 1H J 15 75 | 49 49 s 2H | 46 46 t 2H J 68 | 43 43 q 2H J 63 | 38 38 t 2H J 68 | 14 14 m 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccccc(N)c1=O | ir: 1 2 3 4 7 2 4 2 4 5 10 20 20 24 32 14 5 8 11 12 17 40 6 9 6 5 7 8 6 9 4 3 2 2 3 4 5 3 3 2 2 1 2 1 2 2 4 11 30 28 4 3 2 3 1 1 1 1 1 1 2 2 1 1 1 3 2 0 1 2 1 2 1 2 1 2 2 6 2 3 6 2 4 8 3 2 2 2 1 6 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2 2 4 4 2 0 1 2 2 7 5 2 2 1 4 3 1 1 4 5 5 1 1 2 1 1 1 2 2 4 11 7 4 2 0 1 7 8 7 2 1 2 2 10 24 2 4 4 6 35 46 16 7 4 2 12 3 1 1 4 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 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 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 0 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 3 25 2 1 1 1 1 1 1 1 0 1 1 1 1 1 2 6 44 10 4 3 1 11 33 6 4 4 2 6 100 20 4 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 dt 1H J 11 86 | 72 70 m 2H | 70 69 dt 1H J 11 88 | 61 61 s 2H | 54 53 q 1H J 49 | 30 29 d 3H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1Cc2nc3cc(/C=C/c4ccccc4)ccc3c(=O)n2C1 | ir: 4 2 2 2 2 3 5 7 4 3 3 3 3 2 1 3 3 3 2 2 2 1 2 3 3 1 1 5 3 5 29 36 11 7 4 3 2 2 9 16 24 17 21 6 13 13 14 3 2 2 2 2 2 2 3 10 10 5 4 2 3 2 3 2 6 3 2 3 6 14 5 3 3 4 4 18 6 3 3 3 2 1 2 2 2 2 2 2 2 7 8 3 2 2 2 2 3 2 2 4 2 6 6 18 9 4 4 3 2 9 4 3 2 2 14 9 3 3 4 6 2 6 6 3 3 5 4 2 3 7 33 28 17 4 6 4 12 5 4 2 6 24 14 18 36 11 2 2 2 3 3 3 4 6 10 3 3 58 56 7 3 0 14 1 2 2 2 2 7 2 2 1 1 2 2 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 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 3 2 2 2 4 3 3 2 3 5 4 3 9 11 35 36 53 100 36 14 10 1 3 3 2 1 3 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 82 81 d 1H J 83 | 76 76 m 1H | 76 75 m 3H | 74 73 m 2H | 73 72 m 1H | 72 71 dd 1H J 7 158 | 71 70 m 1H | 41 41 dd 1H J 29 103 | 39 38 dd 1H J 28 103 | 29 28 dd 1H J 47 138 | 26 25 dd 1H J 45 137 | 24 23 m 1H | 10 10 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccsc1C(O)c1ccccc1 | ir: 6 4 8 4 5 5 3 4 2 3 3 3 4 5 4 2 2 4 3 2 1 3 4 9 12 13 5 9 3 14 22 21 17 12 4 8 5 7 8 15 22 42 13 14 16 51 31 16 5 2 4 2 3 4 3 3 2 2 2 2 2 2 3 5 3 5 5 6 10 12 4 9 12 11 18 13 10 2 5 6 10 11 14 35 100 55 70 39 15 20 7 6 10 3 5 3 3 3 6 4 2 2 2 2 1 2 2 5 5 3 5 4 2 2 3 3 3 4 4 4 4 2 2 3 5 3 3 2 2 3 4 10 4 3 9 12 11 2 1 2 3 3 8 15 17 5 9 5 3 5 3 2 3 5 2 2 1 2 1 1 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 11 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 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 2 1 2 2 1 2 2 2 2 3 2 1 2 2 3 2 4 3 3 3 2 4 5 3 6 12 8 17 58 97 44 23 48 21 8 11 19 77 38 10 12 6 3 3 3 6 6 2 3 2 3 4 3 2 3 2 2 2 2 2 2 1 2 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; 1HNMR: 74 73 m 6H | 73 72 d 1H J 57 | 58 58 dd 1H J 8 40 | 44 44 d 1H J 40 | 33 33 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCC(CO)N(Cc1ccccc1)Cc1ccccc1 | ir: 2 2 2 4 8 3 12 13 2 6 15 9 6 5 6 2 2 3 5 1 1 1 2 2 2 1 1 1 2 3 7 16 3 1 2 2 1 1 20 7 39 19 5 18 3 2 1 2 1 1 1 6 3 2 1 1 6 2 1 1 2 3 2 3 1 2 1 5 28 18 2 1 2 3 2 1 2 2 3 2 1 3 5 8 35 70 69 14 13 38 12 13 12 9 4 6 3 12 2 5 4 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 3 1 1 1 0 0 1 1 1 7 9 2 2 2 17 1 2 2 1 1 4 3 9 5 2 2 1 0 1 0 4 3 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 0 1 2 1 1 7 12 25 100 17 8 2 3 4 4 75 17 13 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 4H | 73 73 s 7H | 39 39 t 2H J 59 | 38 37 dt 2H J 56 110 | 36 36 s 4H | 36 35 dt 2H J 56 110 | 30 29 p 1H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(-c2ccccc2)nc2n1CCc1ccccc1C2OC1CCN(C)CC1 | ir: 5 3 2 4 3 2 5 4 2 2 2 3 3 2 1 1 1 1 2 1 1 1 1 3 2 5 1 2 2 3 6 9 8 6 4 3 4 8 12 12 13 100 42 10 6 5 3 4 3 5 3 3 3 6 4 25 7 0 1 2 2 3 10 2 2 5 11 9 13 8 6 7 10 8 8 13 5 8 14 4 21 2 1 3 3 2 5 12 28 5 1 3 2 5 2 2 3 6 2 2 3 2 0 2 2 2 5 5 7 5 10 7 2 17 4 8 10 17 6 15 20 14 14 31 21 7 19 10 18 4 3 7 6 6 4 7 2 4 8 2 3 3 15 22 40 5 35 2 2 22 1 5 3 1 2 2 1 0 1 4 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 4 7 5 3 8 11 10 7 4 16 7 6 17 12 13 45 20 23 56 32 23 6 5 3 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 m 3H | 73 73 m 1H | 73 72 m 2H | 71 70 ddt 1H J 9 30 69 | 69 68 m 2H | 59 58 d 1H J 7 | 45 44 m 2H | 41 40 p 1H J 42 | 39 39 s 2H | 31 29 m 2H | 28 27 ddd 2H J 64 91 121 | 26 25 ddd 2H J 64 92 119 | 23 23 s 2H | 21 20 dddd 2H J 42 63 91 132 | 19 18 dddd 2H J 42 62 90 129 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1cccc(Br)c1 | ir: 2 2 1 2 3 2 2 1 1 2 0 3 3 1 1 1 2 2 3 10 33 13 13 5 5 9 2 2 5 2 2 5 2 5 2 1 2 1 1 3 2 3 14 3 4 3 14 13 3 1 1 1 1 1 2 7 33 35 7 3 1 1 1 0 1 2 1 2 1 7 2 0 1 1 0 1 1 1 1 1 1 2 2 7 2 8 1 1 3 3 2 7 5 5 5 10 6 8 7 26 37 25 3 2 2 2 2 2 6 4 3 1 1 0 1 1 0 2 2 4 5 7 6 2 4 7 2 1 3 5 32 3 2 2 1 0 0 3 4 12 20 30 100 8 4 3 1 2 2 2 7 16 9 2 1 3 20 4 1 1 1 0 1 5 2 11 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 1 1 1 2 4 1 20 30 28 24 10 9 3 2 1 2 1 1 1 1 0 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; 1HNMR: 83 82 dt 1H J 9 17 | 81 81 dd 1H J 15 97 | 79 79 m 2H | 76 75 tt 1H J 8 21 | 75 74 m 2H | 74 74 ddd 1H J 14 22 81 | 73 73 dtd 1H J 9 20 80 | 73 72 t 1H J 81 | 67 66 d 1H J 95 | 51 51 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(F)ccc(N2CCN(CCCCCc3ccc4c(n3)NC(=O)CC4)CC2)c1Cl | ir: 2 2 4 5 1 1 1 2 2 1 1 1 1 2 12 2 6 2 1 2 3 5 2 1 1 1 2 4 6 8 10 35 6 2 7 5 13 48 10 1 3 6 3 2 6 2 1 2 1 3 3 3 6 21 37 11 8 4 7 3 5 3 8 7 3 2 2 4 3 1 1 2 2 1 2 5 1 3 4 6 30 6 7 8 56 5 3 2 4 9 1 2 5 2 6 3 15 7 15 4 6 9 3 2 2 2 3 2 3 2 2 4 2 4 2 8 5 4 6 2 4 4 2 3 2 1 1 2 3 1 1 2 14 5 3 9 3 7 13 5 3 1 8 2 2 1 2 6 4 0 46 27 7 12 44 85 6 11 12 100 6 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 5 5 4 3 2 2 2 2 3 12 20 6 18 27 11 3 2 3 2 2 2 1 1 0 1 1 1 0 1 1 1 1 2 3 3 8 23 32 32 29 15 6 4 2 3 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; 1HNMR: 96 96 s 1H | 74 73 dt 1H J 9 78 | 69 68 m 2H | 67 67 dd 1H J 48 90 | 32 31 m 4H | 31 30 ddd 2H J 9 70 79 | 28 27 m 4H | 26 25 m 4H | 25 24 t 2H J 61 | 22 22 d 3H J 37 | 17 16 p 2H J 80 | 16 15 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCNC(=O)c1nc(Cl)cc(N2CCOCC2)n1 | ir: 1 2 2 2 1 3 1 2 3 4 5 7 4 2 2 1 2 2 3 1 1 1 2 1 1 2 2 2 3 6 7 5 5 6 16 13 14 20 31 14 6 6 4 2 3 2 2 1 3 2 2 2 2 3 2 1 3 5 2 1 2 3 8 5 16 17 10 8 4 2 1 2 14 14 6 1 2 2 2 1 2 1 1 1 4 5 5 16 8 8 13 8 2 2 1 2 2 2 3 3 1 2 1 2 2 1 1 2 1 1 2 3 3 4 4 3 4 2 2 3 3 9 4 9 4 2 4 3 1 5 6 12 1 4 4 1 2 100 18 4 5 2 9 28 4 4 1 3 2 2 1 3 3 0 1 3 4 11 81 13 6 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 2 2 1 2 1 1 1 1 3 4 6 5 14 19 13 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 3 7 9 4 3 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 71 t 1H J 55 | 67 67 s 1H | 38 38 dd 4H J 49 56 | 36 35 m 7H | 26 25 t 2H J 59 | 23 22 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCO | ir: 7 22 10 8 3 4 11 8 11 5 4 5 11 14 55 11 2 7 5 2 1 2 2 1 0 2 3 0 8 3 19 4 11 5 8 5 20 5 4 2 2 6 2 1 1 1 1 2 1 1 8 2 2 2 5 6 36 6 14 4 9 22 3 10 12 5 29 10 6 7 3 2 2 4 1 4 2 2 1 2 2 2 4 14 57 27 22 72 28 24 38 51 17 14 2 6 3 5 12 7 21 30 26 12 11 7 2 3 3 2 0 3 5 5 8 36 13 33 7 8 14 13 6 7 4 3 2 8 4 1 1 4 2 1 0 1 2 1 0 2 2 4 16 55 20 16 7 3 3 5 19 3 7 2 2 2 1 1 1 2 3 2 2 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 3 6 15 2 2 6 6 3 9 8 7 3 8 8 13 23 27 27 29 34 61 42 13 19 11 22 39 100 17 4 6 5 4 6 8 4 5 4 3 4 4 4 5 5 3 3 2 4 3 4 1 2 4 4 2 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 80 m 2H | 79 78 m 2H | 78 77 m 2H | 77 76 m 2H | 37 36 m 2H | 33 32 t 1H J 57 | 33 32 s 2H | 28 28 t 2H J 96 | 23 22 s 2H | 19 18 tt 2H J 63 96 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNS(=O)(=O)c1ccc(-c2ccc(C#N)n2C)cc1 | ir: 5 5 1 1 0 1 2 3 0 0 0 0 3 1 1 1 9 1 3 0 0 0 0 0 0 0 0 1 2 1 1 1 1 3 1 0 0 1 0 1 0 1 3 1 5 2 1 1 0 0 1 2 4 16 3 1 1 2 4 3 5 4 2 1 1 9 16 3 1 3 2 2 2 1 1 4 1 1 0 1 0 1 4 4 25 1 2 2 11 1 8 1 1 1 1 1 1 1 1 3 2 2 2 7 11 6 5 5 7 3 2 2 2 1 1 1 1 1 1 2 1 1 2 2 1 5 1 1 0 0 0 0 0 1 5 1 1 1 0 0 0 0 1 0 1 1 6 1 1 4 5 1 3 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 1 0 0 1 0 1 0 1 1 3 2 5 1 10 11 6 1 1 0 0 1 0 0 0 0 0 0 0 1 1 2 1 6 20 100 10 2 2 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 77 77 m 2H | 71 70 d 1H J 57 | 64 63 d 1H J 57 | 55 55 t 1H J 66 | 37 37 s 2H | 31 30 q 2H J 63 | 17 16 dtd 2H J 62 69 131 | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc(OCCN2CCOCC2)cc1 | ir: 3 2 1 1 1 1 1 2 2 2 1 3 2 1 1 1 2 1 1 1 1 1 1 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 0 4 16 41 42 7 1 1 2 1 1 1 2 2 1 1 1 1 3 3 1 4 4 1 1 2 4 0 14 22 6 4 4 0 1 7 5 6 4 10 6 2 1 2 2 2 2 3 4 4 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 43 8 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 2 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 5 7 7 22 16 4 2 0 3 23 56 100 37 12 4 3 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 69 68 d 4H J 12 | 68 68 s 1H | 41 41 t 2H J 59 | 37 37 t 4H J 47 | 27 27 t 2H J 59 | 26 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncnn1-c1ccc(N=C=S)cc1F | ir: 16 7 12 10 3 6 4 7 9 10 18 14 7 8 9 5 5 7 6 6 4 5 5 4 3 5 4 2 2 3 4 4 4 4 5 6 3 8 6 8 7 8 11 11 16 8 4 2 3 4 3 2 5 11 55 35 6 11 9 4 8 14 11 3 3 3 14 49 19 6 4 3 3 1 3 4 4 9 5 6 12 9 6 3 4 9 5 4 8 4 5 3 3 4 5 3 4 4 3 2 3 3 2 3 3 3 5 9 7 33 10 4 2 3 3 3 4 3 3 4 2 3 3 4 3 3 3 3 3 3 4 4 7 26 33 10 5 5 3 4 4 10 3 4 6 5 4 9 52 48 6 6 18 11 4 3 3 4 3 3 2 2 3 3 3 1 3 5 3 0 36 100 2 7 3 0 3 4 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 2 4 4 3 2 3 3 3 2 3 2 3 3 6 5 4 26 23 19 95 39 11 6 5 3 3 3 3 2 3 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 80 s 1H | 74 74 dd 1H J 48 80 | 73 72 dd 1H J 22 121 | 72 71 dd 1H J 22 80 | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1cc(C(=O)O)ccc1OCC1CCCCC1 | ir: 2 1 0 1 2 2 2 2 5 2 3 4 4 5 8 12 16 5 4 5 31 100 57 10 7 6 3 5 3 1 1 3 3 2 3 3 3 2 2 2 2 0 1 3 2 0 2 3 2 1 1 3 2 2 5 6 4 1 2 2 2 0 1 2 2 0 2 8 5 5 2 2 3 3 4 6 7 18 9 9 4 3 2 2 1 2 9 3 2 2 3 2 1 3 3 3 2 1 2 2 1 3 3 2 1 2 2 2 0 3 5 4 2 8 6 9 4 8 2 2 1 2 2 1 2 3 5 3 3 3 2 1 1 2 2 1 1 2 2 2 1 7 22 20 6 5 3 1 2 3 6 8 15 9 2 3 2 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 2 2 2 2 4 12 5 12 28 6 4 2 2 1 1 1 1 7 31 10 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 dt 1H J 9 19 | 78 78 dd 1H J 20 84 | 69 68 d 1H J 84 | 40 39 d 2H J 51 | 27 26 td 2H J 8 64 | 20 19 pt 1H J 51 64 | 17 13 m 13H | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)=CCN(c1ccc(I)cc1)c1ncccn1 | ir: 2 2 2 2 1 2 4 3 2 3 3 5 2 7 6 4 3 3 2 3 2 2 3 2 6 6 7 7 5 1 2 2 2 1 3 3 2 2 2 1 1 2 1 1 1 2 3 5 3 1 6 8 23 12 57 38 40 25 8 1 5 3 3 3 4 12 6 5 5 9 6 4 3 4 6 14 12 13 13 3 3 4 3 6 8 11 11 3 2 2 1 1 1 2 1 2 4 5 1 2 3 4 5 3 2 1 1 2 2 2 2 2 3 7 5 9 9 10 6 10 5 4 4 5 3 2 4 9 4 9 4 6 4 12 15 10 12 12 3 5 4 7 4 10 28 28 21 56 68 8 6 2 36 100 75 23 10 11 7 8 2 5 14 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 2 3 4 7 8 19 40 51 30 13 5 4 4 3 1 1 2 2 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; 1HNMR: 84 83 d 2H J 44 | 77 76 m 2H | 72 71 m 2H | 66 65 t 1H J 45 | 55 54 tp 1H J 17 67 | 43 42 dp 2H J 10 67 | 17 17 dd 6H J 9 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(=O)Nc1ccc(CCO)cc1 | ir: 1 2 4 2 2 2 3 2 1 2 3 4 13 12 4 2 2 2 3 2 2 3 3 3 3 7 3 2 2 3 4 2 3 2 4 6 3 31 5 11 5 0 3 4 4 2 2 2 4 6 6 4 3 5 30 37 14 24 4 7 6 0 4 8 2 7 2 2 2 4 3 2 3 1 3 5 10 4 4 3 5 8 4 5 9 10 8 9 13 49 39 100 20 7 4 6 13 13 5 5 4 3 5 10 41 9 2 5 3 2 4 3 1 2 2 2 1 2 4 4 5 5 4 1 3 5 8 4 2 2 2 2 1 1 1 1 1 1 2 2 2 2 7 19 4 49 15 4 8 7 18 93 18 17 11 3 2 1 1 2 3 3 14 4 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 2 2 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 3 3 4 3 3 4 6 6 5 5 4 12 9 5 12 9 17 15 4 18 37 20 4 15 19 29 5 45 100 49 43 16 14 8 9 6 7 4 5 6 7 6 18 58 38 42 4 8 7 9 4 7 3 2 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 89 s 1H | 75 74 m 2H | 72 71 dq 2H J 10 79 | 38 38 q 2H J 57 | 28 27 tt 2H J 9 56 | 27 26 hept 1H J 66 | 18 17 t 1H J 59 | 12 11 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2nc3c(o2)CCN(c2ccccn2)C3)on1 | ir: 2 3 5 11 5 6 5 4 6 4 8 6 13 10 6 3 1 2 4 2 1 2 2 3 6 2 2 1 1 2 2 3 1 8 7 4 4 11 16 100 9 8 4 6 1 2 1 0 1 2 5 5 11 21 23 19 7 4 3 2 2 1 3 5 6 5 4 5 3 5 5 16 2 7 4 18 3 4 4 3 5 3 2 2 2 2 7 8 12 5 3 6 4 2 1 3 4 2 3 2 3 3 2 2 4 4 22 4 5 16 6 2 4 8 17 4 3 6 42 6 8 13 6 3 4 4 4 2 5 5 4 5 58 5 2 13 20 28 51 22 11 11 14 6 9 14 6 6 4 9 3 2 2 5 5 2 6 3 13 31 3 2 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 3 1 1 1 1 2 3 5 1 2 1 2 2 5 17 14 8 13 36 18 35 8 6 2 2 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 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 82 81 dd 1H J 17 44 | 76 75 td 1H J 16 72 | 69 68 dd 1H J 14 71 | 67 66 m 1H | 67 66 s 1H | 47 46 s 2H | 39 38 m 2H | 30 30 m 2H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)Nc1ccc(-c2nc(N3C4COCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1 | ir: 4 1 2 3 1 1 1 1 1 9 2 2 6 2 1 2 1 5 3 3 1 2 4 3 7 2 5 6 2 2 7 3 2 4 4 4 2 1 2 15 7 15 10 2 2 9 1 1 4 3 17 54 12 23 3 2 2 4 2 0 2 5 4 0 1 2 1 2 1 3 7 1 2 3 14 3 1 2 1 1 1 1 0 1 3 5 1 1 3 2 1 6 2 2 2 3 4 10 2 4 2 12 2 3 10 6 2 2 3 1 1 1 1 1 1 1 2 1 2 4 2 3 5 6 8 3 2 2 2 1 1 6 4 7 10 3 5 2 1 3 2 10 2 2 2 5 17 14 6 6 7 100 9 67 9 6 3 1 6 3 1 0 1 15 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 5 4 10 4 10 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 3 3 5 13 22 13 3 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 81 s 1H | 80 80 m 3H | 77 76 m 2H | 61 60 q 1H J 47 | 51 50 q 2H J 119 | 42 42 p 2H J 51 | 41 40 dd 4H J 52 104 | 39 38 dd 4H J 51 104 | 27 27 d 3H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cnnc1SCC(=O)C1(c2ccc(Cl)cc2)CCC1 | ir: 46 74 36 18 14 9 2 4 4 3 3 5 15 15 5 3 4 2 1 5 9 16 6 12 7 5 9 11 14 6 2 3 15 6 14 7 4 0 17 9 4 1 2 4 6 5 3 6 11 7 8 12 28 38 30 5 18 23 24 14 5 2 4 8 6 7 15 6 12 23 27 5 2 3 5 5 3 2 4 3 2 3 4 3 2 2 9 23 14 9 12 15 16 9 10 25 16 26 11 7 8 3 6 4 3 6 6 2 0 3 3 4 2 7 14 10 14 38 35 16 15 17 25 61 100 18 19 30 6 4 6 3 1 6 10 6 16 10 10 4 7 7 10 3 1 14 33 42 26 14 6 21 11 17 4 1 1 3 3 1 2 4 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 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 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 3 1 2 3 3 2 3 5 3 4 6 8 7 11 7 7 5 3 5 32 29 46 88 82 32 16 10 9 4 5 5 5 3 1 3 3 2 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 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 1 3 2 1 2 3 2 1; 1HNMR: 86 85 s 1H | 73 73 m 2H | 73 72 m 2H | 41 41 s 2H | 36 36 d 3H J 7 | 24 23 dt 2H J 74 128 | 22 21 dt 2H J 75 128 | 18 17 pd 2H J 27 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN(CC=C)CC(=O)c1cccnc1 | ir: 18 7 2 15 7 7 10 9 6 6 5 7 6 5 5 6 4 3 3 4 5 2 25 11 4 7 14 10 6 5 10 12 9 31 43 93 15 7 5 4 17 3 5 4 3 3 3 3 3 4 4 5 16 22 7 7 16 33 13 7 5 5 12 64 29 6 5 7 6 33 25 88 37 7 8 18 8 3 7 16 26 38 46 20 11 13 5 5 5 6 9 10 4 5 4 4 4 9 16 5 8 6 4 7 7 4 3 5 4 3 4 4 5 6 34 19 6 5 7 11 13 8 9 72 32 8 4 7 7 8 24 6 5 4 7 7 18 48 31 100 0 9 9 7 24 20 6 5 3 4 4 2 6 10 62 4 5 5 5 1 49 20 5 5 4 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 5 5 6 11 34 16 10 12 12 29 17 40 28 4 10 13 19 15 13 11 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; 1HNMR: 91 91 t 1H J 18 | 88 87 ddd 1H J 16 26 45 | 83 83 m 1H | 74 74 dd 1H J 48 77 | 58 57 ddt 2H J 58 115 171 | 52 52 ddt 2H J 13 24 170 | 51 51 m 2H | 39 38 s 2H | 33 33 dt 4H J 14 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCN(CCCC)c1nc(-c2cccc(OC)c2)c(C=O)s1 | ir: 4 2 2 2 4 3 1 3 4 2 3 2 2 2 1 3 3 1 2 3 3 2 1 2 3 2 1 2 3 3 3 5 4 7 3 4 3 3 5 11 7 6 16 5 4 7 7 11 30 19 5 4 4 0 2 6 3 6 9 4 5 2 2 7 12 4 11 20 12 15 8 10 4 5 6 10 8 6 2 4 6 14 9 4 5 1 2 1 4 7 7 5 3 3 3 2 7 4 7 9 4 3 2 10 7 15 20 16 16 28 28 14 8 10 4 6 14 5 33 38 21 17 9 5 7 6 21 9 22 6 5 6 24 7 2 1 2 2 3 1 2 7 5 3 1 2 1 1 1 2 2 1 3 4 3 2 13 14 4 0 1 2 1 1 4 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 2 2 5 4 6 6 10 12 15 6 4 8 7 7 8 14 28 97 35 22 100 37 6 3 6 4 3 3 3 1 1 1 2 1 0 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 100 100 s 1H | 75 75 ddd 1H J 12 21 86 | 74 73 dd 1H J 79 86 | 73 73 t 1H J 21 | 69 68 ddd 1H J 13 22 81 | 39 38 s 2H | 34 34 t 4H J 71 | 16 16 p 4H J 69 | 14 13 h 5H J 72 | 10 9 t 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)cc(OC)c1 | ir: 6 6 7 6 3 11 2 5 4 8 12 5 6 4 7 6 5 3 4 5 8 9 8 20 5 11 5 3 3 2 4 6 6 5 3 4 6 9 13 5 7 8 3 2 1 1 1 0 1 1 1 1 2 3 3 5 2 3 3 3 2 3 5 7 4 8 14 35 11 21 9 10 6 4 4 4 6 4 9 3 4 3 4 3 2 1 1 5 4 1 2 2 4 9 10 15 5 2 3 3 2 2 3 7 5 2 2 5 5 4 6 7 10 11 8 5 4 12 38 14 6 18 14 12 5 14 8 17 10 12 3 9 4 5 8 6 9 5 3 2 1 2 5 4 48 7 3 4 5 6 16 100 6 1 1 1 1 0 1 3 31 17 5 2 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 5 1 3 2 5 3 4 2 2 2 9 6 9 17 16 9 35 17 10 3 3 3 3 3 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 66 66 dtt 2H J 9 22 147 | 64 64 t 1H J 23 | 47 46 dd 1H J 23 50 | 42 42 t 2H J 9 | 41 40 m 4H | 40 39 ddd 1H J 39 62 105 | 38 37 dd 1H J 51 121 | 38 38 s 3H | 37 36 m 2H | 36 35 t 2H J 64 | 33 33 s 2H | 33 32 p 1H J 57 | 21 20 p 2H J 64 | 15 14 s 7H | 9 8 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cccc(OCC(O)CNCCOc3ccc(O)c(C(N)=O)c3)c2)n1C | ir: 3 3 2 3 3 2 3 3 2 3 3 6 6 5 14 3 1 5 5 2 1 7 3 2 2 3 2 1 1 2 5 8 3 2 2 1 2 1 1 1 2 4 6 14 6 3 5 5 7 3 3 5 4 6 8 8 10 9 5 2 2 1 3 2 2 1 4 3 9 10 4 1 1 4 2 3 2 2 2 8 13 8 6 4 2 1 1 2 8 12 2 4 2 2 1 1 3 2 1 1 1 1 1 1 1 3 4 1 1 1 1 1 2 2 1 9 4 6 3 2 1 2 2 4 3 3 4 7 4 3 1 1 2 4 2 2 8 1 1 2 2 2 1 1 1 1 1 2 4 2 13 2 7 2 2 2 2 3 21 2 1 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 0 1 3 3 1 6 12 8 6 5 4 1 0 8 100 12 7 2 0 2 3 1 1 2 5 9 8 23 5 2 1 2 1 0 1 2 3 12 3 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 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1; 1HNMR: 76 75 s 2H | 74 74 d 1H J 26 | 73 72 m 2H | 72 72 t 1H J 21 | 70 69 d 1H J 94 | 69 68 m 2H | 66 65 d 1H J 70 | 52 52 dq 1H J 8 67 | 42 41 t 2H J 46 | 41 40 m 3H | 40 39 m 1H | 38 38 m 1H | 35 35 s 3H | 32 31 m 1H | 31 30 tt 2H J 48 97 | 30 29 m 1H | 22 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1 | ir: 4 6 7 5 4 3 2 4 1 2 2 1 2 7 19 7 5 2 1 1 1 0 0 1 1 1 1 0 1 0 0 1 3 9 3 1 1 0 1 1 1 3 4 3 1 0 5 14 7 2 2 5 7 12 14 19 12 8 5 2 1 2 1 0 0 1 1 2 5 4 3 1 1 1 2 3 1 1 1 1 1 1 1 3 1 1 1 3 3 5 1 0 1 1 1 2 2 4 1 1 1 0 0 2 3 2 2 1 1 1 1 0 0 1 2 6 7 3 2 1 2 3 1 2 3 2 5 1 1 1 0 0 0 1 3 3 4 3 1 1 1 3 12 100 17 5 1 4 17 23 20 9 9 2 1 9 56 4 2 1 1 1 2 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 1 1 1 5 3 4 18 29 19 9 4 2 1 1 1 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 82 82 d 1H J 79 | 80 80 dd 1H J 11 77 | 80 79 m 1H | 78 77 m 4H | 76 75 td 1H J 16 80 | 70 69 m 2H | 53 52 d 2H J 9 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(c1ccccc1)c1ccc(C(=O)C(C)(C)Br)cc1 | ir: 3 9 4 2 3 2 3 1 6 4 1 2 4 3 4 3 3 4 2 2 0 1 1 2 4 1 3 3 3 11 17 8 5 4 11 5 3 21 10 5 18 35 6 4 3 7 5 2 4 1 1 1 3 5 12 19 9 7 3 5 2 0 3 4 15 5 5 11 4 7 6 1 2 5 3 1 2 1 1 2 1 1 0 0 1 4 7 2 5 18 6 3 1 10 3 12 3 9 3 7 3 3 2 2 1 2 1 2 2 2 2 6 12 3 3 13 17 5 5 10 10 14 14 8 6 10 3 9 10 13 5 5 3 7 12 25 8 2 6 9 15 45 9 35 100 14 7 4 2 4 10 9 8 5 3 1 1 1 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 2 1 1 2 4 2 2 1 2 2 4 4 7 9 23 18 28 88 46 23 7 4 2 3 2 1 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 m 2H | 73 72 m 7H | 72 72 m 1H | 46 46 ddd 1H J 10 78 87 | 37 36 s 3H | 32 31 dd 1H J 80 171 | 29 28 dd 1H J 80 171 | 19 19 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2nc([C@H](C)NC(=O)OCc3ccccc3)n(-c3ccccc3)c12 | ir: 7 6 7 5 3 2 2 2 4 5 2 3 2 1 2 1 2 6 5 12 5 4 3 1 3 3 6 12 13 22 18 41 21 24 15 23 26 35 32 28 30 20 74 13 6 6 7 31 7 1 1 1 1 0 2 2 2 2 1 1 1 3 2 2 3 3 5 9 21 9 7 4 2 5 2 2 3 22 9 5 1 3 3 2 2 1 1 1 3 5 3 2 1 3 1 1 2 3 7 3 1 1 3 9 4 3 4 2 3 1 5 3 5 18 10 8 4 3 4 5 4 5 2 2 6 3 8 8 2 2 2 6 8 28 39 33 50 23 6 1 10 23 33 14 67 72 90 18 14 30 9 7 7 3 2 1 2 5 2 10 1 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 1 2 2 1 2 6 6 2 4 15 19 16 48 100 96 42 17 6 4 3 4 4 1 3 1 1 1 1 1 1 1 1 1 2 2 2 7 21 45 27 4 1 3 2 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 77 77 dd 1H J 11 66 | 74 73 m 12H | 73 72 ddd 1H J 8 15 81 | 66 66 d 1H J 78 | 51 51 dq 1H J 55 79 | 51 50 s 2H | 24 24 s 2H | 18 17 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O | ir: 4 3 4 4 4 5 4 2 2 4 6 3 6 6 6 13 5 3 3 5 3 11 6 10 8 12 13 4 3 12 20 10 4 9 14 4 4 5 9 20 19 8 12 5 4 11 30 8 6 2 4 6 4 3 9 26 8 9 6 5 24 27 60 16 10 6 5 4 12 6 6 7 8 17 12 3 6 34 15 6 3 4 7 5 4 4 6 3 6 4 3 4 3 3 2 3 8 3 3 4 3 3 3 7 11 20 5 4 4 3 9 23 5 4 2 5 3 3 6 8 11 9 10 5 11 4 6 4 5 5 7 12 21 21 100 37 11 13 10 5 3 5 6 7 5 8 9 8 15 8 20 37 22 5 5 2 6 77 2 6 3 0 3 5 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 3 2 3 3 2 2 3 3 6 8 12 40 34 50 26 3 4 2 4 3 2 3 5 3 4 7 20 22 5 6 6 3 3 4 15 7 13 12 25 22 6 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 87 87 m 2H | 80 80 t 1H J 56 | 79 78 m 2H | 78 77 m 2H | 73 73 m 2H | 73 72 m 1H | 72 71 m 4H | 36 36 ddd 1H J 37 57 126 | 34 33 m 2H | 34 34 s 3H | 30 30 ddt 1H J 9 60 152 | 28 28 d 2H J 60 | 28 27 ddt 1H J 9 59 152 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1cc(Nc2c(C)c(-c3ccccn3)nc3cc(F)ccc23)cc(N2CCOCC2)c1 | ir: 3 1 1 2 6 3 7 3 2 5 5 3 4 1 1 1 3 1 0 7 4 8 5 7 2 2 2 3 3 6 13 6 5 4 4 4 4 4 6 100 31 3 3 3 2 1 0 2 5 7 7 1 2 3 13 1 3 6 3 0 1 1 2 4 4 2 5 12 21 11 4 2 2 6 3 2 10 1 4 5 4 2 2 1 2 2 3 3 1 1 1 1 1 1 2 4 2 5 11 2 1 1 1 9 18 4 1 0 1 2 1 2 1 2 1 3 7 7 8 4 8 5 4 4 1 1 1 2 2 1 0 1 3 6 3 7 10 4 2 1 2 5 3 8 59 14 7 40 9 5 4 4 2 4 13 1 9 6 2 2 1 0 1 3 10 6 12 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 3 6 9 7 48 37 5 2 2 1 1 0 0 1 1 1 1 1 2 3 1 1 2 4 3 3 11 24 26 28 51 5 3 2 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 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 17 41 | 82 81 dd 1H J 14 83 | 81 80 dd 1H J 50 86 | 77 76 m 2H | 77 76 s 1H | 74 74 t 1H J 22 | 72 71 m 2H | 71 71 t 1H J 21 | 67 67 q 1H J 51 | 64 63 t 1H J 22 | 39 38 m 4H | 34 34 m 4H | 30 29 d 3H J 51 | 25 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(=O)n(C)nc1-c1ccccc1 | ir: 0 1 2 1 0 1 3 1 1 3 1 1 0 2 4 2 4 2 1 1 0 1 1 1 1 3 6 5 7 9 22 8 11 4 1 1 1 2 12 3 5 14 100 3 2 2 1 1 1 1 0 1 1 1 1 2 11 2 1 1 1 1 2 8 1 1 2 5 15 5 1 3 3 2 2 3 5 6 4 1 2 1 1 1 5 4 1 1 5 7 1 0 1 3 4 0 1 1 1 5 1 1 1 1 0 1 5 7 34 6 1 1 1 1 1 1 3 4 6 6 4 2 1 1 3 2 3 1 5 10 5 3 2 1 42 1 0 8 6 43 5 1 1 2 5 8 8 2 1 3 1 7 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 7 1 1 2 1 2 2 4 3 1 2 5 5 8 12 9 25 46 20 22 9 5 9 2 3 1 2 5 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 75 75 m 2H | 75 74 m 1H | 37 37 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)N1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1 | ir: 18 11 3 5 8 11 5 13 3 4 6 10 16 8 5 11 17 6 7 9 13 87 84 21 12 12 7 7 4 5 5 5 32 7 6 6 6 5 6 4 3 4 69 3 3 8 6 4 3 11 4 4 2 4 3 3 55 81 8 11 4 2 5 4 8 5 6 6 24 74 15 6 7 7 4 6 5 43 31 27 53 19 6 4 5 9 15 25 97 52 14 22 5 6 10 5 5 5 7 7 22 17 19 15 63 41 35 6 8 7 6 4 4 4 4 11 10 5 4 6 8 35 8 7 5 5 6 26 18 9 3 4 3 8 11 25 4 3 3 3 4 32 8 100 6 12 14 3 3 3 4 0 60 8 14 4 3 6 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 3 4 6 3 3 3 3 4 4 3 3 3 4 3 9 13 14 9 28 77 38 12 8 3 4 4 4 2 14 16 4 2 3 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 88 88 dd 1H J 20 88 | 85 84 d 1H J 21 | 82 81 d 1H J 88 | 80 80 dq 2H J 16 88 | 75 74 m 1H | 73 73 m 2H | 39 38 m 4H | 34 34 m 4H | 29 29 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=C(c2ccccc2)c2ccccc2C1(O)c1ccc2c(c1)OCO2 | ir: 4 6 1 5 3 5 6 9 9 9 10 5 8 5 3 1 4 3 2 2 1 2 3 2 5 2 1 1 2 7 2 2 1 14 7 6 4 1 3 4 11 12 28 8 3 2 1 1 1 1 1 2 5 2 9 1 1 3 1 1 3 3 2 3 1 25 2 4 11 5 6 1 2 2 3 1 1 3 19 6 3 3 6 5 50 9 1 3 23 2 3 7 2 6 2 4 2 2 1 1 10 3 2 6 2 1 1 1 1 1 4 1 1 2 5 16 2 1 1 2 4 3 2 1 4 2 1 8 1 3 3 20 29 6 4 15 6 2 1 4 3 8 4 5 20 1 3 2 2 11 19 13 2 2 10 4 1 0 0 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 1 1 2 1 1 9 16 20 100 18 7 5 5 3 14 100 6 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 75 74 m 1H | 75 74 m 7H | 74 74 m 1H | 74 74 s 0H | 73 72 dt 1H J 16 62 | 70 70 d 1H J 17 | 69 68 m 2H | 59 59 s 2H | 57 57 s 1H | 43 42 q 2H J 71 | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)NC(Cc2ccccc2)c2ccccc21 | ir: 0 0 2 2 7 1 0 0 4 1 5 2 0 2 0 1 2 3 2 3 4 2 1 1 1 2 4 4 3 2 3 2 12 9 8 11 5 10 18 11 9 10 6 11 5 1 3 1 1 2 1 2 1 2 4 1 2 1 11 4 2 1 0 1 1 0 8 14 9 11 2 2 2 1 2 1 1 1 1 0 0 1 1 1 1 1 0 1 8 4 2 2 3 9 1 1 6 1 3 2 2 0 0 0 1 0 0 2 2 1 1 2 1 2 9 1 2 4 2 6 3 2 3 1 1 1 1 10 9 4 13 1 1 0 1 4 2 2 1 3 10 3 20 10 15 6 19 5 3 6 1 6 100 5 4 2 0 1 2 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 2 2 2 3 7 3 16 20 13 6 2 2 2 1 2 1 1 1 0 0 0 0 1 2 1 1 1 2 3 5 15 36 17 9 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 d 1H J 77 | 75 74 m 2H | 73 73 m 2H | 73 72 m 1H | 72 72 m 3H | 72 71 ddq 2H J 8 16 61 | 70 69 tt 1H J 22 121 | 69 69 dq 1H J 9 18 | 69 69 dq 1H J 9 19 | 64 63 d 1H J 80 | 57 56 m 1H | 50 49 m 1H | 44 43 dq 1H J 59 77 | 37 36 m 2H | 31 30 ddt 1H J 9 60 141 | 29 29 ddt 1H J 9 59 141 | 14 13 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(Br)ccc1C(=O)OC1CCN(Cc2ccccc2)CC1 | ir: 2 4 7 4 2 3 10 8 17 8 13 27 10 8 7 5 4 7 10 9 11 10 12 11 4 4 6 3 2 4 4 4 2 2 2 2 4 16 27 39 14 4 3 6 4 6 4 2 3 2 2 2 2 5 18 9 4 4 3 1 2 2 2 3 2 4 5 9 5 7 5 7 9 2 4 4 2 9 6 4 24 25 5 2 3 3 8 4 3 4 16 5 5 2 1 2 3 7 8 4 3 4 2 3 3 4 3 7 17 15 4 3 5 3 1 1 2 2 5 3 3 2 1 2 3 6 7 3 3 3 3 5 3 4 5 13 11 18 15 4 2 3 4 4 5 1 4 11 2 2 2 9 30 8 4 4 10 49 41 13 2 7 64 11 2 0 2 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 2 6 15 11 30 31 15 6 5 2 2 2 3 1 2 2 1 1 1 2 1 2 3 11 34 9 3 2 1 1 2 3 2 2 4 12 100 49 4 2 2 2 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; 1HNMR: 79 78 d 1H J 88 | 73 72 m 6H | 72 71 d 1H J 22 | 70 69 s 2H | 51 50 p 1H J 45 | 36 35 d 2H J 8 | 30 29 ddd 2H J 56 82 121 | 28 27 ddd 2H J 57 84 123 | 22 21 dddd 2H J 46 55 82 129 | 20 19 dddd 2H J 45 56 82 129 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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