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N#Cc1cnc2ccc(OCCCO)nc2c1CCC12CCC(N)(CC1)CO2 | ir: 2 8 3 7 4 5 7 6 6 24 3 2 5 3 6 5 4 4 2 2 5 5 7 100 1 7 3 3 2 2 3 4 2 2 5 7 6 3 4 3 2 3 4 6 2 2 2 2 4 2 4 19 15 3 2 13 41 8 70 29 12 3 3 2 14 4 5 8 7 9 4 15 3 3 2 2 2 2 2 2 3 3 2 4 3 10 16 9 13 25 36 9 9 14 23 7 5 12 5 3 2 5 4 2 2 3 4 4 3 3 3 5 3 5 9 7 15 4 4 7 10 6 8 3 5 7 5 7 4 5 5 26 21 6 7 22 9 25 42 13 9 5 3 2 3 25 9 1 1 3 3 1 13 0 1 2 2 1 2 2 2 2 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 36 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 2 2 3 4 4 3 3 3 3 3 4 2 7 13 5 4 11 15 4 5 3 5 12 25 7 4 3 3 5 13 47 18 13 5 6 7 5 3 29 26 4 4 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 s 1H | 82 81 d 1H J 81 | 70 69 d 1H J 81 | 44 43 t 2H J 72 | 38 37 q 2H J 61 | 37 36 s 2H | 35 34 t 2H J 74 | 29 28 t 1H J 58 | 21 20 tt 2H J 62 71 | 20 18 m 8H | 18 17 ddd 2H J 44 71 141 | 16 15 ddd 2H J 45 71 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CSC(C(Cl)Cl)=N1 | ir: 1 1 0 1 2 3 4 24 13 7 7 5 3 2 3 2 1 1 2 1 4 9 8 2 2 1 1 1 3 7 10 2 1 1 0 1 1 1 1 1 2 2 2 3 2 2 3 4 5 10 3 1 3 4 13 5 3 1 1 1 0 2 1 1 1 0 5 11 2 1 1 1 1 4 9 34 12 3 1 1 0 1 1 1 2 2 2 1 1 1 0 2 5 8 8 6 2 1 1 2 1 12 100 32 18 3 7 4 1 1 1 1 3 6 8 3 1 3 3 3 6 6 2 2 4 1 3 3 8 8 3 2 1 1 1 2 1 1 3 17 4 2 0 10 18 4 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 2 1 1 1 1 2 3 3 5 3 1 7 16 5 15 15 7 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 69 s 1H | 50 50 t 1H J 55 | 43 41 m 2H | 38 38 dd 1H J 55 115 | 36 35 dd 1H J 55 115 | 13 13 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=NC(C)C)NC(C)C | ir: 3 2 2 5 8 5 4 8 12 15 26 40 30 13 13 9 11 11 4 2 3 2 2 2 3 3 3 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 0 2 2 2 2 2 2 1 1 2 3 1 1 1 3 3 1 1 2 2 1 3 7 2 14 6 2 4 2 1 1 2 3 2 4 5 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 2 3 2 3 0 4 15 9 2 5 4 2 8 5 4 4 2 2 6 5 5 3 5 3 4 2 2 1 2 2 1 1 3 4 14 18 48 100 39 12 14 99 62 2 2 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 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 1 2 1 1 2 2 2 3 2 3 4 6 6 24 0 3 2 1 1 1 1 1 2 2 3 3 2 2 2 2 1 1 1 2 1 1 3 2 3 7 62 89 43 24 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; 1HNMR: 72 72 d 1H J 79 | 42 41 q 2H J 59 | 39 38 dp 1H J 53 79 | 37 36 p 1H J 73 | 13 13 t 3H J 59 | 12 12 d 6H J 53 | 12 11 d 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H](N)Cc1ccc(O)cc1 | ir: 2 2 2 1 5 5 4 1 3 3 2 1 3 8 3 2 2 0 1 1 1 1 2 1 1 1 1 3 2 4 1 1 0 1 1 0 1 2 2 2 1 0 1 1 1 2 2 4 1 2 4 4 3 11 22 23 4 10 7 11 44 14 11 6 3 2 2 4 11 16 13 3 4 8 11 17 1 55 13 24 30 21 27 10 4 4 1 5 19 28 8 2 1 1 3 3 5 6 2 2 1 1 1 1 1 1 6 1 2 1 1 2 1 4 2 2 2 3 3 12 6 5 6 8 4 6 20 6 16 7 13 23 17 14 10 6 5 4 2 1 1 1 3 12 20 2 1 6 33 7 2 2 2 1 1 1 1 1 0 0 0 3 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 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 1 1 1 1 1 2 6 5 2 3 3 3 4 1 3 4 4 1 2 2 4 3 4 4 9 4 8 49 6 2 3 4 5 5 20 100 67 11 3 2 6 16 88 59 8 7 6 4 6 24 47 12 2 1 1 1 1 1 0 1 2 1 2 4 5 2 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 70 dt 2H J 9 86 | 68 67 m 2H | 65 65 s 1H | 49 48 d 2H J 70 | 42 41 qd 2H J 40 64 | 39 38 p 1H J 68 | 32 31 ddt 1H J 9 67 147 | 29 29 ddt 1H J 8 67 147 | 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(-c2cccc(Cl)c2)cc1 | ir: 3 3 3 3 4 2 2 2 2 2 2 2 6 2 2 5 3 2 3 2 2 2 2 2 2 2 2 2 2 3 2 5 3 2 3 2 2 2 2 2 2 2 2 2 4 17 10 11 27 4 4 8 37 28 14 42 6 2 2 2 2 2 2 2 5 17 17 11 24 19 7 11 2 1 3 3 4 3 4 4 3 2 2 2 2 2 5 12 8 3 3 3 2 2 2 3 2 3 5 5 2 2 2 2 1 2 2 2 1 2 3 2 1 2 3 3 4 4 3 4 2 9 4 3 5 3 3 3 3 3 4 2 1 2 3 1 0 3 13 97 100 5 1 5 5 4 15 44 7 3 6 13 8 9 4 5 3 2 3 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 2 5 6 5 21 42 63 41 16 9 4 5 5 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 76 75 m 3H | 75 74 m 1H | 74 73 m 2H | 73 72 m 2H | 24 24 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCCOc1ccc(OCCCCCOS(C)(=O)=O)c(CCC(=O)OC)c1 | ir: 18 20 8 19 6 5 1 3 3 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 5 3 2 1 1 1 1 0 1 2 11 5 3 1 2 2 2 4 1 1 2 1 3 4 26 3 2 5 10 12 9 3 4 3 3 5 4 4 3 3 4 7 3 12 11 7 3 5 100 24 26 5 2 2 2 2 1 0 1 1 1 2 5 19 26 7 0 3 4 8 3 2 2 4 11 39 52 35 6 8 5 6 2 3 3 9 4 7 8 5 1 3 3 6 3 14 16 5 36 7 8 5 2 3 2 3 3 2 2 1 3 7 6 2 1 2 1 3 4 24 72 11 9 4 2 2 4 3 2 4 13 2 1 0 0 1 1 1 2 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 0 1 1 2 1 1 2 8 5 7 7 2 2 3 1 2 7 29 54 11 17 26 21 7 3 2 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 68 67 m 2H | 66 66 dt 1H J 9 18 | 41 40 m 4H | 40 39 t 2H J 60 | 37 36 d 6H J 13 | 30 30 s 2H | 29 28 tt 2H J 10 85 | 28 27 m 2H | 24 23 t 2H J 83 | 18 16 m 9H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)NCC(=O)O)c2)n1 | ir: 8 6 7 11 3 6 13 21 35 24 11 32 22 39 15 12 17 23 19 39 39 29 53 19 9 17 23 12 17 14 15 15 8 6 11 7 19 28 100 89 15 17 4 4 4 4 6 4 7 9 6 15 57 100 16 12 9 10 5 1 8 12 23 30 51 54 41 21 11 9 7 6 11 8 6 7 15 32 35 57 33 33 39 9 21 9 2 3 3 3 1 8 16 7 2 4 3 5 7 1 4 3 2 3 3 8 10 34 3 13 6 4 25 4 3 11 7 12 7 10 5 6 9 23 14 18 24 10 9 6 8 5 6 2 2 5 3 5 10 18 42 52 48 41 43 29 60 77 72 10 6 10 6 2 7 15 10 8 12 29 39 3 7 5 8 31 3 3 2 1 1 2 1 0 2 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 7 2 3 3 2 2 3 4 6 8 15 20 20 42 27 18 13 4 3 5 4 4 5 23 17 9 8 3 3 3 5 5 3 4 6 9 23 25 23 37 62 10 5 4 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 85 84 t 1H J 21 | 80 79 t 1H J 66 | 79 78 dddd 2H J 12 21 86 99 | 77 76 dd 1H J 80 87 | 74 73 d 1H J 19 | 72 71 m 2H | 68 68 s 1H | 58 58 t 1H J 46 | 40 40 s 2H | 39 38 d 2H J 66 | 37 36 td 2H J 46 64 | 30 29 td 2H J 8 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC1Cc2c(ccc(OC)c2C)C1=O | ir: 0 2 7 3 2 4 7 5 2 6 8 3 1 2 4 7 4 1 3 7 9 6 4 2 1 5 22 12 4 3 5 10 4 4 23 5 3 5 23 62 18 9 4 0 2 7 6 2 2 4 7 3 4 27 100 92 13 10 7 7 5 16 6 7 3 4 1 2 2 5 4 3 6 4 6 3 4 3 15 4 2 1 1 1 2 1 1 1 2 1 2 9 4 6 5 13 9 8 3 2 7 3 9 31 8 6 4 3 11 30 24 34 15 12 10 8 9 15 13 16 13 5 12 11 7 12 13 20 13 6 11 16 1 2 2 2 2 4 3 13 51 24 5 3 3 5 9 5 4 10 3 3 5 22 28 2 1 1 3 7 50 4 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 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 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 0 0 1 1 1 1 1 1 0 1 1 1 2 2 2 4 4 5 6 6 7 7 11 7 12 11 9 24 16 32 17 12 33 38 12 4 2 3 1 1 2 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 d 1H J 88 | 68 68 d 1H J 88 | 38 38 s 2H | 31 30 p 1H J 63 | 28 28 dd 1H J 64 156 | 26 25 dd 1H J 64 156 | 22 22 s 2H | 19 18 dtd 1H J 62 86 134 | 16 15 dtd 1H J 60 85 134 | 15 12 m 5H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2cc(OCc3ccccn3)ccc2[nH]1 | ir: 3 3 2 3 2 1 1 1 1 1 1 1 2 2 2 5 100 34 4 2 2 2 2 2 1 2 6 9 3 1 1 2 2 8 2 21 3 3 29 3 1 1 1 1 2 2 2 3 2 1 1 2 3 4 13 0 5 18 1 2 2 10 2 2 5 1 4 12 8 11 2 2 1 1 1 2 1 1 2 2 1 2 3 2 1 1 1 1 2 9 1 1 1 1 2 2 2 1 2 2 6 6 5 2 1 1 2 2 3 1 2 2 0 2 4 13 13 8 4 2 2 2 1 4 33 11 6 2 3 2 2 1 1 2 4 6 17 12 7 8 14 9 3 2 11 4 2 4 6 2 2 12 8 3 2 7 24 7 1 38 7 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 4 1 5 41 21 5 10 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 9 6 5 21 13 5 5 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 90 s 1H | 86 86 dd 1H J 17 42 | 79 78 td 1H J 16 74 | 76 76 dq 1H J 10 74 | 74 73 ddd 1H J 15 42 73 | 73 73 m 2H | 73 72 d 1H J 22 | 71 70 dd 1H J 24 73 | 53 52 d 2H J 9 | 40 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(Cl)cc(Cl)c1)NC(c1ccc(C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1 | ir: 1 2 1 1 1 1 1 1 1 1 2 4 4 7 3 4 2 4 5 6 13 22 3 15 12 4 2 1 2 7 2 2 2 1 2 1 2 1 8 7 6 38 13 2 1 2 2 2 3 2 3 11 5 5 8 8 11 6 5 2 1 2 1 3 5 3 13 6 7 3 3 0 1 2 3 2 6 10 23 7 4 2 1 1 2 3 1 6 3 3 4 3 2 1 2 7 2 2 1 1 1 2 4 1 1 1 1 12 1 1 2 2 5 2 8 17 4 5 4 4 3 3 4 5 2 3 4 3 3 1 1 1 1 1 1 1 1 1 1 1 2 5 7 9 8 3 10 9 9 18 10 12 10 4 2 1 1 2 18 5 9 37 5 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 2 2 2 5 6 15 66 15 4 3 3 1 0 3 7 23 100 6 1 3 2 1 0 2 2 2 3 4 5 17 32 15 5 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 88 s 1H | 81 81 s 1H | 80 79 m 2H | 76 76 d 2H J 22 | 74 73 m 4H | 73 73 m 2H | 72 72 t 1H J 22 | 69 68 d 1H J 82 | 61 61 ddp 1H J 9 36 46 | 59 58 dd 1H J 9 82 | 27 27 ddq 2H J 10 56 65 | 21 20 dddt 2H J 10 46 58 69 | 18 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@@H]1CN(c2nc(C3CC3)c(N)cc2C#N)CCN1C(=O)OC(C)(C)C | ir: 37 25 14 21 26 44 57 18 12 18 32 35 5 9 38 34 16 15 8 8 13 62 13 6 8 6 5 5 4 5 5 3 2 5 12 11 9 5 12 10 29 13 19 44 20 16 6 3 3 8 5 4 10 10 3 2 3 5 3 3 6 8 5 2 4 4 4 2 10 6 3 2 2 5 3 4 9 8 4 2 4 9 13 17 10 8 4 11 5 13 8 18 11 11 5 8 5 8 7 14 34 21 5 6 8 9 8 66 14 4 4 8 8 16 6 4 9 4 9 12 12 16 6 4 6 29 9 12 28 15 19 21 10 12 10 19 8 10 9 13 9 5 5 7 8 19 23 17 8 28 28 100 15 11 11 37 7 1 4 3 32 80 14 6 3 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 15 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 2 3 3 1 1 3 2 2 2 3 3 1 2 4 4 1 4 4 3 3 4 5 3 3 5 14 10 11 24 16 24 50 15 9 10 7 4 4 4 2 2 3 1 1 4 3 3 2 6 34 94 8 2 1 2 3 3 2 2 2 4 29 22 11 3 3 1 2 3 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 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; 1HNMR: 73 73 s 1H | 44 43 s 2H | 40 38 m 3H | 38 37 m 2H | 37 36 m 2H | 23 22 p 1H J 60 | 21 20 dhept 1H J 71 84 | 15 14 s 7H | 11 11 m 2H | 10 8 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)OC(=O)c1cc(-n2c(=O)c(CBr)cn(C)c2=O)c(F)cc1Cl | ir: 4 4 3 4 7 5 4 2 3 7 2 2 1 1 1 1 1 1 0 1 1 6 1 1 1 2 5 2 2 6 1 1 1 0 1 1 1 1 1 1 2 1 1 1 1 0 0 2 2 1 2 10 100 58 7 0 0 2 1 1 1 2 1 1 2 1 1 2 5 2 1 1 1 1 2 1 1 1 1 1 1 0 3 10 10 4 1 1 1 1 2 0 1 1 0 1 1 1 0 1 7 6 2 4 9 2 1 1 3 3 1 1 2 5 2 2 2 6 5 3 2 1 1 2 2 1 2 3 5 3 5 4 1 2 5 3 2 2 2 1 1 1 0 1 3 1 1 1 3 15 12 15 15 13 4 1 1 1 1 1 2 6 23 5 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 12 4 13 17 5 0 6 7 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 81 d 1H J 47 | 79 78 h 1H J 11 | 74 73 d 1H J 121 | 50 49 hept 1H J 58 | 40 40 d 2H J 14 | 35 34 d 3H J 10 | 14 13 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(Nc3ccc(Br)cc3F)ccnc2cc1O | ir: 28 50 22 11 17 11 8 4 6 1 4 4 5 4 14 3 1 2 5 10 2 2 2 6 3 10 3 3 4 2 1 1 2 2 2 3 4 1 1 1 1 1 1 2 2 2 3 2 3 1 7 6 6 10 45 29 6 3 2 2 1 2 9 1 1 18 8 16 39 22 2 1 4 5 5 4 4 3 11 20 12 23 4 12 8 3 1 1 1 1 0 1 1 1 4 4 2 30 5 26 2 3 2 2 1 1 0 1 1 1 0 1 6 22 7 3 4 2 2 2 1 1 2 2 1 4 3 3 1 1 2 12 2 1 1 1 1 1 1 1 1 0 1 2 10 2 5 6 32 13 7 6 11 8 4 4 34 6 1 2 16 5 49 9 2 0 2 6 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 1 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 2 17 88 37 11 4 0 2 4 2 34 77 3 2 0 2 2 1 0 1 2 4 2 7 4 5 4 100 23 10 5 2 1 2 1 1 2 1 1 0 1 1 2 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 85 84 d 1H J 42 | 82 82 s 1H | 79 79 d 1H J 27 | 77 77 s 1H | 74 74 s 1H | 74 73 dd 1H J 21 121 | 73 72 dd 1H J 21 77 | 71 71 dd 1H J 47 78 | 70 70 d 1H J 40 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1ccc(N)cn1 | ir: 10 23 17 14 19 9 8 2 2 2 1 5 8 6 9 9 3 2 2 1 1 2 2 1 2 2 2 2 2 3 2 3 51 12 20 23 2 3 4 1 10 7 6 13 4 4 2 2 1 2 1 1 1 8 1 4 4 5 5 1 3 3 1 1 1 2 1 1 3 4 3 1 1 2 1 1 2 3 2 8 6 12 1 5 2 1 0 1 3 2 9 3 6 2 0 0 1 2 1 2 1 1 0 1 2 1 0 3 2 1 0 1 2 1 1 3 5 1 0 1 2 1 2 8 5 7 5 2 3 18 17 14 3 2 1 1 1 1 1 1 2 2 13 31 29 19 3 4 6 11 4 6 5 7 2 10 27 27 2 0 1 2 15 35 6 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 3 2 6 6 6 5 10 2 3 2 2 2 1 1 1 1 1 0 1 2 2 1 3 21 28 4 3 6 5 11 9 7 6 3 83 32 37 100 7 2 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 1 2 2 2 1 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; 1HNMR: 83 83 d 1H J 20 | 78 78 d 1H J 81 | 74 73 m 2H | 40 40 s 2H | 30 29 d 3H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1cc(C)c(Cc2ccc(-c3cn(C)nc3C)nc2)cc1C(=O)OC | ir: 18 15 25 29 30 32 16 35 14 13 11 5 3 19 26 19 12 11 8 4 3 8 14 9 6 8 7 3 5 5 8 5 6 14 27 27 32 10 13 11 11 18 8 11 4 8 5 10 5 6 6 12 18 81 85 25 9 6 8 7 4 12 9 10 27 18 11 13 43 50 79 41 42 15 7 3 5 5 1 2 3 8 4 13 8 6 3 1 5 6 13 12 14 6 11 23 57 29 22 5 2 5 11 6 7 3 3 3 2 3 8 5 22 18 16 13 6 7 15 35 12 9 9 21 8 11 26 15 24 8 6 6 15 41 16 14 18 23 20 37 77 17 11 84 96 62 20 14 60 35 15 16 10 7 4 27 18 4 2 4 12 30 14 10 6 4 2 4 2 0 2 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 3 8 3 3 2 2 2 2 4 5 8 8 40 11 10 19 21 9 46 97 100 22 31 15 30 13 6 9 5 6 2 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1; 1HNMR: 86 85 dt 1H J 8 18 | 77 76 d 1H J 80 | 76 76 t 1H J 9 | 75 75 m 2H | 72 71 m 2H | 58 57 dd 1H J 24 165 | 56 56 dd 1H J 24 111 | 40 40 q 2H J 9 | 39 39 s 3H | 39 38 s 3H | 25 25 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(C=O)CC1 | ir: 46 23 86 27 24 27 33 22 67 100 46 67 54 18 20 14 13 12 12 6 3 10 13 6 5 12 11 5 3 9 9 3 4 13 17 6 6 17 11 2 7 20 13 7 10 12 12 3 10 21 24 17 21 38 25 10 25 21 31 14 14 40 16 18 8 15 9 4 7 12 4 1 9 10 6 4 12 9 4 5 8 9 3 2 16 17 8 9 10 11 5 4 11 10 5 5 17 20 3 6 15 31 20 7 22 25 28 11 63 66 59 86 27 47 30 18 20 28 26 46 48 83 9 66 35 20 22 35 53 31 48 23 29 12 16 44 47 23 13 12 17 4 3 18 13 11 13 20 41 11 72 83 93 18 13 12 8 2 5 7 5 2 4 8 5 1 4 9 5 0 4 9 4 0 5 8 4 1 5 8 4 1 5 8 3 1 6 8 3 1 6 7 3 2 6 7 2 2 6 7 2 2 7 6 2 2 7 6 1 3 7 6 1 3 8 5 1 4 8 5 0 4 8 5 0 4 9 4 0 5 9 4 0 5 8 4 1 5 8 3 1 6 8 3 2 6 7 3 2 6 7 3 2 6 7 3 2 8 7 4 3 8 7 5 5 11 10 8 8 23 25 23 11 14 11 12 7 21 11 15 37 29 29 70 49 59 19 6 6 10 5 3 6 9 4 2 5 8 3 2 6 7 3 2 6 7 3 2 6 7 3 2 6 6 2 3 6 6 2 3 7 6 2 3 7 5 2 3 7 5 1 4 7 5 1 4 7 5 1 4 8 4 1 4 8 4 1 5 7 4 1 5 7 4 1 5 7 3 2 5 7 3 2 5 6 3 2 6 6 3 3 6 6 2 3 6 6 2 3 6 5 2 3 7 5 2 3 7 5 2 4 7 5 1 4 7 4 1 4 7; 1HNMR: 96 96 dp 1H J 9 77 | 38 37 ddd 2H J 59 85 122 | 36 35 ddd 2H J 58 85 122 | 25 24 dp 1H J 57 77 | 22 21 ddtd 2H J 9 58 86 115 | 19 18 ddtd 2H J 9 58 86 125 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | ir: 3 8 5 5 5 5 6 6 4 4 7 7 4 7 12 7 10 6 8 6 6 3 3 4 9 5 4 6 5 3 5 11 3 6 7 6 3 9 6 4 15 0 32 100 10 8 4 16 6 19 8 3 4 4 3 5 20 6 13 6 4 8 3 6 6 10 16 7 18 23 17 15 16 15 12 18 11 11 10 19 7 16 14 21 19 48 48 81 29 43 11 13 33 26 6 23 17 5 9 9 20 15 16 7 8 24 13 18 32 32 17 15 9 5 18 7 9 11 16 9 8 4 7 15 21 28 5 9 18 5 4 3 2 3 5 6 4 2 1 2 2 2 1 3 4 2 13 7 2 2 1 2 2 1 1 2 2 1 2 2 5 2 2 2 2 1 4 2 1 1 1 2 10 2 1 1 11 0 2 2 2 1 1 2 1 1 2 2 2 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 2 1 2 2 2 1 1 2 1 1 2 2 1 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 2 2 2 3 2 2 3 3 2 2 3 3 3 5 5 8 4 7 5 6 11 5 9 7 13 9 19 22 17 68 90 17 34 21 20 9 13 9 11 94 57 20 15 11 6 4 2 4 3 3 3 2 3 3 3 3 2 3 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 s 1H | 78 78 m 1H | 76 75 t 1H J 15 | 71 71 d 1H J 7 | 68 68 t 1H J 12 | 59 59 ddt 1H J 8 13 51 | 54 54 d 1H J 62 | 54 53 t 1H J 45 | 52 52 d 1H J 46 | 47 47 dtd 1H J 7 50 60 | 42 41 dtdd 1H J 8 19 30 49 | 40 40 s 2H | 40 39 qt 1H J 10 36 | 39 38 dddd 1H J 17 35 44 121 | 36 35 dddd 1H J 17 35 44 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(Cc1cc(-c2ccccc2)no1)OCC | ir: 5 3 2 2 2 2 2 3 2 3 5 6 18 7 5 16 15 9 2 2 2 1 2 2 2 3 2 2 3 14 14 11 12 4 3 2 2 3 8 27 5 19 11 4 4 5 15 3 3 4 3 3 3 2 3 1 3 4 3 12 3 2 3 2 5 10 22 14 7 24 15 22 14 27 18 13 22 25 20 16 88 20 4 4 1 1 3 2 2 4 2 2 1 1 11 6 3 3 3 2 2 4 5 5 2 1 2 1 1 2 1 4 7 7 17 12 6 10 2 7 3 7 9 7 14 14 4 6 2 5 4 3 4 4 8 2 2 4 7 47 39 10 4 3 32 8 3 7 2 3 2 4 3 0 100 12 5 3 2 1 1 2 7 3 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 3 3 5 6 7 3 3 3 5 4 4 4 4 8 22 30 9 6 23 27 40 11 5 3 3 3 4 2 2 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 m 2H | 75 75 m 2H | 74 74 m 1H | 70 70 d 1H J 10 | 43 42 dq 4H J 71 84 | 39 38 dd 2H J 7 119 | 14 13 td 6H J 7 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnn(-c2nc3ccccc3c(=O)[nH]2)c1 | ir: 3 3 3 4 4 4 4 4 4 6 12 5 3 4 4 4 4 3 3 4 13 4 4 3 3 13 6 5 9 5 4 3 3 4 4 3 3 5 7 12 14 4 7 20 21 0 43 16 4 4 4 4 4 2 5 3 4 4 4 16 8 12 7 4 3 4 7 5 8 4 4 4 5 4 4 3 5 4 3 3 3 9 3 3 8 4 3 3 3 3 3 3 3 3 3 3 9 13 8 4 3 5 3 4 4 3 3 3 4 3 3 3 4 6 20 4 4 3 3 3 4 5 8 4 4 5 13 14 20 5 2 4 4 3 3 4 20 10 3 10 18 4 4 23 8 24 5 4 14 7 4 4 4 2 4 5 4 3 4 9 13 25 100 1 4 6 3 2 3 4 3 2 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 4 4 4 5 5 5 17 23 22 8 17 4 3 4 4 3 3 4 3 3 4 5 4 3 4 4 3 3 4 8 4 25 14 12 4 5 4 3 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 81 80 dd 1H J 15 75 | 77 77 ddd 1H J 15 70 86 | 76 76 m 4H | 75 74 td 1H J 13 72 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)N1CCCCc1ccc(S(=O)(=O)Cl)cc1 | ir: 0 2 5 4 1 3 7 5 2 8 23 4 2 8 3 5 4 3 12 21 20 7 6 1 1 3 3 1 1 9 9 3 7 20 17 3 4 12 19 63 100 14 6 9 12 8 4 16 6 6 4 12 14 16 5 17 9 5 3 1 4 6 5 15 10 6 6 1 3 6 7 2 2 3 2 1 3 4 1 1 8 67 23 15 13 4 3 2 7 4 4 3 13 19 15 15 6 5 5 6 6 3 0 2 3 2 1 2 5 3 8 6 9 12 9 8 11 6 13 25 23 12 4 5 6 6 15 5 4 2 1 3 13 16 16 20 16 6 23 4 4 1 2 3 3 3 4 21 12 8 5 6 7 10 78 5 10 2 2 21 5 6 2 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 4 5 4 2 4 3 1 2 3 4 7 16 35 28 79 52 19 7 3 3 4 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 77 m 4H | 77 77 dd 2H J 31 51 | 74 73 dt 2H J 9 94 | 39 38 t 2H J 56 | 27 26 tt 2H J 9 74 | 18 18 p 2H J 59 | 17 16 tt 2H J 61 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCc2cc(Br)ccc21 | ir: 4 5 17 5 5 5 4 5 4 4 4 4 5 7 8 7 6 7 7 7 5 6 8 12 15 9 16 10 7 8 5 4 5 12 7 4 4 5 4 4 4 5 4 4 4 4 4 5 5 5 5 5 7 14 31 6 6 7 6 4 5 5 5 6 5 6 5 4 14 13 20 5 6 5 6 5 5 5 5 4 5 5 6 32 18 6 4 4 6 5 4 4 6 24 7 5 6 6 21 6 5 5 4 4 5 4 5 15 12 6 5 4 5 4 7 6 18 7 8 6 8 9 6 7 8 8 9 7 9 5 3 25 0 7 6 5 4 5 5 5 6 6 21 5 5 6 6 68 5 11 6 6 40 11 6 5 5 4 4 6 4 12 6 5 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 5 5 6 6 4 5 6 5 6 7 6 5 3 5 8 9 14 20 8 16 100 32 16 13 6 5 5 6 6 5 4 5 5 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 74 73 dd 1H J 24 90 | 72 72 dt 1H J 9 22 | 72 71 d 1H J 90 | 41 41 t 2H J 43 | 33 32 dtd 1H J 7 42 137 | 31 31 dtd 1H J 9 43 137 | 20 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(C(=O)N2CC=CC2)c(C(F)(F)F)c1 | ir: 3 4 5 4 1 2 6 3 1 1 2 1 2 2 3 2 5 3 4 1 6 35 100 16 9 9 4 4 3 2 1 3 4 2 1 3 4 2 13 4 2 1 1 2 2 1 1 3 1 1 1 2 1 2 6 4 5 1 1 2 1 0 8 2 2 1 1 2 2 3 1 2 6 2 1 7 5 2 10 25 2 1 1 2 1 3 4 4 4 3 2 2 3 2 2 1 1 2 6 7 2 2 3 2 10 4 2 2 2 2 4 16 19 7 5 17 6 2 3 2 2 3 4 4 4 2 2 2 2 2 16 4 1 2 2 1 1 11 3 2 3 4 34 14 13 7 4 3 7 4 3 8 12 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 2 1 2 4 8 24 31 5 2 3 4 2 1 1 1 5 20 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 dq 1H J 13 25 | 80 80 dd 1H J 22 84 | 79 78 d 1H J 85 | 60 60 p 2H J 15 | 40 40 t 4H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(-c2cnc3[nH]c(=O)n(Cc4ccccc4)c3n2)ccc1O | ir: 4 3 6 5 7 8 23 12 13 36 10 3 4 2 5 1 2 4 4 2 4 4 4 3 10 27 6 23 50 42 40 53 16 2 7 6 30 32 17 34 6 8 3 2 1 4 1 0 1 1 2 0 1 4 7 3 6 4 1 1 1 1 1 0 1 1 1 8 10 5 2 1 2 1 1 3 3 26 26 6 17 9 2 4 4 9 12 13 8 7 5 2 2 3 3 9 19 8 10 2 3 2 9 18 8 3 2 4 16 2 1 2 1 1 0 3 2 1 1 4 6 8 5 3 8 10 4 1 1 1 1 1 3 1 1 5 6 17 11 3 1 1 2 9 2 1 1 2 24 17 3 2 12 3 3 3 3 2 31 52 3 2 2 0 1 1 0 0 0 1 0 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 0 1 0 1 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 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 1 2 5 7 15 21 18 9 9 61 100 46 6 0 1 2 77 12 2 1 1 1 1 1 1 1 1 1 5 62 11 8 3 1 2 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 22 | 82 81 s 1H | 79 78 dd 1H J 22 93 | 73 72 m 6H | 71 70 d 1H J 93 | 53 53 t 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NC(C)C(=O)OC | ir: 3 12 20 13 5 4 5 3 3 3 8 4 2 1 3 1 1 1 1 1 1 1 1 3 13 8 2 2 4 6 33 18 47 47 4 2 2 3 2 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 6 0 4 13 2 1 1 1 30 13 5 4 1 1 2 1 1 1 2 4 2 1 1 1 0 0 1 1 0 1 1 1 0 2 2 2 1 1 1 1 0 1 1 3 4 6 4 5 14 2 2 1 1 2 4 6 2 8 20 35 39 5 4 3 4 3 4 3 1 1 1 1 1 1 1 1 1 2 1 3 5 67 100 44 10 15 10 59 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 2 2 4 4 4 5 8 3 1 1 1 2 1 1 1 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 3 15 38 15 28 38 6 3 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1; 1HNMR: 57 56 d 1H J 86 | 43 42 dq 1H J 63 88 | 37 37 s 3H | 36 36 s 3H | 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. |
Cc1noc2c(CO)c(I)ccc12 | ir: 6 5 5 7 5 7 3 10 6 5 3 11 11 5 5 6 7 5 11 13 6 10 8 5 6 4 2 5 4 2 2 5 4 2 3 5 4 2 4 14 10 2 3 5 3 1 3 5 3 1 3 6 4 2 15 6 5 2 4 7 4 2 8 9 6 1 5 6 3 3 5 6 3 3 6 4 4 4 4 7 3 6 8 8 28 16 40 100 32 49 20 23 12 7 6 11 3 4 6 4 1 3 6 5 0 3 6 4 1 3 7 4 1 4 9 6 2 4 6 6 0 6 7 3 3 5 5 3 9 78 11 3 1 4 5 2 2 44 11 4 2 14 4 2 2 4 4 2 2 4 4 3 5 35 5 0 2 5 4 4 2 5 3 1 2 5 3 0 2 5 3 0 3 5 2 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 1 2 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 1 4 4 2 2 4 3 1 2 4 3 2 2 4 4 2 2 4 5 4 4 5 4 5 8 6 5 4 4 6 10 7 24 27 20 13 4 8 8 3 6 22 5 3 4 5 2 2 4 4 2 1 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 81 81 d 1H J 81 | 76 76 d 1H J 81 | 50 50 d 2H J 55 | 30 29 t 1H J 54 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)Nc2ccccc2)cn1 | ir: 1 1 2 3 1 3 2 3 4 5 2 1 1 1 2 6 2 1 2 4 10 7 6 1 4 4 3 2 11 3 4 4 9 9 9 5 2 5 4 11 19 48 45 16 11 4 3 6 2 7 2 5 6 13 11 4 2 2 1 1 2 0 1 3 1 1 1 4 11 4 12 3 2 2 1 1 4 4 4 1 1 1 1 1 1 1 1 1 1 1 5 3 7 1 1 1 2 1 1 1 1 1 2 8 7 2 1 1 2 1 4 4 7 1 1 1 1 1 2 4 4 4 6 5 2 3 1 2 1 2 5 11 10 2 14 14 23 67 10 4 4 3 3 24 22 12 30 7 5 32 19 14 11 7 21 15 2 2 1 2 5 4 29 2 2 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 1 1 0 1 1 1 1 1 2 2 2 7 10 9 27 100 35 10 6 6 2 1 2 1 1 1 1 1 0 0 1 3 1 1 2 1 4 4 8 22 10 2 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 85 85 d 1H J 19 | 81 80 dd 1H J 19 81 | 77 77 m 2H | 76 75 m 2H | 75 74 ddd 2H J 10 73 81 | 74 74 m 1H | 74 73 m 2H | 72 71 tt 1H J 13 70 | 71 70 d 1H J 80 | 55 55 s 2H | 24 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(C)(N)C(N)=O | ir: 1 1 1 1 1 1 2 1 1 2 3 5 9 9 3 6 10 6 10 5 8 4 7 4 3 2 1 1 1 2 2 2 5 6 6 11 5 4 4 2 2 2 3 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 4 4 7 15 5 4 5 10 5 10 2 3 9 13 10 6 4 3 2 2 2 2 2 2 2 2 2 5 7 5 4 1 1 3 3 5 3 1 1 2 1 2 3 3 1 2 1 2 2 2 1 2 2 4 2 2 1 1 2 3 2 2 3 3 2 2 3 2 3 3 3 6 8 9 7 10 6 4 3 1 1 1 1 1 1 1 6 2 4 2 1 1 2 2 1 3 3 5 100 37 93 18 5 1 2 4 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 3 2 2 1 1 2 3 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 9 11 7 5 5 9 18 19 28 5 4 2 3 4 5 14 31 46 11 4 4 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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: 65 64 s 2H | 28 27 s 2H | 19 18 dt 1H J 69 150 | 16 15 dt 1H J 70 150 | 15 14 m 1H | 14 13 dq 1H J 74 136 | 13 13 s 3H | 9 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)OCC1Oc2cccnc2O1 | ir: 17 11 16 46 19 14 4 8 6 3 1 1 2 1 1 2 2 2 3 1 2 2 7 4 3 2 6 3 5 3 5 7 5 37 42 62 12 4 8 39 8 8 2 3 2 2 2 1 3 6 14 11 10 9 11 3 5 2 14 7 8 7 11 3 2 1 3 6 4 14 13 13 44 100 60 7 4 7 3 3 11 14 13 5 3 5 38 54 77 61 32 4 3 4 3 2 1 3 4 5 25 22 15 5 6 4 3 4 2 3 1 1 3 4 2 3 2 1 0 8 5 5 15 4 1 2 1 3 4 6 63 45 2 2 3 1 0 1 4 10 1 1 1 1 0 2 9 6 1 1 1 1 0 8 37 18 12 6 2 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 4 4 2 1 1 1 1 2 2 1 2 3 2 4 42 25 15 15 15 32 19 3 3 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 21 43 | 72 71 dd 1H J 43 81 | 71 71 dd 1H J 22 82 | 64 64 t 1H J 36 | 46 46 dd 1H J 35 130 | 44 43 dd 1H J 35 130 | 31 30 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(=O)C(C)(C)C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 | ir: 1 1 2 1 1 2 2 2 3 2 5 3 1 2 3 2 3 5 8 5 2 2 1 1 1 2 1 1 1 1 1 2 2 6 2 2 3 2 1 4 2 0 2 12 2 2 2 2 1 1 1 1 1 2 5 2 2 5 1 1 1 1 2 4 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 3 1 2 1 1 1 1 1 1 2 2 4 5 5 2 2 4 13 1 1 1 1 3 1 1 1 2 4 1 1 1 2 9 1 1 1 1 2 1 2 2 2 3 2 1 1 1 1 2 2 4 2 1 2 1 2 2 1 1 2 9 1 1 1 7 2 2 3 6 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 9 9 3 3 1 14 100 6 4 2 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7H | 72 71 m 2H | 53 52 dt 1H J 9 126 | 52 52 dt 1H J 8 127 | 44 44 s 1H | 30 29 hept 1H J 59 | 14 13 s 2H | 13 13 s 2H | 11 10 dd 6H J 59 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nc(-c2cc(Br)c(F)cc2F)ccc1N | ir: 1 2 1 2 2 1 2 1 2 2 14 7 8 8 6 4 2 2 7 7 3 2 1 2 2 1 1 2 1 0 0 1 2 0 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 3 11 2 0 1 2 2 0 1 1 1 2 7 10 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 4 1 1 1 1 2 3 2 2 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 6 4 1 3 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 1 1 25 2 2 26 1 0 0 1 4 12 1 5 5 3 8 3 4 8 23 2 2 1 13 17 4 5 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 2 2 1 3 45 10 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 28 2 0 0 1 2 0 0 2 3 7 11 100 21 5 2 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 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 1 0 1 1 1 0; 1HNMR: 80 79 m 2H | 75 75 d 1H J 84 | 72 71 t 1H J 121 | 65 65 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc(Oc2cccc(Br)c2)s1 | ir: 6 2 1 3 1 2 1 2 1 2 1 1 3 2 2 1 1 1 1 1 2 1 1 1 2 1 2 3 7 3 3 4 6 2 4 5 4 3 3 2 2 1 2 3 4 10 33 89 18 1 4 6 4 3 2 8 11 4 29 91 100 87 11 5 5 10 14 26 19 44 85 14 26 9 8 4 12 18 12 18 12 12 9 11 5 12 6 3 3 5 9 9 9 3 1 3 5 2 1 1 2 2 1 1 3 2 1 3 4 2 2 7 12 5 2 10 9 8 4 9 12 14 11 18 29 18 8 28 12 19 20 19 35 49 32 16 15 8 8 37 22 3 4 4 2 1 1 3 14 4 3 14 6 12 10 3 2 1 3 12 3 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 3 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 2 0 1 3 3 5 2 2 2 2 4 6 2 1 10 8 21 78 34 28 15 8 16 4 5 7 3 8 9 9 21 36 24 61 41 35 40 23 48 55 91 96 71 18 31 11 3 2 2 1 1 1 2 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 ddd 1H J 12 21 79 | 74 73 t 1H J 79 | 72 72 t 1H J 22 | 71 71 dt 1H J 9 68 | 69 68 ddd 1H J 12 21 77 | 66 65 d 1H J 68 | 42 42 td 2H J 9 58 | 24 23 t 2H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cncc(-c2ccc3cc(OC)ccc3c2)c1 | ir: 8 3 3 3 1 2 2 1 0 2 3 13 2 1 0 1 0 1 1 1 2 3 2 2 1 1 1 8 13 1 1 2 3 79 71 1 2 1 1 0 0 1 1 0 0 1 0 1 1 1 1 1 2 8 22 6 1 1 0 1 1 1 3 1 3 1 13 25 15 8 4 1 2 2 3 2 2 1 1 1 10 4 2 1 1 5 1 2 3 1 1 3 1 1 0 1 1 1 3 2 2 1 2 8 6 3 1 1 1 1 1 1 1 1 6 9 7 8 7 8 4 1 3 3 7 21 10 4 5 2 2 1 1 1 0 0 1 0 0 1 1 1 1 2 10 100 2 0 0 2 1 3 8 2 3 4 5 4 5 16 13 2 11 4 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 1 1 0 1 3 3 3 16 42 29 6 6 2 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 t 1H J 17 | 89 88 t 1H J 17 | 85 85 t 1H J 16 | 78 77 m 5H | 73 73 t 1H J 22 | 71 71 m 1H | 39 39 s 2H | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NCCCOc1ccc2c(c1)C(C(=O)N1CCCCC1)C2 | ir: 0 15 11 9 5 8 11 11 8 12 11 10 10 14 12 15 6 26 29 13 15 19 17 10 6 9 9 4 3 9 11 4 5 15 31 38 35 23 24 6 5 10 11 3 13 11 8 4 17 57 35 8 26 21 10 18 23 13 26 8 22 38 13 20 23 14 23 27 14 15 10 9 18 13 11 14 16 14 5 4 7 15 5 5 16 30 21 15 15 12 7 18 14 70 18 7 10 11 6 23 27 8 10 13 21 11 9 15 21 34 47 20 27 16 12 13 29 18 7 22 13 11 7 19 23 9 4 12 15 24 21 9 11 10 19 18 28 16 19 66 34 13 14 7 10 9 94 46 15 2 9 15 23 8 5 9 7 2 5 9 9 14 5 8 6 2 5 8 5 1 5 9 5 1 5 8 5 2 5 8 4 2 6 8 4 2 6 7 4 2 6 7 4 2 7 7 3 3 7 7 3 3 7 7 3 5 17 17 6 4 7 6 3 4 8 6 3 4 8 6 2 4 8 5 2 5 8 5 2 5 8 5 2 5 8 4 2 6 8 4 2 6 7 4 3 6 7 4 3 6 7 4 3 7 7 4 3 6 7 3 4 8 7 4 5 8 6 4 4 8 7 4 8 12 27 14 15 20 10 8 11 29 14 18 42 41 30 100 37 13 8 6 6 8 5 4 6 7 5 3 6 8 4 4 6 7 4 3 6 7 4 3 6 6 4 4 7 6 3 4 6 6 3 4 7 6 3 4 7 5 3 4 7 5 3 5 7 5 2 5 7 5 2 5 7 5 2 5 7 5 3 5 7 4 3 5 7 4 3 6 7 4 3 6 6 4 3 6 6 4 4 6 6 3 4 6 6 3 4 6 6 3 4 7 5 3 4 7 5 3 4 7 5 3 5 7 5 3 5 7; 1HNMR: 71 70 dt 1H J 9 87 | 68 67 dd 1H J 21 87 | 66 66 dd 1H J 7 22 | 41 41 t 2H J 56 | 41 40 t 1H J 64 | 35 34 dt 2H J 51 121 | 34 33 ddd 1H J 9 64 136 | 33 32 t 2H J 63 | 32 30 m 3H | 21 20 m 2H | 17 16 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cccc(OCC2CC2)c1 | ir: 1 2 1 1 5 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 3 1 2 2 5 1 1 3 7 6 2 1 5 7 8 3 2 2 8 21 3 2 0 1 1 1 0 1 3 4 2 3 4 8 7 1 1 1 2 5 3 3 7 6 2 3 2 2 2 2 1 1 3 4 1 2 3 4 3 5 4 2 2 16 3 1 1 2 1 2 1 1 2 4 3 1 2 6 2 1 3 1 0 1 0 0 0 0 0 0 1 2 3 2 4 2 2 2 1 1 4 4 1 1 1 1 1 1 1 2 1 8 42 3 4 4 1 2 7 4 2 18 30 8 7 17 4 2 1 1 3 2 0 1 2 4 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 0 0 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 2 2 2 5 8 3 6 17 100 17 9 3 3 2 3 2 0 2 2 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 77 76 dt 1H J 22 78 | 74 74 t 1H J 77 | 73 73 t 1H J 22 | 70 69 dt 1H J 25 75 | 40 39 d 2H J 44 | 14 13 pt 1H J 45 62 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccc(C(CC2CCOC2)C(=O)O)cc1Cl | ir: 0 1 2 2 2 2 1 1 0 1 6 4 3 1 2 1 1 2 4 4 12 25 17 6 2 3 2 1 1 1 1 0 1 1 1 1 0 4 2 1 1 1 0 0 1 1 0 0 0 1 3 1 4 5 1 2 2 1 1 0 1 1 1 1 1 9 3 1 3 3 1 1 1 1 1 1 4 2 6 14 5 2 2 3 6 6 3 40 2 2 1 2 9 3 1 1 1 3 2 2 1 1 1 1 1 1 2 4 1 2 2 1 1 2 1 1 1 1 1 2 3 2 1 1 1 1 1 2 3 1 1 1 1 0 0 0 1 1 3 1 1 1 1 18 2 0 0 1 1 1 2 1 1 1 1 1 1 0 0 1 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 0 1 1 1 1 1 1 1 1 2 3 4 7 4 6 7 3 1 1 1 1 1 1 3 100 33 3 0 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 d 1H J 94 | 77 76 dd 1H J 7 22 | 74 74 m 1H | 38 37 m 2H | 37 36 m 2H | 35 34 m 1H | 33 32 s 2H | 22 21 dtdd 1H J 38 58 75 95 | 21 20 m 2H | 19 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2nnc3ccc(F)cn23)C1 | ir: 7 3 7 14 10 24 15 11 6 26 100 10 12 8 23 12 6 4 3 2 2 1 4 4 2 5 5 1 6 7 4 8 2 0 1 2 12 4 4 2 3 2 2 8 2 1 1 1 1 1 2 1 1 1 2 2 2 3 21 57 11 20 9 18 11 5 17 5 4 2 2 2 8 4 3 1 2 1 1 1 1 1 1 1 1 1 1 1 3 3 37 2 3 2 2 4 2 4 2 2 2 3 4 8 13 3 2 3 2 2 4 11 39 22 14 9 7 8 48 38 31 22 22 11 5 19 12 10 26 26 61 16 35 6 9 7 16 4 8 5 3 2 3 4 3 3 2 0 29 4 45 30 4 7 2 2 1 1 1 1 1 1 2 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 6 4 4 2 4 4 2 3 5 7 10 8 21 54 18 4 8 10 22 13 13 4 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 dd 1H J 15 76 | 77 77 dd 1H J 43 91 | 75 74 ddd 1H J 13 91 231 | 54 53 t 1H J 47 | 45 44 dd 1H J 47 120 | 42 42 dd 1H J 47 120 | 39 38 ddd 1H J 42 58 117 | 38 37 ddd 1H J 40 61 117 | 37 36 m 2H | 15 14 s 18H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2c(N)cccc2o1 | ir: 3 2 2 4 8 8 4 10 7 6 14 5 2 4 3 3 7 7 4 5 5 5 3 4 2 2 1 2 1 1 2 1 1 2 1 3 3 1 2 3 2 1 2 2 1 1 4 10 6 22 3 1 2 2 2 0 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 2 4 13 10 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 5 3 2 2 1 1 1 2 1 1 2 1 2 2 3 2 2 1 2 3 2 2 2 5 3 6 4 8 2 3 2 2 5 8 1 2 2 4 14 11 5 21 11 10 30 4 1 2 8 39 24 14 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 2 1 2 3 2 2 2 3 5 4 7 17 10 3 2 2 1 1 1 2 1 1 1 2 1 0 2 4 7 100 64 29 3 3 1 0 2 2 2 2 3 17 39 6 2 1 1 1 2 2 1 2 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; 1HNMR: 74 73 dd 1H J 13 80 | 73 72 m 1H | 70 69 dd 1H J 11 84 | 57 57 s 2H | 31 30 q 2H J 73 | 14 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)/C=C/C1CCC1 | ir: 6 4 7 12 4 5 6 4 6 20 14 17 5 7 2 2 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 4 1 1 8 1 1 2 11 3 2 0 0 0 0 0 0 1 1 1 1 2 2 2 1 2 2 1 1 1 2 3 5 9 1 1 2 1 2 1 1 0 0 1 0 1 1 1 1 7 13 19 6 27 8 4 2 1 1 1 1 1 0 1 2 3 2 5 3 3 5 7 1 14 10 4 3 4 5 11 11 4 2 2 1 2 2 3 5 7 5 5 8 25 9 4 6 7 9 18 15 24 17 15 11 15 6 3 2 1 0 1 1 1 4 40 30 100 10 0 0 1 0 0 0 0 0 0 0 1 1 4 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 1 1 2 4 16 8 6 12 8 14 21 42 39 37 11 6 3 2 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 68 67 ddq 1H J 9 66 159 | 58 57 dd 1H J 14 158 | 27 26 dpd 1H J 14 53 66 | 19 18 m 2H | 18 16 m 2H | 16 15 m 2H | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(F)(F)[C@@H]1CC[C@@H](Oc2ccc3cc([C@]4(C)COC(=O)N4)ccc3c2)CC1 | ir: 4 3 2 3 5 3 3 7 13 8 8 14 17 3 12 17 13 22 17 21 19 14 1 4 6 1 1 4 7 3 2 5 4 0 1 3 3 1 2 5 2 0 1 3 2 0 4 5 3 4 2 7 6 43 28 28 6 6 3 7 3 1 5 8 3 3 9 18 14 21 7 4 4 6 8 4 2 2 6 3 2 1 4 4 4 0 4 4 2 3 6 4 3 2 4 3 5 5 7 7 8 7 7 17 20 24 11 9 3 9 14 17 16 6 8 13 6 30 12 14 9 5 5 10 14 4 12 5 7 9 10 4 10 13 6 2 2 3 2 1 0 3 3 1 5 9 5 2 1 4 5 7 4 64 100 87 47 18 54 9 5 4 3 2 2 2 2 1 2 2 2 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 3 1 0 2 3 1 0 2 2 1 0 1 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 3 2 2 2 4 2 1 6 5 6 3 3 3 4 3 6 19 13 20 34 14 37 6 6 4 3 3 3 4 2 2 2 3 1 2 2 3 2 4 3 4 11 44 81 99 46 11 8 10 12 9 3 3 1 1 2 3 1 1 3 2 0 2 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 80 80 s 1H | 78 77 m 2H | 76 75 dd 1H J 21 82 | 75 74 dd 1H J 22 82 | 71 71 m 1H | 70 69 dd 1H J 24 85 | 47 46 d 1H J 117 | 45 44 m 2H | 22 21 ddddt 1H J 14 30 49 62 123 | 20 20 d 1H J 15 | 20 18 m 7H | 17 15 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCc1sc(Nc2cccc(C)c2)nc1-c1ccncc1 | ir: 7 8 4 8 1 3 5 10 6 3 1 4 1 2 8 4 8 4 8 7 10 5 2 1 1 2 2 1 2 3 2 1 2 1 1 0 0 1 1 2 1 2 2 2 2 3 5 5 3 1 1 2 2 1 1 2 1 7 9 2 4 9 7 4 2 2 3 2 3 2 1 7 4 4 2 1 1 0 1 1 1 4 8 12 16 3 2 4 2 2 27 9 3 1 0 1 1 1 1 2 3 1 2 2 4 4 5 19 3 4 4 2 4 2 4 5 8 3 5 6 5 13 14 3 2 8 8 2 1 1 1 2 5 3 1 1 1 1 1 3 9 6 4 15 67 12 7 4 4 0 0 2 6 9 5 10 6 1 1 0 0 4 22 13 1 0 7 8 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 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 1 1 3 3 1 2 1 2 1 5 2 3 6 4 7 14 21 16 23 5 4 1 2 3 3 1 1 1 0 1 1 1 0 1 0 1 1 3 6 74 100 20 7 9 5 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; 1HNMR: 89 89 s 1H | 87 86 m 2H | 76 75 m 3H | 75 74 t 1H J 21 | 72 72 m 1H | 69 68 m 1H | 37 36 s 3H | 31 31 td 2H J 8 84 | 29 29 td 2H J 8 84 | 24 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oc(-c2ccc(Cl)cc2)cc1C=O | ir: 1 3 2 3 8 8 1 5 5 3 2 3 3 3 2 14 8 3 4 2 2 8 1 1 2 2 1 1 2 1 3 5 1 1 3 1 1 1 2 1 1 1 1 2 5 6 2 2 1 4 7 81 39 9 39 7 2 4 8 7 6 4 9 3 8 6 2 2 16 14 2 2 1 1 1 2 2 2 2 17 10 3 2 2 3 5 3 2 14 28 3 2 3 19 5 5 5 2 11 2 1 2 7 100 8 2 0 2 3 2 0 3 37 7 3 2 5 7 3 3 2 2 4 5 31 4 8 3 4 2 2 5 3 2 2 1 1 2 3 22 18 9 2 2 3 2 2 7 11 5 5 3 12 37 6 4 3 1 1 2 2 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 1 1 1 1 1 2 2 2 6 2 2 2 1 2 1 3 2 4 3 3 4 8 24 7 84 44 16 8 7 9 2 3 6 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 100 100 s 1H | 78 77 m 2H | 75 74 m 2H | 72 72 s 1H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(C)cc1-c1ccc(CN2Cc3ccnc(O[C@@H]4CCCC[C@H]4O)c3C2=O)s1 | ir: 2 1 1 2 1 1 1 1 2 2 1 3 2 1 3 2 3 1 3 2 5 5 3 3 3 6 3 3 3 4 3 3 2 1 1 1 1 1 1 1 2 23 4 3 2 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 3 1 1 1 5 2 2 2 1 1 1 1 2 2 1 1 2 4 3 1 3 3 2 4 9 3 10 17 7 3 2 1 3 2 2 2 10 7 3 3 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 2 2 1 6 4 1 3 2 1 1 1 1 1 1 3 1 1 1 4 1 0 1 1 1 1 3 1 0 0 2 3 100 10 5 5 3 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 5 5 1 2 3 3 6 42 15 4 2 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 d 1H J 46 | 75 75 s 1H | 72 72 dt 1H J 9 48 | 70 70 dt 1H J 8 70 | 69 69 d 1H J 70 | 48 48 d 2H J 9 | 48 48 d 2H J 7 | 46 46 ddd 1H J 37 61 71 | 41 40 m 1H | 39 38 s 3H | 30 29 d 1H J 62 | 24 24 s 3H | 21 20 m 1H | 19 15 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cccc(-c2nc3c(o2)CCN(C(=O)OCc2ccccc2)C3)c1 | ir: 4 4 7 5 3 24 46 14 12 5 5 6 3 5 23 14 3 2 3 2 1 3 3 2 3 1 2 5 6 12 9 7 6 6 17 21 8 9 10 24 20 2 2 3 3 5 4 7 32 13 10 2 2 2 1 6 2 2 2 1 1 1 1 2 3 12 11 2 14 2 2 1 1 1 2 2 2 7 7 1 3 3 2 0 1 1 1 2 2 12 1 1 3 6 3 1 2 4 13 4 3 2 1 3 4 1 1 1 2 7 3 3 4 7 20 12 5 5 17 9 18 7 7 4 6 4 12 18 10 39 17 2 3 5 7 11 5 8 19 32 26 18 11 21 8 9 5 2 2 4 5 100 5 2 2 3 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 0 1 1 8 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 1 3 3 4 4 2 2 2 3 2 5 18 23 24 39 38 15 4 2 2 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0 0 1; 1HNMR: 82 82 t 1H J 22 | 80 80 ddd 1H J 12 22 92 | 78 77 ddd 1H J 13 22 64 | 76 76 dd 1H J 65 91 | 74 73 m 5H | 52 51 s 2H | 45 45 s 2H | 38 37 m 2H | 30 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cccnc3F)n2)cc1 | ir: 0 1 2 1 1 2 10 2 4 3 2 2 2 5 5 5 5 3 5 3 1 1 2 1 1 5 2 1 1 2 1 1 2 1 1 6 17 35 6 2 1 1 1 0 0 2 2 1 3 7 10 10 11 29 57 25 10 6 6 1 3 13 4 17 4 5 9 2 5 3 2 1 2 4 7 2 1 1 1 1 1 6 1 1 2 5 5 4 12 3 2 4 3 2 1 1 3 4 11 3 2 6 3 1 1 2 1 1 1 1 0 1 1 1 0 1 2 2 1 4 6 7 6 3 4 4 6 15 7 3 7 3 1 0 3 3 3 3 7 4 2 5 15 6 46 11 43 48 33 97 18 3 6 5 31 26 9 25 13 3 1 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 2 1 1 1 2 2 1 3 7 3 4 19 100 7 8 3 2 2 1 2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 ddd 1H J 20 38 51 | 83 83 ddd 1H J 20 38 104 | 74 74 dd 1H J 53 104 | 72 72 dp 5H J 9 82 | 69 68 m 4H | 49 48 d 4H J 9 | 38 38 s 5H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCS(=O)(=O)NCCCc1ccccc1 | ir: 10 11 16 30 6 7 2 3 5 2 1 3 3 1 0 2 4 3 2 5 2 2 0 2 2 1 1 2 3 6 2 6 7 3 3 5 12 8 33 26 21 10 5 12 21 18 16 17 15 12 6 10 13 14 16 24 15 21 23 27 10 10 7 5 5 4 9 8 23 14 33 28 39 11 8 3 1 2 4 3 2 2 2 3 11 12 55 48 23 16 15 6 3 1 3 5 5 5 6 6 10 10 16 41 66 100 95 31 10 7 8 4 4 6 9 8 3 8 4 5 4 11 15 6 1 3 4 4 7 6 3 3 1 5 6 14 8 3 4 2 3 2 12 8 9 4 5 2 1 2 3 1 2 4 1 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 3 1 2 2 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 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 6 8 6 3 2 2 2 1 5 8 16 42 15 8 27 4 4 3 2 2 1 2 1 1 2 3 1 1 2 2 1 2 4 30 43 33 58 11 1 1 1 2 1 1 2 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 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: 73 72 m 5H | 58 57 t 1H J 54 | 45 45 s 2H | 30 29 td 2H J 53 62 | 27 27 tt 2H J 9 77 | 19 18 tt 2H J 62 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(-c2ccccc2Br)n[nH]1 | ir: 1 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 27 7 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 1 3 100 25 2 0 1 2 3 1 1 3 25 3 1 2 1 0 1 2 3 0 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 1 2 2 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 4 1 14 1 2 1 0 2 2 1 1 1 1 1 1 1 1 5 3 1 1 3 11 3 1 2 75 2 3 1 2 1 2 1 12 4 2 2 7 2 1 1 1 1 2 4 2 17 12 11 12 1 3 1 1 1 1 1 1 1 8 0 1 0 14 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 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 2 1 2 4 15 17 4 2 1 3 1 1 1 1 0 1 1 1 1 1 2 1 0 2 1 1 1 2 3 1 26 17 8 3 2 3 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 dd 1H J 13 84 | 76 76 dd 1H J 13 78 | 75 74 ddd 1H J 13 71 84 | 74 74 s 1H | 74 73 td 1H J 13 76 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCN1C(=O)S/C(=C\c2ccc3c(ccn3Cc3ccc(F)cc3C(F)(F)F)c2)C1=O | ir: 4 3 2 1 2 0 4 2 1 1 1 3 0 1 1 1 2 2 1 3 0 0 0 0 0 0 0 0 0 4 4 4 1 2 1 1 1 2 4 8 3 2 2 0 0 1 0 0 1 4 5 1 3 1 5 8 4 1 0 0 0 0 0 0 0 1 7 7 5 1 0 1 1 2 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 2 2 1 2 2 7 3 3 7 1 2 5 5 2 1 2 1 6 6 17 2 1 0 1 0 1 1 1 2 0 3 3 2 7 4 3 1 2 1 0 0 0 1 0 1 1 0 3 6 1 1 2 8 10 3 2 1 1 1 2 2 11 100 21 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 3 3 3 5 10 11 7 4 5 6 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; 1HNMR: 78 78 s 1H | 78 77 d 1H J 80 | 76 75 m 1H | 74 74 dd 1H J 22 82 | 74 73 m 3H | 70 69 ddd 1H J 30 72 101 | 66 65 dd 1H J 22 50 | 56 56 d 2H J 9 | 42 41 t 2H J 64 | 37 37 t 2H J 65 | 33 33 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(N(C(=O)CNc2ccccc2Nc2ccccc2)C(C)C)c1 | ir: 5 3 5 4 14 17 14 3 4 5 5 3 5 3 1 1 2 2 2 3 4 2 6 3 3 7 4 12 13 22 30 27 14 8 4 5 8 4 2 4 7 8 55 28 16 17 19 84 19 7 2 3 3 4 1 2 4 5 3 2 2 1 2 3 7 3 3 13 13 6 10 6 3 4 2 12 10 4 7 3 4 4 4 4 2 1 2 4 2 3 2 2 1 4 4 2 2 1 1 2 1 4 3 5 6 3 3 15 25 2 4 2 2 3 2 2 3 9 26 9 0 14 10 15 17 9 10 3 2 2 1 4 2 4 3 6 5 7 3 7 25 19 9 26 46 19 25 28 16 6 3 8 5 10 7 13 18 4 3 0 4 21 7 82 4 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 2 2 1 1 1 2 2 2 2 2 2 1 3 6 12 8 24 69 43 10 7 5 3 1 2 1 1 1 1 2 1 1 2 4 2 4 4 8 7 17 21 65 100 100 21 22 3 7 3 3 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0; 1HNMR: 72 71 m 3H | 71 71 ddd 1H J 13 22 79 | 71 70 m 2H | 69 68 m 7H | 62 61 s 1H | 47 45 hept 1H J 72 | 41 40 d 2H J 53 | 38 38 s 2H | 13 13 d 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=CCC2(CC1)OCCO2 | ir: 9 15 23 52 10 31 11 7 9 8 6 9 10 5 2 42 0 7 23 8 65 33 31 7 5 6 6 5 5 6 6 5 5 6 6 5 5 8 6 5 6 6 6 5 5 6 9 8 6 6 6 6 6 6 10 16 14 12 8 6 9 10 25 17 7 7 21 12 8 8 9 6 10 9 10 10 6 7 6 5 10 18 7 6 6 9 7 9 12 8 8 8 30 6 5 7 6 9 6 5 6 6 6 7 7 10 84 13 14 8 11 59 37 20 14 19 14 43 35 22 5 8 19 10 10 20 18 43 17 9 8 7 7 7 37 16 9 6 5 7 9 6 5 23 100 14 12 7 6 6 6 6 6 6 5 5 6 6 8 14 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 6 6 5 5 6 5 5 5 6 6 6 8 6 6 6 6 13 17 28 13 12 14 8 10 9 10 22 46 21 43 9 10 8 6 7 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 69 68 tt 1H J 9 55 | 43 42 q 2H J 71 | 40 39 m 2H | 39 38 m 2H | 25 24 m 4H | 20 20 t 2H J 70 | 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. |
COc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 | ir: 6 3 2 4 7 4 3 5 5 5 5 14 9 14 14 15 28 5 5 4 6 2 1 4 6 7 2 5 4 2 2 6 8 4 3 5 4 1 2 5 3 1 5 6 6 1 4 5 3 1 3 6 6 13 40 21 7 4 4 6 4 1 9 16 6 1 3 5 2 21 5 4 2 1 3 5 3 7 8 5 2 2 20 43 26 3 8 7 2 10 41 4 2 2 5 4 2 4 10 18 2 3 5 3 0 2 5 3 0 2 5 3 0 2 5 2 1 3 5 4 7 6 10 28 15 7 5 4 1 3 5 2 1 3 4 1 1 3 4 1 1 4 4 2 2 12 20 8 18 11 6 1 6 5 4 1 2 4 3 4 4 9 3 0 2 4 2 0 2 4 2 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 4 1 1 3 3 1 1 3 3 1 1 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 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 4 8 5 9 39 100 16 12 7 10 3 2 3 5 3 2 3 4 2 1 3 4 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 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 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: 79 79 m 4H | 78 78 m 2H | 70 70 m 2H | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CSC2 | ir: 0 2 1 0 0 3 4 1 0 1 4 4 0 1 1 2 0 1 4 2 1 6 7 5 12 4 5 7 1 2 3 1 3 6 6 5 15 36 100 25 57 13 69 25 4 1 3 3 3 1 6 20 3 1 4 7 20 19 14 0 3 3 6 2 1 1 2 1 1 5 2 4 1 20 3 2 1 2 1 1 1 1 3 8 3 23 2 4 2 2 1 1 0 1 4 2 4 5 4 12 4 1 3 3 6 3 4 6 0 1 0 1 0 1 4 3 2 2 2 3 2 2 4 9 4 36 8 3 2 2 2 4 0 2 6 1 17 16 1 1 2 2 22 4 8 5 4 10 25 37 32 28 63 41 44 6 2 1 2 1 1 3 6 3 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 2 4 2 2 1 2 1 4 4 4 18 11 12 32 17 6 6 2 2 1 1 1 1 1 0 1 1 1 2 1 1 1 1 3 6 5 36 35 15 5 2 2 3 3 11 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 m 2H | 78 77 s 1H | 77 76 m 2H | 69 68 d 1H J 73 | 39 36 m 12H | 29 28 dp 1H J 46 73 | 13 13 d 3H J 85 | 10 9 m 2H | 7 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(CN2C[C@H]3CCCC[C@@]3(Cc3ccccc3)C2)cc1 | ir: 1 2 2 5 1 1 0 1 1 1 1 1 1 2 0 0 0 1 1 1 1 0 1 1 1 1 0 1 1 3 5 16 11 10 3 3 4 4 0 17 33 22 3 6 13 3 2 0 1 3 2 1 1 1 1 0 1 1 1 0 1 1 1 2 3 5 1 2 13 18 1 3 2 2 2 2 5 5 10 20 4 1 1 1 1 2 4 3 8 11 15 2 1 4 2 7 4 7 10 2 3 1 1 1 2 1 2 1 1 0 0 0 2 2 1 2 3 2 1 2 1 2 2 2 2 1 0 1 1 1 4 4 3 3 8 21 1 2 1 1 0 2 20 31 6 2 2 2 1 0 0 4 4 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 2 2 2 1 1 2 2 2 21 24 21 17 100 20 4 4 3 1 1 1 1 2 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 72 m 8H | 72 71 dq 2H J 10 68 | 36 35 m 2H | 29 29 dd 1H J 16 114 | 28 27 m 2H | 26 25 m 3H | 17 14 m 6H | 14 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1nc2ccc(OC)cc2[nH]c1=O | ir: 11 11 12 11 13 25 32 18 12 10 10 10 11 16 32 16 12 11 10 11 10 11 11 9 7 52 6 57 47 11 10 12 14 9 9 11 10 9 12 13 11 9 10 11 10 10 13 23 11 9 10 11 10 8 14 12 15 9 11 14 10 8 10 11 10 11 19 22 22 12 10 11 12 12 11 12 9 15 55 10 10 9 10 10 9 10 12 11 10 10 13 11 9 10 11 56 10 9 12 13 14 14 32 16 9 13 13 10 9 11 11 10 8 10 12 12 14 15 12 11 10 12 14 11 10 11 11 11 12 12 12 9 13 10 10 9 9 11 14 40 11 11 10 10 10 9 31 9 13 17 23 22 31 25 14 9 9 13 31 28 10 14 11 0 10 75 7 17 10 6 9 12 10 8 9 10 9 9 10 10 9 9 9 10 9 9 9 10 9 9 9 9 9 9 9 9 9 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 9 9 9 10 9 9 9 10 9 9 10 10 9 9 10 10 10 9 10 10 9 9 10 10 9 9 10 10 10 10 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 10 10 10 10 10 10 10 10 10 10 10 10 10 14 15 13 20 63 40 12 12 12 10 10 10 10 9 9 10 11 11 10 11 10 11 13 12 11 11 12 12 100 80 46 16 17 11 10 11 11 10 9 10 10 9 10 10 10 9 9 10 10 9 9 10 10 9 9 10 9 9 9 10 9 9 9 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 10 9 9 10 9 9 9 10 9 9 9 10 9 9; 1HNMR: 75 74 d 1H J 86 | 71 71 d 1H J 22 | 69 68 dd 1H J 22 84 | 44 43 q 2H J 71 | 38 38 s 3H | 11 10 t 4H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C=O)cc(I)c1OCCO | ir: 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 1 1 1 1 1 1 1 2 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 11 4 2 2 3 2 6 4 2 1 1 2 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 5 1 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 3 1 2 2 2 5 100 9 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 98 s 1H | 80 79 d 1H J 23 | 74 74 d 1H J 23 | 41 41 t 2H J 46 | 39 39 s 3H | 38 38 dt 2H J 46 62 | 37 36 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(OCc1ccccc1)C1(C)CCCc2nc(OCc3ccccc3)ccc21 | ir: 0 2 4 1 0 5 7 3 2 1 2 1 1 2 1 0 1 2 2 2 6 1 1 1 1 2 5 1 2 8 5 3 2 3 2 1 2 10 4 17 47 13 2 1 1 1 2 4 1 1 2 4 1 2 2 3 18 16 9 1 1 2 1 1 3 4 55 5 5 4 2 1 1 1 0 0 1 2 11 2 1 1 1 1 2 5 3 2 2 4 3 1 1 1 1 1 1 7 5 1 1 1 0 1 2 2 1 1 1 1 0 1 1 6 0 1 1 3 7 3 4 2 2 1 5 3 1 1 1 1 1 5 1 4 6 42 9 6 6 87 10 1 9 37 5 3 12 12 1 1 3 20 15 2 1 1 0 0 1 37 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 1 0 1 3 1 2 1 1 0 1 3 3 11 22 12 10 100 33 8 5 1 2 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 ddt 2H J 9 16 66 | 74 73 m 10H | 67 66 d 1H J 82 | 54 53 t 2H J 9 | 48 47 m 2H | 30 28 m 2H | 27 27 s 2H | 23 22 m 1H | 20 19 m 2H | 19 18 m 1H | 16 15 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(=O)N[C@@H]1CCc2[nH]c3ccc(C#N)cc3c2C1 | ir: 4 3 6 3 4 13 13 12 2 3 4 2 1 10 2 2 2 3 7 6 5 10 9 7 11 15 29 23 9 15 10 3 5 15 7 9 59 80 60 22 16 10 8 10 4 7 8 5 3 6 3 3 6 10 13 13 7 8 3 1 4 5 6 3 4 4 6 9 28 18 4 1 4 5 5 2 4 9 10 4 5 5 1 0 3 3 1 1 3 4 1 3 6 6 0 3 4 4 1 6 26 28 22 5 8 6 4 16 10 10 2 5 4 8 4 11 15 5 9 4 10 8 27 16 8 9 5 4 5 1 0 4 5 1 4 11 5 2 0 5 7 2 5 20 72 100 96 27 8 11 7 5 3 10 19 23 5 3 2 1 2 2 3 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 4 6 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 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 0 2 3 2 1 2 3 1 2 3 3 2 1 2 2 1 1 2 3 1 1 2 2 2 1 3 3 1 2 2 2 1 2 4 3 1 3 4 2 2 4 5 4 6 5 5 8 7 27 11 29 41 32 7 5 2 2 4 1 0 2 3 2 1 3 3 3 3 8 8 10 15 16 14 40 65 69 45 29 10 6 8 4 2 3 3 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 3 2 1 2 2 2 1 1 3 2 1 2 3; 1HNMR: 89 89 s 1H | 78 78 d 1H J 23 | 75 74 dd 1H J 21 58 | 74 73 d 1H J 59 | 66 65 d 1H J 92 | 41 40 m 1H | 31 30 dd 1H J 38 158 | 30 29 ddd 1H J 49 75 154 | 29 28 m 2H | 26 24 hept 1H J 65 | 22 21 dddd 1H J 33 50 77 129 | 19 18 dddd 1H J 50 60 77 128 | 11 10 dd 6H J 65 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(C(F)(F)F)nc3)CC4)CC2)cc1 | ir: 25 18 21 16 24 20 18 16 16 10 13 12 7 12 26 13 8 21 43 23 9 11 15 13 8 12 12 16 15 14 16 13 8 14 12 9 12 100 72 23 13 35 32 11 12 20 28 13 10 16 12 9 12 16 34 24 18 33 12 5 10 14 9 6 11 16 11 51 12 23 44 16 20 14 10 11 11 14 11 10 14 17 31 8 36 28 25 29 27 30 12 9 15 13 9 10 18 16 56 29 21 18 38 21 15 12 6 10 14 11 7 10 16 12 0 75 4 11 14 18 12 15 14 32 18 38 10 13 15 11 12 12 13 9 8 11 17 37 17 14 12 14 13 71 28 84 15 18 35 31 13 37 14 8 10 12 10 7 11 16 58 11 11 12 10 7 9 12 9 6 9 12 9 6 9 12 9 7 10 12 9 7 10 11 8 7 10 11 8 7 10 11 8 7 11 11 8 8 11 11 8 8 11 11 7 8 11 10 7 8 11 10 7 8 11 10 7 9 12 10 7 9 12 9 6 9 12 9 6 9 12 9 7 10 12 9 7 10 12 9 7 10 11 8 7 10 11 8 7 10 11 8 8 11 11 8 8 11 11 8 8 11 10 7 8 11 10 7 9 11 10 7 9 12 13 8 9 13 10 8 12 24 14 14 16 28 30 35 33 32 17 37 20 15 10 8 10 13 9 7 10 12 9 8 11 13 9 8 12 14 12 37 17 14 9 8 11 10 7 8 11 10 8 8 11 10 8 9 11 10 7 9 11 9 7 9 11 9 7 9 12 9 7 9 11 9 7 9 11 9 7 10 11 9 7 10 11 9 7 10 11 8 8 10 11 8 8 10 10 8 8 10 10 8 8 10 10 8 8 11 10 8 8 11 10 7 9 11 10 7 9 11 9 7 9 11 9 7 9 11; 1HNMR: 84 84 m 1H | 79 79 m 2H | 76 75 m 2H | 74 74 m 3H | 39 39 dt 1H J 8 141 | 39 39 s 2H | 38 37 dt 1H J 8 141 | 35 34 t 1H J 46 | 30 29 m 1H | 28 27 m 1H | 20 19 m 3H | 17 17 m 3H | 16 16 m 2H | 7 7 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1 | ir: 1 2 2 2 1 2 2 2 7 10 3 2 9 4 2 2 3 2 3 2 2 1 1 2 4 4 2 2 2 2 4 8 3 2 2 3 2 1 14 9 6 6 8 9 4 5 3 1 2 3 2 3 22 14 100 14 12 2 2 2 2 2 4 6 3 6 45 4 9 8 5 10 7 4 6 2 2 2 2 2 2 3 19 9 8 10 2 4 5 3 2 1 2 4 5 3 5 3 5 3 3 5 2 2 3 3 0 5 14 27 21 8 4 3 2 9 8 11 3 6 3 2 2 3 4 6 7 8 7 10 9 3 2 2 2 49 3 2 2 2 1 2 4 21 4 2 3 8 35 9 2 5 2 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 5 2 2 2 2 3 4 7 4 12 5 22 87 14 4 3 2 2 3 3 2 1 1 1 1 2 2 2 3 3 3 75 5 4 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 5H | 72 72 m 2H | 72 71 m 2H | 56 56 t 1H J 8 | 38 37 dt 1H J 59 104 | 37 36 dt 1H J 59 106 | 29 29 p 1H J 33 | 28 27 m 6H | 26 26 m 4H | 23 23 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CC2CCCCC2)n1C | ir: 5 11 3 3 7 7 3 10 9 5 2 6 5 2 3 4 3 3 12 2 1 1 2 2 3 4 2 5 2 3 2 1 1 2 6 7 3 8 13 10 6 4 7 6 2 2 6 4 3 4 3 1 9 16 11 21 10 7 4 2 3 2 4 1 5 1 6 4 6 10 3 2 1 1 3 1 2 2 0 1 2 2 1 2 2 1 4 2 4 7 2 2 4 12 20 11 3 3 3 5 6 2 4 4 10 9 26 6 5 14 20 9 8 20 30 18 14 16 20 16 18 22 42 18 45 11 6 5 2 4 1 5 2 8 3 2 2 1 4 2 2 1 1 1 2 10 23 29 4 3 3 46 12 3 1 0 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 1 0 0 0 1 1 1 0 0 0 1 1 1 1 1 1 1 2 1 1 1 2 3 5 4 5 9 9 11 9 8 9 11 9 8 13 75 82 44 37 100 37 20 5 3 2 2 1 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 74 73 m 4H | 50 50 d 0H J 15 | 50 50 s 2H | 42 41 d 2H J 64 | 38 37 s 2H | 28 27 q 2H J 68 | 20 19 hept 1H J 63 | 17 13 m 11H | 13 13 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC(O)Cc1ccc(N)cc1)C(=O)OC(C)(C)C | ir: 15 14 9 15 10 11 9 7 4 5 12 12 9 13 16 4 5 6 3 2 4 4 8 5 2 3 3 6 5 6 6 2 3 3 5 3 3 4 4 3 3 1 3 2 3 2 3 2 3 2 3 2 2 4 3 13 10 8 5 3 4 3 3 3 3 4 1 2 2 4 4 10 3 2 3 2 2 5 4 5 4 2 2 2 2 2 3 7 8 16 3 16 55 12 8 2 4 5 6 5 2 1 1 3 4 3 10 2 1 2 2 3 6 5 3 2 2 2 3 4 5 4 7 7 11 5 3 4 4 3 11 4 6 7 11 2 2 2 2 2 1 1 1 1 1 1 1 2 2 3 5 41 6 10 24 27 31 3 3 2 2 1 14 27 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 3 3 3 1 2 2 3 2 2 3 3 3 4 7 12 2 7 10 8 4 5 8 4 70 100 13 6 5 2 0 2 2 2 1 3 13 40 5 2 2 1 1 2 2 3 4 4 20 75 6 5 2 3 3 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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; 1HNMR: 71 70 dt 2H J 9 78 | 66 66 m 2H | 43 42 dddd 1H J 55 62 77 133 | 37 37 s 2H | 36 35 m 2H | 34 32 m 3H | 30 29 ddt 1H J 8 75 138 | 28 27 ddt 1H J 9 75 137 | 15 14 s 8H | 13 12 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCN(c2cccc3c2OCCO3)CC1 | ir: 1 1 3 6 4 11 27 8 8 9 5 2 4 7 4 5 4 7 3 4 5 3 2 6 2 1 2 2 6 4 6 4 2 1 1 2 2 8 8 5 2 1 3 14 3 3 5 63 44 2 2 3 2 2 7 10 3 2 1 2 9 1 3 9 3 2 14 20 7 5 3 2 2 2 3 2 11 4 2 4 7 29 4 2 2 2 4 7 8 14 5 19 9 9 14 24 18 12 15 11 12 3 3 3 2 2 6 3 4 5 10 5 2 8 8 7 2 3 3 8 13 7 4 26 19 10 10 8 1 3 4 2 1 2 3 1 2 6 5 2 5 11 10 9 67 53 28 4 3 7 4 1 2 3 2 0 2 34 6 14 4 2 2 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 2 8 9 8 9 5 7 5 4 4 6 3 40 8 12 100 39 6 4 6 2 1 2 3 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 69 m 1H | 67 66 ddd 2H J 13 79 124 | 43 43 m 4H | 37 36 m 4H | 28 28 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)s1 | ir: 0 21 6 8 12 8 6 8 8 9 3 8 45 12 11 8 8 6 10 6 5 6 5 8 7 6 9 6 5 6 30 17 8 7 6 6 4 7 6 43 18 5 4 5 9 6 5 6 12 4 4 5 14 6 11 8 5 5 4 4 4 4 4 6 27 5 5 7 17 28 7 3 5 8 4 6 5 6 16 5 4 5 4 4 7 5 45 10 20 26 9 8 7 79 14 7 4 9 12 6 5 5 6 8 5 28 11 5 5 4 6 5 5 4 5 6 6 16 16 25 45 24 5 19 33 10 9 12 13 7 11 10 17 21 6 54 6 5 5 4 5 6 15 100 6 7 10 7 9 43 18 12 7 6 5 5 4 3 4 5 4 4 5 4 4 3 4 4 4 4 4 4 4 3 6 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 5 5 5 7 8 12 5 6 6 7 6 11 56 57 32 28 71 47 17 12 8 16 6 7 4 5 5 4 4 5 5 4 4 4 4 4 5 6 8 33 34 11 10 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 74 74 s 1H | 73 72 m 8H | 38 37 dd 4H J 9 73 | 37 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 | ir: 1 1 1 1 1 1 0 1 1 2 4 1 1 1 1 1 1 0 1 1 6 52 8 4 0 1 2 2 5 16 30 4 3 3 7 9 3 2 0 4 3 11 48 4 5 1 1 1 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 10 6 4 11 44 4 18 3 1 1 2 2 24 1 2 7 7 1 0 1 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 11 2 3 4 6 5 1 3 28 23 4 4 4 2 10 17 5 27 3 3 0 1 4 0 2 9 3 3 3 81 100 46 32 5 12 10 2 1 1 1 4 0 1 1 0 0 3 1 0 1 1 2 6 6 2 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 1 0 0 0 1 1 0 1 1 1 1 1 4 2 0 13 20 18 57 71 20 6 3 2 2 1 1 2 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; 1HNMR: 83 82 m 4H | 81 81 s 2H | 75 74 m 4H | 74 74 m 2H | 44 44 q 2H J 64 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CCc2c(sc3nc(C)nc(O)c23)C1 | ir: 0 1 2 2 5 7 15 2 6 3 3 2 2 1 0 1 4 3 5 7 8 15 5 2 4 1 1 3 2 1 1 2 1 0 1 1 2 3 12 42 19 12 2 3 1 1 1 1 1 0 1 1 1 1 2 3 2 2 2 1 1 0 2 1 1 0 2 2 1 1 4 3 2 4 6 13 4 4 3 2 1 2 1 1 1 0 1 1 1 9 2 2 2 1 1 1 0 0 1 1 1 0 1 2 1 3 2 1 0 1 3 1 8 6 0 1 2 3 4 8 7 2 1 1 1 1 1 1 1 1 1 1 1 7 2 1 3 2 2 2 2 3 5 10 0 1 1 1 0 3 19 100 3 12 0 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 8 2 2 2 1 1 1 1 1 1 0 0 2 40 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 46 46 s 2H | 41 40 q 2H J 66 | 38 38 t 2H J 45 | 32 31 m 2H | 25 24 s 3H | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C1(O)C(=O)c3ccccc3C1(O)O2 | ir: 18 7 26 14 17 6 7 8 9 6 6 6 7 6 8 6 8 5 6 7 5 5 5 6 19 8 7 7 6 5 6 8 6 6 7 6 6 10 6 13 7 16 7 8 6 5 6 7 6 6 9 6 9 5 5 6 5 5 7 6 6 6 6 5 5 6 7 7 9 6 7 6 5 8 7 7 6 6 7 7 7 8 12 10 7 7 20 11 7 9 9 20 62 6 6 7 17 9 7 8 6 5 6 6 7 6 6 6 6 9 6 5 5 6 6 6 7 9 6 8 9 9 8 6 5 5 6 6 6 6 6 6 6 6 8 17 7 31 14 6 6 9 6 5 5 5 7 9 8 6 10 5 5 5 6 5 5 5 6 6 5 5 5 5 5 6 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 6 6 5 5 6 6 6 5 5 6 6 6 6 8 7 4 14 30 15 7 7 8 5 0 100 1 45 13 5 4 6 6 5 4 5 6 5 5 5 5 5 5 6 5 5 5 6 6 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 79 79 dd 1H J 16 61 | 78 77 dd 1H J 14 69 | 76 75 ddd 1H J 13 60 68 | 75 75 td 1H J 16 69 | 74 74 m 2H | 64 64 s 1H | 51 51 s 1H | 14 14 s 8H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1cc(-c2ccnc(S(C)(=O)=O)n2)c(-c2ccc(Cl)s2)n1 | ir: 3 4 4 3 1 2 3 3 2 2 3 2 0 15 4 26 48 14 2 3 5 5 2 1 2 2 2 1 2 3 2 1 2 1 3 4 42 7 4 2 11 2 2 2 2 2 4 28 34 4 2 7 6 3 2 3 8 7 5 3 2 4 3 8 7 7 4 8 63 28 12 27 2 2 4 3 2 5 4 3 3 8 4 3 13 49 20 29 100 25 94 53 35 24 13 8 4 3 16 22 9 6 3 2 2 5 7 14 4 2 3 2 3 3 3 2 17 9 13 6 5 5 8 12 17 36 10 11 8 12 14 2 2 2 1 2 3 2 2 2 2 2 2 6 8 7 12 3 2 2 1 1 1 1 1 2 1 1 1 5 2 1 4 2 1 1 1 1 1 1 1 5 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 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 2 2 1 2 2 2 2 2 2 2 1 2 2 3 4 3 2 2 2 2 2 1 2 3 4 3 6 23 49 59 14 9 15 11 4 3 4 4 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 d 1H J 46 | 78 77 d 1H J 7 | 77 76 d 1H J 46 | 73 73 d 1H J 71 | 71 71 d 1H J 73 | 44 44 dtd 1H J 39 45 88 | 32 32 s 2H | 14 13 d 6H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(C=O)ccc1OCOC | ir: 6 6 3 6 10 8 4 10 7 11 3 3 4 6 14 16 13 8 5 7 15 29 4 9 21 10 4 4 3 2 2 3 3 3 3 4 4 5 29 35 13 3 3 6 8 8 7 6 13 23 26 9 48 79 17 8 4 4 6 15 11 52 10 6 10 10 15 43 18 17 14 17 36 46 32 23 5 13 30 11 4 2 5 5 3 15 37 13 4 4 6 9 5 6 4 3 2 3 5 4 12 11 12 10 30 23 4 3 2 3 5 3 2 4 6 3 2 7 17 8 9 3 4 4 12 12 23 14 6 12 5 2 0 4 4 1 0 4 6 9 14 100 94 39 13 4 9 13 4 1 6 43 47 6 4 10 24 18 3 2 2 3 3 2 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 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 1 2 2 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 2 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 7 5 3 3 3 4 4 3 3 3 4 5 6 22 24 18 48 66 23 13 7 7 3 3 5 3 2 1 3 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 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; 1HNMR: 99 99 s 1H | 74 74 m 1H | 74 74 s 1H | 70 70 m 1H | 51 51 s 2H | 41 40 q 2H J 63 | 35 35 s 3H | 15 14 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(OC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 | ir: 1 1 1 2 3 3 7 2 1 1 0 1 1 0 1 2 3 7 7 1 1 1 1 0 1 1 1 1 1 2 6 3 1 2 1 1 1 1 1 2 2 13 5 5 2 0 1 1 1 0 0 1 2 3 6 20 4 2 1 1 2 1 4 3 1 4 1 4 4 4 3 3 4 8 5 6 2 1 1 1 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 3 13 2 2 2 1 0 1 3 3 1 5 6 18 6 3 3 1 1 1 3 3 2 3 6 1 1 1 1 2 3 19 12 8 3 2 0 2 3 10 9 10 3 4 5 3 1 0 0 2 1 3 3 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 0 8 3 5 1 11 9 17 100 16 6 3 6 7 4 2 2 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 76 75 m 2H | 75 74 m 3H | 73 73 m 2H | 48 47 d 1H J 31 | 46 46 d 1H J 31 | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1 | ir: 1 2 3 1 1 2 2 2 2 1 1 1 3 3 2 4 6 7 6 14 24 23 4 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 1 2 3 9 3 2 1 1 1 2 1 2 2 1 3 4 2 7 30 50 19 6 2 0 3 4 4 3 2 3 2 2 3 10 8 3 3 6 3 2 2 3 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 2 7 3 1 2 1 1 1 1 2 1 5 2 1 1 1 1 1 1 1 3 1 1 2 3 5 0 2 2 1 1 3 3 0 1 7 10 28 100 7 6 19 4 0 1 2 2 1 2 9 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 2 13 16 2 1 1 1 1 1 1 9 9 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 t 1H J 81 | 72 71 ddd 2H J 12 82 178 | 39 39 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCCc1ccc(O)c(C(C)=O)c1 | ir: 4 4 2 1 1 2 1 1 2 2 3 7 12 5 12 4 4 5 9 9 7 6 4 4 1 1 1 1 0 1 1 1 0 0 1 1 1 9 9 4 3 1 1 1 1 1 1 1 0 1 1 1 2 5 31 5 2 0 1 1 1 0 3 0 1 3 12 11 18 8 6 3 3 2 3 2 2 5 17 12 41 9 1 1 1 4 2 5 26 11 6 1 2 1 0 1 1 1 1 1 5 7 16 1 2 0 0 2 2 1 0 1 1 2 1 1 2 5 3 3 8 4 4 5 7 12 11 8 22 3 1 1 3 2 2 14 2 1 1 1 0 2 6 4 100 8 2 16 5 2 2 50 5 4 2 2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 3 1 3 1 1 1 2 1 1 3 5 4 5 22 22 8 24 7 6 3 3 1 0 2 36 10 3 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dt 1H J 9 21 | 70 69 ddt 1H J 9 20 89 | 69 68 d 1H J 88 | 43 42 t 2H J 60 | 31 30 tt 2H J 9 60 | 26 26 s 3H | 21 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncccc1OCCO | ir: 3 1 1 1 1 1 2 1 2 1 1 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 2 2 9 7 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 2 4 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 4 1 4 4 9 18 4 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 2 1 0 1 0 0 1 1 2 1 1 0 0 0 1 2 11 3 2 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 1 2 0 0 0 0 0 0 0 0 1 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 4 4 4 3 0 1 1 1 4 6 100 9 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 dd 1H J 20 38 | 70 70 dd 1H J 38 75 | 69 69 dd 1H J 22 75 | 42 41 t 2H J 47 | 38 37 dt 2H J 46 62 | 37 36 t 1H J 62 | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1C(c2ccccc2)=C1c1cccc(Cl)c1 | ir: 2 2 5 3 2 3 6 3 3 6 5 8 4 13 1 1 3 11 13 13 82 80 44 24 11 4 5 3 5 13 13 13 10 5 3 3 7 10 25 13 14 20 13 8 4 6 9 20 19 4 3 3 2 2 3 2 7 2 2 2 2 2 2 2 2 5 8 12 17 4 4 3 2 2 8 10 7 42 45 28 7 7 3 5 4 13 7 2 2 2 3 3 10 7 4 3 1 3 4 2 1 1 1 1 1 1 2 7 13 6 4 2 2 1 1 1 2 2 3 2 4 2 2 2 3 8 4 1 1 2 1 1 2 2 4 16 4 17 38 35 48 35 20 21 3 5 19 20 4 3 2 18 3 2 22 3 3 8 1 1 1 1 1 0 2 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 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 1 1 1 1 1 1 1 1 1 2 1 1 3 3 5 9 35 100 31 54 6 3 3 2 4 3 50 6 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 75 t 1H J 21 | 75 75 dd 1H J 15 31 | 75 75 m 2H | 75 74 m 1H | 74 74 m 2H | 73 73 m 2H | 48 48 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(Br)cc(C)cc1Br | ir: 1 7 8 4 1 5 9 7 5 5 7 4 2 5 6 3 3 10 9 4 5 6 7 3 2 6 6 3 2 6 6 4 8 7 6 3 6 17 22 6 5 7 6 2 4 7 4 1 4 7 4 1 4 7 5 1 6 6 7 5 11 14 50 44 22 14 44 39 15 13 8 4 23 36 20 17 9 8 3 1 7 8 2 1 8 9 0 34 100 9 6 4 5 5 3 4 6 5 3 5 11 36 20 25 7 6 3 5 6 5 3 5 6 4 2 4 6 6 6 6 9 5 8 20 18 20 18 11 11 7 3 6 8 4 26 53 8 4 3 6 6 3 3 4 71 2 2 6 5 2 3 6 6 9 3 7 6 2 5 10 9 2 3 7 4 1 4 7 4 1 4 7 4 2 4 7 4 2 5 7 4 2 5 6 4 2 5 6 3 2 5 6 3 2 5 6 3 2 5 5 3 3 5 5 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 4 2 4 6 4 2 4 6 4 1 4 6 4 2 4 6 4 2 4 6 4 2 4 6 3 2 5 6 3 2 5 5 3 3 5 5 4 3 5 5 3 3 5 5 3 3 6 5 3 5 10 7 4 4 8 8 3 10 13 17 7 12 13 17 8 56 45 25 40 81 44 17 12 11 9 5 4 6 6 6 4 7 7 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 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 4 2 4 5 3 2 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 3 5 4 2 4 6 4 2 4 6 4 2 4 6; 1HNMR: 73 73 s 2H | 38 38 s 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1noc(C)c1/C=C/c1nc(C)c(C(=O)NC(CO)CO)s1 | ir: 9 8 8 5 1 6 3 13 2 7 9 5 8 10 5 8 6 9 8 9 8 12 8 3 19 23 7 5 1 5 7 6 12 5 24 13 51 100 87 21 8 5 9 7 4 6 4 3 3 1 4 5 5 2 2 10 4 2 3 3 2 2 3 2 3 7 6 4 12 3 11 3 7 4 3 25 30 14 5 7 7 11 6 6 5 11 13 21 40 43 21 12 16 23 26 15 11 26 6 8 10 6 3 6 6 7 4 4 5 5 13 3 15 28 17 11 10 9 5 5 11 8 7 3 16 5 5 5 14 17 15 7 20 31 8 7 6 10 12 14 12 2 6 11 34 21 14 82 24 44 9 3 3 2 2 1 1 1 1 1 1 1 1 0 1 3 8 2 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 0 1 0 0 0 0 1 1 1 0 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 2 1 2 1 2 2 3 5 4 7 3 7 5 7 5 6 9 5 8 15 27 36 41 16 11 4 1 9 26 62 18 18 52 19 10 5 2 2 3 3 5 2 2 2 8 6 3 9 30 72 18 5 3 4 3 1 1 2 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 75 d 1H J 85 | 75 74 d 1H J 148 | 73 72 d 1H J 147 | 41 40 t 2H J 51 | 39 38 m 3H | 36 35 dt 2H J 49 121 | 27 27 t 2H J 98 | 26 26 s 3H | 25 25 s 3H | 16 15 m 2H | 15 14 h 2H J 71 | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1nc(Sc2ccc(NC(=O)C3CC3)cc2)nc(Nc2cc(C)[nH]n2)c1N | ir: 2 1 3 2 3 1 2 1 1 2 2 7 4 4 2 5 3 4 4 2 2 2 5 12 14 14 8 11 7 3 6 2 5 3 2 1 1 9 13 43 10 9 3 2 2 2 2 5 2 3 6 3 3 4 7 7 4 4 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 3 1 2 1 1 1 1 1 1 2 3 3 1 3 1 2 2 1 1 1 1 1 4 7 10 5 1 2 1 1 3 2 1 2 3 1 5 4 1 1 3 16 2 1 1 1 2 1 1 1 2 2 1 1 1 0 1 1 1 0 1 1 0 1 3 16 16 6 4 5 18 9 7 22 7 6 29 12 6 4 19 7 1 1 6 24 10 5 11 6 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 0 0 1 0 0 1 0 1 2 2 1 2 1 1 3 7 6 4 5 4 1 1 1 1 1 1 1 3 1 1 1 1 1 2 12 17 9 4 6 12 16 58 32 7 2 2 5 22 100 14 1 2 2 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 89 88 s 1H | 88 87 s 1H | 76 76 m 3H | 74 74 m 2H | 61 61 s 2H | 60 60 s 1H | 30 29 d 3H J 55 | 24 23 p 1H J 55 | 23 23 s 3H | 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. |
O=C(Nc1ccccc1)c1cccc(CCl)c1 | ir: 1 1 1 1 1 1 1 5 4 2 1 1 1 0 1 0 0 1 1 1 1 1 2 4 7 4 3 1 1 5 3 2 5 4 1 1 4 7 19 13 30 91 100 22 9 4 5 2 2 3 1 0 1 1 1 1 1 1 0 0 0 1 0 0 1 1 5 7 7 3 1 1 1 1 1 1 1 1 4 2 2 1 1 2 2 0 1 1 1 1 48 2 4 4 1 1 1 1 1 1 3 4 5 6 11 2 1 1 2 2 1 1 1 1 0 0 1 1 0 1 2 1 0 2 2 2 4 2 1 1 1 0 1 2 6 36 5 1 1 5 16 20 2 8 21 18 23 62 29 6 2 4 6 19 12 5 1 0 1 1 6 3 3 3 1 1 1 1 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 2 1 1 2 2 3 2 4 13 23 97 20 8 11 17 4 0 2 1 2 2 2 2 1 2 1 2 3 1 1 2 2 4 20 38 30 9 2 2 1 1 1 1 1 1 1 1 0 0 0 0 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 80 79 dp 1H J 9 19 | 79 78 m 1H | 77 77 m 2H | 74 74 m 2H | 74 73 m 2H | 72 71 tt 1H J 13 69 | 46 46 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1nc(NC(=O)c2c(F)cccc2F)sc1-c1cccc(C(F)(F)F)c1 | ir: 3 2 0 1 1 2 3 1 2 1 1 2 2 2 1 1 3 3 6 11 9 7 1 3 6 4 3 1 1 2 4 4 11 10 6 3 3 3 3 3 3 1 6 4 6 5 9 56 96 6 3 4 3 1 1 1 1 1 1 2 2 2 1 2 2 3 2 5 7 2 4 8 2 1 1 2 2 3 2 1 3 6 3 2 1 1 1 1 1 7 5 1 4 1 1 1 8 10 11 11 7 1 1 3 1 4 7 5 14 1 8 13 6 5 47 21 4 1 1 1 1 1 2 1 1 1 1 6 16 3 3 3 26 2 2 1 1 2 5 8 8 15 10 19 1 2 2 14 26 4 7 6 3 2 1 2 5 33 4 5 2 2 1 1 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 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 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 2 2 3 5 4 9 23 100 2 3 4 2 0 2 2 1 0 1 2 2 1 2 4 1 1 3 2 4 3 6 39 49 8 2 3 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 81 80 t 1H J 21 | 78 77 m 3H | 76 75 tt 1H J 51 77 | 72 71 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(-c2nc(N3CCC(N)CC3)ccc2Cl)c(C)c1 | ir: 5 9 3 3 2 1 5 14 4 2 4 6 6 2 4 1 2 2 1 2 2 4 12 4 3 3 1 2 3 6 2 2 8 8 10 5 4 14 84 83 5 1 2 5 3 1 2 2 2 3 2 3 19 95 32 52 98 96 20 41 25 11 13 7 7 8 25 5 3 4 3 3 10 3 4 13 33 3 5 3 3 16 28 5 13 19 15 16 26 7 1 3 3 2 3 1 2 2 4 6 8 5 5 10 6 5 14 13 12 3 5 2 5 7 3 6 22 33 28 13 15 26 7 20 9 23 16 25 34 39 42 28 21 29 49 37 73 19 8 6 4 6 37 68 21 3 19 7 2 6 14 28 5 19 4 3 3 2 61 10 10 3 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 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 4 2 2 7 7 4 3 2 4 1 3 4 4 6 23 11 37 100 19 14 7 8 3 2 1 1 2 3 6 5 18 40 57 55 15 12 5 7 8 52 21 7 2 1 3 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 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 83 83 dd 1H J 10 19 | 75 75 d 1H J 86 | 74 73 dt 1H J 8 14 | 67 66 d 1H J 88 | 38 37 ddd 2H J 60 88 147 | 35 34 ddd 2H J 60 88 145 | 31 30 tp 1H J 38 56 | 24 24 s 3H | 23 23 s 3H | 21 20 dddd 2H J 38 60 88 134 | 18 17 dddd 2H J 38 62 88 135 | 17 16 d 2H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1=Cc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)CC1 | ir: 6 3 2 1 2 4 7 3 1 5 11 10 7 3 3 7 2 3 2 2 5 16 48 100 9 4 4 4 2 2 1 1 1 2 15 4 3 1 2 6 6 2 1 2 1 1 1 2 1 1 2 3 2 2 20 4 9 2 2 2 2 2 1 1 8 9 10 6 6 3 4 2 1 1 2 2 5 39 7 8 11 0 11 17 8 40 1 3 4 7 16 17 3 2 1 1 2 2 2 14 2 2 1 1 2 4 3 18 4 5 1 2 2 2 5 3 2 8 2 3 4 3 5 13 7 4 2 2 3 1 2 3 6 3 2 2 2 1 1 2 4 2 2 2 5 9 16 11 13 3 3 3 3 2 1 1 2 2 1 1 1 1 1 1 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 3 4 4 1 2 2 2 7 22 7 16 17 25 6 4 3 2 1 1 2 4 31 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; 1HNMR: 82 82 d 1H J 22 | 81 80 d 1H J 90 | 78 78 dd 1H J 21 91 | 78 77 q 1H J 8 | 75 75 m 2H | 72 71 m 2H | 35 34 t 2H J 97 | 27 26 td 2H J 9 98 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(COC(C)=O)c1ccc(N=C2SCCS2)cc1 | ir: 2 1 4 1 1 3 2 4 4 5 3 3 4 2 12 10 7 2 1 7 2 2 3 5 10 10 5 4 2 1 1 1 1 9 0 2 1 0 1 1 1 0 1 1 2 1 2 6 8 3 2 7 4 7 18 100 61 8 1 2 2 4 3 1 0 2 3 2 3 19 8 1 3 3 1 4 3 2 1 0 1 1 0 0 3 3 14 7 9 7 9 9 2 2 2 2 3 4 4 2 7 12 5 12 13 16 30 10 9 6 2 2 1 1 2 2 0 4 13 3 2 7 8 17 14 8 7 3 2 1 2 2 2 3 15 6 2 1 2 1 0 1 1 2 7 7 9 6 8 87 5 7 8 5 1 2 1 1 1 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 2 3 2 3 2 8 13 4 3 1 5 8 3 54 67 11 40 84 22 4 3 1 4 2 2 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 s 4H | 44 43 dd 1H J 61 116 | 41 41 dd 1H J 61 116 | 33 33 s 3H | 30 29 m 1H | 20 20 s 3H | 19 18 m 1H | 16 15 m 1H | 9 9 td 3H J 15 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccnc1-c1nnn[nH]1 | ir: 1 1 1 1 2 1 3 2 1 1 2 2 2 5 4 5 14 9 11 8 11 100 4 6 3 2 1 2 2 0 1 6 2 1 1 1 2 2 5 22 10 3 1 2 1 2 7 17 9 7 1 1 1 1 1 1 1 1 1 1 1 1 6 3 1 0 1 1 1 1 1 1 1 1 7 1 3 8 10 8 10 2 3 2 4 5 9 6 1 1 4 1 0 0 1 1 0 1 1 1 1 1 1 1 4 0 1 1 0 0 1 1 2 2 1 3 10 1 1 1 0 1 1 1 0 24 9 3 1 1 1 1 1 1 1 0 1 3 11 3 2 5 9 13 5 2 2 2 12 5 4 3 13 3 1 1 3 2 3 2 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 3 4 10 2 1 1 1 0 1 1 3 43 2 1 1 1 1 1 1 1 1 1 1 1 3 2 1 18 24 3 2 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 88 87 dd 1H J 21 43 | 82 81 dd 1H J 21 80 | 76 76 dd 1H J 43 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CC(CCCCCC)OC(c1ccccc1)(c1ccccc1)c1ccccc1 | ir: 1 1 1 1 1 1 1 1 1 2 1 1 3 1 3 1 1 0 0 1 1 1 1 10 2 1 0 3 2 1 1 12 7 31 36 1 0 5 3 0 23 48 24 3 3 1 1 0 1 1 1 0 1 1 1 1 2 2 1 1 1 1 3 4 2 2 2 6 10 4 7 6 7 6 3 4 6 5 12 9 7 2 5 2 3 1 1 0 1 1 0 1 1 1 0 2 1 1 1 1 1 1 1 1 2 4 3 3 3 2 4 2 2 6 17 11 6 2 5 8 2 1 1 3 4 8 3 3 2 2 1 3 2 2 6 26 23 3 1 2 1 2 6 13 18 25 10 2 2 1 1 1 3 10 1 1 1 1 1 1 3 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 13 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 3 4 1 2 1 2 2 4 5 18 8 20 29 10 100 12 4 9 3 2 3 3 1 2 1 1 0 0 1 4 13 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 6H | 73 72 m 9H | 43 42 td 1H J 31 48 | 24 23 d 1H J 29 | 20 19 dtd 1H J 48 64 137 | 17 16 dtd 1H J 47 65 137 | 15 14 m 1H | 14 12 m 7H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1 | ir: 16 23 19 32 42 65 36 15 21 20 12 13 34 7 1 9 8 3 2 7 9 3 2 7 8 3 7 21 15 6 4 8 9 11 33 35 22 5 4 9 8 4 11 22 19 4 6 9 6 3 5 20 85 40 66 13 12 0 26 17 13 0 7 14 20 17 25 58 22 8 27 30 21 6 7 8 3 3 8 16 100 75 37 49 14 43 45 95 30 27 20 47 13 16 11 11 9 6 15 18 8 20 23 20 21 52 66 29 5 5 8 6 5 9 10 7 6 15 13 28 29 26 13 8 2 6 9 11 7 12 16 10 11 11 12 6 7 10 26 32 35 16 8 6 8 8 7 2 35 21 17 10 4 7 6 3 5 8 13 77 52 10 7 1 3 8 4 1 4 7 4 0 4 7 4 1 4 7 3 1 4 7 3 1 5 6 3 1 5 6 3 2 5 6 3 2 5 6 2 2 6 5 2 2 6 5 2 3 6 5 2 3 6 5 1 3 6 4 1 3 6 4 1 4 7 4 1 4 7 4 1 4 7 4 1 4 6 3 1 5 6 3 2 5 6 3 2 5 6 3 2 5 6 3 3 5 5 3 3 5 5 2 3 6 5 2 3 7 6 4 4 7 5 4 9 13 13 5 7 9 6 5 6 14 23 13 37 21 27 19 10 10 5 1 6 7 3 1 5 7 3 1 5 6 3 2 5 6 3 2 5 5 2 2 5 5 2 3 5 5 2 3 6 5 2 3 6 5 2 3 6 4 2 3 6 4 1 4 6 4 1 4 7 4 1 4 6 4 1 4 6 3 2 4 6 3 2 4 6 3 2 5 5 3 2 5 5 3 2 5 5 2 3 5 5 2 3 5 5 2 3 5 5 2 3 6 4 2 3 6 4 2 4 6 4 2 4 6 4 1; 1HNMR: 82 81 d 1H J 19 | 76 75 dd 1H J 19 87 | 68 67 d 1H J 87 | 38 37 m 4H | 34 33 q 2H J 95 | 32 31 m 4H | 14 13 t 3H J 95 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)CC[C@]2(C)c3ccc(C=Cc4cncc5ccccc45)cc3CC[C@@H]12 | ir: 1 3 4 5 0 3 3 3 1 1 4 3 5 2 3 5 18 8 29 9 23 8 11 3 3 5 5 6 2 2 2 1 1 1 1 1 1 3 3 1 2 17 9 5 8 4 5 7 5 3 1 1 4 17 16 10 3 3 4 2 1 2 4 2 2 2 1 1 5 3 2 1 2 3 10 13 5 3 3 5 3 1 1 1 4 7 2 1 1 1 2 5 3 6 3 3 1 3 2 1 2 6 3 4 13 6 6 4 9 3 2 4 7 9 9 1 4 2 4 2 3 6 5 8 5 11 3 3 5 9 2 3 7 6 9 8 6 11 6 2 2 2 3 4 8 14 6 4 3 98 7 9 4 2 3 2 6 5 1 1 1 1 1 1 1 1 11 2 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 2 2 3 2 4 3 2 2 3 6 24 31 15 100 27 11 5 5 2 1 1 1 1 0 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 t 1H J 19 | 87 86 d 1H J 16 | 81 81 m 1H | 80 79 m 1H | 77 76 d 1H J 165 | 76 75 m 2H | 73 72 m 1H | 72 71 m 2H | 71 70 m 1H | 35 34 ddq 1H J 15 46 79 | 29 29 d 3H J 15 | 29 28 dddd 1H J 9 53 81 142 | 28 26 m 2H | 26 25 ddd 1H J 52 79 143 | 23 22 ddd 1H J 52 79 132 | 22 21 dddd 2H J 52 77 132 156 | 20 19 ddt 1H J 51 79 129 | 14 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCn1c(=O)oc(=O)c2ccc(F)cc21 | ir: 13 8 0 5 8 5 33 37 12 7 6 4 3 2 2 3 4 3 5 3 10 4 5 5 5 5 3 3 4 2 2 4 4 3 6 8 7 22 4 5 3 3 2 3 2 1 2 3 3 1 2 3 4 2 11 34 6 2 2 4 4 2 4 5 5 1 5 22 23 14 17 7 6 7 5 8 3 1 3 4 2 1 3 3 2 1 3 3 3 5 5 5 2 2 3 2 1 2 3 3 1 2 3 2 1 2 5 7 2 3 3 3 0 45 28 6 7 6 10 9 3 5 11 28 3 4 4 4 12 6 6 3 2 6 5 5 7 23 11 4 5 4 3 2 2 3 4 3 18 5 71 4 3 9 20 20 74 3 4 3 3 3 6 100 9 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 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 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 2 3 3 2 3 3 5 7 4 4 8 9 15 56 65 18 14 7 15 6 3 4 4 4 2 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 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 2 1 2 2 2 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; 1HNMR: 80 80 dd 1H J 49 86 | 73 73 dd 1H J 22 121 | 70 70 ddd 1H J 22 86 106 | 60 59 ddt 1H J 57 114 170 | 53 52 ddt 1H J 12 24 169 | 52 51 m 1H | 49 48 dt 2H J 14 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)Nc1ccccc1 | ir: 22 8 9 4 6 13 2 8 13 9 13 8 7 7 5 2 4 6 5 5 2 4 3 2 8 4 3 2 2 10 4 6 10 6 24 9 4 13 12 1 100 37 62 18 10 34 4 4 6 6 4 5 2 0 3 6 4 14 3 4 3 1 1 3 2 1 6 7 13 8 3 6 5 3 5 4 8 4 6 7 4 3 2 3 2 2 2 2 1 0 1 3 9 0 5 3 1 3 2 4 6 1 3 27 7 3 4 5 4 21 9 8 7 6 7 13 5 11 10 10 19 10 9 9 4 5 5 10 8 2 3 2 2 6 9 18 36 5 2 3 12 21 12 9 6 7 5 8 27 6 18 16 17 17 5 1 3 1 1 1 5 1 1 1 1 8 7 1 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 1 1 1 0 1 1 1 1 2 3 2 3 8 5 4 4 7 2 3 6 3 11 26 55 19 74 55 22 8 6 4 3 2 1 4 3 3 1 2 2 9 12 3 2 5 2 5 8 48 46 23 9 3 4 4 2 2 1 2 1 1 2 1 1 2 1 1 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0; 1HNMR: 82 82 dd 1H J 14 77 | 79 79 m 1H | 77 76 m 2H | 75 75 s 1H | 73 72 m 4H | 70 70 tt 1H J 13 68 | 68 67 t 1H J 38 | 64 64 s 2H | 42 42 t 2H J 65 | 37 37 t 2H J 58 | 33 33 s 2H | 32 32 td 2H J 37 54 | 29 29 t 2H J 57 | 21 20 tt 2H J 54 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)N3CCN(C)CC3)ncc2c1 | ir: 5 2 2 3 6 2 2 2 2 2 3 8 3 3 1 1 3 2 9 2 2 3 7 2 1 2 2 2 2 7 3 5 2 2 2 3 2 2 2 10 15 18 5 7 4 6 4 10 3 1 2 3 5 32 6 2 9 2 7 3 3 1 2 2 4 4 6 28 15 8 6 2 3 4 3 6 3 2 2 6 25 6 2 2 3 3 2 3 7 6 4 2 1 1 1 1 2 22 6 1 3 3 7 4 4 7 3 2 1 1 4 3 2 3 2 2 4 2 2 1 3 3 4 2 1 1 2 2 2 2 3 3 1 6 2 1 1 2 2 1 2 7 2 2 2 4 22 0 13 7 4 30 100 8 3 4 4 1 8 2 2 8 1 1 1 1 1 1 2 9 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 3 2 2 1 2 3 2 2 3 8 13 42 29 4 2 3 2 1 2 2 2 1 1 1 1 1 1 2 1 2 2 4 2 3 3 9 4 26 7 5 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 91 s 1H | 87 87 d 1H J 21 | 84 84 t 1H J 19 | 83 83 dd 1H J 22 92 | 81 81 d 1H J 21 | 80 80 dd 1H J 22 91 | 73 72 ddq 1H J 10 47 87 | 71 71 dd 1H J 26 121 | 70 69 ddd 1H J 27 88 103 | 34 33 m 4H | 25 25 s 2H | 25 24 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(COCC(F)(F)F)cn1 | ir: 9 7 9 6 15 6 2 2 6 3 7 6 5 6 10 4 7 3 4 3 1 2 1 2 2 4 2 4 2 1 2 6 3 11 25 7 3 4 6 3 3 3 2 3 2 2 1 2 4 1 3 6 10 7 5 5 7 2 4 1 3 3 2 8 5 5 2 3 5 4 7 11 4 7 5 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 2 1 1 2 1 2 3 1 4 2 1 1 5 1 0 0 0 0 1 1 0 1 0 1 1 2 2 1 5 6 4 3 4 3 3 1 1 1 1 0 2 2 3 5 12 5 5 1 1 1 3 1 5 5 15 53 19 21 51 15 12 3 3 1 1 3 4 21 4 3 2 1 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 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 0 1 0 0 0 1 3 5 0 2 7 6 5 3 2 2 2 1 1 1 1 1 1 1 1 1 2 3 10 21 10 3 2 1 1 1 0 1 4 13 56 100 17 15 5 2 1 1 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 dd 1H J 10 19 | 74 74 ddt 1H J 8 18 77 | 65 65 d 1H J 78 | 50 50 s 2H | 48 48 t 2H J 9 | 41 40 d 1H J 130 | 40 40 d 1H J 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-n2c(N)c(N)c(=O)[nH]c2=S)c1 | ir: 4 4 3 12 6 8 10 11 11 16 7 16 8 7 8 15 9 2 3 1 5 5 3 2 3 2 3 8 7 4 12 7 2 6 15 43 9 5 2 1 1 1 3 9 2 4 13 12 2 4 2 0 1 2 2 1 1 2 2 2 1 2 1 4 4 6 2 2 6 4 3 2 2 2 2 3 4 3 3 2 4 4 1 1 5 11 1 1 1 2 1 1 1 2 2 1 1 1 2 1 4 17 1 1 2 1 1 1 1 1 7 1 1 1 1 1 1 1 1 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 15 16 2 1 2 2 3 28 58 26 4 3 6 4 4 27 14 3 6 12 5 6 3 3 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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 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 2 2 3 3 18 19 4 1 2 3 3 4 4 1 2 91 0 1 3 3 2 2 3 9 0 1 2 1 1 2 1 1 1 2 100 41 5 2 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 73 m 1H | 71 70 ddd 1H J 12 20 75 | 70 69 ddt 3H J 17 31 65 | 53 53 s 2H | 40 39 s 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)ccc1C#N | ir: 3 6 4 5 1 3 9 7 15 9 13 7 5 13 4 6 3 20 5 5 6 5 5 4 3 4 14 5 5 3 4 2 12 12 29 7 4 6 6 7 5 5 4 5 11 17 8 20 11 25 23 6 22 38 29 29 10 17 9 8 16 8 4 10 17 10 5 5 3 2 4 7 2 1 3 2 1 1 2 7 10 3 8 22 83 6 2 3 11 3 6 6 6 10 2 8 4 13 14 32 6 3 2 1 2 1 1 1 2 2 0 1 2 1 1 1 1 2 10 6 2 13 3 2 3 1 2 3 3 2 2 6 9 3 2 3 5 6 43 5 6 20 2 1 3 22 20 20 43 55 13 5 8 9 4 2 22 40 15 8 4 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 2 0 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 9 10 50 54 10 3 4 1 1 1 1 1 1 1 1 1 1 1 2 4 9 19 6 1 1 1 4 4 6 46 58 19 39 100 7 4 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 4H | 76 75 m 3H | 74 74 m 1H | 68 68 dd 1H J 12 80 | 63 63 s 2H | 61 61 dd 1H J 11 75 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | ir: 2 1 1 1 2 1 0 1 1 1 2 5 4 5 7 5 3 5 4 2 3 2 4 2 1 1 1 2 1 1 1 1 1 4 2 8 12 3 1 1 1 1 1 3 1 1 1 1 1 1 2 2 2 5 60 78 28 2 4 9 7 5 13 5 17 9 12 4 3 37 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 5 9 3 2 3 1 1 2 1 1 2 2 2 1 1 5 9 2 1 2 1 1 1 1 1 1 5 1 1 1 2 2 4 3 2 2 2 1 3 4 12 3 6 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 17 43 22 17 12 29 8 3 1 1 4 1 0 1 2 3 0 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 2 3 4 6 5 11 58 100 22 22 12 6 3 3 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 74 m 5H | 74 74 m 2H | 70 70 s 1H | 70 70 m 4H | 70 69 m 2H | 38 38 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1C[C@H](Cc1ccc2cnn(CCCOC)c2c1)C(C)C | ir: 16 19 25 18 35 16 15 15 10 6 9 12 34 24 5 3 3 3 3 6 5 4 2 3 3 3 2 2 2 2 2 1 2 5 2 2 3 9 7 4 4 2 1 2 2 2 2 3 3 4 5 16 28 8 6 16 16 10 3 7 4 5 10 4 5 6 30 13 19 8 5 9 10 20 18 15 22 10 17 20 15 7 5 6 3 1 2 3 2 2 1 3 3 2 4 3 5 7 7 12 30 26 12 16 17 9 16 5 7 16 21 13 11 13 11 13 9 22 36 13 6 23 21 13 10 12 12 7 8 21 10 10 6 5 6 4 2 5 9 14 6 5 16 17 100 10 1 4 2 0 1 3 2 8 8 5 2 1 1 2 1 0 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 1 1 1 1 1 1 2 1 2 2 2 2 2 4 9 4 5 2 8 6 8 9 4 10 3 9 29 28 33 30 12 26 10 7 10 1 4 2 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 d 1H J 18 | 78 78 dd 1H J 20 84 | 72 72 dt 1H J 8 23 | 71 70 ddq 1H J 7 22 84 | 43 42 m 2H | 42 41 t 2H J 57 | 41 40 m 3H | 39 38 ddq 1H J 16 31 92 | 35 34 t 2H J 62 | 33 33 s 2H | 28 28 ddt 1H J 9 79 130 | 26 25 ddt 1H J 9 79 130 | 23 22 dhept 1H J 68 92 | 22 21 m 1H | 21 20 p 2H J 60 | 19 18 m 2H | 17 16 m 1H | 13 12 t 6H J 59 | 9 9 dd 3H J 15 69 | 9 8 ddd 6H J 14 65 75 | 8 8 dd 3H J 12 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc2nc(CCl)[nH]c2c1 | ir: 1 1 2 4 1 3 3 1 1 1 1 2 6 11 1 1 1 1 2 1 1 23 100 4 2 2 1 1 1 1 1 15 8 5 1 1 2 2 6 1 1 5 11 2 1 2 2 8 1 1 1 0 1 6 7 3 43 1 1 1 1 1 1 1 1 1 1 6 12 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 2 1 10 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 4 26 3 10 4 1 1 1 1 1 1 1 1 1 1 1 1 1 10 1 1 2 1 1 1 1 1 1 1 1 11 2 1 1 1 1 1 15 25 0 2 1 1 1 8 3 3 25 3 2 3 1 2 1 0 18 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 2 1 0 1 2 1 6 3 5 7 23 23 1 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 4 32 24 23 6 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; 1HNMR: 78 78 dd 1H J 7 20 | 78 77 m 3H | 52 52 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1cc(C(C)=O)c(O)c(C)c1C | ir: 8 7 2 6 4 3 3 3 5 6 6 4 11 7 7 6 10 8 4 8 1 6 2 7 6 12 6 2 6 7 11 3 5 4 5 4 7 5 7 12 10 4 3 2 3 3 3 1 1 3 3 1 1 1 1 1 2 3 2 4 1 3 2 1 4 11 18 32 15 26 9 5 4 1 4 3 9 5 6 9 5 3 4 3 6 16 23 31 12 4 1 2 2 1 1 2 1 19 10 40 8 4 6 2 1 2 1 2 3 2 2 11 5 4 1 2 3 4 5 6 7 7 12 9 8 11 21 28 22 10 5 17 9 9 5 4 3 1 10 6 5 5 8 30 30 8 6 3 8 6 1 2 2 15 10 4 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 2 2 3 2 2 4 3 2 3 3 2 3 3 1 1 3 4 3 6 5 9 8 19 22 26 14 21 26 11 5 4 2 2 1 100 94 20 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 3 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 73 73 s 1H | 28 27 s 3H | 26 26 s 3H | 21 21 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=NO)c1cc(-c2c(Cl)cccc2C(F)(F)F)ccn1 | ir: 2 2 1 1 0 1 1 3 2 1 1 1 2 2 1 2 3 4 3 3 2 5 6 5 8 9 3 2 2 6 3 2 2 2 4 5 7 3 4 3 4 5 7 4 5 13 5 10 2 5 5 3 2 2 1 1 1 1 1 1 1 1 1 5 0 1 1 4 3 1 2 2 2 5 2 2 12 2 2 1 7 6 11 4 2 7 14 4 2 2 1 1 1 1 1 1 4 13 6 40 2 2 2 1 1 1 1 1 2 1 1 1 0 1 4 16 12 1 0 1 2 2 1 1 2 1 1 1 1 1 1 10 1 1 3 35 1 1 1 3 3 3 4 10 19 3 2 12 13 2 1 3 4 5 2 2 1 1 1 0 1 6 4 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 1 1 1 1 3 6 30 12 3 2 1 2 3 20 49 2 1 1 2 1 1 1 1 1 1 63 4 2 1 1 1 1 1 1 3 3 100 2 3 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 87 d 1H J 47 | 76 76 d 1H J 22 | 76 75 m 4H | 74 73 dd 1H J 22 46 | 52 52 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCOc1cccc2nc(C(=O)O)nc(-c3ccc(C(C)C)cc3)c12 | ir: 1 3 3 3 3 6 8 3 4 5 6 4 7 9 7 20 15 5 3 9 100 49 24 23 11 23 12 9 3 8 6 9 15 43 10 1 3 4 3 1 2 3 2 1 2 13 4 2 2 4 3 2 6 19 98 16 9 12 4 2 4 9 5 2 5 10 3 1 5 5 2 1 4 5 5 0 11 17 15 12 5 5 4 3 4 18 22 4 4 4 57 4 5 5 4 2 7 3 2 3 3 3 1 2 4 4 1 3 3 2 2 3 5 3 8 16 2 9 3 5 6 5 5 11 12 7 6 4 8 36 11 2 3 2 2 2 3 2 2 2 77 27 3 3 4 5 13 6 12 9 7 8 10 3 2 3 3 1 5 40 4 3 48 10 3 2 2 3 2 1 2 3 2 1 3 3 5 2 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 3 3 4 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 2 1 2 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 3 2 2 3 4 2 2 4 3 1 3 5 6 4 7 7 11 38 24 14 6 1 3 6 3 5 97 7 24 11 3 2 2 7 11 2 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 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 3 2 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 80 79 m 3H | 75 74 dd 1H J 75 84 | 74 73 m 2H | 70 69 dd 1H J 11 84 | 48 48 d 2H J 25 | 29 29 tt 1H J 63 73 | 25 25 t 1H J 26 | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCCc1cn(Cc2cccc3ccccc23)/c(=N/C(=O)C(F)(F)F)s1 | ir: 6 4 2 3 4 3 8 3 9 5 4 8 7 12 13 4 5 11 12 10 2 2 4 3 4 11 18 11 11 5 7 4 4 3 3 4 3 3 4 2 4 7 10 4 8 22 26 7 4 9 4 1 3 4 4 3 1 2 2 1 2 1 4 2 4 5 3 7 5 2 1 2 3 2 2 1 5 4 9 12 8 3 2 1 3 2 1 1 2 2 3 2 4 10 4 6 12 10 36 6 10 5 0 33 19 10 19 6 6 7 6 5 5 7 22 3 2 4 19 6 9 12 8 7 4 3 4 4 5 8 15 11 10 4 4 5 5 6 3 7 7 22 26 18 14 23 100 28 12 43 10 14 8 1 2 3 2 5 4 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 2 3 2 2 3 2 3 2 3 2 2 3 3 5 8 18 13 18 30 18 15 38 7 4 3 5 1 2 2 1 2 2 2 1 2 2 2 1 2 1 3 9 22 22 6 2 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 m 1H | 79 79 ddd 1H J 15 32 59 | 79 78 dt 1H J 16 77 | 76 75 m 2H | 74 73 m 2H | 72 71 dq 1H J 9 15 | 59 59 t 1H J 48 | 55 55 t 2H J 9 | 35 34 td 2H J 48 54 | 27 26 td 2H J 13 54 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCOc1ccc(-c2nnc(-c3ccc(CCCCCC)cc3)s2)cc1F | ir: 4 1 1 2 3 4 1 2 4 3 2 2 10 15 4 7 4 4 8 5 10 3 10 5 4 2 1 2 3 1 1 3 3 2 2 4 4 4 7 11 5 3 2 7 3 4 5 4 3 0 5 28 43 57 46 14 3 13 14 8 9 3 5 4 7 1 7 17 31 22 5 40 2 2 4 3 2 1 2 2 1 1 1 2 1 2 1 21 18 8 9 10 6 11 8 3 2 3 19 6 3 14 6 2 7 4 2 6 7 18 12 16 10 5 3 11 1 10 24 11 10 17 7 3 7 16 11 2 4 5 3 2 3 3 2 3 2 2 1 1 2 2 13 3 0 4 8 4 59 45 53 4 26 22 3 3 2 2 1 1 1 3 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 3 5 4 12 15 8 4 4 5 3 5 10 55 59 26 60 63 100 30 13 12 4 1 3 3 1 1 1 2 0 0 1 1 1 0 1 2 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 m 2H | 77 77 dd 1H J 21 93 | 74 73 dd 1H J 22 121 | 73 72 dt 2H J 8 80 | 70 70 dd 1H J 47 93 | 41 41 t 2H J 60 | 26 26 tt 2H J 9 80 | 18 18 tt 2H J 60 70 | 16 15 tt 2H J 69 81 | 15 14 m 2H | 14 12 m 10H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)c1oc(=O)c2ccccc2c1C#CCN(C)C(=O)OCc1ccccc1 | ir: 3 7 10 24 18 15 15 10 8 22 5 11 3 10 5 5 4 2 4 2 6 6 2 1 2 2 2 1 2 6 7 5 4 4 3 1 2 4 7 8 15 23 5 41 6 0 2 3 1 0 1 2 1 0 1 1 1 1 3 3 3 1 4 5 4 2 6 9 4 6 6 5 3 4 1 4 1 2 3 3 3 2 8 3 5 4 14 72 31 21 3 3 2 2 1 1 4 4 6 6 5 4 4 1 2 3 4 2 3 3 1 2 2 2 1 4 6 3 11 18 6 14 8 3 9 5 6 6 3 3 8 5 3 11 6 6 7 54 18 3 1 2 31 3 2 2 17 4 30 6 27 11 3 4 5 3 17 2 1 1 1 3 5 2 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 2 2 2 1 1 1 2 3 1 4 2 2 3 3 5 4 16 20 15 100 21 13 9 0 3 11 10 53 7 2 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 80 79 dd 1H J 16 82 | 78 77 dd 1H J 16 80 | 77 76 td 1H J 16 79 | 75 74 td 1H J 16 79 | 74 73 m 6H | 51 51 s 2H | 44 44 qd 1H J 47 59 | 44 43 d 1H J 48 | 41 41 s 2H | 30 30 s 3H | 14 14 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cc2c3c(c1)CCCC3(C)CCC2 | ir: 27 13 2 3 3 2 2 2 1 3 1 1 1 1 1 1 6 3 11 11 7 2 2 0 2 1 2 5 17 46 14 3 4 13 30 34 12 7 3 4 1 2 1 4 5 3 2 1 4 2 1 0 2 0 0 1 2 0 1 2 1 3 5 6 7 9 26 100 21 7 2 4 3 1 1 2 1 1 1 0 2 8 2 0 1 1 1 1 1 1 1 1 1 1 1 1 7 3 53 24 6 11 6 3 6 2 2 3 2 3 3 19 10 40 9 5 6 9 15 9 14 11 23 32 4 24 39 18 26 25 34 13 5 7 8 2 2 2 4 15 54 2 14 54 68 13 2 4 1 1 1 1 0 1 1 1 0 1 1 0 0 1 2 11 2 0 0 0 1 0 0 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 2 14 4 4 3 2 5 8 17 2 10 6 3 3 16 43 92 16 29 74 36 9 5 2 2 1 2 0 1 1 0 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 s 2H | 29 27 m 4H | 26 26 s 2H | 20 19 ddd 2H J 53 80 131 | 19 17 m 2H | 17 16 m 5H | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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