Output
stringlengths 5
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stringlengths 850
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O=C(NCc1ccc(Cl)cc1)c1c(O)n2cc(C#CCO)ccc2nc1=O
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ir: 9 5 4 3 2 2 2 2 2 4 14 4 3 7 3 3 2 2 1 2 1 1 2 3 1 1 2 1 2 1 1 2 2 5 6 2 4 2 8 2 2 2 2 1 1 2 2 2 3 4 4 2 4 5 3 11 8 9 38 29 20 5 2 2 4 15 13 6 1 2 2 2 5 2 1 1 2 2 2 4 2 2 2 4 2 4 13 4 5 3 2 2 3 3 3 3 4 3 2 2 2 6 22 16 2 1 2 2 2 2 3 6 6 10 3 2 1 2 2 4 5 3 2 3 4 2 3 5 2 1 1 2 2 1 1 1 1 1 1 2 4 2 8 2 5 19 3 2 3 1 1 5 30 20 2 2 3 1 100 0 1 2 2 1 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 3 2 4 4 2 10 14 61 38 6 4 3 2 3 7 3 3 2 2 2 2 2 1 2 2 2 3 4 4 9 5 5 10 3 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; 1HNMR: 92 91 t 1H J 62 | 77 77 d 1H J 15 | 76 75 d 1H J 87 | 75 74 dd 1H J 15 86 | 74 73 dq 2H J 9 79 | 73 72 m 2H | 46 45 dt 2H J 9 62 | 43 42 d 2H J 63 | 30 29 t 1H J 64
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CO/C=C(/C(=O)OC)c1c(O)c(C)nn1C
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ir: 3 6 7 5 1 7 3 4 3 4 10 12 9 15 6 27 21 13 11 6 15 20 34 15 6 21 11 6 5 6 4 4 4 5 4 3 5 9 2 1 2 1 1 1 1 1 1 1 2 2 4 2 4 8 8 2 1 2 1 1 1 2 4 1 1 3 4 0 6 6 3 11 6 1 2 2 2 2 1 1 10 2 2 2 1 2 4 5 2 3 8 23 11 3 3 2 3 4 35 23 6 6 8 2 4 6 19 5 3 1 3 1 2 1 3 2 4 11 31 10 10 12 9 6 5 3 2 0 12 1 1 1 1 1 3 11 8 21 1 1 1 1 1 1 3 29 8 5 2 3 1 1 1 1 5 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 2 1 1 1 1 1 2 2 4 2 5 3 3 21 11 24 13 4 9 12 21 58 100 21 4 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 s 1H | 72 72 q 1H J 9 | 40 39 s 3H | 38 38 s 3H | 37 37 d 4H J 11 | 22 22 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCOC(=O)Nc1ccc2nc3ccccc3c(-c3cc(C)ccc3C)c2c1
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ir: 17 4 3 3 2 2 16 6 2 1 1 2 1 1 1 3 11 1 1 1 1 8 2 2 2 4 2 9 5 3 9 15 67 23 10 25 6 3 3 1 1 2 8 36 18 1 1 1 1 1 1 4 20 10 3 17 100 28 4 2 2 0 33 5 4 2 3 5 10 8 3 4 7 12 7 7 2 2 1 1 1 1 1 2 4 1 1 1 2 2 3 9 6 28 2 1 3 14 12 3 2 2 1 4 4 5 12 11 9 3 2 3 2 3 4 2 2 2 3 2 1 2 1 1 4 2 4 6 2 2 3 2 1 5 1 1 1 1 2 2 12 6 2 3 3 54 17 5 10 9 18 27 57 23 17 6 4 32 11 2 2 2 13 5 2 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 0 1 0 1 0 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 2 3 2 6 1 31 69 44 19 7 2 3 3 2 0 2 2 2 2 1 2 1 2 2 1 1 1 1 2 16 7 69 19 5 1 3 2 2 1 1 1 0 1 1 1 0 0 1 1 1 1 1 0 0 1 1 1 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 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 1 1 1 0 0 0 0 0 0 0 0; 1HNMR: 84 84 dd 1H J 15 87 | 82 82 s 1H | 81 81 m 2H | 79 79 td 1H J 13 72 | 79 79 d 1H J 21 | 77 76 m 3H | 72 71 m 1H | 71 70 dq 1H J 10 83 | 42 42 q 2H J 64 | 24 24 d 3H J 10 | 24 23 s 3H | 13 12 t 3H J 63
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Cc1cccc2c(=O)n(CC3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cnc12
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ir: 24 12 8 30 34 20 25 14 16 11 21 17 28 22 24 28 34 13 26 12 22 18 49 31 17 21 32 9 11 17 49 62 20 17 16 9 9 11 21 13 19 15 14 0 100 40 32 13 9 4 29 18 7 7 5 11 7 10 11 20 8 6 5 7 10 9 13 7 17 16 7 10 6 9 7 7 10 12 19 16 24 25 12 7 14 8 9 8 12 13 14 10 10 9 9 14 25 29 26 14 74 23 15 27 20 13 20 14 12 25 32 23 10 49 19 11 8 16 16 23 15 12 9 23 24 54 31 25 14 28 21 13 11 13 10 28 22 15 10 23 37 18 14 8 42 35 59 87 36 8 10 78 31 10 5 6 31 4 4 14 7 15 5 4 4 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 4 3 3 3 4 3 3 4 4 4 4 3 4 3 3 3 4 3 4 4 3 4 3 3 4 4 4 4 4 3 3 3 4 3 3 4 4 3 4 3 4 3 4 5 7 5 5 7 12 11 10 9 8 7 8 10 8 45 26 29 38 89 71 37 32 56 85 34 12 14 9 6 5 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 85 85 t 1H J 9 | 82 81 dd 1H J 21 67 | 74 73 m 2H | 73 72 m 5H | 41 41 d 2H J 10 | 38 37 ddd 2H J 37 64 125 | 35 34 ddd 2H J 37 65 125 | 33 32 m 1H | 31 30 s 1H | 28 27 dd 1H J 71 156 | 25 24 dd 1H J 70 155 | 24 24 d 3H J 6 | 21 20 ddd 2H J 37 64 132 | 19 18 ddd 2H J 37 65 134 | 13 13 d 3H J 75
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CS(=O)(=O)c1ccc(Cl)c(N)c1
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ir: 44 37 55 21 9 7 9 6 7 4 4 6 6 10 7 4 2 2 2 10 33 18 3 3 3 1 2 2 2 2 1 2 2 3 4 5 10 10 4 2 2 1 2 2 2 2 2 4 2 1 2 2 8 16 15 7 5 5 3 4 2 1 2 2 4 20 16 16 8 5 2 2 1 1 1 4 5 2 3 2 4 12 40 9 3 57 11 9 2 5 13 7 3 15 4 2 1 1 2 1 1 1 3 1 1 3 3 4 1 1 2 2 1 1 2 2 4 6 5 5 13 7 16 11 15 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 10 54 2 2 2 7 7 7 20 55 37 12 4 4 13 14 2 2 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 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 2 2 1 1 2 2 3 15 16 13 7 29 23 11 8 3 3 1 1 1 2 1 1 1 2 1 1 1 2 1 11 14 2 1 1 2 1 1 1 2 2 29 94 100 17 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 74 m 2H | 72 71 dd 1H J 7 15 | 46 45 s 2H | 32 32 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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OCCN1CCN(c2ncccn2)CC1
|
ir: 5 13 21 11 14 9 14 9 18 11 8 3 8 2 7 3 2 1 4 2 1 2 1 1 2 3 4 12 7 11 3 3 3 3 26 41 54 15 11 1 3 3 6 1 2 2 1 2 2 2 2 3 4 6 5 1 2 5 2 3 7 4 2 0 4 3 4 3 3 1 1 1 1 2 2 2 3 5 16 14 34 7 13 8 21 27 45 48 29 4 6 8 2 1 2 1 2 3 3 4 6 8 1 3 3 3 4 9 3 1 1 1 1 5 4 1 1 1 0 1 1 2 2 2 2 5 7 22 21 7 4 2 7 5 2 2 2 3 8 12 11 6 2 2 16 68 71 11 1 1 1 4 6 100 62 14 4 3 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 0 1 1 1 2 1 1 1 1 1 1 3 4 5 5 10 17 5 1 1 1 4 3 55 12 5 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 2H J 44 | 65 65 t 1H J 45 | 38 38 t 1H J 63 | 38 37 m 4H | 37 36 m 2H | 29 28 m 4H | 26 25 t 2H J 57
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
|
Cc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(CCO)c1)c1ccc(S(C)(=O)=O)cc1
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ir: 8 21 40 20 17 9 49 17 25 13 18 39 4 21 16 9 27 21 14 11 14 10 1 11 7 9 11 27 7 0 4 4 7 2 1 3 8 5 8 1 11 12 5 5 2 3 2 1 2 2 3 8 5 8 35 8 30 63 100 15 5 0 3 2 3 28 22 5 3 2 8 4 4 9 5 6 8 4 2 3 4 6 6 11 65 23 23 11 7 18 9 32 18 12 25 44 17 41 26 24 52 17 2 7 17 25 26 5 3 3 2 1 2 5 3 7 9 6 8 15 6 7 10 8 6 3 2 3 4 5 1 7 2 7 7 7 17 4 10 10 8 16 24 13 0 3 3 3 5 28 12 20 2 9 3 22 7 2 1 2 2 2 2 1 26 4 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 2 2 1 3 3 3 2 1 3 4 3 8 29 17 3 39 29 18 66 25 14 47 16 12 78 90 10 2 0 2 2 1 0 1 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 1 0 0 0 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; 1HNMR: 96 96 s 1H | 81 80 dt 1H J 9 17 | 78 77 m 2H | 77 76 dd 1H J 16 93 | 74 74 m 2H | 73 72 m 1H | 72 72 m 2H | 68 67 d 1H J 93 | 45 44 tt 1H J 9 81 | 39 39 tt 2H J 8 61 | 38 38 td 2H J 55 62 | 37 37 dd 1H J 54 61 | 33 32 s 2H | 31 30 dd 1H J 77 146 | 28 28 dd 1H J 75 147 | 24 23 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC1(O)CCC(=O)N(O)C1
|
ir: 1 1 0 1 1 1 2 1 0 0 1 1 0 0 1 1 0 5 3 2 0 1 0 0 0 1 3 4 1 0 0 0 0 1 1 0 0 0 2 0 0 0 0 0 0 0 0 1 2 1 2 0 0 1 0 0 0 1 1 1 0 1 0 1 3 1 3 0 1 1 1 1 4 3 1 1 3 4 8 5 3 3 5 1 1 2 1 0 2 5 12 7 13 6 5 35 3 3 1 1 1 1 3 1 1 0 1 3 1 1 1 1 0 1 1 1 1 1 2 2 1 1 1 3 1 1 1 1 2 1 1 0 1 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 11 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 2 2 1 2 1 1 1 1 1 1 4 3 2 0 1 3 1 1 4 5 7 100 6 1 3 2 1 1 1 1 1 0 0 1 1 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 s 1H | 37 37 d 1H J 130 | 35 34 d 1H J 130 | 34 34 s 1H | 27 26 ddd 1H J 57 84 143 | 26 25 ddd 1H J 58 84 144 | 22 21 ddd 1H J 57 84 139 | 19 18 ddd 1H J 57 83 139 | 13 13 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(NC(=O)NCCCl)CC2)c1
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ir: 1 1 2 2 3 4 1 2 2 1 1 4 3 4 2 5 4 1 1 1 1 2 9 10 3 2 1 1 0 5 1 0 1 2 1 5 3 6 3 14 20 14 20 3 1 2 0 1 1 0 1 1 1 0 7 19 1 2 1 8 1 3 2 1 3 11 13 1 4 3 1 5 8 1 1 0 1 3 4 19 6 7 7 2 12 3 27 10 3 2 0 3 1 1 3 0 1 1 3 2 3 1 2 2 2 3 3 2 3 1 3 3 2 1 1 2 2 1 1 1 1 1 3 3 0 2 1 4 3 1 1 1 1 0 0 1 1 0 0 1 2 11 1 1 1 0 1 2 22 17 100 13 1 4 1 0 0 5 3 12 2 1 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 2 6 6 6 9 17 6 2 1 1 0 0 1 1 1 1 0 1 1 0 0 1 1 0 1 3 4 8 10 19 10 2 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 d 1H J 22 | 77 77 dd 1H J 21 83 | 72 72 m 2H | 70 69 d 2H J 21 | 66 66 t 1H J 47 | 59 58 d 1H J 81 | 37 36 t 2H J 21 | 37 36 dt 1H J 44 81 | 35 35 dt 2H J 21 45 | 34 33 ddd 2H J 68 95 135 | 33 32 ddd 2H J 69 95 136 | 21 20 dddd 2H J 44 70 97 123 | 18 17 dddd 2H J 44 70 95 121
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COc1cc(N2CCN(C(C)=O)CC2)ccc1NC(=O)c1coc2c1C(=O)C(C)(CN)CC2
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ir: 1 2 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 3 4 1 1 1 3 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 8 8 7 3 1 2 1 2 8 4 2 2 10 1 1 2 5 4 5 2 10 2 7 4 4 4 1 6 14 19 6 4 1 2 6 3 1 1 3 1 1 1 2 1 3 2 2 2 2 2 1 2 1 0 2 1 1 3 2 2 1 2 3 3 2 1 2 6 1 1 2 1 1 3 2 3 2 2 4 6 5 2 5 3 3 9 6 4 2 5 11 9 4 8 3 11 2 1 1 1 1 1 4 2 2 2 25 22 7 10 5 2 1 4 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 2 1 2 9 3 2 15 2 1 1 1 1 1 1 1 1 1 1 2 3 10 6 5 3 3 3 5 2 100 10 1 3 2 4 1 5 3 2 1 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 92 92 s 1H | 76 76 s 1H | 73 72 d 1H J 88 | 68 68 dd 1H J 22 88 | 65 65 d 1H J 21 | 39 39 s 3H | 35 35 m 4H | 33 32 m 6H | 31 30 m 4H | 29 28 ddd 1H J 51 77 154 | 22 21 ddd 1H J 51 79 146 | 21 21 s 3H | 19 19 ddd 1H J 51 79 147 | 12 12 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
|
COC(OC)c1cccc(OC(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C
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ir: 17 13 6 11 5 3 0 4 7 16 11 5 7 3 2 2 2 2 2 2 1 1 2 1 2 2 1 1 1 1 2 3 2 4 4 7 1 7 2 3 1 5 23 2 2 4 5 23 36 4 3 2 3 4 4 8 5 3 2 2 7 15 4 5 2 3 9 2 2 4 6 3 5 3 6 4 6 2 2 2 11 13 4 2 1 1 1 1 1 1 1 1 2 15 11 4 3 3 4 2 2 2 1 6 6 2 1 1 2 25 6 3 2 2 4 3 33 21 61 15 7 9 4 15 3 3 6 21 5 11 10 18 2 4 5 2 3 14 17 28 5 3 4 0 3 9 28 100 8 5 4 3 2 0 1 2 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 3 3 2 1 1 2 2 2 1 3 3 7 10 30 5 9 25 29 4 2 6 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 ddd 1H J 7 22 71 | 72 72 m 2H | 56 55 ddd 1H J 14 22 29 | 34 34 d 6H J 14 | 15 15 s 18H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
|
CCNCc1cc(F)ccc1-c1cncc(CC(=O)OCC)c1
|
ir: 1 1 1 2 1 1 1 3 3 2 3 4 1 1 1 2 2 4 2 3 14 5 4 3 3 1 1 2 4 2 1 3 6 4 17 14 6 10 19 5 1 2 2 1 14 17 6 3 3 3 2 5 15 10 9 10 8 2 4 8 4 6 2 16 7 1 3 20 13 6 2 2 6 5 9 2 3 3 3 8 1 1 0 1 2 2 1 1 1 10 2 1 4 8 6 3 2 2 7 5 9 7 4 3 2 1 12 3 4 4 4 38 67 22 9 4 4 33 14 8 11 7 10 5 5 7 2 3 6 16 5 10 47 36 4 1 1 2 2 0 1 4 5 6 32 13 2 5 6 2 9 4 3 1 2 1 20 1 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 4 3 1 1 3 1 8 15 8 9 100 9 7 2 2 1 0 1 1 1 0 1 2 0 0 2 2 2 6 55 65 9 16 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; 1HNMR: 86 86 t 1H J 16 | 85 85 tt 1H J 9 17 | 78 78 tt 1H J 9 17 | 76 75 dd 1H J 50 82 | 72 71 m 2H | 42 41 q 2H J 66 | 40 40 dd 2H J 8 59 | 37 37 t 2H J 9 | 35 34 tt 1H J 41 59 | 29 28 qd 2H J 41 58 | 13 12 t 3H J 66 | 12 11 t 3H J 59
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Cc1c(Cl)sc2ncnc(NC3CCN(Cc4ccccc4C#N)CC3)c12
|
ir: 3 5 2 2 3 2 3 2 3 3 4 3 4 3 1 2 3 3 8 16 2 2 2 2 4 7 3 3 5 3 2 3 3 4 7 10 11 9 15 12 72 22 16 26 6 6 7 2 4 3 3 2 2 3 2 2 2 2 2 2 2 4 5 2 3 4 2 3 4 6 4 2 2 4 8 5 3 4 3 12 28 9 4 5 3 3 3 10 5 7 4 3 7 4 27 6 4 2 2 3 4 3 2 3 3 6 6 8 8 5 5 4 2 2 3 5 4 3 4 8 15 6 3 3 3 4 2 6 7 8 11 3 3 6 4 3 20 12 19 16 6 4 9 6 2 2 2 2 5 15 41 5 38 4 3 0 62 5 2 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 12 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 3 3 2 1 2 3 2 3 7 6 10 24 24 6 3 2 2 1 2 2 1 2 2 2 1 2 2 2 2 1 2 2 2 2 4 5 10 100 28 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 s 1H | 76 76 dd 1H J 14 63 | 74 73 m 3H | 62 62 d 1H J 73 | 40 39 dp 1H J 47 73 | 37 37 d 2H J 7 | 29 28 m 2H | 25 25 ddd 2H J 53 81 128 | 24 24 s 2H | 22 21 m 2H | 19 18 m 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(COCCc1coc2c(O)cccc12)c1ccccc1
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ir: 15 12 4 14 24 14 3 3 2 2 2 1 2 2 2 1 3 3 2 11 3 1 1 1 1 2 1 3 1 4 4 4 4 6 37 2 2 3 6 11 2 2 3 2 1 3 3 4 10 2 1 1 4 1 1 2 3 3 2 2 2 2 2 2 1 1 1 2 6 6 1 1 6 3 8 2 4 6 2 1 3 3 5 4 2 2 1 2 15 14 4 8 4 2 6 1 2 1 1 1 9 89 7 2 0 1 2 3 1 2 2 2 3 2 2 1 1 1 1 2 3 4 3 4 5 5 5 3 2 1 1 1 1 2 4 2 3 1 1 2 6 1 13 11 5 6 4 2 2 1 2 1 1 3 1 0 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 0 1 5 5 2 16 22 14 9 6 5 3 1 28 100 58 15 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 s 1H | 79 79 m 2H | 76 75 m 1H | 75 75 m 2H | 74 74 m 2H | 71 70 dd 1H J 91 98 | 69 69 dd 1H J 12 98 | 49 49 s 2H | 37 37 t 2H J 59 | 30 29 td 2H J 8 59
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
|
Cc1cc2nc(N)cc(Cl)n2n1
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ir: 9 3 6 4 8 5 3 5 4 6 12 13 7 4 5 3 2 4 6 3 9 13 24 23 11 28 13 9 3 7 6 3 3 3 2 2 4 3 3 3 3 3 2 4 3 2 3 1 3 2 2 2 2 3 2 3 4 15 7 4 2 2 2 2 2 2 2 3 9 12 14 13 14 23 18 12 6 5 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 6 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 2 1 2 3 2 1 3 2 2 2 8 3 1 1 5 14 2 3 28 32 4 4 2 1 4 7 12 13 58 13 4 3 1 3 5 2 0 39 2 2 3 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 2 2 1 1 1 3 3 6 5 18 11 4 2 4 2 3 2 2 1 1 1 1 2 2 2 11 34 1 2 2 1 1 2 2 2 3 7 79 100 10 3 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 67 66 s 1H | 63 63 s 1H | 62 62 s 2H | 24 24 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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N#CCC(C1CC1)n1cc(-c2nc(-c3ccc4c(c3)CNCC4)cc3nccn23)cn1
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ir: 2 1 1 4 12 1 1 2 4 2 1 2 2 3 1 2 3 1 0 2 2 1 1 2 2 2 2 2 2 1 2 3 2 2 1 4 3 11 13 7 9 2 20 9 4 13 5 32 33 34 9 12 15 30 13 8 8 7 10 5 4 3 6 17 29 11 6 10 7 5 7 7 3 4 4 3 3 1 2 2 9 8 16 2 2 1 4 16 3 6 13 19 11 18 21 13 4 3 2 7 5 2 3 2 2 4 13 9 5 6 4 6 19 13 10 19 7 15 5 7 7 12 9 5 2 11 6 8 4 2 2 3 2 2 5 11 2 4 3 10 11 10 8 37 7 4 6 6 12 5 11 7 10 20 3 1 1 2 4 1 1 3 5 1 1 5 1 0 1 2 1 8 1 2 1 0 1 2 1 1 3 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 0 2 2 1 1 2 1 1 1 2 2 1 1 3 4 5 9 13 3 3 5 4 7 11 12 18 100 15 55 67 17 10 20 19 6 4 3 3 2 2 2 2 2 3 2 2 2 3 6 20 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 83 83 s 1H | 81 81 d 1H J 8 | 76 76 dd 1H J 20 77 | 76 75 d 2H J 38 | 75 74 dt 1H J 9 18 | 73 73 d 1H J 33 | 72 72 dt 1H J 9 77 | 45 44 dtd 1H J 12 20 40 | 40 39 dd 2H J 9 46 | 31 30 q 2H J 41 | 30 29 dd 1H J 16 115 | 29 29 m 2H | 27 27 dd 1H J 17 115 | 26 25 p 1H J 44 | 16 15 h 1H J 48 | 11 10 m 2H | 8 8 m 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C)C[C@H](CC(=O)O)CC(=O)N[C@@H](C)c1ccccc1
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ir: 1 1 2 3 2 5 3 5 10 8 5 4 15 10 7 5 6 10 7 15 22 28 26 18 15 14 4 9 6 4 10 30 15 4 9 3 8 7 25 5 27 17 9 3 9 7 9 6 4 3 2 3 2 1 2 1 1 1 1 3 2 4 4 3 1 2 2 2 13 3 3 2 5 7 7 11 7 12 60 32 8 6 4 3 3 2 1 2 2 1 10 5 2 4 2 2 4 3 6 2 3 3 4 3 1 3 3 3 3 6 7 6 15 5 3 4 3 3 8 4 6 6 4 7 10 5 3 3 4 3 2 6 2 5 4 12 3 5 6 6 7 12 37 73 56 55 71 48 8 3 2 2 5 1 1 1 1 1 0 1 0 0 1 1 0 0 1 1 0 0 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 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 1 0 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 1 0 0 0 0 0 1 0 1 0 1 2 2 1 1 3 2 6 4 3 2 4 9 8 5 9 19 11 6 48 23 17 7 1 4 3 1 1 83 100 18 6 2 1 2 2 1 1 4 7 6 11 27 23 16 11 7 5 5 1 1 2 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; 1HNMR: 73 72 m 5H | 67 66 d 1H J 84 | 51 50 dq 1H J 60 85 | 25 23 m 3H | 22 21 m 2H | 17 16 dp 1H J 72 143 | 16 15 d 3H J 59 | 14 13 ddd 1H J 75 82 136 | 12 11 ddd 1H J 75 82 135 | 10 9 d 3H J 71 | 9 8 d 2H J 70
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(cnn4C)c3)cc2)ccn1
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ir: 2 2 2 2 1 3 7 7 12 6 7 13 27 5 3 3 2 3 5 5 10 10 3 3 9 15 8 5 2 4 3 3 4 2 2 5 5 2 4 9 8 18 37 22 14 4 6 6 2 4 4 4 4 31 15 45 25 23 6 2 2 4 4 0 7 5 6 32 23 18 4 0 2 4 8 5 2 2 2 1 1 2 2 2 2 2 2 4 2 4 8 5 6 5 8 5 6 2 1 1 2 3 1 6 61 7 2 1 2 1 2 4 2 2 8 4 3 3 4 4 3 3 5 4 9 6 2 11 6 2 11 24 9 2 2 1 1 1 1 2 1 2 1 4 8 12 5 3 6 21 19 29 100 43 18 10 5 1 4 3 20 26 2 3 4 3 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 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 1 1 2 1 1 1 1 1 1 1 2 1 1 2 3 3 7 11 9 38 53 45 32 8 5 5 2 2 1 1 2 2 1 2 1 2 1 1 2 1 2 7 5 19 27 60 11 5 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 87 s 1H | 87 87 s 1H | 86 85 d 1H J 49 | 82 82 m 1H | 80 80 d 1H J 16 | 76 75 m 4H | 74 74 d 1H J 22 | 69 68 m 3H | 38 38 s 3H | 26 26 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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NOCc1cccc(Nc2ccccc2)c1
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ir: 2 4 10 10 6 4 2 14 13 1 1 3 0 1 1 1 0 1 4 4 5 3 2 2 2 3 1 1 2 1 5 2 2 1 1 1 1 0 2 7 3 2 18 15 1 4 13 15 4 2 1 2 1 1 1 4 17 25 15 4 7 6 3 2 2 1 2 4 10 9 4 3 3 2 1 2 2 2 5 3 1 4 9 9 31 9 7 3 5 4 1 1 6 9 1 1 1 1 2 3 1 1 1 3 4 5 14 18 6 2 1 1 1 1 0 1 1 1 1 1 3 4 7 16 19 56 14 4 2 2 1 1 1 2 14 7 2 1 4 4 2 2 2 3 2 8 33 5 2 2 1 2 17 9 1 4 9 1 1 1 4 5 2 24 20 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 2 4 20 30 22 21 13 12 5 2 2 3 2 2 1 1 2 2 3 1 8 16 2 7 6 6 32 35 100 78 6 5 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 73 t 1H J 78 | 72 71 m 3H | 71 70 m 2H | 70 69 tt 1H J 9 22 | 69 68 m 2H | 54 54 s 1H | 51 51 s 2H | 47 47 t 2H J 9
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C)(C)OC(=O)N1CCCCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1
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ir: 1 8 6 2 1 2 3 3 0 4 10 25 32 5 6 15 3 4 4 4 6 4 3 6 1 2 2 1 1 3 2 1 1 4 2 1 3 6 10 3 3 4 4 7 11 44 16 14 17 4 11 13 5 5 4 3 2 2 2 1 2 5 4 3 2 3 3 3 2 6 30 67 24 11 7 2 2 2 3 2 2 3 1 1 1 1 1 1 2 3 1 2 2 3 2 2 3 3 1 1 2 1 2 4 3 3 5 19 9 11 9 7 9 14 18 5 10 4 6 19 15 9 33 17 5 4 2 6 5 10 8 7 3 3 3 3 3 4 16 4 6 3 4 2 3 11 23 52 56 6 11 100 6 2 2 2 4 12 47 25 17 6 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 4 5 2 3 6 2 4 3 4 2 4 4 3 11 29 4 4 3 5 13 7 1 2 3 2 1 3 3 4 4 6 3 3 2 3 4 5 7 22 12 9 46 75 17 5 6 6 2 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 87 86 s 1H | 60 60 s 1H | 44 43 dd 1H J 69 75 | 35 34 m 1H | 33 33 dt 1H J 66 129 | 20 19 m 1H | 19 17 m 1H | 17 16 m 1H | 16 15 m 1H | 16 15 m 4H | 15 14 s 8H | 14 13 s 8H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCOC(=O)C(CN1C(=O)c2c(F)ccc(F)c2C1=O)C1(C)OCCO1
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ir: 13 6 7 5 5 6 5 6 7 6 5 5 6 6 4 5 5 5 4 6 7 5 5 4 4 4 5 5 5 5 4 5 4 4 4 5 5 5 7 10 6 7 9 9 20 10 5 5 5 5 5 5 5 9 20 12 8 5 5 5 6 6 5 5 5 5 5 5 6 6 5 5 5 5 5 6 6 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 5 5 5 5 5 5 6 7 7 7 8 6 6 6 7 8 8 6 6 7 13 6 6 6 9 11 7 8 8 5 7 10 8 7 5 6 5 5 5 7 5 4 5 5 4 5 8 9 49 15 5 5 3 4 6 11 0 4 100 1 11 6 2 4 7 5 2 4 6 4 3 4 6 4 3 4 5 4 3 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 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 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 4 4 5 5 5 4 5 5 5 5 5 6 7 7 6 9 7 6 10 14 9 4 5 5 5 4 5 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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: 75 74 dd 2H J 66 85 | 49 48 dd 1H J 76 153 | 47 46 dd 1H J 77 154 | 42 41 p 2H J 63 | 40 39 m 2H | 39 38 m 2H | 34 33 tq 1H J 15 77 | 14 14 d 3H J 14 | 13 12 t 3H J 63
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1
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ir: 2 3 3 2 1 1 2 1 2 2 8 2 3 5 0 1 1 1 0 0 1 1 0 2 2 3 4 6 12 14 13 14 24 11 8 4 1 4 2 1 4 47 17 7 2 4 3 5 14 9 6 0 3 6 9 16 15 5 4 3 3 3 2 2 1 1 0 0 1 1 2 1 0 1 0 2 1 1 1 0 1 1 1 3 1 0 0 1 1 1 1 1 1 2 2 1 1 2 4 3 6 2 3 10 6 2 2 1 1 5 4 1 0 0 0 0 0 0 2 4 3 2 2 1 1 2 3 3 2 3 5 2 2 2 1 3 7 26 3 2 2 7 22 7 4 5 3 9 8 26 16 15 28 100 15 8 3 2 2 3 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 1 0 0 0 1 1 1 1 1 0 0 1 1 0 0 1 1 0 2 8 9 4 18 43 37 7 1 1 2 3 1 1 1 1 1 0 1 1 0 1 1 1 1 1 4 2 4 20 55 9 3 1 1 2 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 78 77 ddd 1H J 16 40 90 | 77 76 m 5H | 76 75 s 1H | 75 75 dddd 1H J 17 40 79 86 | 73 73 td 1H J 14 89 | 72 71 ddd 1H J 14 79 102 | 15 14 s 8H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)NNC(C)c1ccc2nc(C)ccc2c1
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ir: 12 4 5 6 5 3 4 4 3 3 2 1 3 4 11 1 3 4 2 5 2 4 5 2 11 26 6 9 8 6 25 24 5 19 16 19 21 7 19 38 8 11 13 3 5 11 23 8 3 3 7 4 20 2 2 29 27 23 4 5 8 1 4 5 5 3 3 17 2 5 11 5 2 8 4 2 1 4 4 1 0 0 1 1 0 0 1 5 6 4 12 2 3 5 5 1 1 3 1 1 1 1 1 1 3 21 4 5 17 5 5 1 2 2 2 3 2 5 6 6 6 12 9 29 42 15 27 20 6 5 4 7 14 3 6 5 18 5 4 2 2 2 1 1 9 23 3 7 15 72 19 9 38 3 5 49 5 15 1 0 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 1 1 0 0 0 0 0 0 0 1 1 1 2 0 0 1 1 1 1 1 2 2 2 2 3 9 9 12 36 22 16 4 2 3 2 1 2 1 2 1 2 2 4 3 3 8 8 31 100 10 2 4 5 23 3 2 2 2 3 4 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 dd 1H J 21 78 | 80 79 d 1H J 84 | 78 78 m 1H | 75 75 m 1H | 73 73 dt 1H J 8 78 | 69 69 d 1H J 66 | 44 43 tt 1H J 49 60 | 43 42 dd 1H J 51 66 | 38 38 s 2H | 27 27 d 3H J 7 | 15 15 d 3H J 53
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCCCc1nc(C)c(-c2c(C)noc2C)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
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ir: 1 3 3 3 2 7 4 5 3 4 6 5 3 10 11 4 11 7 6 12 5 6 6 9 13 19 5 3 3 5 8 11 8 4 4 6 6 28 4 5 20 55 19 21 17 10 10 15 44 18 6 12 8 6 6 3 11 30 14 2 4 6 3 1 4 7 6 8 15 12 7 7 13 4 4 2 7 7 2 2 4 3 4 4 4 5 2 1 15 16 4 2 4 3 2 2 4 6 7 4 5 4 3 3 4 4 2 5 8 6 4 7 3 6 7 7 13 5 4 9 8 4 5 4 8 6 2 8 10 5 3 15 9 3 3 13 21 17 12 26 11 12 6 63 33 7 14 59 11 9 5 3 5 57 71 7 4 3 3 3 22 0 2 4 3 1 2 3 3 2 3 4 2 1 3 3 2 1 3 3 2 1 7 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 5 4 3 4 4 3 7 5 4 3 6 11 7 11 18 6 40 100 30 12 9 6 3 4 3 3 3 3 4 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3; 1HNMR: 78 77 ddd 2H J 14 69 88 | 76 76 m 2H | 76 75 td 1H J 15 76 | 75 75 m 3H | 51 51 t 2H J 8 | 29 28 t 2H J 78 | 27 27 s 2H | 25 25 d 6H J 18 | 17 16 tt 2H J 65 78 | 14 13 m 2H | 9 9 t 3H J 74
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCOC(=O)c1cc(=O)cc(-c2ccc(OC)cc2)o1
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ir: 6 6 5 7 7 3 1 4 10 20 5 9 5 6 9 8 7 3 1 6 6 4 2 12 12 7 2 4 4 1 1 4 6 4 4 4 3 1 2 6 12 1 2 4 3 1 3 5 2 0 8 11 5 3 15 40 19 8 8 11 4 3 6 18 11 8 40 42 70 63 7 7 3 7 7 10 3 2 4 4 1 1 3 3 1 2 6 4 5 5 4 4 1 2 4 3 0 1 4 3 0 2 4 3 0 2 6 3 0 2 6 4 3 9 8 5 1 7 15 18 21 17 7 6 7 6 4 3 2 4 5 31 14 6 10 6 2 3 3 1 1 3 3 2 3 3 7 75 24 15 7 4 5 8 4 1 2 4 3 1 3 14 14 2 12 19 6 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 0 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 3 4 3 1 3 4 3 2 4 20 9 10 37 100 37 22 41 10 5 2 3 3 2 1 3 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 78 77 m 2H | 70 69 m 3H | 67 67 d 1H J 7 | 42 41 q 2H J 71 | 38 38 s 2H | 13 12 t 3H J 71
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(O)C=Cc1cc2c(cc1Br)OCO2
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ir: 1 1 2 3 1 1 1 2 3 1 1 1 1 2 3 1 0 2 3 0 12 21 8 2 2 1 1 2 2 1 1 1 1 1 2 5 2 3 1 1 1 1 1 1 1 1 1 5 7 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 5 4 4 10 4 2 1 2 1 1 1 1 1 2 48 2 1 1 1 1 4 2 2 1 1 1 1 1 1 1 1 1 1 4 6 1 1 1 1 1 1 1 1 1 1 1 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 2 2 1 1 1 1 1 1 2 4 2 9 2 1 2 3 1 1 3 1 1 1 1 1 1 1 4 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 6 15 5 13 8 2 2 1 1 1 2 3 87 100 6 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 98 98 s 1H | 77 77 d 1H J 166 | 71 71 d 2H J 77 | 65 64 d 1H J 167 | 60 59 s 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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C=CCC(CO)C(O)c1cccnc1
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ir: 2 2 3 7 3 7 5 4 2 8 13 16 41 36 19 10 42 17 32 3 7 4 3 3 4 3 7 4 5 11 6 9 8 11 25 6 2 4 2 4 4 1 2 2 1 2 1 1 1 3 1 1 2 2 2 1 6 5 7 6 3 3 4 3 5 5 4 1 7 5 4 9 12 6 2 1 3 4 1 3 8 5 4 2 6 5 6 5 9 30 20 31 100 80 19 11 5 2 9 4 3 2 3 4 3 2 5 8 3 5 2 7 16 3 2 2 8 7 0 5 9 8 4 3 4 7 4 9 7 4 7 2 1 1 2 1 2 8 10 13 12 2 2 1 1 2 1 1 1 0 1 5 7 30 17 1 3 5 3 14 4 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 2 1 6 12 9 8 13 7 10 16 18 27 6 11 53 59 29 13 30 33 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 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; 1HNMR: 86 85 m 2H | 77 77 dtd 1H J 7 19 82 | 74 73 dd 1H J 48 82 | 58 56 ddtd 1H J 21 82 112 164 | 51 51 ddt 1H J 12 23 165 | 50 49 m 1H | 49 49 m 1H | 38 37 ddd 1H J 49 66 115 | 36 35 ddd 1H J 48 64 114 | 33 32 d 1H J 49 | 30 29 t 1H J 49 | 24 23 dtt 1H J 14 83 139 | 23 21 m 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(OCc1ccccc1)N1CCC(O)(C(F)(F)F)CC1c1ccc(F)c(F)c1
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ir: 4 4 2 16 1 10 6 5 8 3 4 4 3 2 1 1 7 3 1 1 2 1 0 9 5 2 1 2 2 6 5 6 4 2 2 4 2 1 8 9 42 2 3 1 2 1 1 2 1 1 1 1 1 5 6 22 13 2 3 3 2 1 8 6 1 1 5 13 5 6 2 2 2 1 1 1 3 4 13 2 3 8 10 7 2 4 7 47 24 37 3 16 18 4 13 14 10 34 6 9 8 8 3 4 4 43 7 3 1 1 1 1 3 5 9 10 8 10 9 4 9 5 4 4 4 2 2 4 6 6 3 1 2 1 1 38 5 13 9 4 2 14 7 16 2 2 1 1 2 23 13 14 3 1 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 2 3 2 4 3 5 16 9 11 100 53 21 8 3 2 2 3 15 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 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 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 73 d 4H J 43 | 73 73 m 1H | 73 72 m 2H | 71 70 m 1H | 51 51 s 2H | 50 49 m 1H | 45 44 q 1H J 34 | 39 38 ddd 1H J 27 55 125 | 36 35 ddd 1H J 27 55 125 | 27 26 ddq 1H J 24 95 129 | 24 23 ddq 1H J 26 97 131 | 23 22 ddp 1H J 25 52 131 | 21 20 dtt 1H J 25 52 130
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C1CCc2c(-c3ccccc3Cl)cc(OC3CCNC3)cc2N1c1c(Cl)cccc1Cl
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ir: 0 1 1 1 2 2 2 3 0 2 1 1 2 7 2 2 5 3 5 3 3 2 2 1 2 1 3 2 2 1 2 1 4 1 4 2 5 7 6 11 11 7 7 36 3 3 14 40 4 3 2 1 1 1 2 3 4 4 4 3 8 4 6 5 4 7 19 30 15 12 6 4 4 2 1 4 3 1 1 1 2 1 1 1 5 1 2 5 1 1 8 7 1 1 1 2 4 3 1 1 1 2 11 3 2 4 1 9 6 25 8 4 6 7 14 3 4 3 1 5 2 3 2 11 10 3 3 5 3 1 0 1 1 1 0 3 16 8 5 4 2 4 11 2 4 1 3 36 3 2 9 1 1 1 1 17 1 1 1 4 2 2 3 3 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 3 2 3 2 2 1 2 3 3 8 17 3 13 100 16 2 3 2 1 1 1 1 1 1 1 0 1 1 1 1 2 8 11 18 4 2 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 dd 1H J 13 75 | 75 74 m 2H | 74 74 d 2H J 54 | 74 73 ddd 1H J 13 72 81 | 73 72 m 1H | 70 70 d 1H J 22 | 69 69 d 1H J 22 | 47 46 tt 1H J 19 38 | 32 32 m 1H | 31 30 m 3H | 30 29 m 2H | 27 26 dd 2H J 61 72 | 24 23 tt 1H J 28 38 | 22 22 dtd 1H J 24 40 137 | 20 19 dtd 1H J 23 39 137
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COc1cc2nccc(Nc3n[nH]c4ncc(F)cc34)c2cc1S(=O)(=O)C(C)(C)C
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ir: 7 5 8 9 9 37 6 8 2 11 9 17 21 4 10 66 34 15 6 4 11 10 3 5 10 5 13 14 17 5 3 9 6 11 9 5 3 2 8 45 100 15 13 13 7 7 13 8 6 4 65 16 5 3 3 12 2 4 4 10 6 24 5 11 11 76 12 12 51 2 9 52 29 16 8 7 2 3 5 6 8 2 5 26 80 6 5 9 6 9 3 10 30 5 9 12 12 10 6 7 34 19 34 10 17 4 0 2 5 2 1 3 6 6 24 7 6 13 16 10 9 4 5 4 5 2 2 3 4 1 1 3 3 2 4 19 4 4 2 18 10 27 6 8 16 6 2 3 6 5 8 76 5 5 20 3 13 46 6 7 7 16 85 15 3 4 3 20 37 7 3 0 2 3 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 2 2 1 2 1 2 2 2 2 3 3 3 1 2 2 2 1 2 3 3 2 5 5 11 7 14 12 46 9 5 3 3 3 2 1 3 3 3 2 2 2 2 2 2 3 3 3 6 16 21 36 41 45 73 22 10 3 2 3 4 2 2 1 3 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 s 1H | 88 88 s 1H | 86 85 d 1H J 42 | 83 82 m 3H | 76 76 s 1H | 70 70 d 1H J 42 | 38 37 s 3H | 13 12 s 9H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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[N-]=[N+]=NCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
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ir: 4 3 3 3 5 3 6 12 8 4 9 9 18 31 13 15 8 7 8 5 5 4 3 6 5 5 3 4 3 2 3 6 24 7 7 4 5 9 7 2 3 4 3 2 3 3 3 3 4 6 4 7 6 2 5 9 3 3 3 3 2 2 3 3 4 5 7 4 5 3 4 4 5 7 4 3 4 5 3 4 3 4 4 4 3 2 2 2 4 3 3 4 3 2 3 3 3 3 3 3 11 9 4 6 11 3 3 3 3 7 9 4 3 3 3 3 2 3 3 2 2 3 9 11 8 3 6 3 3 17 11 4 6 3 3 12 5 2 9 23 2 5 16 4 3 4 3 2 8 12 4 8 4 19 15 100 6 0 2 4 3 7 2 4 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 3 3 3 2 2 3 3 3 3 5 5 19 9 3 3 2 2 3 2 3 3 3 3 2 3 3 3 3 3 3 4 4 10 6 20 16 31 12 5 4 11 3 3 3 3 3 3 3 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 95 94 t 1H J 46 | 77 77 dd 1H J 21 32 | 73 73 ddd 1H J 22 37 84 | 70 70 dd 1H J 83 102 | 35 34 td 2H J 46 59 | 33 32 t 2H J 56 | 21 20 p 2H J 58
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Cc1cc2c(=O)[nH]ccc2n1Cc1ccccc1-c1ccccc1
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ir: 0 1 2 1 0 3 5 2 0 1 2 5 0 3 3 3 6 1 1 2 1 5 2 1 1 1 1 1 1 2 11 8 2 2 2 1 5 16 3 6 9 25 17 5 4 2 3 2 5 82 2 2 1 2 1 1 1 1 1 0 1 1 1 1 1 1 2 1 6 3 1 3 5 7 22 5 5 6 2 1 1 2 3 1 1 5 2 1 2 7 3 1 1 1 1 1 1 3 1 1 1 1 1 1 2 4 0 1 2 1 0 1 2 2 2 2 5 3 1 3 3 2 0 1 2 2 1 2 3 3 22 2 2 3 14 5 20 8 2 3 5 27 1 6 100 5 7 10 4 5 5 3 1 1 2 4 1 2 8 4 3 13 4 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 4 3 4 20 45 30 14 10 13 3 2 1 1 1 2 1 1 1 1 1 2 2 2 1 1 2 2 15 15 16 4 2 1 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 75 dd 1H J 10 76 | 74 73 m 8H | 73 72 m 2H | 67 66 d 1H J 69 | 61 60 d 1H J 7 | 55 55 s 2H | 22 22 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)C1(c2ncnc3ccccc23)CCN(C(=O)OC(C)(C)C)CC1
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ir: 5 6 4 9 8 7 12 5 17 12 3 24 19 5 4 1 0 6 2 3 2 2 6 6 1 2 2 1 3 37 6 1 2 2 2 2 2 2 1 1 3 3 4 4 35 7 5 1 2 0 42 18 4 3 2 8 6 3 5 6 2 3 4 4 4 2 2 3 2 5 2 1 1 1 4 5 4 2 8 3 2 2 6 16 4 9 4 15 2 2 1 1 2 2 2 2 4 7 10 11 5 3 3 2 1 3 2 2 2 6 10 4 4 6 15 18 8 25 22 17 17 10 9 7 8 20 6 5 7 6 5 4 2 2 6 3 6 6 7 5 5 4 48 11 3 34 6 3 16 6 11 30 5 2 2 10 21 100 7 2 2 2 1 2 3 40 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 4 3 3 3 3 3 3 2 6 4 32 16 8 10 8 8 6 13 7 1 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 | 82 81 dd 1H J 14 80 | 81 80 dd 1H J 13 89 | 78 77 ddd 1H J 13 69 81 | 76 75 ddd 1H J 13 69 84 | 39 38 ddd 2H J 42 70 126 | 37 37 s 3H | 36 35 ddd 2H J 42 70 126 | 27 26 ddd 2H J 43 70 146 | 25 24 ddd 2H J 44 70 146 | 15 14 s 8H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CS(=O)(=O)OC(CC#N)CN1CCC2(CC1)OCCO2
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ir: 5 3 1 2 3 8 1 4 1 4 1 1 2 1 0 1 1 1 2 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 3 1 1 0 0 1 1 0 1 2 1 2 2 1 1 0 1 2 4 0 1 2 2 22 7 4 1 6 1 1 1 4 2 2 3 2 5 16 3 2 2 2 1 1 2 4 2 6 2 4 3 3 6 15 100 7 0 0 2 2 0 1 2 1 1 4 3 4 10 3 2 3 4 1 1 1 1 1 1 1 0 3 3 1 1 3 4 4 5 3 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 3 1 1 1 1 1 2 1 5 15 3 2 1 2 1 1 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 0 0 0 0 0 0 0 0 0; 1HNMR: 48 48 p 1H J 57 | 39 39 s 3H | 30 30 s 3H | 30 28 m 5H | 28 27 m 3H | 27 26 dd 1H J 58 100 | 19 19 t 4H J 62
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(Nc1cccc(Cl)c1)c1cn2cc(Br)sc2n1
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ir: 9 13 13 26 8 7 9 6 3 3 2 4 6 11 4 8 8 6 15 16 4 5 3 5 7 5 3 2 4 3 14 13 28 8 2 4 3 9 3 4 3 1 1 3 2 2 8 32 14 0 2 4 2 0 1 2 2 3 26 7 2 1 1 2 1 1 4 15 16 10 15 24 2 4 6 14 6 6 19 44 9 17 25 7 2 5 5 28 17 2 1 2 3 4 6 6 6 7 10 6 2 4 4 8 61 11 6 4 1 3 13 14 2 1 12 15 8 3 4 11 5 7 7 11 6 5 8 10 4 4 9 10 1 3 2 1 1 2 3 5 21 4 2 2 5 3 13 28 29 11 9 19 9 4 17 6 4 2 1 2 17 2 2 2 1 1 1 1 18 22 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 5 3 9 17 100 36 35 20 5 2 3 3 2 2 1 1 2 2 1 1 1 1 1 1 3 3 6 12 22 24 8 4 4 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 82 82 s 1H | 78 77 t 1H J 22 | 77 77 s 1H | 75 74 ddd 1H J 13 22 81 | 73 73 t 1H J 79 | 72 71 ddd 1H J 12 22 77
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CS(=O)(=O)c1ccc(NC2(C#N)CCC2)cc1
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ir: 3 5 19 3 4 2 0 2 10 7 1 7 3 4 5 5 3 2 2 9 9 2 1 3 3 1 2 2 3 1 1 3 7 1 2 10 9 2 5 4 3 2 2 3 3 1 2 4 2 2 2 3 2 0 4 12 9 7 9 4 11 3 3 7 6 20 6 4 2 1 3 4 2 1 2 7 4 3 6 16 6 12 12 9 24 70 84 9 8 6 5 3 4 5 5 4 3 4 8 10 3 3 5 3 6 12 6 4 3 12 14 2 1 2 3 2 2 2 15 12 4 4 7 5 10 7 4 2 1 2 3 1 1 2 3 1 1 2 3 2 10 4 3 1 2 5 14 21 3 11 4 2 3 3 3 1 2 3 3 1 6 5 4 2 5 7 6 9 20 12 24 18 6 4 4 3 3 6 3 2 3 3 2 1 2 2 2 2 3 3 2 1 2 2 2 1 2 2 2 2 2 2 1 2 3 2 1 2 2 2 2 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 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 3 7 3 2 1 2 2 2 2 2 3 2 2 9 10 4 7 43 27 11 12 5 5 4 2 4 7 29 8 13 100 23 5 3 3 2 2 4 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 78 77 m 2H | 70 69 m 2H | 50 50 s 1H | 33 32 s 2H | 24 23 dt 2H J 60 121 | 21 21 dt 2H J 61 121 | 18 17 pd 2H J 16 61
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COc1cccc(C2=NNC(=O)C2(C)C)c1
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ir: 1 2 2 3 3 10 14 43 27 9 2 4 5 3 2 3 4 3 2 1 2 2 3 2 3 5 3 2 1 8 10 62 72 7 2 1 2 1 1 1 1 2 2 2 1 0 22 10 13 3 2 2 4 1 1 1 1 2 2 2 2 5 8 7 13 6 7 7 2 3 3 4 3 2 1 1 1 1 2 3 6 4 2 4 6 3 2 2 3 12 12 5 5 2 8 15 5 2 2 3 10 14 4 1 1 1 2 5 1 1 1 0 1 1 1 11 13 5 3 7 9 4 3 3 4 4 15 10 7 3 5 3 9 10 5 13 2 3 2 4 12 5 9 27 13 4 1 1 1 0 2 2 1 2 2 8 18 100 13 0 1 3 4 2 2 1 1 0 1 1 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 2 3 3 17 7 13 56 56 15 11 6 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 5 7 9 37 32 25 58 35 4 3 2 1 2 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 74 m 3H | 70 69 m 3H | 38 38 s 3H | 14 13 s 6H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(CC(O)CN3CCOCC3)CC1)O2
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ir: 29 39 33 48 38 31 25 40 34 34 30 21 31 34 25 19 30 19 22 13 28 44 63 64 37 12 11 14 20 9 25 13 8 8 13 11 9 9 8 11 14 15 32 81 17 8 10 17 12 22 15 17 24 11 14 10 17 14 17 9 10 10 9 9 21 19 18 21 28 20 12 11 11 16 13 9 13 12 10 14 30 48 66 100 27 84 65 94 56 59 33 24 15 16 17 23 43 15 17 31 40 17 17 10 8 13 11 8 9 7 11 11 4 38 0 16 12 16 61 12 12 13 13 21 11 10 23 13 37 30 10 11 16 16 28 11 11 14 30 27 6 8 5 7 6 5 7 12 34 34 32 9 7 9 8 5 8 6 5 4 6 7 5 5 5 6 5 4 5 6 5 4 5 6 5 5 5 6 5 4 5 6 5 5 5 6 5 4 5 6 5 4 5 6 5 5 6 6 5 5 6 5 5 5 6 6 5 5 6 5 4 5 6 5 4 5 6 6 5 5 6 5 5 5 6 5 4 5 6 5 5 5 6 5 5 5 6 5 4 6 6 5 5 5 6 5 5 5 7 4 6 6 5 6 5 6 6 5 5 6 6 5 5 6 5 5 5 6 7 5 6 7 8 7 10 7 12 7 12 14 8 9 7 18 29 15 34 83 41 15 8 7 10 9 26 82 26 10 6 5 6 5 6 6 5 5 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 4 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 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5; 1HNMR: 81 80 dd 1H J 13 81 | 78 77 m 2H | 76 75 td 1H J 14 78 | 40 39 dp 1H J 57 66 | 37 36 t 4H J 44 | 36 35 d 1H J 66 | 33 32 s 2H | 30 29 ddd 2H J 38 65 123 | 29 28 ddd 2H J 22 58 117 | 28 27 m 4H | 27 25 m 4H | 22 21 ddd 2H J 38 66 132 | 19 19 ddd 2H J 37 64 132
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(COCC(OC)c1ccc(C)cc1)c1ccc(C)cc1
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ir: 1 1 1 1 4 4 1 1 1 5 6 2 1 2 24 8 2 3 6 5 10 3 1 0 0 1 1 0 0 1 1 1 4 5 3 1 1 1 2 1 1 1 1 1 1 1 3 2 4 5 4 18 22 100 30 8 2 3 2 2 3 4 17 19 7 5 8 25 51 9 3 7 3 3 3 2 2 1 2 4 7 3 1 1 1 1 2 6 3 1 2 1 3 8 45 6 2 2 2 2 2 1 0 1 1 1 1 1 1 1 1 1 2 1 3 5 4 4 2 3 4 4 7 5 5 3 12 5 4 2 5 3 1 1 1 1 1 1 0 1 1 1 1 1 2 3 4 15 23 11 5 2 9 2 0 1 2 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 2 2 2 1 2 2 2 2 2 3 5 7 5 10 13 49 62 44 8 8 6 3 3 3 2 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 72 72 m 4H | 72 71 m 4H | 46 45 m 2H | 39 39 dd 2H J 51 121 | 37 36 dd 2H J 50 120 | 33 32 d 6H J 16 | 23 23 d 6H J 10
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Cc1cc(COC2=NS(=O)(=O)c3ccccc32)sn1
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ir: 9 8 6 23 4 7 15 26 0 9 4 21 22 5 3 5 2 2 2 2 2 2 2 3 5 5 3 3 2 2 1 2 3 2 2 3 7 4 8 4 3 13 10 4 5 2 2 3 3 2 6 70 7 3 4 2 3 3 3 3 4 38 7 3 12 3 5 5 8 4 4 9 8 28 8 10 3 7 100 21 19 17 42 6 3 13 43 14 3 10 5 6 19 8 4 2 3 3 3 3 2 2 2 2 3 3 9 34 3 2 2 2 3 5 3 11 6 3 7 28 7 9 5 3 3 3 6 5 9 18 8 4 2 3 3 2 1 10 17 14 3 2 2 3 3 2 3 2 2 5 3 2 2 4 19 6 2 3 2 2 2 2 3 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 3 4 4 2 2 2 3 3 3 5 6 11 19 40 33 12 14 7 5 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 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 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 81 81 dd 1H J 16 73 | 79 79 dd 1H J 14 79 | 77 77 td 1H J 16 77 | 76 75 td 1H J 14 73 | 69 68 d 1H J 10 | 55 55 d 2H J 10 | 24 24 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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OC(CNCc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1
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ir: 9 9 4 10 10 10 16 7 11 8 4 6 4 11 3 2 1 4 3 3 7 2 2 3 4 5 13 3 3 3 2 2 2 0 8 2 4 8 100 27 14 22 14 5 4 8 13 9 5 7 4 1 4 13 46 14 8 9 12 17 11 17 42 20 11 13 3 2 3 6 11 3 17 11 3 1 14 4 6 2 3 12 12 17 19 17 4 12 7 26 42 39 6 12 5 5 4 3 5 4 6 3 1 2 3 8 5 2 2 5 2 10 11 5 2 19 15 40 11 12 7 4 6 6 5 8 12 8 14 13 7 12 12 10 13 18 49 16 13 6 3 2 4 2 2 1 5 3 20 4 1 2 4 4 11 6 30 21 3 1 2 1 1 1 1 1 1 1 0 0 1 1 1 0 1 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 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 1 1 0 1 0 1 1 1 1 1 1 1 1 0 1 1 1 5 1 1 1 3 1 3 4 8 5 10 81 34 22 8 7 15 30 30 8 4 3 3 3 2 2 1 1 2 5 15 45 19 16 4 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 85 85 ddd 3H J 18 41 60 | 77 76 td 2H J 17 76 | 77 76 td 1H J 17 75 | 76 75 dq 2H J 11 79 | 73 73 dq 1H J 10 77 | 72 72 ddd 3H J 15 43 76 | 42 41 m 2H | 41 40 m 1H | 39 39 d 1H J 59 | 39 38 m 1H | 39 38 dd 2H J 8 137 | 38 38 dd 2H J 7 137 | 31 30 ddd 1H J 49 73 130 | 30 29 dd 1H J 47 126 | 29 28 ddd 1H J 49 74 132 | 28 27 dd 1H J 47 127
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(O)[C@H](Cc1ccccc1)NC(=O)N(CCS)CCc1ccccc1
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ir: 2 2 3 2 2 2 5 3 2 2 2 1 1 4 2 2 0 2 3 1 2 3 2 3 1 3 6 3 2 3 5 12 3 2 2 1 2 9 9 9 24 13 14 7 14 14 14 15 21 13 5 3 6 4 3 2 2 4 2 0 1 2 1 0 3 2 1 1 3 5 2 2 2 2 1 0 2 2 5 1 2 2 1 1 2 5 3 1 3 17 17 3 4 2 2 1 2 3 6 2 2 1 2 2 3 18 1 2 4 6 19 2 4 2 2 2 2 2 2 4 9 22 12 4 2 4 1 2 2 2 3 2 2 3 2 9 3 1 1 2 2 1 7 39 7 5 12 27 4 2 1 5 86 2 2 2 2 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 2 3 1 2 5 2 1 2 5 3 4 12 14 8 100 26 89 80 17 7 3 3 1 2 2 1 1 1 1 1 1 1 2 2 3 4 3 3 2 8 14 2 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 89 88 s 1H | 75 75 d 1H J 86 | 73 72 m 10H | 42 41 dt 1H J 70 86 | 35 33 dt 4H J 61 195 | 31 30 ddt 1H J 9 71 141 | 29 28 m 3H | 27 27 dt 2H J 60 74 | 16 15 t 1H J 73
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)C1=CC2CN(C(=O)OC(C)(C)C)CC2C1
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ir: 7 4 6 4 33 17 5 6 4 8 44 57 12 100 29 6 3 3 3 4 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 3 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 9 5 6 2 3 4 2 2 2 2 1 2 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 1 2 2 2 2 2 3 11 32 25 7 4 7 13 7 6 2 3 0 12 5 10 7 7 10 9 12 6 14 10 44 7 5 4 5 8 8 6 5 12 11 4 2 2 1 1 1 1 1 1 1 2 4 17 28 5 39 81 11 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 2 2 2 3 2 3 3 2 4 9 6 13 21 15 10 6 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 66 65 ddt 1H J 10 18 58 | 39 38 m 1H | 38 37 m 4H | 36 36 m 1H | 35 34 dd 1H J 28 114 | 29 28 ttd 1H J 11 22 57 | 26 25 m 2H | 23 22 m 1H | 15 14 s 8H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)OC)OCC3=O
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ir: 4 3 1 2 2 2 1 1 2 6 5 2 1 3 3 3 2 6 11 2 0 2 1 2 6 2 1 4 7 3 3 6 1 2 12 17 3 3 2 4 3 1 1 1 3 5 6 10 10 2 3 2 1 1 1 1 1 5 10 1 1 2 2 0 1 2 3 5 2 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 2 2 1 2 1 2 2 7 3 4 10 5 2 2 3 2 1 1 2 1 1 1 1 1 4 3 8 13 3 6 4 4 3 4 6 3 1 4 6 2 3 6 5 2 2 3 5 18 7 2 4 5 3 12 100 12 3 6 2 2 2 1 7 1 1 4 2 1 11 3 3 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 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 1 1 2 3 2 3 2 2 1 2 2 3 8 7 6 3 6 14 3 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 21 13 4 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 89 89 s 1H | 80 79 dd 1H J 12 78 | 72 71 t 1H J 77 | 71 70 dq 1H J 9 75 | 50 50 d 1H J 145 | 49 48 d 1H J 145 | 36 36 d 1H J 174 | 36 36 s 3H | 34 33 d 1H J 174 | 29 29 qd 2H J 9 73 | 26 25 dq 1H J 79 137 | 22 21 dq 1H J 80 139 | 13 13 t 3H J 72 | 11 10 t 3H J 80
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC1(C)ON=C(c2ccc(N)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)C1=O
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ir: 2 6 6 6 13 17 30 11 11 7 6 6 3 5 6 7 3 4 5 3 3 4 3 2 3 6 5 2 2 3 4 4 6 5 12 7 3 4 5 3 5 5 10 6 5 5 7 20 28 7 4 0 4 9 28 6 12 30 10 2 2 3 2 1 2 4 3 5 7 4 3 2 5 4 3 3 4 11 4 2 4 4 2 1 2 2 1 3 5 6 2 3 4 3 3 4 3 3 6 4 4 3 4 11 5 4 2 3 5 5 2 2 3 2 1 2 4 3 3 3 4 2 1 5 5 4 6 13 4 2 3 4 11 3 3 4 4 2 2 4 4 6 8 4 2 2 2 4 3 5 8 23 17 27 17 36 52 100 8 1 2 7 9 2 3 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 2 2 2 3 2 2 3 3 4 4 6 10 18 41 39 14 6 2 2 3 2 2 2 2 2 1 2 2 2 2 2 13 15 2 3 4 11 29 7 3 2 2 3 28 36 6 3 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2; 1HNMR: 90 90 s 1H | 79 78 d 1H J 15 | 77 77 m 3H | 76 76 m 2H | 76 75 tt 1H J 51 77 | 72 71 m 2H | 71 70 d 1H J 81 | 48 48 s 2H | 15 15 s 5H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(CC(=O)c1ccc(Cl)s1)C(=O)O
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ir: 1 1 1 1 3 3 4 2 2 2 6 5 4 7 5 3 6 5 8 12 24 40 4 13 7 3 3 4 5 2 1 2 2 2 7 2 2 1 2 3 3 4 2 3 1 1 1 1 1 1 1 2 1 1 4 4 3 2 2 10 5 7 3 2 1 1 1 1 1 2 4 4 5 2 3 4 5 11 27 39 13 5 3 5 3 2 2 4 2 1 2 1 1 2 2 3 4 1 2 2 1 2 1 2 2 6 3 8 5 1 1 1 3 3 3 3 2 3 3 7 6 8 7 5 1 1 2 3 4 3 3 3 2 3 4 3 3 2 2 4 6 30 17 100 0 5 4 2 2 23 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 3 5 2 3 3 6 3 2 3 3 18 9 1 1 1 1 2 7 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 75 75 d 1H J 71 | 70 70 d 1H J 71 | 35 34 dd 1H J 76 158 | 33 32 dd 1H J 76 158 | 29 28 h 1H J 77 | 12 12 d 3H J 77
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCNC1(c2ccccc2Cl)C(=O)N(Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(Cl)cc21
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ir: 3 6 4 4 3 12 5 3 5 8 4 8 6 7 11 8 5 3 2 2 1 4 7 8 3 4 3 3 2 5 3 2 4 7 5 6 5 16 15 23 77 15 65 32 28 65 28 7 11 4 8 5 4 10 39 34 30 18 28 12 9 7 16 15 5 4 7 10 9 0 4 3 17 10 4 5 4 14 2 1 4 6 3 2 4 8 11 4 15 15 12 5 3 2 1 2 2 4 3 10 10 3 2 6 3 3 2 3 4 8 8 12 32 30 5 8 36 59 57 30 13 28 18 20 13 28 11 11 5 11 10 9 11 7 14 3 7 25 4 3 10 9 16 82 45 8 3 5 19 100 25 16 19 2 2 4 2 0 1 2 3 6 1 2 2 0 1 2 1 1 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 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 2 1 1 1 2 2 1 1 3 4 3 3 3 3 3 3 2 2 1 4 4 6 5 54 16 37 47 40 45 10 5 5 3 3 3 2 3 2 1 2 2 1 3 3 3 1 4 93 26 8 6 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; 1HNMR: 80 79 m 2H | 76 75 d 1H J 22 | 74 74 ddd 2H J 16 40 69 | 74 73 m 5H | 73 72 dd 1H J 21 83 | 71 71 d 1H J 84 | 53 52 m 2H | 39 38 t 1H J 47 | 31 30 dqd 1H J 46 60 146 | 29 28 dqd 1H J 46 59 146 | 16 16 s 7H | 13 12 t 3H J 59
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C)(C)OC(=O)N[C@H]1C[C@H](N)C1
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ir: 10 8 2 2 3 2 1 1 2 6 3 1 2 2 1 1 0 1 1 1 0 1 1 0 0 3 3 3 18 57 7 6 4 1 1 3 2 7 1 1 1 1 1 0 1 1 2 6 1 3 13 6 2 2 3 7 13 11 25 15 10 14 8 2 1 1 3 10 15 2 2 2 3 15 1 2 1 1 1 1 11 2 4 4 9 8 4 3 2 1 1 1 1 1 9 5 2 2 3 4 3 2 2 3 10 1 1 1 1 1 4 1 1 1 1 1 1 1 2 4 3 2 5 2 3 4 1 6 6 12 13 33 13 9 28 18 13 40 10 4 5 2 2 2 2 3 7 7 25 92 100 8 5 0 1 2 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 4 4 1 2 9 5 8 7 4 6 1 1 1 1 0 1 1 1 0 1 1 1 1 6 9 21 9 9 4 4 5 5 57 20 47 58 9 5 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 49 48 d 1H J 82 | 40 39 dp 1H J 68 82 | 31 30 dq 1H J 63 126 | 18 17 m 7H | 14 14 s 8H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cccc(F)c3C(F)(F)F)CC2)nn1
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ir: 4 6 3 3 6 4 4 4 1 3 14 3 3 7 11 7 12 3 3 2 1 2 2 4 2 7 45 10 3 6 4 4 5 5 9 18 22 10 10 28 24 40 14 10 18 14 13 8 7 10 2 3 3 0 38 9 3 5 4 8 5 4 3 1 3 3 8 2 3 4 3 2 8 3 1 1 2 2 2 1 2 6 2 1 2 3 5 11 8 3 1 4 11 8 5 21 6 8 63 11 21 7 14 6 14 51 17 6 5 9 10 9 3 13 5 4 5 5 7 28 32 24 8 5 4 4 4 11 6 4 3 14 89 7 5 20 21 19 3 5 6 3 9 100 57 67 13 8 23 31 5 6 11 8 4 7 70 4 3 4 5 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 2 4 3 1 4 11 7 14 13 6 18 48 23 8 6 8 4 2 2 2 2 2 2 2 2 2 4 2 4 5 6 4 14 11 33 52 30 12 3 2 3 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 81 80 t 1H J 56 | 80 80 d 1H J 75 | 77 77 dd 1H J 13 73 | 75 75 td 1H J 51 72 | 73 72 ddd 1H J 13 72 102 | 72 72 d 1H J 75 | 37 36 m 4H | 36 36 dd 4H J 43 58 | 33 32 dt 2H J 38 55 | 17 16 dt 2H J 38 60 | 13 12 hept 1H J 57 | 6 5 m 2H | 4 3 m 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CNCC[C@@H](Oc1ccccc1Br)c1ccccc1
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ir: 0 2 2 1 3 1 3 1 1 1 0 1 1 1 1 1 3 1 0 0 0 0 0 3 1 2 2 1 1 3 3 8 5 11 10 9 5 15 11 8 39 60 100 58 38 14 6 8 13 5 1 5 3 3 1 2 1 1 2 2 7 0 1 3 1 2 11 4 5 5 4 6 2 7 28 3 4 11 2 4 7 3 2 2 2 8 1 2 1 2 14 1 1 0 1 1 3 2 3 1 3 1 1 1 1 1 2 11 12 15 8 18 1 12 29 6 17 13 22 17 3 4 4 2 2 1 1 1 2 4 5 2 1 3 5 4 30 5 5 24 2 1 5 13 27 4 4 24 11 3 1 1 4 1 1 0 0 3 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 1 1 2 1 1 1 1 1 2 2 5 7 8 16 34 56 28 9 1 2 4 1 1 1 2 2 2 2 1 4 6 5 10 13 46 19 6 6 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 dd 1H J 13 79 | 74 73 d 4H J 49 | 74 73 m 2H | 70 69 m 2H | 56 55 m 1H | 31 29 m 2H | 25 24 m 4H | 23 22 dq 1H J 58 145 | 22 21 dq 1H J 58 145
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCS(=O)(=O)NCC(C)c1ccc(-c2ccsc2)cc1
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ir: 5 19 11 9 2 10 72 40 7 3 2 3 1 7 5 2 2 9 5 2 1 3 1 1 2 3 1 2 2 2 2 2 5 10 38 17 8 16 32 16 12 11 12 32 12 11 12 14 18 11 5 3 5 12 29 38 8 2 3 10 12 4 2 0 7 9 8 44 53 25 14 20 44 28 5 3 3 2 1 1 1 1 1 2 3 9 11 89 72 40 46 15 15 3 2 2 1 4 11 5 5 8 8 15 62 28 32 24 3 29 42 6 7 5 2 7 10 10 6 12 23 12 13 5 6 3 1 3 4 6 6 8 5 2 3 3 2 2 3 3 10 15 3 2 3 2 9 5 3 4 4 2 3 2 4 1 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 1 1 0 1 1 1 0 1 1 0 1 0 1 1 3 2 1 2 3 2 4 10 9 3 4 8 5 7 30 100 89 39 46 10 9 5 4 4 2 1 1 1 2 1 1 1 0 1 1 1 1 0 4 28 37 5 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 dd 1H J 17 54 | 76 75 m 3H | 74 74 dd 1H J 16 53 | 73 72 m 2H | 50 49 t 1H J 71 | 33 32 ddd 1H J 53 71 137 | 32 31 q 2H J 89 | 31 29 m 2H | 14 13 t 3H J 89 | 13 12 d 3H J 66
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COc1ccccc1C(C)Oc1cncc(N2CCNCC2)n1
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ir: 2 2 2 1 1 1 4 2 3 11 3 3 12 10 11 9 8 4 3 5 2 2 3 1 1 2 1 3 1 2 2 1 2 6 2 1 2 24 4 6 3 3 5 19 1 4 2 1 1 2 1 3 12 23 18 33 35 6 11 5 2 2 3 12 21 16 5 3 4 14 7 3 3 3 2 7 4 4 2 3 5 5 5 3 2 2 3 33 9 2 1 10 2 2 4 2 2 3 4 5 6 7 8 8 5 5 16 15 7 100 14 17 16 13 6 16 21 8 4 11 6 3 2 3 3 3 5 7 23 7 14 6 18 15 4 3 3 17 4 3 2 3 3 12 17 1 1 2 2 32 3 2 1 2 1 2 1 1 2 6 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 4 3 1 4 6 11 4 12 96 13 5 2 0 1 2 1 0 1 2 1 0 2 3 2 0 5 6 9 11 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 d 1H J 16 | 76 75 d 1H J 18 | 74 74 ddd 1H J 6 14 77 | 72 72 ddd 1H J 14 74 80 | 72 71 td 1H J 12 76 | 69 69 dd 1H J 12 83 | 60 59 qd 1H J 7 64 | 37 37 s 2H | 36 36 m 4H | 29 29 m 4H | 20 19 p 1H J 33 | 18 18 d 3H J 64
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C)=CCCC(C)=CC(C)O
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ir: 1 0 1 1 0 1 2 1 0 0 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 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 2 6 1 0 0 1 0 1 1 2 2 2 7 2 1 1 0 2 1 1 9 2 3 2 1 2 0 7 5 17 7 3 2 1 2 1 0 1 3 3 1 1 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 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 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 0 1 1 2 2 2 2 1 2 2 3 5 6 6 24 1 1 1 0 1 1 2 4 100 11 1 2 2 1 1 0 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 54 53 ddq 1H J 13 26 59 | 51 50 ddtd 1H J 14 26 83 100 | 45 44 dttd 1H J 9 50 61 71 | 24 24 d 1H J 49 | 22 21 m 1H | 21 21 m 2H | 21 20 m 1H | 17 17 t 3H J 13 | 17 16 hept 3H J 12 | 16 16 hept 3H J 13 | 14 13 dd 3H J 11 62
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC1C(=O)N(CCCN2CC[C@H](C)[C@H](O)C2)CCN1C(=O)/C=C/c1ccc(F)c(Cl)c1
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ir: 7 6 14 8 9 11 4 7 4 3 6 3 4 1 3 2 2 6 5 2 2 1 2 1 5 2 1 1 1 2 12 2 4 8 5 9 3 2 2 4 2 5 5 5 1 2 2 1 1 1 1 1 3 6 21 1 2 3 1 2 1 2 1 3 2 4 4 2 2 3 2 2 2 2 2 2 1 2 3 6 8 9 9 34 22 6 7 30 3 4 2 2 2 4 3 3 3 3 1 3 5 12 5 3 2 3 6 4 1 2 1 1 2 3 1 2 3 8 4 3 3 3 4 2 7 9 2 6 2 4 2 2 2 1 2 3 6 6 2 27 5 1 1 1 2 1 4 100 20 7 3 1 1 2 1 0 1 1 1 1 1 1 1 0 0 1 1 1 2 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 2 1 1 1 1 1 3 2 2 4 8 9 10 30 8 2 1 1 1 2 8 57 11 5 1 1 0 0 1 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 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; 1HNMR: 77 77 m 2H | 75 75 m 1H | 73 72 dd 1H J 82 101 | 65 65 d 1H J 159 | 48 47 q 1H J 67 | 37 36 m 2H | 36 36 ddd 1H J 33 59 115 | 35 34 m 1H | 34 33 m 2H | 33 33 m 2H | 29 28 ddd 1H J 58 84 118 | 28 27 m 2H | 26 25 m 3H | 18 16 m 4H | 16 15 m 1H | 13 13 d 3H J 68 | 10 10 d 3H J 75
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(c1cc(Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)ncn1)c1cccc(F)c1F
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ir: 2 2 9 4 2 3 5 4 3 3 6 13 4 7 3 2 2 4 2 2 1 3 7 2 2 2 2 2 6 2 2 5 4 17 4 12 16 33 6 11 4 3 2 1 2 3 2 2 3 4 2 1 2 8 3 1 2 2 2 2 2 5 5 2 3 8 10 4 2 3 2 2 2 2 4 2 2 2 2 2 2 2 3 3 2 3 3 4 3 2 2 2 2 4 2 5 3 2 1 1 2 2 1 3 10 2 6 10 4 9 3 2 2 2 3 2 2 1 1 2 2 2 2 4 4 2 1 8 19 3 2 2 2 2 5 4 3 2 6 7 5 4 2 2 4 2 2 3 3 2 3 18 3 5 30 17 4 36 6 5 15 4 3 9 100 8 3 0 1 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 1 2 1 2 3 3 2 7 15 18 8 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 4 3 7 17 26 5 3 3 3 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 98 s 1H | 92 91 s 1H | 87 87 d 1H J 16 | 83 83 dd 1H J 22 40 | 78 77 dd 1H J 22 79 | 77 77 ddd 1H J 13 40 86 | 75 74 td 1H J 51 88 | 73 72 m 2H | 72 71 m 4H | 36 36 m 2H | 34 33 m 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Cn1nc(-c2cccnc2)c2c(C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)nc21
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ir: 4 14 3 5 7 4 3 3 3 3 5 4 2 3 7 2 3 4 3 4 5 42 13 7 6 10 14 11 9 7 21 8 27 7 36 6 6 49 10 4 3 22 8 11 4 2 19 6 6 20 40 3 3 4 17 7 8 7 6 6 7 5 4 16 18 39 52 15 36 41 20 5 14 13 12 3 6 10 14 16 33 22 6 2 2 5 25 10 7 2 9 6 11 6 3 2 2 8 40 54 18 5 2 2 4 2 1 1 3 4 6 19 12 20 27 22 22 72 17 27 10 38 32 12 10 16 15 13 11 4 4 4 49 24 10 17 15 2 20 3 22 8 9 4 4 3 2 2 1 6 4 4 12 23 48 9 5 3 6 6 19 11 19 18 64 3 7 4 2 0 2 4 2 0 2 3 1 1 1 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 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 2 2 1 1 2 2 1 2 4 2 1 2 2 5 3 5 5 3 4 3 4 6 7 25 18 53 40 100 27 7 7 4 6 3 3 3 3 2 2 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 91 91 d 1H J 20 | 87 86 dd 1H J 17 48 | 82 82 dt 1H J 18 84 | 79 78 q 1H J 21 | 78 77 m 2H | 75 74 m 2H | 74 73 m 1H | 41 41 s 2H | 37 37 m 6H | 25 25 m 4H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCOC(=O)Cc1cn(-c2ccccc2)c(-c2ccccc2)n1
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ir: 1 1 2 3 1 1 1 1 2 1 1 4 2 1 1 6 5 12 9 5 1 1 1 2 2 7 2 1 2 1 7 9 13 18 26 3 3 1 2 4 1 100 23 0 0 3 2 0 1 2 1 1 4 2 1 1 1 2 3 0 1 4 2 5 7 9 6 30 13 8 2 2 3 4 7 7 3 5 8 1 1 1 1 1 1 1 0 0 1 1 1 1 2 1 1 2 3 5 2 2 1 4 2 6 6 1 1 1 1 1 0 1 2 9 3 2 2 2 5 4 3 3 2 3 2 2 2 2 3 2 3 4 20 18 6 26 30 12 4 2 6 33 11 44 100 49 14 4 3 2 4 11 8 7 20 2 2 0 0 1 1 2 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 1 2 3 1 1 2 3 2 4 8 29 8 49 96 43 14 22 11 5 2 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 80 79 ddt 2H J 15 37 53 | 78 78 t 1H J 9 | 75 74 m 3H | 74 73 m 5H | 42 41 q 2H J 66 | 36 35 d 2H J 10 | 13 12 t 3H J 66
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=S(=O)(Oc1cccc2[nH]c3ncc(Cl)cc3c12)C(F)(F)F
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ir: 6 6 17 11 11 29 15 5 19 73 9 8 7 3 2 2 3 14 18 7 7 8 4 3 7 21 3 17 3 1 3 2 3 7 9 13 11 3 10 38 11 11 8 7 2 1 10 16 6 3 42 7 3 4 3 1 2 3 2 1 2 2 2 2 2 2 2 11 16 24 17 11 6 38 42 1 2 2 7 4 3 2 4 8 10 100 55 3 10 7 2 11 7 6 2 1 5 22 11 25 10 3 0 1 3 3 2 13 4 12 1 8 5 2 0 1 2 1 4 19 3 1 0 2 2 1 1 1 2 1 1 2 2 2 14 57 5 8 3 2 2 1 1 8 3 4 7 4 2 1 3 3 3 4 27 17 4 6 3 31 21 3 3 3 2 1 1 2 1 0 1 2 1 0 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 3 1 2 2 7 20 31 10 4 4 2 2 2 2 2 2 1 1 1 2 2 1 2 2 2 1 2 2 10 5 16 20 34 28 5 3 2 2 2 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2; 1HNMR: 82 81 d 1H J 18 | 78 78 d 1H J 16 | 74 74 dd 1H J 7 81 | 73 73 t 1H J 80 | 72 72 dd 1H J 7 79
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Cc1ccccc1C1CCN(C(=O)c2cnc3c(C(=O)O)cnn3c2NCc2ccccc2)CC1
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ir: 2 2 2 3 7 2 3 1 2 1 2 3 5 6 6 2 1 1 2 3 1 3 19 59 5 4 2 3 8 9 20 16 17 6 3 4 3 2 3 3 9 4 5 8 14 19 9 4 4 3 2 2 1 1 2 4 3 6 3 2 1 1 1 2 1 1 2 4 3 4 4 3 2 1 3 2 2 7 28 3 3 6 2 2 1 1 1 2 1 6 6 4 4 7 3 3 2 3 4 3 0 17 8 1 2 2 2 1 2 2 4 5 5 5 3 2 1 1 3 2 8 9 7 7 2 2 1 1 2 1 2 2 3 5 9 12 7 4 1 1 4 17 10 3 7 7 5 2 4 7 1 5 1 2 1 1 1 8 6 7 73 100 8 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 1 1 1 1 1 2 2 2 6 4 4 14 20 2 1 2 2 0 2 2 2 32 5 1 1 1 1 1 1 1 3 2 5 4 6 12 22 21 4 3 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 90 t 1H J 54 | 85 85 d 2H J 73 | 73 72 m 5H | 73 72 m 1H | 72 71 m 2H | 71 71 ddd 1H J 12 32 49 | 47 46 d 2H J 53 | 39 38 ddd 2H J 59 86 124 | 35 34 ddd 2H J 59 86 123 | 30 29 m 1H | 23 22 d 3H J 6 | 22 21 ddt 2H J 57 86 126 | 19 18 ddt 2H J 56 86 126
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC/C=C(\C(=O)OC)c1csc(N=CN(C)C)n1
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ir: 4 5 19 11 1 7 11 6 9 10 12 9 4 5 7 4 4 5 6 5 2 7 7 4 3 6 7 6 4 8 8 7 4 11 14 5 4 7 6 1 5 8 9 3 6 7 7 6 13 16 22 11 16 13 6 5 12 20 18 9 29 18 12 10 22 18 18 7 15 16 10 19 32 13 12 25 21 18 7 5 9 9 5 4 6 9 10 13 17 10 9 7 8 15 8 5 8 6 2 6 18 13 6 6 9 9 7 15 27 18 14 14 39 47 42 34 47 42 19 27 19 25 32 19 14 13 29 26 30 16 19 12 11 6 4 7 7 4 4 5 8 4 6 7 19 25 15 11 9 4 3 7 6 2 3 6 5 2 4 7 4 1 4 7 6 2 4 8 5 4 16 29 4 0 5 8 4 1 5 7 3 1 5 6 3 2 5 6 3 2 5 6 3 2 5 5 2 2 5 5 2 2 6 5 2 3 5 5 2 3 6 5 2 3 6 5 2 3 6 4 2 3 6 4 1 4 7 4 1 4 7 4 1 4 6 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 6 3 2 6 5 3 3 5 5 3 3 6 6 3 3 7 6 4 8 15 14 8 8 9 8 7 12 11 12 5 17 23 36 30 75 100 30 39 38 29 22 10 9 8 6 3 6 7 5 2 5 6 3 3 5 6 3 3 5 6 3 3 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 2 4 6 4 2 4 6 3 2 4 6 3 2 4 5 3 2 4 5 3 2 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 2 3 5 4 2 3 5 4 2 3 6 4 2 4 6 4 2 4 6; 1HNMR: 82 81 hept 1H J 11 | 72 72 s 1H | 67 66 tq 1H J 9 55 | 38 38 s 3H | 31 30 d 6H J 10 | 22 21 qd 2H J 55 73 | 11 11 td 3H J 10 73
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)c1nccnc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
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ir: 1 4 1 5 18 4 4 0 10 2 1 1 4 5 1 2 8 6 6 1 1 0 1 3 0 0 0 0 0 2 1 0 1 3 1 1 1 1 1 1 2 1 2 2 3 1 1 1 2 0 1 2 3 18 5 1 8 6 5 5 1 2 1 1 4 12 1 3 1 1 1 1 1 1 1 1 2 1 9 2 1 3 27 3 13 1 5 3 2 1 1 6 3 1 1 1 7 6 1 0 0 0 1 1 6 3 0 0 0 0 1 1 2 11 12 6 3 3 2 1 0 2 4 3 18 9 1 1 2 0 0 0 0 0 0 0 1 2 1 3 1 0 0 0 0 0 1 6 1 1 1 1 6 1 1 0 0 12 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 16 7 4 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 12 100 10 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 38 | 82 82 d 1H J 38 | 79 79 d 1H J 22 | 77 77 dd 1H J 20 92 | 77 76 d 1H J 93 | 39 39 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)C(Br)Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1
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ir: 3 2 2 3 2 3 2 2 2 3 12 6 6 4 3 4 15 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 1 12 2 2 2 1 1 1 2 1 0 1 3 3 19 3 3 1 1 1 1 1 5 2 5 1 2 13 13 2 1 1 1 2 1 1 1 1 3 1 1 1 1 1 0 3 4 1 1 2 2 2 1 2 1 2 3 3 1 0 1 2 1 1 1 1 1 1 1 2 1 2 4 5 2 2 2 3 3 1 2 1 1 2 4 15 5 3 2 2 4 1 2 3 2 1 3 2 1 1 4 10 7 100 11 5 11 4 6 1 1 3 1 1 1 1 1 0 0 2 1 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 1 1 0 0 0 0 0 0 1 1 1 1 1 2 2 1 1 2 5 2 3 7 6 4 3 6 18 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 dd 1H J 16 86 | 76 76 m 1H | 75 74 m 2H | 72 71 dq 2H J 9 84 | 68 68 m 2H | 45 44 t 1H J 79 | 42 41 t 2H J 65 | 39 38 t 2H J 65 | 37 37 s 2H | 33 33 ddt 1H J 9 79 146 | 32 32 s 2H | 31 30 ddt 1H J 9 80 147
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)C(=O)c1ccc(SC)c(Cl)c1
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ir: 1 3 5 3 7 2 16 4 2 3 1 2 6 3 12 3 2 2 7 13 3 1 0 1 1 0 0 1 1 1 24 6 6 7 2 8 4 41 34 12 0 2 2 1 1 2 2 2 2 1 1 0 1 7 35 16 2 4 11 2 1 1 1 1 1 1 3 1 18 30 3 0 1 1 1 2 3 2 3 2 5 30 3 1 1 2 4 4 4 2 0 86 2 2 3 1 1 1 4 8 23 2 3 2 2 1 1 2 1 3 4 6 4 2 8 12 7 14 12 6 4 1 2 2 12 13 5 5 2 1 1 4 6 9 100 51 7 13 11 1 1 2 4 2 2 9 11 4 3 4 16 2 2 3 2 1 0 1 1 0 1 2 1 1 0 1 1 0 1 1 1 0 0 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 1 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 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 4 3 5 8 5 5 22 11 22 81 23 4 5 4 1 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 80 79 dd 1H J 21 76 | 79 79 d 1H J 22 | 76 75 d 1H J 76 | 40 39 s 3H | 25 25 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCOC(=O)c1c[nH]c2c(OC)ccc(OC)c2c1=O
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ir: 4 6 4 10 6 3 4 2 3 3 3 3 4 3 3 3 5 4 5 4 2 3 5 3 3 2 3 2 3 3 5 5 4 8 14 16 10 12 3 2 3 3 10 15 10 4 2 3 4 9 31 12 4 2 17 4 5 3 4 4 6 2 3 8 5 4 3 5 3 4 6 3 5 3 4 5 3 2 3 3 2 2 2 2 2 2 3 5 3 2 3 3 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 9 9 4 3 3 6 3 4 3 3 4 4 7 17 5 2 7 5 9 11 7 4 10 12 2 2 2 2 2 5 38 5 2 1 2 9 2 2 3 3 2 9 5 3 19 61 11 5 0 100 4 6 5 2 3 9 6 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 5 10 4 12 20 7 4 7 7 3 2 2 2 2 1 2 2 2 2 2 2 2 1 2 3 2 2 5 10 5 19 72 9 4 5 3 2 3 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 87 86 d 1H J 66 | 75 75 d 1H J 66 | 71 70 d 1H J 90 | 69 69 d 1H J 90 | 43 42 q 2H J 71 | 39 39 d 6H J 62 | 13 12 t 3H J 71
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Cc1nc(-c2ccnc(N(C)C)c2)c[nH]1
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ir: 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 11 4 1 0 0 1 2 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 5 1 0 0 1 1 1 1 3 3 1 1 1 1 0 3 4 1 3 7 71 17 10 2 1 2 6 8 6 5 2 1 1 2 6 1 17 9 12 11 14 8 6 3 2 2 5 3 2 3 3 2 8 15 1 2 9 9 67 15 8 12 7 4 1 2 2 3 2 4 6 6 4 2 4 8 9 4 2 4 7 6 20 8 10 8 3 2 2 2 1 1 10 3 1 1 1 1 1 3 3 32 5 1 1 1 1 1 2 4 1 1 0 0 1 0 0 1 2 0 0 0 0 1 1 1 1 0 0 1 1 1 0 0 1 1 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 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 1 0 1 1 1 0 1 0 0 1 1 1 4 6 2 1 1 2 2 2 2 4 4 7 6 10 12 10 11 16 100 26 17 8 2 4 4 1 1 2 3 30 7 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; 1HNMR: 84 84 d 1H J 54 | 77 77 d 1H J 53 | 76 76 dd 1H J 21 54 | 73 72 d 1H J 21 | 31 31 s 6H | 25 25 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)c1ccccc1Nc1c(Cl)cccc1Cl
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ir: 4 3 3 2 2 1 1 2 7 4 2 3 3 3 5 1 1 1 1 1 1 1 2 10 9 9 4 6 10 6 2 3 2 1 1 2 1 1 16 27 7 3 7 25 5 2 10 5 1 1 1 0 1 1 1 1 1 1 1 1 3 3 0 0 0 1 0 0 1 1 1 1 2 6 2 4 1 1 1 4 1 1 1 1 1 1 0 1 0 1 2 2 1 1 1 1 1 2 1 4 1 0 3 13 9 3 1 1 1 1 0 0 2 5 4 1 1 1 1 6 3 1 1 1 0 1 1 1 1 2 20 12 3 1 0 2 4 5 3 4 9 8 2 2 5 9 7 2 2 1 12 4 2 100 3 1 1 2 3 93 2 3 16 4 2 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 2 1 1 1 1 2 2 6 24 10 3 1 3 1 1 1 1 1 0 1 1 1 1 3 1 5 17 6 3 1 2 7 20 35 11 12 37 26 3 1 0 1 1 0 1 1 1 0 1 2 1 0 0 1 1 3 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 80 79 dd 1H J 14 80 | 74 74 m 3H | 72 72 m 2H | 71 71 t 1H J 81 | 38 38 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C)c1cc(Cc2c(Cl)cc(Br)cc2Cl)n[nH]c1=O
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ir: 1 2 2 1 1 2 2 1 1 2 2 1 2 7 6 2 2 6 4 3 3 1 2 1 1 2 1 1 1 1 1 3 4 2 2 1 1 1 1 1 5 4 2 1 1 2 2 2 4 13 100 87 6 3 1 0 1 1 1 2 5 3 1 1 10 18 12 4 2 2 2 3 10 10 4 3 2 1 1 1 2 1 2 2 1 1 1 3 3 62 4 3 9 20 6 2 1 2 1 1 2 2 2 5 7 5 5 3 2 4 2 3 1 1 1 1 1 2 3 5 6 2 2 2 4 2 1 1 1 1 2 3 4 2 3 5 3 2 2 9 14 12 7 9 9 5 5 4 3 2 2 2 4 9 19 13 11 6 4 2 2 1 1 11 6 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 1 2 1 2 2 3 3 2 2 3 3 8 11 0 33 30 8 9 11 7 3 3 2 1 1 2 1 0 1 1 1 1 1 1 3 3 3 2 7 11 20 16 3 2 2 2 1 1 1 1 0 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 100 99 s 1H | 75 74 s 2H | 72 72 q 1H J 9 | 40 40 d 2H J 9 | 34 33 heptd 1H J 9 70 | 11 11 d 6H J 70
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Cc1cncn1-c1ccc(C=O)cc1F
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ir: 2 1 1 1 6 14 2 2 3 1 1 3 3 1 1 1 2 4 0 1 1 2 11 13 4 2 1 1 2 3 2 1 1 1 2 1 86 6 4 4 2 1 11 7 2 3 5 11 2 3 4 5 3 25 9 4 16 52 10 6 8 8 3 1 2 4 16 59 13 10 6 3 1 2 2 3 0 0 2 3 2 4 4 3 3 1 2 2 1 1 3 8 6 13 2 4 7 6 2 2 3 17 41 7 7 2 3 2 6 7 6 1 1 1 2 2 1 8 3 2 12 5 4 4 1 8 8 22 1 1 1 1 2 1 2 2 20 18 3 1 1 1 13 5 0 2 2 1 1 11 9 0 2 5 1 0 1 9 1 0 1 2 1 0 1 2 1 0 4 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 2 4 4 1 1 2 1 0 1 2 1 1 2 18 17 8 13 74 28 100 3 4 1 1 2 1 1 1 1 2 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 99 99 s 1H | 82 82 d 1H J 16 | 78 77 m 2H | 77 76 dd 1H J 47 75 | 70 69 m 1H | 24 24 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CN1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1Br
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ir: 11 10 6 2 6 13 8 10 8 7 8 2 2 2 2 2 12 18 3 5 4 7 2 2 2 2 4 4 5 38 9 4 3 7 5 35 17 2 7 16 6 15 20 8 8 15 8 3 5 8 16 20 6 0 6 54 8 8 2 1 1 2 2 7 20 13 13 26 5 9 10 6 9 25 6 11 6 2 2 3 8 4 3 7 8 2 4 7 4 18 22 8 3 11 21 7 15 16 19 9 10 32 18 5 9 18 3 6 23 19 4 8 6 4 4 5 4 10 9 2 3 6 4 5 10 5 5 2 1 4 8 4 5 3 4 2 2 64 3 3 7 19 4 18 11 1 2 4 37 4 3 3 40 20 7 10 49 8 2 7 5 9 100 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 2 5 3 3 4 2 3 4 4 17 18 16 89 45 4 7 2 4 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 84 d 1H J 41 | 82 81 m 1H | 79 79 d 1H J 22 | 76 76 dd 1H J 22 84 | 75 74 dd 1H J 7 85 | 74 73 dd 1H J 21 41 | 56 55 tq 1H J 11 24 | 32 31 d 3H J 16 | 26 25 m 2H | 24 23 dddd 1H J 10 50 60 136 | 22 21 dddd 1H J 9 48 60 135
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)C(Br)c1cccc(Cl)c1
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ir: 29 30 18 24 19 13 6 9 7 4 5 4 6 4 2 3 4 3 2 4 4 3 3 4 8 8 6 10 11 5 23 31 41 8 8 4 5 8 6 6 7 19 7 16 37 40 100 39 17 3 6 7 4 0 4 8 4 2 5 6 3 2 9 11 33 17 22 10 8 3 4 5 3 2 6 9 5 5 12 9 8 4 5 5 3 9 29 25 22 9 9 12 10 9 11 6 5 3 10 8 4 3 5 4 6 9 14 18 22 17 12 5 6 5 4 6 5 11 12 12 25 30 7 12 9 9 14 8 9 12 5 4 3 3 4 4 5 14 25 33 26 14 14 17 41 5 5 5 3 3 3 7 7 12 5 8 4 5 4 4 7 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 4 3 3 4 4 2 3 4 3 3 4 4 3 3 3 4 3 4 5 10 12 6 8 13 8 13 61 65 53 17 12 5 6 6 8 5 4 4 4 3 3 3 4 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 76 75 m 1H | 75 74 m 2H | 73 73 dt 1H J 20 74 | 53 53 d 1H J 9 | 38 37 s 3H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(CCl)N1C2COCC1CN(Cc1ccc(F)cc1)C2
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ir: 1 1 4 6 2 2 2 2 4 1 1 2 3 1 2 2 8 3 0 2 1 1 2 3 1 1 4 4 3 7 4 5 10 11 5 5 4 2 1 2 1 7 8 1 4 5 5 5 2 8 7 7 11 8 5 7 65 14 8 8 4 2 3 2 3 1 1 1 5 3 1 1 4 2 1 3 7 3 2 1 4 27 12 5 2 2 15 22 5 2 2 3 2 2 6 2 4 13 12 9 8 5 6 7 5 8 7 8 2 1 2 2 0 4 6 5 3 5 2 11 7 2 4 14 5 3 3 3 4 2 2 3 5 6 8 12 6 3 0 2 2 1 1 2 4 0 4 100 15 5 4 0 10 2 2 1 1 1 1 0 0 2 1 0 0 1 1 0 0 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 3 4 3 2 2 1 3 3 5 9 16 6 41 21 5 2 2 2 2 5 3 2 1 1 2 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 72 71 ddt 2H J 9 35 81 | 70 70 m 2H | 41 40 m 2H | 39 39 dd 2H J 50 104 | 38 37 p 2H J 49 | 37 36 dd 2H J 51 104 | 36 35 m 2H | 31 30 dd 2H J 50 109 | 28 27 dd 2H J 49 108
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCCCOC
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ir: 18 9 0 11 17 8 0 10 17 8 1 13 16 7 2 11 15 6 3 12 14 5 3 12 14 5 4 13 13 4 4 14 13 4 5 14 12 4 7 19 15 5 21 24 17 17 9 17 11 3 15 66 15 12 8 17 11 18 19 9 49 17 10 100 19 19 58 24 20 20 13 15 13 13 16 19 6 13 22 15 12 3 13 13 5 5 13 13 4 5 13 13 16 17 20 12 5 6 15 11 3 8 16 11 4 8 17 10 6 16 69 68 42 58 30 56 28 46 35 41 11 17 33 14 12 23 17 17 10 23 17 8 3 16 15 6 4 12 14 5 4 13 13 5 5 14 14 5 5 14 12 4 6 14 11 3 6 15 10 2 7 15 10 2 8 16 9 1 8 16 9 1 9 16 8 1 9 16 8 2 10 15 7 3 10 14 7 3 11 14 6 4 11 13 6 4 12 13 5 5 12 12 5 5 13 11 4 6 13 11 4 7 14 11 3 7 14 10 3 8 15 9 2 8 15 9 2 9 16 9 2 9 16 8 2 10 15 8 3 10 14 7 4 10 14 7 4 11 13 6 5 12 13 6 6 12 12 5 6 13 12 5 7 13 11 5 8 14 19 14 22 27 16 25 15 32 27 15 17 29 23 16 56 97 67 17 19 17 10 3 10 15 8 3 10 14 7 4 10 14 7 4 11 13 7 5 11 12 6 5 11 12 6 6 12 11 5 6 12 11 5 6 12 11 4 7 13 10 4 7 13 10 4 8 14 9 3 8 14 9 3 8 14 8 3 9 14 8 4 9 13 8 4 10 13 7 4 10 13 7 5 10 12 7 5 11 12 6 6 11 11 6 6 11 11 6 6 12 11 5 7 12 10 5 7 13 10 5 8 13 9 4 8 13 9 4 8 13 9 4; 1HNMR: 35 34 t 2H J 64 | 33 33 s 2H | 16 15 p 2H J 65 | 14 13 h 2H J 70 | 9 8 t 3H J 70
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCOC(=O)CC(CCc1c[nH]c2ccccc12)NCc1ccccc1
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ir: 3 3 4 2 4 3 2 4 4 5 8 2 1 2 3 2 2 2 2 1 1 3 4 3 3 29 13 5 6 4 3 2 3 6 8 6 3 5 12 7 21 33 46 45 13 1 4 7 4 3 3 3 2 1 2 4 5 1 2 2 1 1 1 2 4 2 5 16 16 6 3 2 3 6 6 6 5 2 3 2 3 1 0 1 1 1 1 1 3 4 1 1 3 2 4 3 10 5 4 6 4 3 1 7 9 7 19 21 42 31 15 8 2 5 8 8 5 8 13 4 3 8 3 5 1 5 5 6 2 7 9 9 9 13 30 17 22 42 9 5 4 5 15 32 14 10 5 2 2 1 3 10 9 3 2 3 1 0 0 1 2 6 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 2 4 2 4 2 2 2 2 3 3 2 8 10 9 13 36 44 12 18 12 3 3 4 1 3 2 1 1 1 2 1 2 2 16 100 79 11 5 2 7 32 40 18 5 2 1 1 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 99 d 1H J 70 | 76 76 m 1H | 74 73 m 3H | 73 72 m 1H | 72 72 m 2H | 72 71 m 2H | 71 70 dt 1H J 8 69 | 42 41 q 2H J 66 | 40 39 ddt 1H J 9 53 139 | 38 37 ddt 1H J 9 53 139 | 35 35 dt 1H J 53 77 | 34 33 m 1H | 30 29 dtd 1H J 9 84 148 | 29 28 dtd 1H J 8 84 148 | 26 25 dd 1H J 64 167 | 24 23 dd 1H J 64 167 | 20 19 dtd 1H J 57 84 141 | 18 17 dtd 1H J 57 84 141 | 13 12 t 3H J 66
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COc1ccc(-c2nc3cc(F)c(F)cc3n2C(C=O)C2CCCCC2)c(OC)n1
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ir: 5 8 3 4 8 4 5 9 7 5 7 6 2 4 8 3 2 4 3 3 3 4 4 8 14 8 3 2 2 8 5 8 5 5 10 16 12 14 10 6 3 4 3 9 49 8 7 4 2 4 4 6 15 83 42 6 8 8 7 3 4 5 5 25 11 6 10 19 15 4 5 6 6 2 4 2 4 3 2 2 2 4 3 2 4 3 4 4 19 12 3 2 3 2 2 3 3 5 12 4 5 5 5 9 12 11 7 8 7 7 13 7 8 7 4 4 4 4 2 5 3 3 4 7 8 4 3 7 5 5 14 38 12 7 3 4 6 25 17 43 19 15 6 4 4 2 3 13 5 10 27 100 13 11 8 5 3 0 2 20 73 8 3 0 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 4 2 3 4 3 4 3 7 5 10 13 8 5 37 45 7 4 2 3 6 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 97 96 dd 1H J 16 80 | 80 80 d 1H J 82 | 75 75 dd 1H J 43 121 | 73 72 dd 1H J 43 122 | 68 67 d 1H J 82 | 49 48 dd 1H J 70 81 | 40 40 s 2H | 40 39 s 2H | 22 21 m 1H | 18 17 m 2H | 16 14 m 9H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C1OC(=O)C2C(Sc3ccccc3)CC12
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ir: 2 2 3 1 2 1 1 2 1 1 1 1 1 3 6 9 11 2 2 1 1 1 1 1 1 1 1 1 3 6 6 1 1 2 2 0 4 4 7 100 51 10 10 4 6 8 2 2 1 1 1 2 1 0 2 2 1 2 1 2 2 2 1 3 2 1 5 6 20 1 1 3 1 3 2 1 1 4 1 2 1 1 2 1 9 1 4 1 1 1 2 3 5 2 2 2 3 7 6 5 9 3 4 2 0 3 5 4 32 2 2 1 1 2 3 1 1 1 3 1 1 1 2 1 1 1 1 1 1 1 1 2 4 2 21 3 4 2 1 2 2 21 19 41 25 5 3 3 2 3 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 5 2 5 16 7 5 6 18 51 14 17 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 5H | 41 40 q 1H J 56 | 37 37 dd 1H J 58 67 | 35 34 dt 1H J 49 66 | 26 26 dt 1H J 52 117 | 24 23 dt 1H J 52 119
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(=O)N1c2ccc(F)cc2[C@H](Nc2cnc(C#N)cn2)[C@@H](C)[C@@H]1C1CC1
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ir: 24 18 5 5 15 13 4 6 13 7 6 22 26 19 39 21 20 16 5 10 10 4 3 12 7 3 4 6 11 19 3 6 5 5 3 6 7 13 4 8 5 2 5 11 7 0 3 6 3 0 4 8 9 16 23 11 13 10 5 7 3 0 5 8 3 2 12 21 16 3 71 4 7 8 4 6 3 3 5 17 4 4 4 5 3 4 8 8 3 4 5 4 5 9 9 14 40 9 6 6 1 4 10 18 3 6 7 9 3 7 10 12 5 6 6 3 5 8 13 7 4 11 8 12 4 15 13 7 8 13 8 8 10 33 41 5 5 7 32 91 19 27 24 10 20 12 10 19 14 12 8 14 22 20 4 2 2 5 4 36 12 4 5 2 2 3 3 1 2 4 3 1 3 4 2 2 3 3 2 2 3 1 28 0 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 4 2 2 4 3 2 2 4 3 2 2 4 3 3 4 4 3 2 3 4 4 3 4 4 4 6 12 9 15 10 13 27 18 8 10 6 6 3 4 4 2 2 3 5 3 2 4 4 4 5 6 7 11 12 34 100 59 24 13 6 6 3 4 4 2 2 6 5 2 3 4 3 2 2 4 3 1 2 4 3 1 2 4 2 1 2 4 3 2 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 85 85 s 1H | 79 79 s 1H | 72 72 dd 1H J 46 83 | 71 70 ddd 1H J 7 21 122 | 70 69 ddd 1H J 22 84 105 | 68 68 d 1H J 97 | 53 52 m 1H | 42 41 ddd 1H J 26 66 82 | 23 22 ddt 1H J 76 84 160 | 23 23 s 2H | 20 19 dp 1H J 57 66 | 13 12 m 2H | 11 10 m 5H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Clc1ncnc2c1c(I)cn2C1CCNCC1
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ir: 9 11 0 4 8 5 2 5 10 6 2 7 9 6 12 15 11 9 2 8 10 6 4 12 15 10 9 11 16 15 10 11 7 5 4 9 7 12 21 32 16 14 14 20 59 59 9 9 6 9 6 8 9 8 9 11 13 8 10 15 13 17 20 17 5 1 6 15 16 9 10 11 11 7 9 10 6 6 9 21 12 7 7 7 12 47 57 17 3 4 8 8 2 7 9 18 13 19 20 10 4 5 11 6 5 23 37 37 47 42 20 21 21 16 74 95 100 54 21 23 6 10 33 19 8 12 10 8 4 8 11 4 4 7 7 4 2 7 8 3 2 9 14 2 2 6 6 2 2 7 6 1 2 7 5 2 8 10 5 1 3 7 5 0 3 7 4 2 5 7 4 0 4 7 4 0 4 7 3 0 4 7 3 1 5 7 3 1 5 6 3 1 5 6 2 2 6 6 2 2 6 6 2 2 6 5 2 2 6 5 1 3 6 5 1 3 7 4 1 3 7 4 1 3 7 4 1 4 8 4 1 4 7 4 0 4 7 3 1 4 7 3 1 5 6 3 1 5 6 3 2 5 6 2 2 6 6 2 3 6 6 3 3 8 7 2 3 8 7 2 5 12 13 14 24 29 20 6 25 19 24 15 29 92 50 51 23 12 10 5 5 5 5 4 4 5 4 3 5 6 3 4 6 6 4 5 19 48 11 6 5 5 3 3 5 5 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 6 4 2 4 6 4 2 4 6 3 2 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 5 5 3 2 5 5 3 3 5 5 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 2 4 6 4 2; 1HNMR: 87 86 s 1H | 76 75 d 1H J 7 | 44 44 m 1H | 33 33 p 1H J 31 | 31 30 dddd 2H J 23 31 53 128 | 29 28 dddd 2H J 24 31 51 128 | 21 20 dddd 2H J 23 43 49 128 | 19 18 dddd 2H J 24 42 51 130
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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NC1CCc2cc(C(F)(F)F)ccc2NC1=O
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ir: 3 17 4 6 2 5 1 6 1 1 1 1 1 2 2 3 12 5 15 3 1 1 7 6 7 1 10 2 22 6 13 3 4 4 4 6 6 10 13 23 8 17 4 8 2 2 1 0 4 12 15 9 2 14 4 26 5 3 2 3 2 0 82 29 88 29 8 5 3 10 26 14 16 9 3 2 5 2 23 10 16 7 22 15 17 6 8 1 2 3 4 11 45 11 3 2 2 8 14 13 5 6 9 3 1 2 2 3 1 1 4 6 8 35 16 5 9 3 3 4 5 6 1 23 14 23 9 10 10 30 21 6 6 4 8 8 51 7 2 2 1 1 1 1 2 2 1 1 3 4 3 2 2 17 20 68 7 4 2 1 1 1 2 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 1 2 3 2 2 3 2 2 2 1 2 3 10 4 4 18 19 19 6 2 1 1 1 1 1 2 2 2 3 3 9 16 41 30 7 4 6 98 26 100 17 13 11 5 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 s 1H | 77 76 m 1H | 74 74 dh 1H J 9 18 | 71 71 d 1H J 74 | 40 39 m 1H | 35 35 d 2H J 58 | 30 29 m 1H | 29 28 m 1H | 24 23 m 1H | 22 20 dtd 1H J 50 87 152
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(O)CCOCCOCCOCCN1CCOCC1
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ir: 4 7 5 9 6 5 5 7 9 8 15 13 15 31 8 13 24 28 18 19 35 65 81 22 24 13 8 10 5 3 2 3 3 2 1 2 2 2 2 2 4 7 13 11 6 4 3 2 3 11 19 11 5 0 4 8 2 1 5 5 13 17 6 8 7 12 12 33 26 22 10 37 11 35 12 37 20 14 84 75 19 51 24 13 11 8 4 5 5 3 2 4 3 6 6 5 18 10 10 8 12 13 5 5 4 3 3 2 3 3 5 4 25 9 7 8 3 5 3 7 7 6 10 6 5 3 2 6 7 5 5 7 5 8 4 4 2 2 4 3 4 5 23 16 15 8 7 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 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 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 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 5 2 6 5 5 6 5 5 2 2 4 15 24 8 6 3 3 2 2 2 2 2 6 12 30 100 44 4 4 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 37 36 m 15H | 36 35 t 2H J 60 | 27 26 t 2H J 59 | 26 25 dd 4H J 41 51 | 25 25 t 2H J 64
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Fc1cc(-c2nc(-c3ncccc3C(F)(F)F)n[nH]2)ccc1-c1ccccc1
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ir: 2 1 2 5 0 1 1 0 0 1 1 5 1 2 2 2 3 5 0 0 0 10 14 1 1 0 0 3 5 2 7 2 3 2 9 13 7 6 59 35 3 22 59 3 2 3 43 60 4 2 11 8 3 5 27 36 3 30 11 2 3 7 8 1 1 3 5 11 19 16 3 3 2 12 3 3 2 4 3 4 1 0 1 2 7 5 2 1 1 0 1 7 2 1 2 2 1 17 31 56 8 8 48 65 14 2 0 3 1 2 6 2 1 2 6 1 1 2 8 13 3 1 2 2 49 8 5 3 1 3 6 2 1 1 7 12 32 3 5 9 7 3 1 2 6 5 22 4 7 5 1 6 4 2 23 7 1 7 1 2 1 0 1 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 1 1 1 0 0 1 1 1 1 1 2 2 3 8 23 34 70 12 3 3 2 1 1 1 1 1 2 2 1 0 3 5 27 100 13 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 dd 1H J 21 38 | 79 78 m 2H | 78 77 dd 1H J 50 86 | 76 76 dd 1H J 38 104 | 75 74 m 6H | 74 73 m 1H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1
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ir: 6 23 10 5 3 3 2 4 2 3 1 3 1 2 4 11 32 37 10 30 25 3 2 2 2 1 2 1 1 2 1 2 1 3 5 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 2 1 3 3 3 23 58 1 12 4 2 1 1 1 1 1 1 1 2 7 7 1 2 1 2 5 2 2 2 1 1 1 1 2 1 1 5 12 12 2 1 1 1 1 1 1 3 1 2 2 1 1 4 1 1 1 1 1 0 1 2 1 0 3 7 55 11 13 5 3 4 5 8 32 5 4 4 10 10 32 1 4 3 1 1 2 1 6 90 34 11 3 1 6 60 14 1 6 5 14 61 4 1 3 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 1 1 1 1 1 1 1 1 1 3 2 3 4 7 10 22 100 45 11 7 6 1 2 3 4 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 m 2H | 80 80 m 2H | 79 78 m 2H | 74 73 m 2H | 39 39 s 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C(=O)Cl)N1C(=O)c2ccccc2C1=O
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ir: 24 8 6 24 0 12 10 7 8 8 9 10 6 8 9 7 6 8 9 7 6 9 12 7 6 8 8 6 6 9 9 6 8 13 9 5 6 15 39 8 100 5 18 14 10 7 9 14 9 6 7 8 7 7 8 13 25 11 14 10 7 8 7 5 20 23 8 10 10 8 7 8 8 8 8 14 8 7 7 8 8 7 7 13 8 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 8 8 7 7 11 15 16 14 9 8 10 17 11 11 14 14 12 12 13 14 11 9 8 10 10 12 15 45 31 17 10 9 9 11 23 30 5 9 8 7 7 8 8 7 7 9 8 6 8 14 88 18 12 7 10 13 8 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 7 7 9 8 7 8 9 8 7 8 9 8 8 10 9 11 10 13 13 12 32 27 10 8 9 7 7 7 7 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 79 79 dd 2H J 31 51 | 77 77 dd 2H J 31 51 | 46 46 q 1H J 38 | 16 15 d 3H J 38
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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N[C@H](c1ccccc1)C1CC1
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ir: 0 1 2 1 0 1 2 1 0 1 1 1 2 4 2 1 0 1 1 1 0 1 1 1 2 3 2 1 1 5 11 7 4 3 1 1 2 3 4 9 13 15 14 3 3 1 4 3 8 1 1 1 1 2 1 0 1 2 1 2 9 4 9 3 8 20 3 44 19 27 10 9 3 3 16 8 12 5 6 3 2 4 3 4 3 6 4 3 10 5 7 4 2 2 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 1 2 6 9 5 9 5 5 5 3 2 2 1 6 5 7 6 5 11 6 17 14 26 13 16 2 13 3 1 2 3 2 19 14 26 15 5 4 2 2 7 17 7 2 2 1 1 0 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 5 5 7 20 84 34 100 16 12 7 3 3 2 2 2 4 3 7 5 9 13 15 7 9 5 4 12 8 9 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 72 m 2H | 73 73 s 3H | 39 38 m 1H | 21 20 d 2H J 44 | 18 18 dp 1H J 53 64 | 13 13 m 2H | 11 10 m 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C(O)CCc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)cn1
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ir: 20 28 9 11 11 6 3 3 12 7 5 3 7 2 3 5 13 3 1 3 3 2 1 9 4 3 11 8 9 12 3 2 2 3 9 5 29 7 8 5 10 11 10 9 6 5 5 4 5 10 6 2 2 1 1 3 12 32 14 8 3 20 6 3 1 0 1 2 1 1 3 4 2 0 3 13 2 2 2 1 1 3 4 9 6 25 12 8 2 4 8 13 8 5 11 21 18 2 6 5 8 75 34 25 3 9 16 29 58 55 31 73 100 40 10 12 7 4 5 8 6 21 33 14 30 11 20 40 22 11 23 19 9 7 2 2 1 3 6 5 8 30 22 9 10 5 2 3 2 2 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 2 2 1 1 2 2 2 1 2 2 1 2 3 3 2 2 4 3 3 3 7 14 10 10 20 23 9 31 17 26 16 21 36 51 48 27 29 40 84 32 0 3 2 5 88 26 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 81 80 d 1H J 18 | 72 72 dt 1H J 9 16 | 30 29 td 2H J 9 82 | 27 26 t 2H J 82 | 22 21 ddd 3H J 50 57 110 | 21 20 d 6H J 52 | 18 16 m 6H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCc1nn(-c2ccccc2)c2nc(-c3ccc(NC4CCNCC4)cc3)cc(O)c12
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ir: 2 3 3 6 2 5 7 8 6 7 4 6 6 4 8 5 3 2 3 2 2 1 2 5 2 2 2 4 2 3 2 4 1 3 7 2 6 6 4 12 23 4 34 9 4 2 1 4 4 7 12 10 5 1 8 22 14 5 5 3 2 0 1 3 2 6 11 7 11 9 3 4 3 1 2 2 2 2 3 1 2 3 19 20 18 6 1 1 2 2 2 2 1 2 3 1 1 1 1 1 1 2 1 1 4 11 4 3 5 8 7 15 9 4 7 14 18 9 5 11 8 3 3 6 5 7 2 4 5 11 6 4 8 3 5 6 7 4 11 5 7 17 7 6 7 62 2 4 1 4 7 17 37 16 11 7 2 1 1 7 5 10 2 1 5 19 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 1 1 2 1 2 2 2 4 2 2 3 1 2 1 4 9 10 11 28 100 16 12 7 4 6 5 8 53 36 3 2 1 2 1 1 1 3 4 20 32 15 10 12 26 13 8 3 3 1 4 2 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 4H | 75 75 m 2H | 74 74 tt 1H J 13 72 | 71 71 s 1H | 67 66 m 2H | 39 38 m 2H | 37 36 p 1H J 42 | 30 29 dddd 2H J 22 40 48 141 | 29 28 m 4H | 20 19 dtd 2H J 23 48 137 | 17 17 dtd 2H J 23 48 137 | 14 13 t 3H J 68
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=C1CCC(c2ccc(-n3cnnc3)cc2)=NN1
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ir: 2 2 1 2 2 2 0 4 7 11 5 5 3 3 3 4 6 9 8 6 3 2 1 1 2 1 1 4 15 5 14 4 2 2 2 5 4 2 2 2 2 2 7 3 8 1 2 1 1 1 1 2 2 8 11 6 7 6 3 3 2 1 1 1 1 1 1 1 1 1 2 1 3 4 2 1 1 0 1 1 1 1 12 3 1 1 3 3 2 2 3 3 1 1 2 3 3 7 3 2 1 1 1 1 1 1 2 1 1 1 1 3 7 5 14 10 11 5 5 3 0 3 4 9 2 3 2 2 2 3 9 4 2 3 10 2 10 2 1 2 1 8 30 8 2 1 1 1 1 4 2 6 3 2 2 4 5 2 100 12 1 2 1 0 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 3 3 2 2 1 1 1 2 3 4 4 19 6 22 6 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 2 15 15 22 9 8 3 3 2 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 96 96 s 1H | 90 90 s 2H | 78 78 m 2H | 76 75 m 2H | 30 29 m 2H | 26 25 m 2H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCCc1ccc2sc(NCCCO)nc2c1
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ir: 8 4 3 2 4 6 4 8 12 17 27 24 45 24 25 49 13 15 11 8 11 5 30 3 3 3 7 3 4 4 3 4 4 1 1 2 1 1 1 8 4 1 2 5 4 4 1 2 6 2 4 1 12 43 13 4 4 1 1 1 3 2 2 3 3 15 12 9 22 12 2 4 4 6 1 1 2 1 3 2 1 1 3 7 12 11 10 19 21 17 10 24 11 7 21 4 6 2 1 2 1 2 2 5 2 1 4 1 4 9 7 9 10 16 1 8 20 22 9 7 13 18 12 12 8 8 8 2 1 2 3 4 4 3 1 1 1 2 1 3 5 31 12 6 23 33 79 23 13 41 3 2 3 14 9 3 1 1 1 2 1 3 3 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 1 1 2 1 4 1 3 5 2 5 3 3 2 2 4 2 5 14 25 14 32 44 20 24 5 3 7 8 49 18 7 3 3 3 6 3 2 2 2 3 3 2 2 11 20 37 20 100 41 13 7 2 2 3 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 81 | 76 76 m 1H | 72 71 ddt 1H J 9 21 81 | 62 61 t 1H J 43 | 38 38 t 1H J 56 | 36 35 m 4H | 27 26 tt 2H J 9 63 | 18 18 tt 2H J 55 62 | 16 15 qt 2H J 63 76 | 10 9 t 3H J 76
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCOC(=O)CCCCC(C(C)=O)C(=O)OC(C)(C)C
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ir: 10 28 3 4 3 8 6 3 4 14 9 5 5 10 12 3 2 7 9 2 2 2 3 17 22 7 5 3 3 1 1 1 2 4 6 4 4 3 2 10 9 10 5 1 2 2 5 1 2 2 2 1 2 4 2 4 4 1 3 1 3 3 8 6 4 8 5 2 4 7 6 2 7 6 7 12 4 1 1 1 1 2 1 0 1 1 1 1 1 1 1 2 2 3 2 5 9 13 16 7 11 7 10 7 3 8 6 46 42 20 21 9 10 7 10 12 16 11 17 32 10 14 17 7 8 26 20 18 15 18 29 29 12 4 5 4 5 6 7 14 8 12 30 44 100 80 26 13 4 3 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 3 5 10 6 9 3 21 3 10 2 7 7 14 12 25 19 57 19 8 5 4 3 3 2 2 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 42 41 q 2H J 66 | 36 35 tq 1H J 15 75 | 23 22 m 5H | 20 18 dtd 1H J 75 85 135 | 17 15 m 5H | 15 14 m 1H | 14 14 s 7H | 13 12 t 3H J 66
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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Nc1ccc2[nH]nc(N3CCOCC3)c2c1
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ir: 8 24 15 10 7 14 22 6 10 11 3 3 12 5 33 8 2 2 2 2 2 2 8 3 4 6 2 1 3 8 8 24 4 2 3 7 25 4 9 2 2 1 1 2 3 1 2 1 2 1 2 3 16 82 24 2 3 2 1 2 4 3 2 2 3 2 3 3 6 7 2 2 0 4 1 1 2 2 1 19 4 2 2 2 2 2 1 1 2 2 2 1 2 2 4 2 4 2 1 3 3 2 16 2 2 3 6 70 4 12 23 8 6 5 5 2 2 2 2 1 1 1 2 5 15 3 2 9 3 1 1 1 1 2 1 2 7 47 29 2 2 1 2 3 7 1 2 9 12 3 3 4 6 34 11 55 4 45 75 8 3 2 2 2 9 4 2 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 3 2 1 1 2 3 3 2 13 7 9 13 15 2 3 1 1 1 1 1 1 4 5 2 2 1 1 1 1 17 34 1 6 3 2 4 6 7 11 20 4 100 95 5 3 3 3 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 d 1H J 76 | 72 72 d 1H J 22 | 67 67 dd 1H J 21 76 | 51 50 s 2H | 39 38 m 5H | 36 35 m 5H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1OC(C)C
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ir: 3 3 2 3 2 3 4 1 2 1 0 1 3 3 14 4 8 3 5 3 6 3 2 1 2 2 1 1 1 1 1 2 1 5 10 9 9 7 11 23 7 1 4 3 2 5 5 3 2 1 1 1 2 3 17 6 5 17 10 4 4 3 2 3 2 4 5 3 4 5 4 2 2 2 5 8 4 3 2 2 1 7 4 5 6 4 3 2 3 7 4 2 1 1 2 2 7 7 100 5 6 5 11 10 10 4 4 2 1 1 1 5 4 5 14 19 28 15 8 7 8 4 11 10 13 5 8 3 4 11 5 1 1 2 4 9 5 7 21 19 6 3 2 2 2 4 24 16 5 2 4 6 2 6 2 1 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 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 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 1 2 1 3 4 3 2 2 2 2 2 3 5 12 7 10 35 14 18 10 11 7 4 2 2 1 1 1 1 0 1 1 1 0 1 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 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 75 dd 1H J 20 90 | 73 73 d 1H J 20 | 70 70 d 1H J 91 | 61 60 q 2H J 13 | 46 45 hept 1H J 57 | 40 40 m 2H | 39 39 s 2H | 38 38 ddd 2H J 31 59 123 | 35 35 ddd 2H J 31 59 123 | 30 29 m 2H | 25 25 s 2H | 24 24 ddd 2H J 32 60 117 | 22 21 ddd 2H J 32 60 117 | 13 13 d 6H J 55
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1cc(F)ccc1F
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ir: 4 2 2 3 7 2 2 3 5 9 10 4 3 1 1 2 3 3 2 3 2 2 2 4 7 11 3 15 3 1 5 3 6 11 4 4 3 1 1 4 3 3 3 34 26 0 4 24 21 2 2 4 4 6 15 11 15 5 2 3 2 0 4 4 2 3 6 23 10 3 9 3 2 4 8 4 4 9 4 7 11 1 4 4 5 3 22 10 5 2 4 3 11 3 3 3 13 4 17 13 4 2 4 7 1 2 4 3 7 9 38 6 1 2 4 4 2 16 8 3 1 5 11 4 1 7 6 4 8 3 3 5 20 4 5 4 1 3 2 5 22 21 33 5 8 4 4 1 11 22 5 2 3 8 3 4 5 4 3 3 17 6 5 9 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 4 2 2 3 5 5 6 18 100 49 54 9 44 9 2 3 4 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 80 79 d 1H J 81 | 79 79 t 1H J 22 | 78 78 d 1H J 33 | 76 76 ddd 1H J 13 22 64 | 76 75 dd 1H J 64 106 | 75 75 d 1H J 33 | 74 74 ddd 1H J 13 23 106 | 74 73 m 2H | 73 72 m 1H | 66 66 d 1H J 81
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCc1cnc(-c2cnc(N3CCC(C(=O)OC)CC3)c(NC)c2)o1
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ir: 4 8 5 7 5 17 12 9 11 7 9 4 11 13 2 6 25 16 13 15 10 9 5 4 6 6 3 6 1 2 2 2 3 2 4 3 2 4 3 5 7 7 5 1 3 1 2 1 1 2 2 1 1 1 1 3 2 1 2 2 2 3 1 1 2 3 9 10 6 5 2 3 6 5 3 1 1 2 1 1 1 1 1 1 2 4 1 1 2 2 2 7 2 3 2 1 2 4 3 4 1 1 0 2 2 3 3 6 5 2 2 7 7 13 8 5 9 4 7 6 16 10 3 6 46 16 9 7 7 3 2 4 6 11 17 41 36 5 4 4 6 3 2 8 3 4 2 1 1 1 2 6 6 0 1 2 2 2 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 2 3 3 2 3 3 2 4 3 9 8 13 4 9 12 3 1 1 1 1 1 0 1 1 1 0 1 1 1 2 2 5 2 2 3 9 4 100 26 16 8 8 2 2 1 2 2 2 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 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 86 85 d 1H J 18 | 76 76 d 1H J 18 | 73 72 d 1H J 9 | 64 64 q 1H J 55 | 37 37 ddd 2H J 61 89 137 | 37 36 s 2H | 35 34 ddd 2H J 61 89 139 | 31 31 d 3H J 55 | 30 29 qd 2H J 9 78 | 28 28 p 1H J 58 | 24 23 ddt 2H J 59 88 125 | 21 20 ddt 2H J 59 89 126 | 14 13 t 3H J 78
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CON=C1C2CC3CC(C2)CC1C3
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ir: 1 1 1 3 17 20 5 2 1 5 1 2 4 3 2 3 13 4 8 4 1 4 2 1 2 2 27 9 2 24 14 3 15 3 4 2 1 1 1 2 2 1 1 1 32 18 1 2 1 1 1 3 1 0 3 16 5 4 3 2 7 9 3 1 7 15 8 2 1 2 4 7 7 0 2 3 5 8 5 1 1 1 1 1 1 1 2 1 1 1 5 8 3 1 1 1 1 1 2 1 1 1 3 8 15 11 10 32 47 97 22 24 40 16 7 4 3 4 10 3 73 59 15 17 19 11 6 15 5 3 1 2 2 2 1 1 1 1 1 1 1 1 1 2 3 2 7 100 27 5 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 3 2 3 6 9 20 20 32 12 30 11 31 22 31 45 15 2 4 2 0 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 40 40 s 2H | 28 27 p 2H J 54 | 21 20 hept 2H J 53 | 19 18 dt 4H J 53 121 | 17 17 t 2H J 57 | 17 16 dt 4H J 54 123
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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N#CCC(O)c1cc(Br)ccc1Cl
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ir: 9 19 12 5 8 4 7 10 13 6 7 7 7 5 4 6 6 5 3 5 7 4 3 7 6 3 4 5 6 6 3 6 6 2 3 7 22 12 9 7 5 1 3 6 5 1 3 10 6 2 4 9 28 100 28 7 5 1 10 6 5 2 5 9 21 10 4 12 26 25 11 6 4 11 6 5 4 4 7 7 4 3 6 36 15 12 16 32 48 66 23 23 24 11 10 6 6 12 13 7 4 5 6 4 2 4 7 4 1 4 6 4 0 4 7 4 0 6 10 12 8 7 12 8 2 9 21 5 2 4 5 3 2 4 5 3 2 4 5 3 5 24 6 2 2 5 6 12 7 7 5 3 6 8 4 2 3 5 4 3 4 6 4 1 3 5 4 1 3 5 3 1 3 5 3 3 3 4 3 25 5 7 3 1 4 5 3 2 4 5 2 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 3 5 4 3 3 5 5 3 3 5 4 3 3 5 4 3 4 5 5 4 4 6 4 3 5 12 11 8 13 28 55 9 5 5 4 5 8 49 7 0 5 7 3 1 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 2; 1HNMR: 75 75 m 1H | 75 74 dd 1H J 21 80 | 74 74 d 1H J 81 | 51 50 q 1H J 51 | 34 34 d 1H J 57 | 31 31 dd 1H J 50 109 | 29 28 dd 1H J 51 108
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CCOc1ccccc1-c1cc(OC)c(C(=O)N2Cc3cccn3Cc3ccccc32)cc1Cl
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ir: 1 1 1 1 1 8 6 2 2 1 4 2 1 1 2 1 0 1 1 3 2 1 2 1 1 1 1 1 1 1 1 1 3 15 4 9 4 4 4 10 20 25 100 13 14 19 2 2 1 2 2 0 1 0 1 3 1 1 0 2 1 2 2 2 2 0 5 3 19 15 6 1 4 4 7 2 3 6 2 1 2 0 2 14 3 1 0 1 4 5 5 5 4 19 2 1 1 2 3 0 1 1 1 1 1 2 2 7 1 0 0 3 5 1 2 1 1 1 1 1 2 3 1 0 1 1 2 4 3 2 3 1 4 3 3 9 2 13 9 2 1 4 5 7 21 13 3 34 12 17 47 6 18 3 3 1 1 1 2 4 0 0 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 0 0 0 0 0 0 1 0 0 0 0 1 1 1 2 0 2 4 3 2 8 8 29 58 41 10 13 15 7 12 1 1 0 0 1 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 s 1H | 76 76 dd 1H J 13 77 | 74 73 td 1H J 13 77 | 73 72 m 5H | 71 70 td 1H J 18 72 | 70 69 dd 1H J 12 78 | 68 67 ddt 1H J 9 18 49 | 64 63 ddt 1H J 9 18 71 | 61 60 dd 1H J 48 71 | 52 51 d 2H J 9 | 51 51 d 2H J 7 | 41 40 q 2H J 63 | 39 39 s 2H | 14 13 t 3H J 62
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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C/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
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ir: 0 5 5 5 6 5 17 9 2 4 5 2 3 5 16 6 3 3 4 2 1 3 4 2 9 3 4 2 2 3 4 2 4 4 5 2 3 7 4 3 7 4 3 2 2 4 3 2 3 4 3 2 3 5 8 10 33 10 3 3 3 4 2 5 4 31 10 9 9 8 3 1 3 4 5 2 3 3 2 2 3 4 3 4 8 4 2 3 4 4 2 2 4 4 4 4 5 3 2 3 4 3 4 3 9 4 3 2 4 3 1 3 4 3 3 4 5 3 4 9 6 8 7 4 5 4 9 5 5 2 1 3 4 2 1 3 4 2 1 4 11 3 4 31 21 4 4 4 5 42 4 14 15 12 7 5 4 2 3 4 12 1 5 8 3 2 2 3 3 1 2 3 3 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 2 2 4 3 2 3 5 5 4 10 9 34 100 20 12 6 4 4 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 81 80 m 2H | 77 76 dd 1H J 47 82 | 73 72 m 3H | 71 71 dd 1H J 21 122 | 69 68 dq 1H J 59 148 | 59 58 dq 1H J 15 146 | 19 19 dd 3H J 15 59
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C)(O)C(=O)c1ccc(OCCOCCOCCOCCCl)cc1
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ir: 1 6 7 4 8 4 4 2 2 2 3 3 3 3 3 2 1 3 2 1 1 2 1 0 0 1 1 2 1 2 5 2 1 2 3 2 4 4 6 7 7 3 3 3 3 2 2 2 3 2 1 2 3 6 5 7 9 14 5 1 2 5 5 2 2 8 9 6 8 3 7 2 5 6 2 1 3 4 2 3 6 9 13 5 3 3 4 8 5 6 7 6 4 4 10 8 8 4 4 3 14 11 13 1 1 1 1 1 1 1 1 1 2 4 2 2 5 1 1 2 4 2 6 3 3 3 6 3 1 2 2 2 1 1 1 1 1 1 1 2 6 5 4 2 2 1 1 2 2 3 5 3 3 2 1 1 1 0 1 1 1 0 1 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 1 1 1 2 3 3 4 3 3 2 1 1 1 2 3 3 19 8 8 23 22 3 7 6 5 13 100 84 80 16 8 1 3 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 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; 1HNMR: 78 77 m 2H | 70 70 m 2H | 41 41 t 2H J 50 | 38 37 m 4H | 37 36 m 10H | 36 36 s 1H | 17 17 s 5H
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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COCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)s2)cc1
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ir: 2 2 3 2 2 2 2 2 4 4 3 3 5 8 5 5 4 2 9 7 29 24 19 41 12 3 1 2 2 2 2 4 2 1 2 2 2 2 1 1 1 2 2 2 2 2 1 2 2 2 3 3 17 16 12 8 12 5 3 3 3 3 2 1 2 4 4 3 6 21 3 2 2 3 5 5 5 12 8 8 5 3 2 1 2 2 5 3 4 6 4 2 3 5 2 2 2 2 1 1 1 1 1 1 2 1 2 3 3 3 2 3 3 3 10 25 10 3 3 3 6 3 2 4 5 6 4 2 2 2 1 1 1 1 1 1 1 1 1 2 4 5 24 8 10 5 3 6 66 16 10 5 4 5 2 1 1 1 1 1 1 1 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 3 2 2 1 3 2 1 2 5 14 12 31 62 28 12 4 3 3 2 4 9 76 100 14 0 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 m 2H | 79 78 m 4H | 71 70 m 2H | 40 40 t 2H J 63 | 34 34 t 2H J 61 | 33 33 s 2H | 18 17 tt 2H J 63 74 | 16 15 ddt 2H J 59 73 81 | 14 14 dq 2H J 70 82 | 13 12 pd 2H J 11 74
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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CC(C)(C)C(O)C(CS(=O)(=O)c1ccccc1)n1cncn1
|
ir: 20 7 4 6 5 5 9 7 10 17 16 40 37 21 3 6 3 2 3 4 8 3 5 2 3 2 1 5 3 5 35 54 21 4 0 7 6 68 7 8 41 2 6 19 19 8 5 4 2 1 1 3 2 1 2 4 1 0 2 8 9 0 12 11 15 0 70 37 25 26 8 2 4 7 4 3 2 12 5 4 2 3 5 6 10 100 4 30 28 33 21 5 28 30 11 9 7 13 13 38 64 16 6 7 3 3 3 3 4 5 5 2 2 3 4 4 6 3 7 8 8 9 14 24 5 4 9 2 3 9 12 7 8 5 15 71 5 2 2 2 2 4 5 25 4 4 4 1 2 2 2 1 1 2 1 1 1 2 4 5 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 3 3 2 4 7 15 8 6 6 7 5 9 14 34 44 40 20 25 33 8 5 2 4 3 22 4 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 82 81 dd 1H J 7 16 | 79 79 m 2H | 79 78 d 1H J 18 | 77 76 m 1H | 76 75 m 2H | 51 50 m 1H | 39 39 d 1H J 62 | 38 37 dd 1H J 71 159 | 37 36 m 1H | 36 35 dd 1H J 71 159 | 10 10 d 9H J 16
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
|
O=C(NCC1CCOCC1)c1cnc(N[C@@H]2C[C@H]3CC[C@@H]2C3)nc1C(F)(F)F
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ir: 22 6 5 7 4 3 5 12 16 10 5 12 9 4 4 3 6 6 4 15 21 33 47 25 31 20 12 4 4 4 10 40 13 3 6 0 4 6 9 19 18 86 45 50 20 8 6 7 5 1 6 5 3 6 5 13 7 5 4 7 6 2 2 10 5 3 2 3 1 0 2 12 2 8 9 6 1 3 3 3 11 4 2 2 1 1 2 2 1 1 2 3 4 14 15 6 3 10 68 3 7 1 3 11 41 11 17 6 5 17 8 4 6 5 4 2 5 4 4 3 8 6 10 7 15 14 10 21 7 8 8 9 4 7 7 5 3 5 9 26 4 11 18 5 4 8 16 23 83 6 11 5 54 23 6 2 2 5 22 100 7 1 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 3 4 3 2 4 5 11 3 9 30 5 2 2 1 0 1 1 1 0 1 1 1 0 1 2 1 2 2 3 1 1 3 3 3 4 14 10 42 35 11 4 3 2 2 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 89 89 s 1H | 81 81 t 1H J 60 | 58 57 d 1H J 66 | 41 40 tddd 1H J 18 33 50 66 | 37 37 ddd 2H J 29 57 110 | 35 34 ddd 2H J 30 57 112 | 34 33 dd 2H J 42 60 | 21 21 m 2H | 21 20 m 2H | 18 17 m 5H | 17 16 ddt 1H J 42 60 126 | 16 15 m 4H | 14 13 dddd 1H J 22 41 62 126
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You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra.
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