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Cc1ccc2[nH]nc(C)c2c1-c1nc(O)c2c(n1)CCN(c1cc(C(F)F)nn1C)C2 | ir: 1 1 2 1 4 7 9 7 3 1 2 2 2 2 4 3 15 13 4 6 2 2 4 2 3 4 8 7 1 1 1 1 2 3 2 2 0 1 2 1 1 4 4 2 1 1 6 0 1 5 9 15 8 17 4 2 3 1 2 3 4 3 3 1 2 2 3 5 2 2 3 9 7 2 18 7 9 4 2 2 2 1 5 6 2 1 3 4 2 1 0 1 1 1 1 1 2 17 3 3 1 2 1 4 6 1 3 5 4 5 9 4 2 1 2 1 3 2 2 2 4 1 2 2 2 2 1 2 1 1 1 1 2 4 4 2 1 2 0 1 1 1 5 4 2 2 4 2 4 29 3 14 11 1 1 1 2 2 1 11 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 3 8 3 7 4 1 1 1 1 0 4 100 10 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 2 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 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 0 0 0 1; 1HNMR: 75 74 d 1H J 75 | 72 72 dq 1H J 9 75 | 68 68 d 1H J 7 | 56 55 dt 1H J 13 26 | 43 43 s 2H | 40 39 m 3H | 38 38 s 3H | 28 27 m 3H | 26 26 s 3H | 24 23 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C(=C\c1ccccc1)c1nnn(-c2cccc(Cl)c2)n1 | ir: 3 2 3 3 1 2 3 2 4 3 5 5 3 2 2 2 4 6 2 2 2 3 2 2 2 2 2 2 5 6 6 3 9 7 6 0 21 2 4 12 8 30 19 8 4 1 7 51 7 5 3 1 2 2 2 2 2 2 2 1 2 2 2 3 2 2 3 8 12 4 2 3 3 3 2 2 2 7 8 4 3 4 5 2 2 2 2 4 2 2 2 5 14 4 2 2 2 2 5 2 3 3 6 9 2 2 2 2 2 2 1 2 2 2 1 3 3 3 4 4 5 3 3 3 3 2 3 22 12 5 5 13 5 8 6 8 6 3 7 4 4 24 11 35 15 5 4 2 2 3 4 13 4 3 3 7 3 2 2 2 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 3 3 3 10 13 20 36 100 45 7 7 6 3 3 4 3 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 79 ddd 1H J 9 20 84 | 77 77 t 1H J 21 | 75 75 q 1H J 15 | 75 74 m 3H | 73 73 m 2H | 73 72 m 2H | 24 24 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C/C=C/C#CC(C)(C)C)Cc1cccc(Br)c1 | ir: 4 4 34 5 10 4 2 2 3 5 11 5 5 3 3 2 5 7 2 1 0 1 0 3 11 1 1 0 1 1 7 12 1 4 15 19 6 1 1 2 2 2 1 3 13 11 14 10 30 5 5 3 5 4 6 3 5 0 1 2 1 2 5 2 5 6 18 38 16 5 5 3 5 6 9 8 38 17 3 15 43 6 9 3 14 35 4 2 3 3 6 18 4 11 15 38 16 29 10 7 4 1 1 2 5 3 24 1 2 1 1 1 0 1 1 1 2 7 8 13 12 7 6 3 23 19 3 7 13 5 17 7 7 3 1 1 3 1 2 19 31 7 2 1 0 2 1 1 1 1 1 5 2 6 8 2 1 2 4 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 3 1 3 4 1 2 3 1 1 1 3 11 6 16 21 55 33 100 43 19 12 5 3 2 3 2 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 73 72 m 2H | 58 57 m 2H | 37 37 d 2H J 8 | 33 33 dd 2H J 16 37 | 23 23 s 3H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C1CCC(Nc2nccc(-n3cc(S(N)(=O)=O)c4ccccc43)n2)CC1)S(C)(=O)=O | ir: 2 4 7 5 5 6 5 14 9 3 7 4 7 9 5 6 5 6 7 5 3 3 2 2 2 2 2 4 2 2 2 1 2 3 4 3 2 3 3 2 1 2 3 7 7 6 3 1 3 4 7 6 23 100 20 16 6 8 36 6 4 3 2 5 4 4 2 3 8 3 2 3 6 2 6 21 5 7 7 10 28 35 11 4 6 5 3 4 12 12 6 17 12 7 14 12 11 12 4 5 13 4 3 10 22 12 13 3 5 3 5 8 3 1 1 3 3 5 4 6 13 16 4 13 1 4 1 2 4 4 4 4 4 4 3 7 19 26 30 14 4 1 5 7 14 6 5 40 8 19 9 31 12 3 2 3 2 2 22 4 3 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 3 1 1 2 1 2 1 2 1 0 2 4 2 4 4 8 12 11 15 7 2 1 3 1 1 0 1 2 1 1 1 3 2 0 2 9 14 29 6 5 20 20 14 28 15 4 3 2 2 2 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 86 s 1H | 85 84 d 1H J 46 | 82 82 dd 1H J 14 69 | 76 75 dd 1H J 15 64 | 75 74 td 1H J 14 71 | 74 73 ddd 1H J 13 62 73 | 71 71 d 3H J 53 | 60 60 d 1H J 70 | 39 38 dp 1H J 61 70 | 35 34 pq 1H J 15 74 | 28 27 d 3H J 14 | 27 27 s 2H | 20 18 m 4H | 18 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC[C@@H](Nc1ncnc2c(C(N)=O)ccnc12)c1ccc(F)c(C(F)(F)F)c1 | ir: 2 1 2 3 0 3 5 3 1 6 8 7 8 3 5 2 1 2 3 4 1 4 5 7 6 13 9 2 15 28 13 24 19 11 3 6 15 24 12 27 11 5 6 7 3 4 6 4 2 3 5 8 6 2 22 6 7 12 5 1 2 4 4 1 2 2 2 9 3 1 2 2 1 2 3 3 2 2 7 5 5 2 6 2 1 1 2 8 2 1 3 1 1 1 0 1 3 10 5 20 29 5 2 4 17 45 5 2 1 4 1 5 7 3 8 8 29 6 18 12 8 8 6 47 12 4 3 2 2 4 2 1 2 5 9 6 4 3 4 36 29 7 20 2 3 1 6 1 1 11 6 4 2 2 2 10 3 0 18 6 4 97 7 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 2 2 1 5 5 7 13 6 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 2 22 8 6 2 6 5 8 19 85 6 4 4 8 100 9 2 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 d 1H J 53 | 85 85 s 1H | 81 81 s 2H | 80 79 d 1H J 55 | 77 76 ddt 1H J 9 21 30 | 75 74 d 1H J 82 | 73 72 m 1H | 72 71 dd 1H J 73 101 | 52 51 m 1H | 41 40 dt 1H J 64 73 | 33 32 ddd 1H J 42 64 132 | 31 31 dp 1H J 52 71 | 31 30 ddd 1H J 44 64 134 | 12 11 dd 6H J 52 133 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nnc2n1-c1sc(CCC(=O)O)cc1C(c1ccccc1Cl)=NC2C | ir: 6 3 2 4 7 5 6 4 6 4 3 4 5 4 2 4 9 4 5 6 11 70 11 11 12 5 3 6 4 2 2 7 6 1 2 4 4 3 2 4 5 3 27 6 3 2 2 4 3 1 3 5 2 1 2 4 3 1 3 4 2 0 2 3 2 1 3 5 4 2 3 4 2 6 10 6 11 4 5 10 6 4 5 4 2 6 6 4 6 3 3 3 2 2 4 4 1 2 5 3 3 8 4 4 1 2 4 3 1 2 4 3 5 4 5 3 6 4 6 2 3 9 13 4 1 4 4 2 1 3 5 4 1 4 5 3 13 6 4 3 2 4 4 20 11 12 9 6 15 9 7 2 2 3 2 1 2 3 4 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 3 3 2 3 3 3 2 3 4 7 5 3 4 9 5 4 44 9 17 5 3 3 4 2 6 100 56 9 6 1 0 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 77 76 dd 1H J 17 70 | 75 74 dd 1H J 15 79 | 74 74 td 1H J 16 73 | 74 73 td 1H J 16 77 | 67 67 t 1H J 9 | 48 47 q 1H J 76 | 31 30 td 2H J 9 82 | 27 27 t 2H J 82 | 26 25 s 2H | 17 17 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1O[C@@H](CO)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1 | ir: 1 2 7 4 2 3 26 12 4 4 7 5 2 18 3 3 5 3 2 3 2 7 2 3 9 3 2 1 1 2 1 2 1 2 1 1 4 2 3 11 3 3 2 38 3 10 9 100 20 2 6 3 5 5 6 23 6 5 1 1 1 2 1 1 1 2 1 2 3 2 1 3 2 3 6 32 3 2 0 1 4 7 9 3 7 4 24 80 5 3 4 1 2 5 8 1 5 5 4 4 4 3 6 13 9 21 3 9 3 3 2 9 2 2 4 5 3 6 2 3 6 4 3 4 7 2 3 1 2 1 1 3 3 10 12 2 3 9 2 2 2 10 3 6 3 1 10 5 5 7 8 7 4 7 18 3 6 8 2 22 6 19 5 2 2 2 1 1 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 0 1 2 2 1 2 5 2 3 2 8 14 56 42 17 5 3 1 2 11 79 40 6 2 1 2 1 1 1 1 2 1 2 4 5 10 5 26 11 4 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 99 98 s 1H | 80 80 d 1H J 24 | 79 78 dd 1H J 16 73 | 78 77 dp 1H J 13 106 | 77 77 t 2H J 42 | 76 76 ddd 1H J 15 68 106 | 74 74 dd 1H J 22 84 | 73 73 m 1H | 51 50 m 1H | 42 42 dd 1H J 19 122 | 40 39 m 3H | 38 37 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](NC(=O)c1ncc2cc(Sc3ccccc3)ccc2c1O)C(=O)O | ir: 1 2 2 2 0 2 2 2 2 3 2 4 6 3 3 7 5 13 12 15 19 48 17 6 2 3 3 2 5 3 5 3 16 29 7 3 5 3 2 3 7 2 5 9 2 2 1 0 7 4 3 0 1 2 8 3 13 7 2 8 3 2 1 1 1 1 1 2 5 10 3 1 2 3 3 3 8 6 10 5 3 9 9 12 11 7 4 4 3 2 3 9 3 4 2 2 4 2 0 1 1 1 1 2 2 1 2 2 2 2 2 2 2 2 6 1 2 2 7 10 5 9 4 7 4 2 1 2 2 1 1 1 1 2 14 2 2 1 2 12 3 2 6 22 2 5 6 17 8 9 4 8 3 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 2 3 1 3 6 8 33 8 5 2 1 3 0 2 13 100 71 15 0 1 2 1 0 1 1 1 0 2 5 3 7 6 14 7 1 3 2 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 89 88 d 1H J 92 | 88 87 d 1H J 18 | 82 82 d 1H J 73 | 76 76 t 1H J 19 | 74 73 m 2H | 73 73 m 3H | 72 72 m 1H | 46 45 dq 1H J 62 93 | 14 14 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccc2cnccc12 | ir: 0 1 1 1 8 1 1 1 0 1 5 9 3 17 4 4 4 4 13 7 9 26 100 51 19 2 1 3 18 3 2 2 1 0 1 1 2 1 2 2 3 3 4 2 1 3 7 1 5 2 2 1 2 1 1 0 1 1 1 1 0 1 1 1 1 0 1 1 2 2 1 4 1 9 7 4 0 36 44 17 5 3 1 1 3 4 1 1 2 3 3 2 2 1 0 1 1 7 1 6 1 1 0 1 2 3 1 3 1 4 0 16 1 9 0 1 1 1 4 5 4 8 1 1 1 1 0 1 1 3 2 3 3 1 0 1 1 1 4 1 4 1 1 8 6 9 4 8 13 6 6 2 1 1 1 1 1 1 5 3 6 2 1 1 1 1 24 1 14 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 1 0 1 1 1 1 2 11 11 15 6 6 2 1 1 1 3 44 11 27 5 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 93 92 t 1H J 16 | 88 87 dd 1H J 15 48 | 82 81 m 2H | 80 79 dd 1H J 12 81 | 75 75 t 1H J 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2cnccn2)cn1 | ir: 1 1 1 2 1 4 14 15 8 2 1 3 7 20 100 65 16 9 6 2 1 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 2 1 1 1 0 1 1 0 0 1 1 0 0 1 3 1 1 1 4 2 3 3 2 2 2 1 2 2 14 5 6 7 7 5 24 38 2 2 1 1 1 1 7 1 1 1 7 1 1 1 1 1 1 1 21 1 2 1 0 0 1 1 0 0 4 2 1 1 1 1 0 1 1 1 2 23 52 2 1 3 7 2 1 1 3 3 9 6 1 2 20 32 1 1 1 7 5 1 0 1 1 0 1 3 5 5 1 1 1 1 0 1 1 3 19 4 5 1 0 1 1 1 0 1 0 2 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 3 1 3 2 2 6 7 15 8 2 2 2 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 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 93 93 d 1H J 13 | 87 87 d 1H J 35 | 87 86 dd 1H J 14 34 | 81 81 s 1H | 77 77 s 1H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(Nc2cc(Cl)c(Sc3ccc(C(F)(F)F)cc3)c(Cl)c2)n[nH]1 | ir: 2 2 5 2 1 2 6 5 5 3 5 3 6 7 13 5 5 4 3 4 2 3 5 3 3 3 3 3 1 3 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 4 15 66 5 6 8 3 5 5 4 2 3 3 18 16 18 20 12 5 3 3 5 5 9 14 17 24 8 5 5 2 1 3 7 3 1 3 6 5 9 5 4 3 14 11 30 13 23 44 22 6 3 7 3 3 16 11 19 4 4 19 6 0 3 6 3 17 17 6 4 5 3 5 6 3 4 12 3 76 9 3 4 3 3 2 1 1 2 2 1 1 2 4 6 11 17 28 9 3 4 4 2 3 7 2 0 1 2 2 6 13 4 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 1 1 2 1 1 1 2 1 1 3 5 2 1 3 5 27 34 10 6 6 2 4 5 5 3 11 3 15 17 11 5 4 2 3 4 17 3 4 4 3 9 14 13 10 11 12 100 14 9 4 3 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 82 82 s 1H | 76 75 q 5H J 10 | 72 72 s 2H | 69 69 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nnc2c(Cl)nccn12 | ir: 14 6 2 11 19 8 16 11 10 5 5 7 8 6 5 6 24 28 63 40 93 14 5 13 13 2 3 9 8 3 6 11 9 3 3 8 7 1 3 8 7 2 4 10 10 26 38 14 9 5 10 17 10 9 9 8 6 2 5 9 5 2 5 8 4 1 6 7 5 5 7 13 6 2 6 6 4 6 14 100 83 40 14 8 4 3 7 7 3 4 11 9 3 6 9 7 3 4 7 7 6 5 7 6 6 20 37 8 0 6 13 9 19 12 13 7 6 7 18 16 3 6 11 9 65 46 24 8 7 9 15 10 16 8 9 11 11 27 50 5 3 17 23 15 2 9 8 3 5 16 64 40 5 15 9 5 5 25 29 2 4 8 5 1 4 8 5 1 5 8 5 2 5 8 5 1 5 8 4 1 5 7 4 2 5 7 4 2 6 7 3 2 6 7 3 3 6 6 3 3 6 6 3 3 6 6 2 3 7 6 2 4 7 5 2 4 7 5 2 4 7 5 2 4 8 5 1 4 8 4 2 5 8 4 2 5 7 4 2 5 7 4 2 5 7 4 2 6 7 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 5 7 8 5 7 7 6 3 5 8 9 6 6 7 7 3 8 15 17 7 15 22 11 14 47 65 13 6 6 7 5 3 5 8 4 2 6 7 4 3 6 7 4 3 6 6 3 3 6 6 3 3 6 6 3 4 6 6 3 4 7 5 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 4 2 5 7 4 2 5 7 4 2 5 7 4 3 5 6 4 3 5 6 4 3 6 6 3 3 6 6 3 3 6 6 3 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 2 4 7 5 2 4 7 5 2; 1HNMR: 83 83 d 1H J 73 | 79 78 d 1H J 73 | 31 30 q 2H J 71 | 15 14 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(N)Cc1ccc(Oc2ccc(C#N)cc2)cc1 | ir: 2 3 3 2 1 2 2 3 2 2 2 2 1 3 3 2 2 2 2 1 1 2 3 2 3 6 3 2 2 3 2 2 4 7 4 2 3 16 6 2 2 3 2 1 2 2 2 2 7 10 2 0 2 4 5 4 42 31 33 35 9 10 5 6 6 5 9 55 17 8 4 2 3 15 2 2 2 2 2 2 2 2 1 1 2 2 2 2 16 2 17 4 2 2 3 2 2 3 5 10 6 2 3 2 3 8 4 2 2 2 1 7 2 2 1 2 2 2 2 3 4 3 1 4 7 10 21 10 12 27 3 32 31 59 15 2 3 2 3 2 2 3 3 3 2 6 22 15 47 6 3 2 4 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 1 1 2 2 2 2 1 2 3 2 1 1 1 1 2 2 2 1 2 2 1 2 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 3 3 5 8 4 22 64 10 5 6 4 2 3 2 2 3 3 3 3 10 80 19 14 9 5 11 5 13 69 100 8 2 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2; 1HNMR: 77 77 m 2H | 72 71 m 4H | 68 68 m 2H | 28 28 t 2H J 9 | 12 12 d 7H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCn1c(C)nc2c1CC(C(=O)OCC)CC2=O | ir: 10 10 2 6 13 7 3 17 19 9 15 30 51 25 24 11 20 16 7 17 10 8 12 12 10 1 5 11 18 18 9 12 9 4 2 7 4 7 6 6 7 5 7 8 9 3 3 6 4 4 4 9 11 4 4 8 4 1 8 21 4 2 6 17 9 3 9 18 14 17 14 20 18 23 28 18 14 12 5 5 8 7 79 13 2 1 7 54 11 7 8 8 1 3 10 7 6 7 8 6 2 4 9 9 6 10 17 43 26 25 58 100 33 14 15 17 14 36 47 43 15 10 11 13 8 10 8 5 9 16 24 16 12 7 51 48 63 32 39 36 16 20 35 20 58 25 33 7 4 5 4 2 2 5 16 1 3 5 6 1 3 5 3 0 3 5 3 1 3 5 3 0 3 5 2 0 3 5 2 0 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 1 4 4 1 1 4 4 2 1 4 4 1 2 5 3 1 2 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 1 3 4 2 1 4 4 1 2 4 4 1 3 4 4 3 5 11 5 8 11 15 14 7 10 13 17 11 20 36 54 16 38 27 9 8 13 33 10 5 16 5 5 3 4 6 2 1 3 4 2 1 4 4 1 2 3 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 59 58 ddt 1H J 64 108 163 | 53 52 dq 1H J 16 108 | 51 50 dq 1H J 14 161 | 46 46 dt 2H J 14 63 | 42 41 m 2H | 34 33 m 1H | 33 33 m 1H | 31 30 m 1H | 30 29 m 1H | 28 27 m 1H | 25 25 s 2H | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)C1CCCCCCCCC(CC)(CC)C=N1 | ir: 1 3 2 1 1 1 2 3 1 2 2 1 2 1 2 0 1 1 2 3 1 1 1 2 1 2 2 1 1 1 2 1 2 3 3 11 9 13 5 6 10 5 5 5 5 3 6 2 3 1 5 8 8 1 1 1 2 5 2 0 3 2 1 1 1 1 3 2 4 5 6 4 2 3 2 1 3 8 3 1 2 2 3 8 22 12 2 2 6 7 9 3 2 10 4 2 2 3 4 6 8 8 8 5 9 3 9 6 14 23 7 23 32 13 21 14 14 20 6 15 7 15 14 16 3 14 11 6 7 2 7 2 3 3 4 2 3 3 2 2 1 1 1 1 1 1 1 0 1 1 1 2 2 4 8 48 12 3 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 2 7 6 8 4 8 14 12 5 9 10 6 8 11 100 42 25 13 19 3 4 3 2 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 h 1H J 10 | 30 29 dt 1H J 66 88 | 18 17 m 1H | 17 16 m 2H | 16 13 m 21H | 13 12 m 2H | 9 8 m 12H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C=CC#N)cc1 | ir: 1 2 4 3 1 4 7 5 3 10 15 12 5 7 5 2 1 4 4 3 1 3 3 1 1 3 4 2 1 4 5 2 2 4 4 3 10 8 9 6 12 13 7 3 2 5 4 0 2 5 3 0 3 6 10 39 41 9 7 0 4 7 7 5 4 6 3 2 5 26 6 2 3 3 2 1 3 4 2 1 3 3 1 1 4 3 4 5 4 6 6 3 3 3 1 2 5 4 1 2 4 3 4 14 9 4 3 3 4 3 1 2 4 2 0 2 4 2 0 4 5 3 0 3 5 6 7 7 5 2 1 3 5 6 7 3 3 1 2 3 3 1 1 4 4 6 23 6 4 4 12 21 40 23 9 17 3 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 13 30 2 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 3 2 2 3 2 1 2 3 2 2 3 4 4 12 11 37 62 50 100 14 4 5 5 5 2 0 2 3 2 1 3 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 75 74 m 2H | 73 73 dd 1H J 9 136 | 69 69 m 2H | 58 58 d 1H J 136 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCC1=CCC=C1 | ir: 6 9 5 6 3 4 3 3 2 3 2 1 0 1 3 3 4 7 23 22 17 18 10 6 2 2 4 9 25 17 32 11 17 6 7 3 3 2 2 2 4 6 7 3 1 2 1 2 3 2 2 2 3 2 7 5 3 9 7 7 7 7 19 24 25 4 7 12 6 4 7 7 2 2 1 4 3 1 0 1 1 2 1 1 2 3 1 2 4 3 13 10 12 9 7 28 45 13 11 20 12 11 4 12 3 3 3 2 2 5 18 42 43 36 25 6 3 11 7 18 37 16 12 27 28 21 4 4 3 2 1 4 7 9 18 26 9 7 18 14 14 3 15 79 89 35 26 15 11 10 14 3 4 3 3 4 13 5 3 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 2 1 3 2 5 7 15 5 15 9 6 4 9 15 12 48 37 71 100 41 20 15 9 11 5 4 2 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 67 66 dq 1H J 9 84 | 61 60 m 2H | 37 36 s 2H | 29 29 td 2H J 9 48 | 26 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCc2nc(Cl)c(C(=O)NN)c(-c3ccccc3)c2C1 | ir: 11 7 4 13 9 6 3 5 7 4 10 6 7 6 4 5 6 6 8 7 7 43 0 8 10 6 15 38 11 12 20 21 42 28 17 15 18 3 23 16 100 52 13 17 12 14 18 11 11 6 9 10 7 5 5 10 5 3 6 8 9 8 33 25 18 15 43 36 30 24 9 14 10 6 7 8 7 10 12 8 3 6 32 15 16 12 13 8 6 7 30 8 5 4 9 7 4 4 8 7 5 5 9 6 8 10 8 8 5 8 16 6 4 6 8 6 10 6 9 10 5 6 12 10 3 7 9 6 3 10 25 19 28 55 93 18 8 9 6 6 8 16 73 41 20 12 11 8 26 19 16 78 18 32 41 4 6 8 5 3 5 6 5 3 4 6 5 3 4 6 4 2 4 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 5 3 4 5 5 4 3 5 5 3 4 6 5 3 4 5 5 3 4 6 5 3 4 6 4 3 4 6 4 3 4 6 4 3 4 6 4 3 4 6 4 3 5 6 4 3 5 6 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 6 6 4 6 8 6 3 5 7 10 6 8 8 20 12 36 60 23 9 8 7 6 4 6 7 5 4 5 7 5 5 31 27 5 7 7 10 8 11 23 22 47 11 13 7 5 6 5 5 3 4 5 5 4 4 6 5 4 4 6 5 3 4 6 4 3 4 6 4 3 4 6 4 3 4 6 4 3 4 6 4 3 5 5 4 3 5 5 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 3 4 5 5 3 4 5 5 3 4 5 5 3 4 5 5 3 4 6 4 3 4 6 4 3; 1HNMR: 91 90 t 1H J 40 | 75 75 m 2H | 75 74 m 2H | 74 73 m 1H | 46 45 d 2H J 40 | 31 30 m 1H | 30 28 m 2H | 27 26 m 1H | 20 19 m 2H | 18 16 m 1H | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1onc(-c2ccc(F)cc2)c1CNc1cc(C(N)=O)[nH]n1 | ir: 2 2 2 2 3 4 6 3 3 2 5 6 10 4 7 8 9 13 8 6 4 5 4 3 2 2 1 1 2 1 1 2 1 1 1 3 2 3 4 8 20 27 18 5 2 2 1 1 1 1 3 5 2 4 4 19 5 2 2 3 2 2 2 1 1 0 1 2 5 1 2 2 2 1 4 6 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 4 10 4 1 1 1 2 1 0 1 1 1 1 1 2 2 2 5 4 3 6 3 6 3 2 5 3 3 3 3 7 2 5 11 8 2 7 2 1 1 0 1 1 1 1 2 5 0 6 26 39 13 19 3 1 5 5 13 31 5 2 6 63 20 5 5 2 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 9 25 10 7 8 4 2 2 2 1 1 1 1 1 1 1 1 1 7 6 3 1 2 3 12 11 25 40 10 10 23 67 100 9 2 2 2 2 0 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 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; 1HNMR: 76 75 m 2H | 74 73 s 2H | 72 71 m 2H | 63 63 s 1H | 60 59 t 1H J 78 | 51 51 d 2H J 77 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccccc1-n1nnnc1C | ir: 23 10 1 9 18 17 2 9 15 28 4 18 20 25 14 9 15 6 15 13 13 5 4 10 11 4 3 9 10 3 7 11 10 3 3 11 10 2 4 12 17 8 20 100 9 20 5 10 7 2 6 11 7 1 6 11 7 4 7 12 7 6 8 13 8 1 9 14 9 7 19 13 8 7 21 36 9 4 9 21 5 4 9 10 6 4 10 9 10 4 10 9 3 4 10 8 2 7 11 8 2 8 16 8 2 6 11 7 0 47 14 8 10 12 13 13 20 17 16 13 4 8 12 9 9 11 12 7 8 12 13 28 9 8 12 9 5 22 10 6 5 10 26 4 54 16 10 16 8 10 26 5 5 10 8 3 6 10 7 3 6 17 14 1 6 11 7 2 6 10 6 1 6 11 6 2 7 11 5 2 7 11 5 2 7 10 5 3 8 10 5 3 8 9 4 4 8 9 4 4 9 9 5 4 9 8 3 5 9 8 3 5 10 7 3 5 10 7 2 6 10 7 2 6 10 7 2 6 11 6 2 7 10 6 2 7 10 6 3 7 10 5 3 7 9 5 3 8 9 5 4 8 9 4 4 8 8 4 4 9 8 4 5 9 8 4 5 10 8 3 12 10 8 4 7 11 9 4 8 13 9 2 8 35 19 4 11 99 48 10 11 11 6 4 7 9 5 3 7 9 5 4 7 9 5 4 8 8 5 4 8 8 4 4 8 8 4 5 9 8 4 5 9 7 4 5 9 7 3 5 9 7 3 6 9 7 3 6 10 6 3 6 10 6 3 6 10 6 3 7 9 6 3 7 9 5 4 7 9 5 4 7 9 5 4 8 8 5 4 8 8 5 5 8 8 4 5 8 7 4 5 9 7 4 5 9 7 4 6 9 7 3 6 9 7 3 6 9 6 3; 1HNMR: 80 79 ddd 2H J 15 72 88 | 75 74 td 1H J 14 71 | 74 74 td 1H J 16 72 | 44 43 q 2H J 64 | 27 27 s 2H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC[C@H](C)C(=S)OC | ir: 13 9 1 11 21 12 4 7 12 7 4 14 15 7 4 8 15 5 3 7 8 3 2 7 8 2 2 8 8 2 3 8 8 2 4 9 10 5 9 17 16 6 5 10 7 2 6 11 8 1 4 10 6 0 5 11 8 2 9 10 6 3 12 14 6 2 12 32 29 10 27 38 34 52 36 13 26 12 12 9 4 3 8 9 3 3 7 8 3 7 22 16 3 6 11 14 6 5 17 21 15 16 32 46 54 48 26 35 37 33 11 18 13 15 18 15 19 31 33 98 100 36 28 20 24 10 20 15 7 16 11 5 3 7 8 4 3 7 7 4 3 7 7 3 4 7 6 3 4 7 6 2 4 7 6 2 4 8 5 1 4 8 5 2 4 9 5 2 4 8 5 1 5 8 4 1 5 8 4 1 5 8 4 2 5 8 4 2 6 8 4 2 6 7 3 2 6 7 3 3 7 6 3 3 7 6 2 3 7 6 2 4 7 5 2 4 7 5 2 4 8 5 1 4 8 5 1 5 8 5 1 5 8 5 2 5 8 4 2 5 8 4 2 6 7 4 3 6 7 3 3 6 7 4 3 7 7 3 3 7 7 3 4 9 8 4 5 9 8 10 12 16 14 15 19 23 14 9 16 15 22 20 35 66 62 63 19 18 10 5 10 10 6 3 5 8 4 3 6 7 4 3 6 7 4 3 6 6 3 3 6 7 3 3 6 6 3 3 6 6 3 3 7 6 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 4 7 4 2 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 3 5 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 4 6 5 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2; 1HNMR: 39 39 s 2H | 25 24 h 1H J 71 | 19 18 dtd 1H J 66 85 134 | 17 15 dtd 1H J 66 85 134 | 15 14 m 1H | 14 12 m 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)Oc1ccccc1-n1ncc(C2CC2)c1CCl | ir: 2 3 6 4 1 4 0 1 8 5 2 2 1 2 6 9 5 5 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 6 4 3 5 6 15 23 57 15 4 7 4 3 2 1 1 1 1 1 1 1 1 1 12 4 5 8 2 1 1 2 3 11 3 2 2 2 10 67 68 13 45 18 2 1 2 3 3 11 13 2 2 2 1 1 1 1 1 1 1 1 1 6 3 1 3 1 1 1 2 2 1 2 9 0 1 2 1 3 4 2 2 0 3 3 3 1 1 2 2 15 48 2 1 2 1 1 1 1 2 2 5 17 2 1 3 1 3 11 3 2 3 68 11 10 4 3 1 4 2 1 1 1 1 19 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 2 5 1 1 1 1 3 10 6 2 7 10 15 100 52 1 6 4 3 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 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; 1HNMR: 77 76 s 1H | 76 76 dd 1H J 14 73 | 74 73 td 1H J 13 71 | 73 72 td 1H J 15 73 | 72 72 dd 1H J 13 73 | 67 66 s 0H | 48 48 s 2H | 30 29 m 1H | 9 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(O[C@@H]2CC[C@@H](C(=O)NCc3ccccc3)CC2)cc(Cl)cc1C(=O)O | ir: 3 3 2 3 3 3 2 3 2 3 3 3 3 3 5 6 10 10 8 9 10 10 23 40 9 7 8 9 5 2 6 9 6 4 8 5 11 10 6 4 10 4 4 3 3 2 3 2 3 2 3 2 3 4 3 3 3 2 2 2 2 2 2 2 2 4 8 10 4 4 3 3 3 3 3 3 5 7 18 10 3 3 3 3 2 3 2 3 6 6 4 3 3 3 3 3 4 4 5 8 3 3 2 2 2 2 4 3 3 4 3 3 5 4 4 4 3 4 5 6 8 8 4 6 4 3 3 3 3 2 3 2 3 2 4 9 3 3 3 3 3 4 26 14 12 60 10 12 9 5 4 2 3 3 2 2 2 4 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 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 3 3 3 3 1 3 4 4 11 10 9 14 24 14 7 4 2 3 5 2 0 24 100 10 5 2 2 3 3 2 2 3 3 4 4 5 17 10 4 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 78 77 d 1H J 22 | 74 72 m 5H | 70 69 d 1H J 22 | 69 69 t 1H J 58 | 46 45 m 1H | 44 43 m 2H | 25 24 s 2H | 24 23 ddpd 1H J 13 23 44 71 | 20 19 m 4H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(C)Cc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1 | ir: 9 6 3 9 8 15 10 21 66 16 8 15 15 21 11 8 20 10 12 31 7 9 27 19 11 13 3 4 4 7 4 2 6 11 48 23 26 13 8 7 7 12 6 4 3 5 3 3 9 16 11 7 34 32 17 18 12 24 10 2 2 1 2 5 3 2 3 2 3 8 6 3 9 4 3 5 5 5 1 6 5 4 4 13 7 15 19 11 14 12 27 21 35 25 28 47 7 16 34 99 22 19 25 21 6 4 1 2 3 2 2 3 3 5 15 13 19 17 25 8 30 6 9 13 5 13 5 9 3 6 12 10 15 20 19 14 17 22 20 9 8 5 42 17 9 7 4 36 29 25 21 4 6 21 5 4 2 1 1 6 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 4 4 8 4 5 3 4 8 9 29 18 27 53 58 37 4 2 3 3 3 0 3 2 3 2 3 3 1 1 2 3 4 4 3 10 16 36 100 86 37 13 17 11 5 3 2 2 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1; 1HNMR: 72 71 m 5H | 67 66 dt 1H J 10 87 | 60 59 t 1H J 59 | 46 45 dt 2H J 8 59 | 38 38 td 4H J 32 57 | 37 36 d 2H J 9 | 31 30 t 2H J 57 | 30 29 m 3H | 23 23 d 3H J 14 | 12 11 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1C2CCC1CC(C(C)=O)C2 | ir: 12 19 14 12 12 10 6 10 8 8 22 7 5 15 12 22 10 9 10 8 7 8 2 3 4 0 1 3 6 8 3 5 3 1 1 3 4 0 1 3 2 0 1 3 2 0 1 6 5 1 6 5 3 1 2 4 4 3 2 5 4 11 17 2 3 1 6 4 8 16 10 10 19 25 29 8 2 3 3 2 1 1 2 2 0 0 2 3 4 11 3 3 3 2 4 5 3 2 3 3 0 2 5 3 3 4 4 24 36 49 53 20 19 12 28 14 4 16 13 6 3 20 25 43 27 12 6 5 8 13 12 6 22 18 9 5 2 6 9 22 33 100 25 8 8 4 4 3 1 9 100 95 5 2 1 2 1 2 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 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 1 1 1 1 0 2 1 0 1 1 1 1 1 2 1 0 1 3 2 3 2 5 4 3 8 9 17 8 7 7 18 25 13 16 64 4 4 4 2 0 2 2 2 1 1 2 1 1 2 2 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 42 41 q 2H J 66 | 41 40 tt 2H J 48 60 | 27 26 pq 1H J 15 73 | 24 23 ddd 2H J 61 73 128 | 22 21 d 3H J 14 | 20 19 m 4H | 19 18 m 2H | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2c(c1)C[C@H]1CSC(=Nc3cccc4cnccc34)N1C2 | ir: 12 5 7 11 16 7 2 9 12 7 4 8 18 12 6 7 9 6 3 17 19 3 2 11 11 10 4 13 8 3 3 10 13 9 5 8 6 2 4 13 12 24 53 15 13 11 40 27 8 0 6 12 6 7 8 9 9 5 7 10 4 0 5 10 5 1 5 10 12 15 9 11 10 17 15 16 8 5 6 8 13 12 8 8 6 5 11 17 19 37 11 8 3 8 15 9 3 5 14 14 6 6 8 7 2 6 8 7 20 8 16 34 50 25 25 21 8 14 12 11 7 9 9 5 1 6 8 5 2 7 18 10 20 22 10 4 5 13 17 17 13 16 11 14 19 10 23 59 38 51 10 3 4 8 6 2 5 13 12 9 4 8 5 1 4 8 9 3 4 8 4 0 4 8 4 0 5 8 4 1 5 7 4 1 5 7 3 1 5 7 3 2 6 7 3 2 6 6 2 2 6 6 2 3 6 6 2 3 7 5 2 3 7 5 1 3 7 5 1 4 7 5 1 4 8 4 1 4 8 4 1 4 7 4 1 5 7 4 1 5 7 3 2 5 7 3 2 5 6 3 2 6 6 3 2 6 6 2 3 6 6 2 3 6 5 2 3 6 5 2 3 8 6 2 6 15 7 4 4 9 7 4 7 22 13 11 18 100 63 43 9 12 6 3 6 7 4 2 6 7 4 2 6 7 3 2 6 6 3 2 6 6 3 3 6 6 3 3 6 5 2 3 6 5 2 3 6 5 2 3 7 5 2 4 7 5 1 4 7 4 1 4 7 4 1 4 7 4 2 5 7 4 2 5 6 3 2 5 6 3 2 5 6 3 2 5 6 3 3 5 6 3 3 6 5 3 3 6 5 2 3 6 5 2 3 6 5 2 4 6 5 2 4 7 4 2 4 7 4 2; 1HNMR: 91 91 t 1H J 17 | 87 86 dd 1H J 14 41 | 79 79 dt 1H J 17 81 | 79 78 d 1H J 42 | 76 75 t 1H J 81 | 75 74 dd 1H J 13 82 | 72 71 m 3H | 71 70 m 1H | 49 49 dd 1H J 8 129 | 47 46 dd 1H J 7 129 | 45 44 m 1H | 36 36 dd 1H J 14 114 | 32 31 m 2H | 29 28 ddd 1H J 8 61 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Oc2cc(Br)cnc2C#N)c(C)n1 | ir: 0 1 1 1 1 2 13 1 1 2 2 1 0 4 6 7 4 1 3 1 1 1 2 1 5 32 13 1 1 1 1 1 2 12 10 3 4 3 2 3 4 4 5 5 7 3 1 0 1 1 1 0 4 16 3 2 1 1 1 1 3 1 1 1 1 1 3 8 13 14 2 1 1 1 1 1 1 1 1 1 1 2 5 1 1 2 2 1 8 1 13 11 4 4 1 2 2 1 1 4 1 1 0 2 2 1 1 1 1 1 1 3 1 1 1 3 1 2 2 8 15 2 1 1 1 1 5 4 100 2 3 1 1 0 0 2 2 25 18 6 2 0 1 1 2 9 22 2 1 1 9 6 5 20 1 1 2 2 10 2 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 0 0 1 1 0 1 2 2 1 1 1 1 0 1 1 1 1 1 2 2 4 10 3 6 16 17 6 2 3 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 85 85 d 1H J 16 | 77 76 d 1H J 16 | 71 70 dq 1H J 8 81 | 69 69 d 1H J 81 | 25 25 d 3H J 7 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCOc1ccc(-n2cc(C(=O)OCC)cn2)cc1C#N | ir: 9 4 5 3 2 2 4 2 2 4 2 3 4 3 2 4 1 2 2 2 3 7 3 8 18 45 17 4 1 3 2 2 2 4 3 1 2 3 3 8 6 6 4 3 1 2 4 3 2 2 2 1 2 4 12 15 4 2 5 2 2 3 3 4 3 4 3 12 18 5 3 6 4 4 13 11 35 4 1 1 2 2 1 1 2 2 4 3 2 2 2 5 3 2 2 1 2 2 1 3 6 8 2 1 2 1 2 3 4 8 6 4 5 9 5 4 7 9 18 10 2 3 4 5 9 15 15 3 5 3 1 2 9 7 15 2 1 2 3 1 2 7 28 2 1 100 0 5 3 8 6 14 6 7 2 3 2 1 3 4 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 8 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 3 1 2 4 3 4 3 4 2 2 3 4 3 17 11 3 6 18 15 6 8 15 4 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 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 2 1 1 1 2; 1HNMR: 83 83 s 1H | 82 82 s 1H | 81 80 d 1H J 21 | 78 78 dd 1H J 22 84 | 73 72 d 1H J 84 | 44 43 q 2H J 64 | 41 40 t 2H J 60 | 18 17 tt 2H J 60 71 | 15 14 m 2H | 14 14 t 3H J 64 | 14 12 m 5H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C1=Cc2ccc3c([nH]c4ccccc43)c2CC1 | ir: 2 4 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 1 2 1 1 1 1 1 5 3 13 4 1 1 1 0 1 8 100 10 8 1 1 1 1 0 1 1 1 1 4 6 3 4 1 2 1 0 1 1 1 1 1 6 1 1 1 1 1 1 2 1 1 1 1 2 0 0 1 2 1 1 1 1 1 1 1 2 1 1 1 1 3 5 3 1 0 1 1 1 1 1 8 8 2 1 1 1 2 1 1 6 1 1 2 2 1 1 1 1 2 1 1 1 1 2 5 1 2 4 12 3 1 3 2 2 27 1 1 2 1 1 1 1 4 7 1 2 17 4 5 0 0 1 1 1 2 10 6 5 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 2 3 2 6 13 70 9 7 3 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 2 2 3 3 4 8 17 6 5 3 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 89 88 s 1H | 81 81 m 1H | 80 80 d 1H J 84 | 74 73 m 2H | 73 73 m 1H | 73 72 ddd 1H J 24 71 79 | 69 68 dq 1H J 8 88 | 59 58 dtt 1H J 9 48 88 | 30 29 ddd 2H J 9 63 69 | 27 26 tdd 2H J 9 47 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(Br)cnc1NS(=O)(=O)C(c1cc(Cl)cc(Cl)c1)C(F)(F)F | ir: 9 3 11 3 2 1 1 3 1 1 1 2 3 8 8 2 3 2 1 1 1 2 2 1 1 1 1 1 1 1 2 4 1 1 1 1 1 1 4 1 1 1 1 2 2 3 7 1 2 2 5 1 4 1 2 4 8 4 4 6 5 11 2 1 2 5 6 4 2 3 17 4 1 1 1 1 1 1 1 1 1 1 1 2 1 2 5 38 6 4 4 18 9 2 1 1 2 4 2 4 23 3 2 10 2 2 0 7 22 7 14 3 2 1 1 1 2 4 9 34 4 2 0 3 2 1 0 3 6 100 5 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 8 2 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 1 2 3 5 3 6 14 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 28 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 92 s 1H | 78 78 s 1H | 74 73 dd 2H J 7 22 | 72 72 t 1H J 22 | 53 52 m 1H | 41 41 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCOc2c(F)cccc21 | ir: 2 3 3 2 2 3 3 2 1 2 6 5 4 11 13 2 1 2 3 2 3 3 2 2 2 3 3 3 3 3 2 2 2 3 3 2 2 19 76 4 3 4 3 2 3 13 7 29 100 8 4 5 4 2 2 2 2 4 7 2 2 3 2 6 10 8 10 17 15 9 4 3 2 2 5 14 7 4 2 2 3 3 3 2 3 3 2 2 3 14 12 9 3 2 2 2 4 5 4 3 4 3 2 3 3 2 2 3 5 4 2 3 6 10 18 21 7 6 7 7 7 4 3 6 15 9 3 7 4 6 11 12 4 2 1 4 9 24 30 36 51 10 3 2 2 3 3 15 13 3 3 2 2 3 3 0 23 4 4 4 2 2 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 6 4 3 3 7 7 6 5 5 2 5 6 6 10 34 13 14 43 44 11 11 8 4 3 2 1 2 3 2 2 3 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 72 71 ddd 1H J 26 62 101 | 70 70 m 2H | 42 41 m 2H | 21 20 m 2H | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2[nH]ccc2cc1Oc1ccnc(N)c1 | ir: 3 4 9 9 5 3 3 2 3 2 1 3 3 3 4 4 14 9 3 3 6 7 37 12 3 2 2 2 1 2 3 3 7 8 8 4 2 2 3 4 2 2 2 2 2 3 2 1 1 2 1 1 1 1 2 1 1 2 2 4 1 2 2 4 5 9 15 22 34 2 3 4 3 7 7 2 2 1 1 8 1 2 1 1 1 2 1 1 1 1 1 2 5 1 8 2 1 1 1 3 6 2 2 2 16 2 1 3 2 1 1 2 1 1 1 1 1 1 1 1 1 4 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 15 3 5 2 3 3 2 2 3 9 17 36 27 8 2 15 15 31 6 5 4 8 35 35 4 0 3 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 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 0 1 0 0 1 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 6 49 15 7 6 14 10 3 2 2 2 1 1 1 1 2 1 1 2 10 13 4 2 2 1 1 4 20 37 9 4 23 100 4 2 3 2 2 1 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 90 90 d 1H J 66 | 81 80 d 1H J 48 | 78 77 dd 1H J 33 67 | 73 73 d 1H J 22 | 69 69 s 1H | 67 66 dd 1H J 22 48 | 63 63 dd 1H J 22 32 | 61 60 d 1H J 22 | 60 60 s 2H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c[nH]c2cnc3c(F)c(F)ccc3c2c1=O | ir: 7 4 2 2 1 1 3 9 2 2 5 2 2 5 9 4 3 3 1 5 8 3 3 2 2 3 2 3 8 16 48 3 4 2 4 4 18 13 5 5 3 2 1 6 3 1 19 6 7 11 13 13 2 3 2 2 2 2 4 13 1 1 2 2 1 1 1 2 1 2 2 2 1 2 9 4 1 1 2 2 1 0 13 1 2 1 1 2 4 6 2 2 1 1 3 3 0 1 3 2 1 2 58 1 4 2 1 1 2 2 5 2 2 2 3 2 2 4 5 3 14 2 1 16 7 12 4 2 1 6 3 1 0 6 10 1 0 4 7 1 64 8 47 18 2 2 7 10 4 7 41 31 40 2 2 1 17 1 9 6 2 0 3 3 1 0 3 6 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 2 2 3 7 3 4 13 5 7 12 4 3 2 1 2 3 2 1 1 1 1 2 2 2 2 1 2 2 7 3 14 28 100 21 3 2 3 2 2 4 2 2 1 1 1 2 1 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; 1HNMR: 88 88 s 1H | 88 87 d 1H J 73 | 83 82 dd 1H J 51 99 | 74 73 td 1H J 48 100 | 63 62 d 1H J 75 | 43 42 q 2H J 71 | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccc(F)cc1)n1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21 | ir: 2 2 2 1 4 3 3 3 5 5 5 3 3 6 4 4 5 4 10 3 3 2 1 1 1 1 1 1 1 1 2 4 1 2 1 0 1 4 4 8 6 2 18 7 1 0 1 1 1 1 1 1 1 6 7 11 2 0 1 1 1 0 1 0 1 0 1 1 4 4 2 2 1 5 1 3 2 2 5 3 3 10 2 1 1 1 2 8 8 3 3 1 1 1 1 1 2 2 4 2 3 2 2 1 1 2 2 2 4 2 3 5 3 2 1 1 2 2 2 3 6 4 5 3 3 2 1 3 2 1 1 1 1 2 3 8 2 1 17 2 1 0 12 3 6 6 10 20 29 20 26 17 7 0 1 6 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 1 1 3 3 2 3 11 7 15 100 24 15 2 4 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 4 11 23 17 15 12 4 4 4 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 75 74 td 1H J 13 73 | 73 72 m 8H | 70 69 m 2H | 54 53 m 2H | 40 39 dp 1H J 42 66 | 29 28 ddd 2H J 57 84 128 | 28 27 m 6H | 21 20 dddd 2H J 42 56 82 126 | 19 18 dddd 2H J 42 56 82 126 | 17 17 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CCl)c(C)s1 | ir: 1 2 1 2 1 2 4 3 2 2 4 5 6 2 2 1 1 2 3 4 3 5 5 2 2 2 2 4 4 6 7 1 2 4 2 1 1 2 1 1 2 6 37 42 24 15 7 2 2 3 1 0 2 8 12 16 15 2 3 2 2 4 3 1 3 2 2 5 9 16 8 3 20 34 54 61 22 5 4 2 2 2 15 12 8 6 2 2 2 3 5 7 62 54 15 1 5 3 0 3 4 5 5 11 7 2 4 8 7 3 9 14 34 29 6 34 33 8 9 5 6 4 6 12 10 4 6 5 9 15 16 7 5 2 1 2 2 1 1 2 2 1 1 7 5 2 1 2 2 1 1 3 2 2 23 12 14 0 1 3 2 0 1 3 1 0 1 3 1 0 2 3 1 0 1 3 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 9 6 3 6 7 10 14 14 13 11 15 4 13 37 47 12 12 34 89 100 56 12 25 15 2 2 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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: 66 66 m 1H | 45 45 d 2H J 10 | 24 23 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc(/C=C/c2ccc3occc3c2)ccc1C(=O)O)c1ccccc1 | ir: 5 6 9 6 6 7 5 7 15 7 12 9 6 10 6 9 8 8 7 12 14 13 20 28 86 23 21 15 11 6 6 7 26 11 11 13 10 18 13 19 100 84 20 3 8 14 32 24 15 10 7 13 14 11 23 16 6 7 5 4 5 5 5 7 6 9 7 16 19 12 14 5 6 11 24 31 18 8 10 41 10 5 7 6 5 6 8 6 7 6 8 10 18 15 6 5 6 7 5 8 27 10 0 25 9 9 16 8 7 6 8 29 18 5 7 41 12 6 6 6 5 6 8 13 11 14 12 8 6 9 6 10 15 30 41 33 12 10 10 19 15 13 49 17 13 14 22 41 16 8 21 19 10 7 17 10 17 91 11 8 11 16 7 7 11 7 5 5 7 5 5 5 5 4 4 4 4 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 5 5 4 6 7 6 6 9 12 7 15 19 17 74 61 55 40 36 18 7 9 6 8 75 9 7 5 5 5 5 6 6 11 6 6 5 9 21 17 16 10 9 14 8 5 5 6 5 5 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; 1HNMR: 81 81 d 1H J 17 | 80 79 m 3H | 79 78 m 2H | 76 74 m 5H | 73 73 dd 1H J 22 83 | 71 71 d 1H J 156 | 71 70 d 1H J 156 | 69 69 t 1H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccc[n+]([O-])c1 | ir: 4 7 6 3 4 1 1 1 2 2 1 1 1 1 0 1 1 1 2 4 4 1 6 2 1 1 1 2 4 7 1 1 1 1 2 1 5 2 2 1 2 0 1 1 5 6 2 0 1 1 1 1 1 0 0 1 1 0 1 4 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 0 3 6 2 1 1 0 1 1 1 4 1 1 1 4 2 1 0 1 2 3 1 0 1 1 0 0 1 1 0 1 2 4 10 7 3 1 5 4 2 1 2 2 4 1 3 2 1 1 1 1 1 1 1 1 2 3 4 1 1 1 1 1 1 1 7 6 1 0 0 1 1 2 1 7 2 7 4 11 100 17 2 9 3 3 2 2 6 2 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 4 10 8 5 12 6 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 4 3 2 1 3 2 2 23 19 2 3 1 2 1 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 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; 1HNMR: 75 75 s 1H | 51 50 m 2H | 49 48 h 1H J 10 | 44 43 d 1H J 16 | 41 41 dd 1H J 15 57 | 41 40 q 2H J 71 | 33 33 dd 1H J 57 66 | 32 31 dt 1H J 15 66 | 23 23 d 3H J 10 | 12 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C#CCCSCc2ccccc2)cc1OC(C)=O | ir: 3 3 2 4 5 3 3 6 4 2 1 2 2 4 7 8 8 3 5 3 3 2 2 7 7 9 7 13 6 8 3 5 6 10 16 21 31 23 9 26 11 19 19 7 13 4 5 5 3 1 2 4 2 2 14 19 12 1 2 4 2 3 6 9 13 6 10 18 25 16 9 3 3 1 3 4 1 6 2 2 2 1 2 2 1 2 6 9 27 9 6 5 1 2 2 3 4 9 12 17 4 3 8 5 4 5 10 4 8 5 3 5 3 3 3 4 7 9 7 8 14 7 11 17 14 15 19 20 6 6 4 2 3 3 5 12 2 3 3 3 4 8 56 85 24 27 22 4 2 27 14 10 6 13 6 1 2 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 3 1 0 1 2 1 0 1 2 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 2 4 3 2 4 3 2 3 2 8 5 4 3 2 5 5 10 20 14 47 50 71 100 19 5 4 2 1 3 3 2 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 74 73 m 2H | 73 73 s 3H | 73 72 m 2H | 72 71 dd 1H J 22 81 | 70 70 d 1H J 81 | 38 38 s 3H | 37 37 d 1H J 11 | 29 28 t 2H J 65 | 27 26 t 2H J 65 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cc(CO)n(Cc2ccco2)cc1OC(c1ccccc1)c1ccccc1 | ir: 12 8 14 10 9 8 10 9 9 5 4 10 8 8 4 5 6 2 2 5 7 2 2 6 12 4 7 5 8 11 21 22 29 12 8 16 29 23 17 35 80 37 26 12 6 1 6 7 6 2 2 6 4 1 5 7 5 1 3 7 5 1 17 19 16 27 53 19 57 23 6 6 8 13 11 6 4 6 6 9 9 18 9 20 11 21 37 42 60 77 43 43 15 8 11 7 5 5 4 7 3 5 4 4 1 2 6 2 0 3 6 5 4 6 6 4 1 5 6 4 8 6 10 11 7 9 7 3 6 9 8 5 5 7 16 41 11 6 9 5 4 9 10 29 78 37 11 8 16 22 8 20 67 39 17 5 6 4 4 3 3 4 5 7 9 4 3 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 3 2 1 2 3 3 1 2 4 2 2 3 6 4 2 3 5 4 6 6 10 9 13 33 97 100 71 53 36 16 7 8 38 12 2 5 5 2 1 3 3 2 1 3 3 1 1 3 3 2 2 3 3 1 1 3 3 1 2 3 3 1 1 3 2 1 2 3 2 0 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 74 73 m 11H | 68 68 t 1H J 9 | 64 63 m 2H | 62 62 dd 1H J 15 51 | 55 55 s 1H | 48 47 t 2H J 9 | 44 44 dd 2H J 13 59 | 34 33 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(CCOc1ccc(Cl)cc1)C(=O)Cn1cncn1 | ir: 4 4 5 5 3 6 21 7 7 9 12 7 6 6 4 8 4 8 4 3 4 4 4 2 3 5 4 2 3 5 6 2 4 6 6 11 8 27 21 72 16 5 5 9 34 84 20 8 7 11 5 8 34 78 41 54 9 0 6 8 7 12 18 37 9 7 7 12 12 5 5 6 8 8 5 5 3 4 10 4 4 4 4 5 11 7 4 7 8 8 8 7 10 21 11 8 22 34 18 12 20 6 4 4 3 5 4 4 4 4 7 8 6 11 16 12 6 9 16 15 18 17 51 8 14 14 5 8 17 18 14 24 5 13 9 13 5 4 4 4 3 4 6 7 11 16 18 7 8 11 7 17 15 11 4 4 3 3 3 2 3 6 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 3 3 3 2 2 3 3 3 3 3 3 2 2 3 3 3 2 3 3 2 3 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 3 3 3 3 3 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 2 3 3 3 3 3 4 4 4 15 21 5 9 14 15 9 6 6 7 12 8 15 26 61 39 24 12 28 59 100 11 20 10 6 4 5 4 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 3 3 2 2 2 3 3 2 3 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 3 3 2 3 2 2 3 2 3 2 3 2 2 2 3 2 2 2 2 2 2; 1HNMR: 84 83 dt 1H J 9 18 | 79 78 d 1H J 16 | 73 73 m 2H | 69 69 m 2H | 47 46 d 2H J 9 | 41 40 t 2H J 71 | 21 20 t 2H J 71 | 12 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 | ir: 5 2 2 1 2 2 2 2 3 16 8 4 0 3 4 3 11 76 42 15 10 4 2 3 4 2 8 2 4 4 4 2 2 2 1 2 2 1 2 2 1 1 1 2 1 3 4 5 3 1 3 5 10 1 37 6 6 6 5 2 4 4 1 1 1 1 1 1 7 2 1 1 1 1 2 10 3 3 2 2 4 7 4 1 2 2 15 2 1 1 1 1 1 2 5 3 11 11 4 4 1 1 9 25 7 2 2 2 2 8 2 11 12 17 0 3 4 2 2 27 28 6 6 5 9 4 4 2 1 1 2 1 1 1 3 1 0 1 1 1 3 3 4 9 3 14 38 7 35 3 3 4 18 4 1 1 2 4 2 6 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 2 1 4 8 16 19 45 100 18 57 15 7 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 d 1H J 20 | 81 81 d 2H J 13 | 75 75 m 2H | 70 70 m 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCCCc1ccc(-c2ccccc2)cc1 | ir: 4 3 7 4 3 2 1 1 1 1 1 3 3 4 1 2 1 1 1 0 1 1 0 1 1 1 2 3 2 8 12 4 4 4 1 2 3 1 2 5 8 39 14 3 1 2 1 3 2 0 2 4 1 5 8 8 9 2 2 1 2 2 2 2 1 1 1 3 2 11 15 1 1 1 1 3 2 3 1 2 1 0 1 1 0 0 1 2 1 4 2 1 1 1 1 3 1 2 4 4 5 1 1 1 1 1 1 1 1 1 1 2 8 6 3 5 3 5 5 3 2 8 1 4 1 3 5 3 1 2 3 1 2 5 5 10 4 2 1 2 3 5 100 10 52 3 1 3 12 5 2 5 7 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 0 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 0 1 1 1 3 3 2 3 2 2 3 4 1 2 10 10 5 23 37 20 24 3 2 3 3 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 tt 4H J 15 86 | 75 74 m 2H | 74 73 m 1H | 73 72 dt 2H J 9 81 | 37 36 s 2H | 27 26 tt 2H J 9 80 | 23 22 t 2H J 85 | 17 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCCOCCOCCOC | ir: 19 9 3 11 10 11 3 12 25 16 2 17 27 12 22 23 29 8 7 7 8 7 3 8 7 2 2 6 7 2 3 7 6 2 3 7 7 1 4 7 9 2 9 14 8 1 7 14 9 6 16 25 32 15 30 43 33 17 26 32 34 40 23 39 33 47 77 75 75 100 34 53 41 15 23 14 15 14 20 18 7 4 6 8 3 3 7 6 2 2 7 7 4 6 19 24 11 11 10 11 3 4 7 5 2 4 6 6 3 6 10 11 3 12 16 10 1 7 10 8 15 11 13 10 11 6 9 4 2 6 7 3 1 5 6 3 2 5 6 2 2 5 5 2 2 6 6 2 2 6 5 1 2 6 5 1 2 6 4 1 3 7 4 0 3 7 4 0 3 7 4 0 4 7 3 0 4 7 3 1 4 6 3 1 4 6 3 1 5 6 2 1 5 6 2 2 5 5 2 2 5 5 2 2 6 5 1 2 6 5 1 2 6 5 1 3 6 4 1 3 6 4 0 3 7 4 0 4 7 4 0 4 7 3 1 4 6 3 1 4 6 3 1 4 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 5 5 2 2 6 5 2 3 7 6 3 4 8 11 10 10 14 11 10 8 11 6 3 8 45 36 29 24 13 6 4 5 7 5 2 5 6 3 2 5 6 3 2 5 5 3 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 5 4 2 3 5 4 2 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 4 6 3 1 4 6 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 6 4 1 3 6 4 1; 1HNMR: 37 36 m 12H | 36 35 m 5H | 34 34 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1Cc1ccccc1)c(=O)n(CCCCO)c(=O)n2C | ir: 3 4 3 3 2 2 4 3 1 5 5 1 2 5 8 5 3 5 6 4 6 8 4 4 2 2 2 2 3 4 2 4 5 4 3 2 2 1 5 7 31 6 3 1 2 3 5 3 6 2 4 6 11 33 18 7 4 3 5 4 3 1 2 3 7 3 6 4 3 4 1 2 2 1 1 1 2 0 4 2 1 1 1 3 2 2 7 6 12 6 11 4 15 6 4 7 8 11 6 7 3 3 7 2 3 2 1 3 2 3 7 5 3 2 4 3 3 4 3 3 9 11 11 2 2 2 4 4 5 2 7 8 2 2 5 3 2 2 2 2 4 9 15 16 14 3 2 2 7 6 11 5 3 2 11 64 4 1 45 31 3 0 6 5 1 2 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 2 1 2 2 2 2 4 6 8 9 12 25 13 15 18 100 66 91 40 13 8 7 2 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0; 1HNMR: 73 73 d 1H J 86 | 73 72 m 2H | 72 72 td 3H J 12 71 | 70 69 d 1H J 86 | 40 40 t 2H J 8 | 38 38 s 2H | 38 37 t 2H J 62 | 36 35 q 2H J 58 | 35 35 s 2H | 30 30 t 1H J 59 | 19 18 ttd 2H J 10 62 82 | 17 16 ttd 2H J 11 58 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCNc1ccc(Br)cc1C(=O)O | ir: 1 1 0 1 1 1 0 4 2 1 0 1 3 2 3 3 10 4 2 11 13 36 4 8 4 7 18 6 10 8 4 14 5 6 2 3 2 8 17 31 6 3 2 1 2 1 1 1 1 2 2 2 3 5 2 3 4 2 1 1 1 1 1 0 1 1 1 3 2 1 1 1 1 3 2 7 4 2 6 21 11 5 3 2 3 4 2 2 1 1 1 1 0 1 1 1 0 1 2 2 4 3 0 0 0 0 1 1 1 1 2 2 3 3 6 3 1 0 2 3 2 4 7 3 2 1 3 1 1 1 1 1 0 1 1 2 2 10 7 2 1 1 1 1 3 4 5 6 14 7 3 3 9 6 3 3 3 1 1 1 1 0 2 4 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 1 1 0 1 3 1 15 8 3 2 1 1 1 1 3 1 100 19 3 1 1 1 2 1 1 1 2 2 5 18 20 6 27 7 4 2 1 2 4 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 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; 1HNMR: 79 78 d 1H J 24 | 75 74 dd 1H J 25 83 | 72 72 m 1H | 69 68 d 1H J 83 | 35 34 m 4H | 34 33 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)N(CCl)c1ccc(Cl)cc1 | ir: 8 4 28 29 31 9 7 10 4 2 5 4 3 6 7 7 5 9 6 3 2 2 3 7 7 5 3 2 2 1 0 3 2 2 3 6 2 2 2 1 2 1 3 14 14 12 5 4 1 0 2 14 28 7 51 24 37 21 3 2 1 2 1 2 1 1 2 5 17 8 2 2 1 1 1 3 4 1 2 2 5 6 5 2 2 7 21 8 2 2 3 2 1 1 2 3 6 7 5 1 0 2 2 4 13 12 18 4 2 4 7 14 7 5 4 1 1 3 4 3 2 8 8 5 10 7 9 9 6 7 42 7 3 2 2 2 1 2 1 1 1 2 2 1 5 9 12 53 24 74 57 78 10 3 2 3 2 1 1 1 2 39 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 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 4 3 3 1 2 3 4 7 7 12 20 65 100 42 19 15 8 9 6 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 74 m 2H | 73 73 m 2H | 58 58 s 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1CC(c2ccc(C(F)(F)F)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1 | ir: 3 4 1 2 2 2 4 4 2 1 1 1 1 4 3 4 1 4 7 5 2 2 3 2 1 1 2 4 2 2 1 1 1 0 0 0 1 0 0 1 1 0 1 1 2 4 3 2 1 2 2 6 13 16 24 39 17 4 3 3 2 3 3 2 2 2 11 3 2 2 5 2 2 2 2 2 2 1 1 2 3 7 7 5 6 7 13 2 1 3 12 4 5 3 3 3 3 5 22 31 18 5 3 3 7 6 4 4 4 3 1 5 100 28 3 10 6 3 3 3 5 4 8 6 6 13 16 6 2 7 6 7 4 2 4 1 3 1 2 1 1 2 4 4 35 2 3 3 8 7 2 1 4 2 1 1 1 0 0 0 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 1 1 1 1 1 1 2 3 1 2 2 2 5 5 4 3 6 6 28 46 12 3 2 2 7 5 1 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; 1HNMR: 76 76 dddd 4H J 14 27 76 88 | 74 74 dt 2H J 9 73 | 72 72 m 2H | 38 37 dt 1H J 8 125 | 37 37 s 2H | 37 36 dt 1H J 8 125 | 35 35 tt 1H J 9 55 | 31 30 dd 1H J 38 113 | 27 26 dd 1H J 39 113 | 26 25 dd 1H J 77 159 | 24 23 m 2H | 21 21 dt 1H J 58 129 | 19 18 dt 1H J 57 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(Br)=CO1 | ir: 7 4 3 3 8 6 3 4 5 3 28 17 10 8 7 3 3 4 3 5 3 3 3 3 3 3 3 3 3 4 11 6 23 5 3 3 3 4 4 18 4 3 3 3 3 4 3 3 3 3 3 3 3 3 3 11 3 4 3 3 4 6 3 6 59 4 5 37 6 11 28 34 16 10 4 4 3 3 4 4 3 3 3 4 0 27 6 4 4 5 8 28 4 6 14 7 6 67 5 4 100 7 1 3 10 5 5 5 12 5 2 3 5 5 5 36 16 6 4 16 4 3 3 9 23 6 4 10 6 4 6 5 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 6 4 26 7 3 18 4 4 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 6 4 3 3 4 4 4 36 5 25 20 85 11 21 9 3 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 74 74 d 2H J 21 | 73 73 t 1H J 21 | 70 69 t 1H J 9 | 30 29 dp 1H J 11 172 | 27 27 dp 1H J 10 173 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(c2cc(C(=O)N3CCC[C@@H]4CCCC[C@H]43)cs2)CC1 | ir: 2 4 2 2 7 4 2 3 4 4 20 8 3 2 2 2 2 2 3 2 3 1 1 1 1 1 2 2 2 1 1 2 2 1 1 2 2 2 3 13 34 9 5 2 3 5 3 2 2 2 1 1 2 2 2 2 2 3 2 2 2 2 3 3 1 1 2 1 2 1 1 2 1 3 7 5 2 2 1 1 1 1 1 1 1 3 6 3 2 1 4 3 1 2 2 3 3 3 2 2 4 4 4 3 6 5 7 4 5 5 5 9 5 7 5 3 4 5 11 12 14 7 14 13 4 5 4 9 5 8 7 9 14 5 4 3 5 4 5 2 3 12 6 2 2 2 2 1 1 5 17 100 15 13 2 3 2 0 7 3 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 3 5 5 4 2 3 2 4 10 20 7 4 3 4 7 21 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 d 1H J 16 | 72 71 d 1H J 17 | 38 37 ddd 2H J 55 82 123 | 37 36 ddd 1H J 38 63 121 | 36 35 m 4H | 30 29 m 1H | 22 21 ddt 2H J 52 82 125 | 20 13 m 16H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(N)nc2ccccc12 | ir: 2 7 5 5 1 6 10 5 7 5 2 5 3 7 11 8 8 2 5 2 2 1 3 6 12 16 8 7 2 4 2 3 2 3 2 1 2 3 3 2 1 3 4 42 57 1 1 4 7 1 3 3 1 0 2 2 1 0 1 3 2 2 4 22 40 28 17 5 3 6 5 3 1 4 4 5 7 6 1 2 2 1 2 1 2 2 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 2 3 1 1 1 2 1 1 2 3 2 0 2 3 3 11 10 4 1 1 2 3 12 2 7 11 36 49 37 40 30 3 2 1 1 5 1 2 5 27 22 5 5 6 2 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 0 1 1 1 1 2 1 3 2 20 38 23 4 5 2 1 1 1 2 1 1 1 1 1 1 2 2 4 5 25 5 3 0 1 1 1 1 2 3 3 18 100 8 5 2 1 0 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 m 1H | 77 77 m 1H | 76 76 m 2H | 63 63 s 1H | 60 60 s 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccnc(-c2ccccn2)c1 | ir: 9 5 7 9 8 2 2 3 4 4 3 10 4 3 2 1 1 2 2 2 11 19 10 6 2 1 2 2 0 13 7 3 2 8 12 9 3 4 4 10 11 2 2 2 2 3 3 1 1 2 1 1 3 23 44 25 2 0 2 4 1 1 2 8 7 3 1 3 9 20 3 3 3 5 18 13 2 1 2 8 2 3 3 3 1 2 1 2 1 1 1 1 1 1 1 1 2 3 1 1 2 2 26 12 1 1 1 1 2 1 1 1 3 4 17 19 2 3 3 2 3 2 2 2 3 7 14 7 54 31 4 4 5 2 1 41 88 19 6 1 1 12 19 11 5 3 2 1 2 2 7 5 3 0 34 2 2 16 4 2 1 2 2 2 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 3 2 0 2 7 7 2 27 100 50 8 3 1 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 m 2H | 87 87 dd 1H J 16 40 | 84 84 dd 1H J 13 83 | 79 79 dd 1H J 21 47 | 78 78 ddd 1H J 16 71 82 | 72 71 ddd 1H J 14 40 73 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(-c4ccncc4)nc3s2)cc1 | ir: 0 2 2 1 1 6 5 3 1 3 4 1 1 1 2 2 2 1 2 1 1 3 14 3 5 1 2 3 5 7 3 5 3 4 2 1 2 3 4 33 5 4 2 1 2 3 4 5 23 64 4 0 10 49 58 6 5 1 3 1 1 5 8 6 1 1 1 1 1 2 3 1 8 8 5 2 1 1 2 1 1 1 5 1 3 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 2 2 1 1 1 1 2 13 5 5 1 2 3 3 9 5 2 2 3 2 2 3 3 3 5 46 8 3 2 6 4 9 38 4 0 2 2 2 2 9 20 18 2 8 25 15 6 27 24 32 7 4 6 7 9 2 2 1 3 7 5 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 2 3 7 9 8 28 20 9 4 3 2 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 2 3 4 8 8 100 4 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 87 86 m 2H | 82 81 d 1H J 75 | 81 81 d 1H J 77 | 80 79 m 2H | 77 77 m 2H | 75 74 m 2H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(-c2ccc(OC)cn2)n(-c2ccc(C)nc2)n1 | ir: 5 4 5 15 8 7 20 21 14 10 7 5 4 2 1 3 3 2 1 3 3 3 2 3 3 3 10 10 5 21 3 5 6 1 9 15 9 2 3 4 3 1 2 4 2 1 2 3 2 2 3 11 14 100 84 6 5 3 3 6 3 3 5 4 4 2 4 3 3 12 21 7 5 3 8 11 5 1 4 3 1 0 3 3 1 1 3 3 2 13 17 5 2 1 3 2 1 3 7 5 1 2 3 3 5 5 5 3 3 2 4 9 20 5 9 11 3 5 6 4 2 4 9 4 8 7 10 14 38 8 9 4 5 7 5 4 19 29 5 2 8 8 5 2 15 34 7 24 6 20 19 4 5 5 4 1 2 6 10 2 1 9 7 10 2 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 2 3 3 4 1 3 5 3 2 3 4 2 1 3 15 6 4 11 24 37 38 9 5 5 2 3 3 1 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 88 88 d 1H J 19 | 82 82 d 1H J 20 | 80 80 dd 1H J 20 79 | 79 79 d 1H J 80 | 77 77 s 1H | 75 74 dd 1H J 8 80 | 73 73 dd 1H J 20 79 | 44 44 q 2H J 64 | 39 39 s 2H | 25 25 d 3H J 7 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1 | ir: 0 1 2 2 1 3 3 3 3 2 2 1 1 1 4 2 0 2 2 1 0 4 2 6 1 2 4 1 2 3 7 6 1 18 4 1 2 4 7 8 20 55 100 31 17 10 7 7 5 3 2 1 3 2 3 6 17 11 4 0 1 3 1 1 1 3 3 3 3 15 2 5 5 7 3 3 2 9 3 1 4 2 1 3 1 3 2 1 7 6 12 11 4 7 1 2 2 2 1 1 2 2 1 1 2 2 3 3 6 5 2 3 2 2 2 5 7 4 6 7 6 6 9 21 8 20 8 3 4 2 1 2 4 4 1 4 5 16 3 2 2 7 3 7 10 5 77 13 8 20 36 58 6 9 4 7 1 1 2 3 2 0 7 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 1 1 3 3 2 3 3 2 3 3 4 2 4 4 7 27 72 44 39 18 11 8 5 2 0 2 3 1 1 1 2 1 1 1 1 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 m 2H | 73 72 td 1H J 17 74 | 72 72 m 2H | 71 70 td 1H J 16 74 | 70 70 m 2H | 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 t 2H J 9 | 50 50 d 2H J 10 | 40 40 t 2H J 64 | 18 17 p 2H J 66 | 15 14 h 2H J 69 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NCC(=O)c1ccccc1O | ir: 2 4 4 5 6 2 3 4 3 4 6 4 4 10 7 5 6 6 3 4 7 19 10 8 3 4 3 3 7 7 3 2 2 2 2 7 7 10 13 24 32 4 34 28 2 5 5 2 2 3 2 2 2 2 2 2 1 2 2 2 3 1 1 4 3 3 3 5 2 3 1 5 4 4 5 3 5 10 6 26 45 19 9 7 37 20 8 4 2 1 3 3 1 2 2 2 1 2 2 1 1 2 2 2 4 3 4 3 2 2 1 1 0 1 1 1 1 3 7 4 17 9 16 9 5 1 3 7 5 2 3 6 5 5 10 8 8 10 79 2 0 2 2 1 1 5 16 13 5 5 45 1 3 2 1 15 1 1 2 5 2 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 6 7 2 2 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 1 0 0 1 0 0 1 0 0 1 1 1 2 3 4 1 1 2 2 1 1 1 1 1 2 3 5 2 1 2 2 1 2 2 1 11 6 7 28 9 5 2 4 2 4 7 33 100 1 3 3 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 2 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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; 1HNMR: 96 95 s 1H | 77 76 dd 1H J 15 81 | 75 74 td 1H J 16 81 | 71 70 td 1H J 15 79 | 70 70 dd 1H J 14 83 | 40 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1CN(CC(=O)NCCCCNc2ccccn2)CCc2ccccc21 | ir: 5 6 4 7 3 3 2 3 5 6 5 3 2 2 2 8 4 2 3 2 2 3 2 5 9 4 3 3 2 3 4 4 4 9 11 9 10 6 5 8 3 2 12 5 2 3 2 2 2 2 2 3 3 8 8 3 2 2 2 3 2 3 3 2 2 3 3 11 3 3 3 3 2 2 2 2 3 2 2 4 7 5 3 3 3 4 10 4 3 2 3 4 3 3 4 2 3 3 2 6 3 3 3 3 3 2 3 3 4 3 2 2 4 3 4 5 4 4 3 4 3 8 17 5 4 4 4 5 3 3 4 5 6 5 5 10 4 11 29 5 7 13 7 28 23 5 5 9 21 7 10 3 3 2 2 4 3 0 100 4 3 4 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 2 3 2 3 2 3 4 8 8 3 6 24 8 6 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 6 10 12 13 17 28 16 5 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 81 81 dd 1H J 17 43 | 78 78 td 1H J 16 72 | 73 72 td 1H J 18 77 | 72 71 m 2H | 71 71 ddt 1H J 9 18 79 | 70 69 t 1H J 49 | 66 65 ddd 1H J 14 44 71 | 64 64 dd 1H J 14 76 | 54 53 t 1H J 47 | 36 35 s 2H | 35 34 dddd 1H J 60 67 84 92 | 34 33 m 3H | 33 32 d 1H J 141 | 32 31 m 3H | 30 28 m 5H | 28 27 m 1H | 26 26 dd 1H J 89 164 | 18 17 m 2H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CNC(=O)c1ccc(S(=O)(=O)F)cc1 | ir: 9 23 12 2 1 2 6 3 4 3 5 4 3 6 6 4 2 2 2 1 2 2 2 2 5 4 2 3 10 8 31 8 3 3 3 4 9 18 12 37 75 7 3 2 2 3 3 1 2 3 2 2 3 3 2 5 37 3 3 1 3 5 3 5 5 23 4 2 3 3 2 1 2 3 1 1 1 25 1 0 3 6 0 100 12 10 33 10 3 3 3 2 2 2 2 2 2 2 3 2 13 3 2 2 2 3 3 2 2 2 2 1 3 3 1 2 3 3 4 11 10 6 5 6 5 11 38 15 6 4 7 4 3 2 1 2 2 2 1 3 3 5 17 21 19 9 27 19 3 3 3 3 2 2 2 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 2 2 4 5 20 9 11 30 10 6 3 4 2 2 2 1 2 2 2 2 3 2 2 2 2 2 6 2 3 4 7 16 16 11 12 6 2 3 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 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 1 2; 1HNMR: 81 80 m 5H | 79 78 t 1H J 53 | 41 40 d 2H J 55 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCNCC2)cc1 | ir: 4 4 3 1 2 2 2 3 5 5 2 1 2 2 1 3 2 1 1 2 2 3 2 2 2 1 1 1 1 3 2 2 4 3 6 9 7 9 6 6 4 8 2 2 4 3 9 9 11 4 5 11 17 33 21 7 8 14 8 6 3 4 4 4 3 5 15 14 8 2 2 2 2 2 3 1 1 1 4 6 5 4 4 16 24 11 9 2 2 1 2 2 1 1 1 2 1 1 1 2 3 2 2 1 1 1 1 4 4 12 22 5 4 6 5 5 1 5 12 7 6 5 6 11 16 9 6 8 10 5 10 4 13 12 10 5 2 2 2 1 1 3 3 3 4 23 12 2 3 3 3 3 4 3 3 2 4 2 2 1 1 2 2 3 1 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 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 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 2 2 2 1 1 1 1 2 2 1 1 2 3 2 2 2 1 1 2 2 3 7 10 26 65 28 11 3 4 5 9 79 100 12 3 2 2 2 1 2 3 1 6 41 59 2 0 1 1 0 0 1 1 1 0 1 1 1 0 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 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; 1HNMR: 76 76 m 2H | 76 75 s 1H | 74 74 m 2H | 72 71 dd 1H J 73 80 | 70 70 ddd 1H J 13 22 75 | 67 67 ddd 1H J 12 22 81 | 66 66 t 1H J 21 | 38 37 p 1H J 35 | 35 34 q 4H J 71 | 31 30 ddt 2H J 32 57 137 | 29 28 ddt 2H J 31 57 136 | 24 23 ddd 2H J 30 57 146 | 21 21 ddd 2H J 29 57 146 | 12 12 t 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1ccccc1)n1cc(-c2cnn(CC3(O)CCOCC3)c2)c2ccc(F)cc21 | ir: 2 1 3 3 4 6 1 4 5 8 4 23 8 8 8 41 5 3 2 1 6 6 2 1 2 3 2 4 1 4 22 28 7 2 2 1 2 9 3 3 16 3 5 3 2 1 2 2 3 9 3 1 1 2 3 8 1 2 1 1 1 1 8 10 8 7 4 6 4 2 2 8 17 11 4 1 2 3 2 1 1 1 1 1 2 100 4 15 43 5 9 7 10 11 2 3 4 23 19 9 9 7 3 1 1 1 1 1 1 0 0 1 0 3 7 2 4 2 2 2 4 13 3 3 7 1 2 1 1 2 3 3 2 2 8 5 1 1 0 0 1 2 3 5 2 1 1 1 1 0 0 1 1 1 1 13 3 1 0 1 0 0 2 1 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 2 1 2 1 2 3 12 6 7 14 4 11 18 4 1 1 1 1 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 dd 1H J 49 79 | 80 80 s 1H | 78 78 m 2H | 77 76 m 2H | 76 75 dd 1H J 21 121 | 75 74 m 2H | 74 73 s 1H | 72 71 ddd 1H J 21 78 100 | 40 40 d 2H J 10 | 38 37 ddd 2H J 30 58 114 | 37 36 ddd 2H J 30 58 114 | 31 31 s 1H | 21 20 ddd 2H J 30 57 137 | 18 17 ddd 2H J 30 58 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1Cc2c(C(=O)n3ccnc3)ncn2-c2ccccc2C1=O | ir: 4 2 1 2 2 3 3 3 4 5 3 6 6 2 2 6 5 2 1 2 1 1 0 1 2 4 3 1 8 11 4 4 4 1 1 3 11 6 1 4 33 7 33 38 12 2 1 2 5 1 1 2 2 16 3 5 2 1 2 7 7 11 9 1 1 8 1 1 3 3 6 7 10 9 20 8 7 3 1 2 3 1 4 10 4 3 3 4 5 16 11 18 12 11 13 8 6 15 5 2 3 10 7 2 2 1 1 1 1 1 1 1 3 9 12 12 2 5 8 6 8 12 4 1 2 2 3 12 7 7 16 11 9 4 3 3 3 2 2 8 25 6 5 3 2 1 1 1 2 2 6 3 2 9 2 1 1 3 1 0 0 1 1 0 3 1 1 15 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 2 2 2 3 3 5 7 3 5 2 6 7 2 17 13 22 31 100 55 49 37 6 4 1 0 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 81 81 t 1H J 17 | 81 80 dd 1H J 16 74 | 76 76 m 2H | 76 75 ddd 1H J 16 71 85 | 74 73 td 1H J 15 72 | 72 72 dd 1H J 16 38 | 48 48 s 2H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc2c(cc1N1CCC(=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O | ir: 2 7 9 16 5 3 5 3 2 11 34 10 4 3 2 2 2 5 22 6 4 6 1 3 8 4 4 3 4 3 16 17 70 34 5 13 8 9 6 10 2 2 7 2 22 6 15 38 5 1 1 1 1 4 10 27 17 2 6 3 2 3 1 2 4 7 25 26 35 20 9 5 4 5 1 1 1 2 1 2 2 1 1 3 4 1 1 24 14 16 13 7 12 5 23 24 17 26 13 6 1 2 2 14 4 3 22 37 16 16 14 19 1 5 9 4 9 58 15 10 24 9 14 34 14 3 3 7 2 3 4 11 3 5 20 18 10 5 1 2 1 1 3 10 100 4 6 41 3 3 7 16 14 4 18 72 9 2 27 25 2 6 18 2 6 2 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 2 9 2 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 2 2 2 2 3 6 6 7 5 4 5 2 2 5 6 52 35 18 67 35 18 8 4 2 2 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 7 6 8 14 11 51 16 6 6 2 1 0 1 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 70 | 79 79 d 1H J 22 | 78 77 t 1H J 9 | 77 77 dd 1H J 22 70 | 76 76 s 1H | 70 69 s 1H | 36 36 m 4H | 28 28 m 4H | 27 26 qd 2H J 9 75 | 17 17 s 5H | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2ccc3c(c2)NC(=O)C3(C)C)cn1 | ir: 2 2 5 8 7 6 14 24 36 56 66 10 4 4 2 2 2 2 2 1 1 2 2 3 7 3 2 7 3 100 2 22 30 63 20 10 16 22 3 3 2 1 2 3 3 1 1 2 3 4 3 10 47 46 25 6 9 6 4 4 6 2 4 9 3 4 7 12 18 13 17 7 2 2 1 1 2 3 1 2 2 2 1 5 5 2 2 2 4 13 40 2 1 5 10 8 2 1 1 1 2 1 1 3 32 15 3 2 2 2 2 2 4 3 5 11 9 6 16 15 7 6 3 5 3 4 10 3 19 6 4 3 9 6 3 5 73 14 2 1 2 0 1 15 4 0 2 5 7 8 24 20 18 7 8 88 41 6 4 5 4 1 1 6 36 30 3 1 1 2 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 4 2 1 1 1 1 1 2 1 7 4 7 6 19 12 15 65 53 27 5 4 2 3 1 1 2 2 1 1 1 3 2 2 1 2 1 2 6 15 37 96 75 17 14 6 4 3 2 2 1 1 1 1 1 1 1 0 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 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 92 92 s 1H | 87 87 d 1H J 18 | 77 77 dd 1H J 18 79 | 76 76 d 1H J 83 | 76 76 d 1H J 22 | 74 73 dd 1H J 22 84 | 72 72 dd 1H J 9 79 | 27 26 d 3H J 7 | 15 15 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CCCN1CCCOc1ccc(-c2nc3c(s2)CN(C(=O)CC(N)=O)CC3)cc1 | ir: 1 2 1 1 1 2 2 2 6 6 3 2 2 4 4 13 17 3 8 4 2 12 16 9 2 1 4 10 7 2 2 5 7 7 4 0 1 2 4 2 0 2 1 1 0 1 1 1 1 3 3 1 1 1 7 27 6 4 2 0 1 1 1 1 2 2 1 0 1 3 3 1 2 2 0 2 2 4 2 3 17 0 1 1 1 2 2 2 4 4 5 4 2 1 0 1 4 2 1 1 2 2 1 2 3 2 2 2 3 2 3 6 6 3 0 1 7 3 2 2 3 5 5 6 9 6 14 7 4 2 3 3 2 2 2 9 3 3 5 14 2 1 1 8 7 9 4 3 6 4 4 5 2 2 1 3 3 8 100 4 2 1 1 9 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 2 1 1 2 1 2 1 1 1 2 12 6 16 31 7 1 1 1 1 0 0 0 0 0 0 1 1 1 0 3 19 9 1 1 1 1 1 0 1 1 3 3 3 55 30 5 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; 1HNMR: 80 79 m 2H | 75 74 s 2H | 70 70 m 2H | 46 45 s 2H | 41 40 t 2H J 63 | 38 37 m 2H | 33 32 s 2H | 29 27 m 5H | 27 25 m 2H | 19 16 m 5H | 16 15 ddt 1H J 51 66 116 | 11 10 d 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)O[C@H]1C(=O)C=CO[C@H]1C | ir: 5 6 9 6 5 6 6 8 6 8 6 6 6 16 10 7 6 7 8 16 6 6 6 6 6 6 6 6 6 6 6 15 6 7 6 6 15 7 6 5 6 6 6 6 6 7 9 21 59 24 9 19 9 7 7 7 10 13 6 6 7 7 6 6 6 7 15 9 8 8 9 7 6 6 6 6 6 6 6 6 6 6 6 9 7 6 6 6 7 9 9 9 7 6 5 9 20 27 12 11 22 25 12 7 7 7 10 15 7 7 7 6 7 7 6 6 7 9 10 10 13 16 13 7 9 8 14 8 9 7 6 7 8 16 6 7 7 7 6 6 6 7 10 21 100 21 13 24 11 5 5 8 7 4 5 9 7 0 17 5 4 9 6 4 6 7 6 5 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 6 6 7 7 9 7 7 7 7 6 8 8 6 10 11 16 15 31 13 16 79 12 12 6 7 6 6 6 6 6 6 6 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 70 70 dd 1H J 17 78 | 57 56 dd 1H J 17 78 | 53 53 dd 1H J 16 40 | 41 40 qdd 1H J 17 40 71 | 21 21 s 2H | 14 14 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1cccc(F)c1C(F)(F)F | ir: 2 5 3 1 1 1 2 1 1 1 1 1 3 2 2 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 10 8 2 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 2 4 11 8 11 4 1 4 6 1 1 2 8 28 18 5 1 2 2 18 8 3 1 1 1 2 3 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 3 5 10 3 1 1 1 1 0 1 4 4 1 1 1 1 0 1 2 11 8 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 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 3 12 15 5 2 3 5 2 8 51 100 11 4 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 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 72 td 1H J 51 71 | 70 69 ddd 1H J 11 69 101 | 68 67 dd 1H J 12 74 | 68 67 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 | ir: 3 4 2 3 10 4 4 5 3 2 1 2 2 6 8 5 4 7 4 4 4 5 2 5 16 20 12 5 5 3 17 26 21 13 3 7 2 4 2 5 3 2 2 3 6 87 100 34 11 8 4 5 6 18 43 75 18 3 2 3 2 0 1 5 10 15 12 4 6 1 1 1 1 1 1 1 2 2 2 1 1 1 3 3 4 5 15 15 4 2 3 2 4 3 2 6 32 34 6 7 2 3 3 6 10 7 2 6 6 10 18 9 6 3 3 2 2 3 4 4 5 5 2 1 1 2 1 2 2 1 1 1 1 1 7 7 1 1 1 1 1 1 3 5 4 6 74 54 14 20 54 24 20 21 33 5 5 5 2 1 1 3 9 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 1 0 3 5 5 6 11 85 25 23 23 98 73 8 5 5 3 2 1 1 1 1 1 2 1 0 3 6 4 13 14 46 44 25 11 5 5 3 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 24 | 76 76 d 1H J 84 | 73 73 dd 1H J 25 89 | 71 71 d 1H J 89 | 70 69 d 1H J 21 | 69 69 dd 1H J 22 84 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c(-c2ccc(O)c(O)c2)nc2ncn(Cc3ccccc3)c12 | ir: 2 1 1 2 8 7 9 9 7 32 38 9 5 4 2 2 3 2 1 4 4 4 2 2 5 5 1 4 3 1 4 4 4 2 2 3 5 2 1 1 3 4 1 2 2 2 8 36 24 1 3 3 3 1 6 8 3 1 2 2 2 2 2 2 2 2 2 3 8 2 3 2 1 2 6 5 2 5 7 21 7 5 9 6 3 6 2 2 1 3 2 2 3 1 2 2 4 9 6 3 2 11 3 2 4 2 1 1 5 9 2 1 1 1 2 1 1 1 2 2 1 3 3 2 1 2 2 1 1 1 2 2 1 5 6 5 1 1 1 13 1 2 2 1 12 4 3 0 2 43 2 4 12 4 2 11 2 1 1 2 2 19 3 1 5 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 3 4 4 37 15 4 4 2 2 4 4 100 16 6 2 2 1 1 1 2 2 1 2 2 2 2 6 12 12 7 3 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 s 1H | 79 78 d 1H J 10 | 76 75 dd 1H J 22 86 | 75 75 d 1H J 21 | 73 72 m 4H | 72 71 ddt 2H J 9 16 68 | 70 69 d 1H J 86 | 69 69 s 1H | 56 56 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CSC(C)(C)C(N)C(=O)N2CCC(C)CC2)cc1 | ir: 2 2 2 2 2 2 1 2 4 1 1 2 3 3 1 4 3 1 1 2 2 0 1 2 2 2 1 2 1 1 3 2 2 2 3 13 10 6 3 5 2 2 2 2 2 0 2 2 2 1 1 2 2 2 4 19 19 8 20 3 3 8 5 13 22 5 11 17 4 4 5 7 7 9 13 18 6 19 31 7 3 9 16 2 2 5 9 8 4 6 2 2 3 2 2 2 2 7 3 3 1 2 2 2 3 6 10 3 3 6 2 2 3 3 3 5 4 4 5 3 6 5 4 5 5 8 6 12 6 15 11 34 49 15 8 5 2 2 2 2 1 2 1 1 3 2 6 38 26 8 2 1 5 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 4 1 2 3 3 2 3 2 3 5 3 4 9 12 4 13 32 6 2 2 2 1 0 2 2 1 2 1 3 4 18 32 12 8 3 9 11 11 36 100 10 3 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 72 71 dt 2H J 9 77 | 69 68 m 2H | 40 39 ddq 1H J 16 60 84 | 38 37 m 6H | 36 35 dddd 4H J 58 83 120 400 | 19 18 ddt 2H J 56 84 125 | 18 17 m 1H | 16 15 ddt 2H J 55 83 123 | 14 13 d 3H J 14 | 13 13 d 3H J 14 | 10 10 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1c2cc(OCc3cc(F)c(Oc4cncc(Cl)c4)c(F)c3)nc(=O)n2CC1(C)C | ir: 0 1 1 0 0 1 1 2 0 0 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 6 2 1 0 1 1 0 1 1 3 6 2 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 8 2 2 2 2 4 4 1 1 1 3 1 1 1 1 0 0 1 3 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 0 0 0 1 1 0 1 3 1 0 1 1 1 0 1 4 1 1 3 2 2 1 1 2 1 1 1 1 3 1 1 1 1 0 1 1 0 0 2 0 1 1 0 1 0 0 1 1 0 2 1 2 5 100 4 1 1 1 1 8 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 0 1 1 1 0 0 1 0 0 0 1 1 1 2 1 1 7 2 1 2 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 84 t 1H J 16 | 84 83 t 1H J 17 | 75 75 t 1H J 17 | 70 70 dq 2H J 8 113 | 54 54 s 1H | 54 53 t 2H J 8 | 41 40 s 2H | 29 28 s 3H | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccn1)C(=O)OCc1ccccc1 | ir: 3 3 1 6 3 2 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 9 5 10 4 9 13 4 8 5 6 3 8 9 8 4 2 3 2 3 1 1 0 1 1 2 1 1 1 4 4 1 1 1 1 1 1 1 2 2 1 1 1 2 3 2 2 1 1 1 1 1 1 2 0 1 1 1 1 0 0 0 0 1 3 2 1 1 1 0 2 3 1 2 2 1 1 1 1 0 1 1 1 1 2 2 5 1 2 2 2 1 1 3 8 6 5 5 2 5 3 2 6 2 1 4 5 1 2 4 5 6 3 2 3 3 21 100 13 7 4 19 15 7 21 2 3 3 5 4 2 8 8 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 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 1 0 1 1 1 1 1 1 1 1 1 3 5 1 2 6 7 3 12 12 12 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 2 3 1 1 2 2 20 36 33 11 4 4 1 1 1 0 0 0 0 0 0 1 0 1 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; 1HNMR: 84 84 dd 1H J 17 41 | 77 77 td 1H J 17 76 | 76 76 d 1H J 101 | 74 73 m 6H | 72 71 ddd 1H J 15 42 75 | 71 70 dq 1H J 11 78 | 58 57 d 1H J 71 | 52 51 m 2H | 46 45 dt 1H J 69 101 | 43 42 dq 1H J 57 71 | 33 32 ddd 1H J 7 69 154 | 30 29 ddd 1H J 7 69 154 | 14 14 s 7H | 13 13 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Ic1ccccc1OCCc1ccsc1 | ir: 6 2 1 2 7 2 1 4 3 2 1 3 3 2 1 7 6 2 1 2 2 2 1 2 6 7 1 3 2 1 1 2 2 3 2 3 2 1 2 3 3 7 100 13 18 29 13 5 2 2 2 4 2 1 2 5 8 10 5 3 3 2 4 4 2 2 12 9 8 11 4 3 1 1 2 4 3 1 3 2 3 3 4 5 6 2 3 3 32 2 3 3 3 4 8 5 19 4 3 2 2 2 3 2 1 1 2 2 1 2 3 3 8 3 4 3 2 2 4 2 2 2 4 2 2 2 3 7 2 3 5 4 7 52 13 4 9 6 8 11 5 2 6 3 2 3 4 16 7 10 3 2 9 20 4 2 2 6 3 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 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 4 6 2 2 4 3 0 3 7 3 19 19 98 49 19 60 30 13 7 4 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 2 1; 1HNMR: 77 76 dd 1H J 14 74 | 73 72 td 1H J 14 75 | 72 72 dd 1H J 17 52 | 70 70 tt 1H J 8 18 | 69 69 m 2H | 69 68 ddt 1H J 9 18 53 | 41 41 t 2H J 54 | 29 28 tt 2H J 8 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nc(Br)c(C)c(OCc2ccccc2)c1OC | ir: 2 2 1 2 2 1 1 1 3 1 1 1 1 1 1 1 1 2 3 5 11 10 3 2 2 1 2 2 2 4 3 3 2 1 2 2 2 3 8 13 17 33 14 9 5 3 1 3 1 1 1 1 1 1 1 1 1 2 2 3 4 2 1 2 2 2 5 3 9 5 7 4 4 10 7 3 3 8 4 2 1 9 5 2 1 1 1 1 2 11 1 1 1 1 1 1 2 2 2 4 2 1 1 1 1 1 1 1 1 1 1 8 1 1 1 1 1 2 4 4 3 6 6 17 11 3 3 3 6 2 1 1 2 9 10 5 3 1 1 1 1 2 4 12 11 16 5 1 1 2 3 17 100 0 0 2 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 7 9 12 49 28 22 3 4 3 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 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: 74 74 dq 2H J 10 74 | 74 73 m 2H | 73 73 m 1H | 51 51 t 2H J 9 | 40 40 s 3H | 39 39 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cn(CC2CC2)c2cc(F)c(F)cc2c1=O | ir: 0 3 5 3 1 2 4 2 0 3 4 2 1 3 5 3 5 4 4 1 1 3 4 6 2 3 3 1 2 3 3 2 1 3 6 2 3 4 4 1 9 7 4 2 3 5 14 100 5 5 4 2 2 4 4 0 2 5 6 1 3 4 2 2 8 10 6 15 6 26 2 1 3 4 4 1 3 3 1 1 3 7 4 3 4 5 2 1 4 3 3 10 5 4 1 3 5 3 2 2 5 5 1 7 8 4 0 2 5 4 0 2 5 4 2 2 4 3 1 2 5 3 3 4 5 2 1 5 4 3 1 3 3 3 11 3 4 1 2 3 5 2 2 6 9 2 2 7 5 26 3 7 4 6 26 5 3 2 4 69 5 2 2 5 7 1 2 4 2 1 2 4 2 1 2 4 2 0 2 4 2 0 8 4 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 2 3 6 6 4 4 6 10 22 8 23 17 6 10 4 3 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 83 82 dd 1H J 46 121 | 81 81 t 1H J 9 | 65 65 dd 1H J 43 121 | 41 41 dd 2H J 9 46 | 14 13 pt 1H J 47 57 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(I)CCCc1cc[nH]n1 | ir: 5 31 9 3 2 1 2 2 0 2 3 3 2 2 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 2 2 2 3 2 1 2 6 4 6 16 17 100 38 13 13 9 2 2 3 1 1 2 3 2 2 2 3 3 1 2 3 2 0 1 2 1 0 2 3 2 1 2 2 2 2 3 7 2 1 1 1 0 1 2 3 2 2 5 7 15 68 13 23 11 6 8 4 2 2 3 2 1 3 4 9 11 14 3 4 3 3 9 7 2 5 5 4 1 6 3 3 3 2 2 2 1 3 8 4 3 4 2 2 4 4 9 7 2 8 3 6 11 32 8 1 1 3 4 22 16 12 20 7 5 6 3 3 2 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 2 2 1 2 3 2 1 2 4 5 1 3 3 6 7 12 7 8 6 11 10 7 10 23 15 4 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 3 11 90 7 4 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 74 dd 1H J 19 34 | 60 60 dt 1H J 9 18 | 40 39 h 1H J 60 | 29 27 m 2H | 22 21 m 1H | 20 18 m 2H | 19 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(N2CCN(C(=O)OC(C)C)CC2)nnn1-c1ccccc1 | ir: 2 7 8 6 8 16 15 16 6 7 5 19 22 3 3 2 5 2 3 33 7 2 2 6 2 2 1 1 2 2 1 3 3 6 16 2 2 1 1 2 2 2 52 9 8 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 3 4 7 5 2 2 1 0 8 11 4 3 4 2 1 2 6 12 3 6 3 1 1 5 8 3 1 3 9 1 4 4 8 1 4 2 1 1 2 1 1 2 2 5 2 17 11 11 5 7 18 7 19 8 6 9 12 6 6 3 9 4 3 7 4 8 8 3 6 54 14 2 3 2 2 1 1 4 47 3 3 22 4 1 15 22 3 3 1 0 1 1 1 0 0 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 3 2 4 4 2 3 2 3 4 13 37 9 10 100 11 4 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0; 1HNMR: 75 74 m 4H | 72 72 m 1H | 51 50 hept 1H J 60 | 38 37 dd 4H J 45 59 | 36 36 dd 4H J 45 59 | 26 26 s 2H | 13 13 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNc1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1 | ir: 4 4 2 4 10 10 9 10 21 12 6 9 8 4 16 9 7 6 2 6 10 2 0 3 6 4 2 8 8 8 1 3 4 5 33 31 11 3 4 2 1 3 3 13 9 4 3 3 6 0 1 3 5 1 9 15 21 15 10 4 2 1 2 4 6 39 34 4 13 1 2 2 4 4 2 2 5 1 2 2 3 6 4 3 2 1 1 1 0 0 1 3 2 12 3 4 4 2 2 2 0 1 6 26 1 22 30 3 1 4 10 7 4 2 2 2 1 7 7 7 7 6 3 6 6 8 8 4 1 6 7 5 1 1 4 9 2 2 6 10 36 9 7 4 1 3 2 1 2 5 10 42 61 27 13 5 19 7 3 3 5 100 8 12 6 3 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 2 1 1 2 3 1 1 1 2 1 0 1 2 2 2 4 8 10 6 20 24 9 8 7 6 2 3 1 2 1 1 3 2 2 2 2 2 2 6 11 8 14 14 22 24 91 33 20 9 2 3 2 2 1 2 2 2 3 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 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 80 d 1H J 22 | 74 74 d 1H J 22 | 73 73 m 2H | 67 66 m 2H | 33 33 dd 1H J 35 42 | 33 32 qd 2H J 38 61 | 17 17 s 3H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCOCCOCCOCCN | ir: 2 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 1 1 3 2 2 1 4 4 2 2 4 2 6 4 20 3 3 6 25 15 52 17 7 11 12 9 5 8 5 16 13 24 31 44 20 16 5 3 5 3 6 3 3 2 1 1 1 1 0 0 1 1 0 1 3 2 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 2 2 1 2 1 0 2 1 1 2 6 5 11 9 6 7 6 6 7 8 23 12 24 29 17 1 3 2 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 0 0 1 1 4 4 2 1 1 1 1 1 1 1 1 2 1 2 2 2 4 7 40 23 15 13 10 6 9 5 57 100 10 4 2 2 2 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 37 36 m 8H | 35 34 t 4H J 40 | 29 28 tt 4H J 39 70 | 17 16 t 4H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N(n1c(=O)[nH]c2cc(CC)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O | ir: 7 25 6 17 8 13 13 9 5 23 13 39 8 6 11 6 4 8 15 46 49 25 13 10 4 7 7 5 5 7 6 3 3 9 21 6 14 18 9 11 18 9 8 2 3 8 8 7 26 32 38 19 16 9 7 2 12 28 9 2 8 13 6 4 8 13 50 52 22 10 11 7 12 8 5 3 8 9 24 6 6 8 5 4 6 7 16 92 97 8 2 10 14 8 3 8 20 22 8 8 16 10 75 37 38 11 3 7 8 7 3 13 16 13 10 7 9 14 7 9 12 26 40 27 10 15 3 6 14 12 5 7 15 9 6 18 10 27 5 23 5 5 4 8 7 7 5 8 6 0 4 83 11 21 5 5 5 16 18 31 10 3 4 7 5 52 5 7 4 2 4 7 4 2 4 6 4 2 4 6 4 2 4 6 3 2 5 6 3 2 5 6 3 2 5 5 3 3 5 5 3 3 5 5 3 3 6 5 2 3 6 5 2 3 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 5 6 3 2 5 6 3 3 5 6 3 3 5 5 3 3 5 5 3 3 6 6 3 4 6 5 3 4 12 17 10 5 7 6 3 5 8 8 3 7 7 9 100 60 15 25 51 28 39 13 5 4 6 4 3 5 6 4 3 5 6 3 2 5 7 4 3 8 13 24 46 29 13 12 11 6 6 3 3 5 5 3 3 5 4 2 4 5 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 5 4 2 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 3 3 5 4 3 3 5 4 2 4 5 4 2 4 6 4 2 4 6; 1HNMR: 84 84 s 1H | 78 77 d 1H J 9 | 75 75 d 1H J 33 | 65 65 d 1H J 33 | 43 42 q 2H J 66 | 38 38 s 3H | 29 29 s 3H | 28 27 qd 2H J 9 73 | 13 12 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(C(C)C)P1OCCS1 | ir: 12 5 0 6 11 5 0 7 11 5 1 12 13 7 1 10 12 7 15 18 38 14 4 9 8 4 3 8 8 2 2 8 10 4 8 12 9 3 5 69 14 3 10 9 7 2 5 9 6 1 12 10 8 3 14 12 6 0 6 10 6 3 9 13 5 2 9 9 6 54 35 22 12 11 19 29 11 12 14 11 5 5 9 11 12 62 100 35 7 4 11 11 4 6 10 13 42 50 31 20 9 5 14 8 4 15 29 10 2 8 12 7 0 9 15 12 6 9 21 9 10 16 20 10 8 13 7 7 12 17 31 65 14 29 16 5 2 7 9 2 2 7 8 2 3 8 7 2 3 8 7 2 3 8 6 1 4 8 6 1 4 9 6 1 4 9 5 0 5 10 5 0 5 10 4 0 5 9 5 1 5 8 4 1 6 8 4 1 6 8 3 2 6 8 3 2 7 7 3 3 7 7 2 3 7 6 2 3 8 6 2 3 8 6 1 4 8 6 1 4 8 5 1 4 9 5 1 5 9 5 1 5 9 4 1 5 9 4 1 6 8 4 2 6 8 3 2 6 8 3 2 7 7 3 3 7 7 3 3 8 6 3 3 8 6 2 4 8 6 5 9 13 8 2 6 12 10 5 11 15 10 4 14 68 52 26 17 12 6 4 6 8 5 2 6 8 4 2 6 8 4 3 6 7 4 2 6 7 3 3 6 7 3 3 7 7 3 3 7 6 3 3 7 6 2 4 7 6 2 4 7 5 2 4 8 5 2 4 8 5 1 5 8 5 1 5 8 4 2 5 8 4 2 5 7 4 2 6 7 4 2 6 7 4 3 6 7 3 3 6 6 3 3 6 6 3 3 7 6 3 4 7 6 2 4 7 5 2 4 7 5 2 4 7 5 2 5 8 5 2; 1HNMR: 41 41 dt 2H J 56 81 | 33 32 m 4H | 11 11 d 11H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C1(c2ccccc2)CCC(C)(CN)CC1 | ir: 3 1 2 2 3 2 3 3 2 2 1 2 1 1 1 3 2 1 1 1 2 3 2 2 5 7 1 2 1 2 2 2 3 5 1 2 2 1 2 2 1 10 9 3 1 2 2 1 1 1 2 2 2 2 1 4 2 8 25 4 29 0 4 3 4 12 3 6 18 28 14 50 10 8 3 3 2 2 3 27 2 1 2 3 1 2 3 7 4 3 1 2 1 3 8 4 2 2 2 2 3 3 2 2 2 4 2 3 3 2 2 2 2 2 2 1 8 4 2 7 4 6 9 7 5 7 11 7 6 6 13 10 8 5 22 26 12 11 5 4 3 2 2 3 5 8 4 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 3 4 2 1 2 2 1 2 2 2 5 3 11 13 18 6 3 2 2 1 1 2 2 1 2 3 8 13 10 18 14 4 4 3 2 51 100 0 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 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; 1HNMR: 73 72 m 6H | 27 27 t 2H J 68 | 23 23 s 5H | 23 22 ddd 2H J 48 73 130 | 18 17 m 5H | 17 16 t 2H J 68 | 16 15 ddd 2H J 49 74 139 | 9 9 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=S)c1ccc(Br)cc1 | ir: 1 42 5 5 2 6 4 2 1 4 4 34 10 56 5 1 1 2 4 1 1 2 3 1 0 2 3 1 1 3 2 3 1 8 3 1 1 3 2 0 1 3 2 0 1 3 2 0 2 5 2 3 2 16 53 26 33 6 3 1 3 4 1 0 2 3 1 0 5 35 11 6 2 3 8 2 2 2 1 1 2 3 1 1 5 7 2 7 2 5 1 1 3 2 1 1 3 4 20 2 3 2 1 1 3 2 10 5 28 5 1 5 5 8 15 25 13 11 7 5 6 3 2 2 3 3 4 12 7 7 2 3 3 1 1 2 2 1 1 2 2 1 1 2 4 4 5 100 33 2 3 4 5 1 4 3 3 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 4 6 1 1 2 2 1 2 3 3 1 6 7 4 4 13 11 42 41 21 10 16 8 4 4 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 80 79 m 2H | 76 76 m 2H | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)c1ccc(C(=O)OCc2ccccc2)cc1 | ir: 17 19 13 11 6 7 8 6 7 11 10 13 19 7 6 6 6 6 6 11 12 26 48 17 8 6 7 6 7 14 18 7 7 7 8 10 7 6 17 24 100 15 11 6 6 6 6 6 6 6 6 6 7 8 22 31 25 18 6 5 7 7 6 10 7 7 6 5 10 8 11 15 6 6 6 5 6 7 12 12 11 5 6 6 5 5 6 6 20 16 7 7 6 6 6 6 8 12 12 7 5 6 6 6 5 6 8 8 0 36 4 7 7 8 17 37 19 9 7 9 8 7 9 10 9 25 16 9 9 5 5 6 7 8 19 19 10 28 28 12 7 27 44 71 52 9 8 9 7 6 7 24 16 7 6 7 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 6 5 6 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 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 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 6 6 6 6 5 6 7 7 9 18 31 63 59 35 17 11 10 8 9 7 6 7 7 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 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; 1HNMR: 81 80 m 4H | 74 73 m 4H | 73 73 m 1H | 53 53 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C[C@H]1O[C@@H]1c1ccccc1 | ir: 0 12 19 12 5 16 19 18 9 15 22 21 13 21 20 14 3 12 13 6 5 11 14 5 3 12 15 6 8 28 33 31 19 20 20 26 35 59 32 21 64 31 28 14 17 19 13 5 10 13 11 9 10 31 22 7 8 18 8 0 9 14 8 4 10 20 14 26 62 53 8 5 16 15 15 11 22 16 13 6 17 13 4 4 11 12 4 5 11 11 9 22 24 10 4 8 24 15 5 10 16 13 10 46 53 13 5 8 14 9 1 7 13 7 1 7 13 7 1 9 14 10 3 13 14 7 4 9 14 7 4 10 15 15 34 68 22 7 9 12 15 41 19 29 17 12 14 28 32 36 11 35 20 7 8 17 32 32 9 12 9 2 11 14 9 3 7 12 7 1 7 13 7 1 7 12 6 1 7 12 6 2 8 11 5 2 8 11 5 3 9 11 5 3 9 10 4 3 9 10 4 4 10 9 4 5 10 9 3 5 11 9 2 5 11 8 2 6 11 7 2 6 12 7 1 6 12 7 1 7 12 6 1 7 12 6 2 7 11 5 2 8 11 5 3 8 11 5 3 9 10 4 3 9 10 4 4 9 9 4 4 10 9 4 5 11 9 4 5 12 9 3 6 12 9 3 7 13 10 3 7 18 14 14 22 49 100 62 99 32 22 10 14 14 7 4 8 11 6 4 9 10 6 4 8 10 5 4 9 10 5 4 9 9 4 4 9 9 4 5 9 8 4 5 10 8 3 5 10 8 3 6 10 7 3 6 11 7 2 6 11 7 2 7 11 6 2 7 10 6 3 7 10 6 3 8 10 5 3 8 9 5 4 8 9 5 4 8 9 5 4 9 9 4 5 9 8 4 5 9 8 4 5 10 8 4 6 10 7 3 6 10 7 3 6 10 7 3 7 11; 1HNMR: 96 96 dd 1H J 18 53 | 74 73 m 4H | 74 73 m 1H | 41 40 dd 1H J 53 68 | 40 40 dd 1H J 18 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2coc3cc(OC)cc(I)c3c2=O)cc1 | ir: 0 1 1 1 0 1 1 1 0 1 2 2 2 4 4 1 2 2 5 5 1 1 5 3 1 3 1 1 1 1 1 3 11 2 2 0 1 3 21 4 1 1 2 9 2 1 3 18 14 5 3 1 3 34 100 8 18 10 4 2 11 4 3 15 8 19 29 13 19 64 2 3 1 4 1 0 4 2 0 0 2 2 0 4 6 1 2 2 1 1 1 1 2 1 1 2 1 4 1 1 3 11 7 1 1 2 1 1 1 1 0 1 1 3 2 5 1 2 1 2 1 1 2 4 4 1 1 4 2 1 1 1 1 0 1 1 1 1 12 2 2 0 11 3 0 2 32 7 3 2 9 9 9 5 2 24 2 18 2 3 7 60 2 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 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 2 1 1 1 1 1 1 1 1 1 1 1 2 6 5 3 24 94 49 6 49 8 8 5 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 81 81 s 1H | 75 74 m 2H | 73 73 d 1H J 20 | 70 69 m 2H | 68 68 d 1H J 22 | 38 38 d 6H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2c(=O)[nH]c(C3CCN(S(N)(=O)=O)CC3)cc12 | ir: 7 7 5 5 7 6 5 7 9 5 4 5 5 4 15 7 4 6 7 7 4 3 3 4 5 6 5 3 3 3 3 3 3 3 3 3 5 3 4 5 3 5 3 5 6 39 53 7 4 10 5 9 13 6 5 5 4 4 5 4 3 3 4 5 6 4 6 7 5 8 9 6 4 9 10 10 9 6 9 18 22 34 24 54 71 25 25 31 21 22 30 17 16 25 7 20 15 11 9 15 10 12 8 6 8 10 12 6 7 8 5 7 5 6 5 8 16 13 18 50 13 35 23 23 11 9 11 9 5 9 5 7 15 9 10 6 5 4 4 6 16 13 5 4 10 6 4 3 3 4 4 3 3 5 6 16 36 5 4 0 70 6 10 5 4 2 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 4 4 4 4 4 4 4 6 6 4 6 6 6 25 13 10 10 5 3 3 3 5 3 3 4 5 3 4 6 5 6 16 51 25 11 9 16 80 100 23 15 6 7 5 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 92 92 s 1H | 79 78 m 1H | 74 74 ddd 1H J 7 14 80 | 73 73 t 1H J 81 | 72 72 d 1H J 14 | 64 63 s 2H | 34 33 ddd 2H J 74 101 134 | 33 32 ddd 2H J 74 101 134 | 31 30 pd 1H J 17 53 | 25 24 d 3H J 6 | 22 21 m 2H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1nc2cc(N(C)c3ccnc(Cl)n3)ccc2n1C | ir: 3 6 6 7 5 11 5 3 1 4 7 13 24 26 4 3 1 3 3 2 3 3 3 1 2 3 8 2 1 4 9 2 1 7 11 23 40 6 3 2 1 3 3 2 13 27 10 2 2 3 2 1 2 3 13 18 4 5 2 0 2 3 1 1 3 8 3 3 12 8 3 6 12 14 7 3 4 4 2 1 2 3 2 2 4 3 1 1 2 3 1 2 2 2 1 1 2 2 2 1 3 2 1 1 3 2 1 2 3 2 4 3 4 4 2 100 12 4 1 5 6 6 6 9 10 3 1 4 4 3 1 3 5 2 4 5 5 2 1 2 2 13 20 7 5 4 11 13 22 98 20 8 32 9 7 7 5 47 51 7 2 2 1 2 21 1 1 2 2 0 2 3 1 0 1 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 2 1 2 2 2 1 2 2 3 3 7 4 18 17 12 9 3 1 2 3 2 1 2 3 1 1 2 2 1 1 2 3 2 4 7 8 14 17 8 5 3 5 4 3 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 83 82 d 1H J 44 | 75 75 dd 2H J 25 48 | 71 71 dd 1H J 21 76 | 67 66 d 1H J 44 | 48 47 q 1H J 42 | 36 36 s 3H | 35 34 s 3H | 32 32 d 3H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCc1c[nH]c2ccc(F)cc12 | ir: 18 13 14 16 34 23 0 8 12 5 2 7 10 5 1 8 10 6 10 19 24 18 1 17 83 52 66 11 18 6 4 7 8 4 6 12 7 5 4 11 8 3 4 10 7 2 6 9 7 2 5 9 20 15 23 16 5 4 15 12 5 1 7 11 7 2 12 22 15 4 7 8 4 4 22 33 4 1 9 10 3 2 10 14 4 7 95 100 39 23 16 11 12 22 17 13 8 6 9 7 5 13 13 13 12 6 8 13 65 6 13 6 1 9 14 7 1 6 9 8 10 8 11 8 2 7 16 6 6 7 8 4 5 7 7 4 3 7 8 5 19 33 14 13 6 7 6 2 3 7 9 16 21 97 43 7 5 7 5 3 4 6 9 7 5 8 5 1 4 8 5 1 5 8 4 2 5 8 4 2 5 8 4 2 5 7 4 2 6 7 4 2 6 7 3 2 6 6 3 3 7 6 3 3 7 6 2 3 7 6 2 3 7 5 2 4 8 6 3 4 8 5 2 5 8 5 1 5 8 5 1 5 8 4 2 5 8 4 2 5 7 4 2 7 8 4 3 6 7 4 3 6 7 3 3 7 7 3 4 7 7 3 3 7 6 3 4 7 6 2 4 7 6 3 5 8 6 3 5 10 7 2 7 12 17 1 25 38 37 15 39 25 9 6 28 53 19 3 6 8 4 2 6 7 4 3 8 8 3 2 7 9 1 50 95 20 7 5 6 6 4 4 6 6 3 4 7 5 3 4 7 5 3 4 7 5 2 4 7 5 2 5 7 5 2 5 7 4 2 5 7 4 2 5 7 4 3 5 6 4 3 5 6 4 3 6 6 3 3 6 6 3 3 6 6 3 4 6 5 3 4 6 6 3 4 7 5 3 4 7 5 2 4 7 5 2 4 7 5 2; 1HNMR: 94 93 d 1H J 71 | 74 73 dd 1H J 46 73 | 73 72 dd 1H J 25 121 | 71 71 m 2H | 37 37 q 2H J 58 | 30 29 td 2H J 9 57 | 25 25 t 1H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(=O)N(c1c(C)ccc2ccccc12)C1COC(=O)C1 | ir: 10 6 0 6 12 7 1 8 10 6 2 6 9 5 5 9 11 6 4 11 10 5 3 7 8 3 2 8 9 3 4 9 9 7 11 16 9 2 5 10 9 2 10 14 7 2 11 11 8 1 5 12 20 100 12 11 6 8 8 18 5 1 7 12 5 2 11 16 22 3 7 9 6 5 8 10 4 2 7 9 4 3 7 7 6 3 7 8 5 4 8 7 2 4 8 7 2 8 17 8 3 5 12 8 2 6 12 7 2 9 37 19 8 11 11 11 2 8 11 6 2 7 11 7 4 8 15 9 4 7 10 10 7 11 11 13 10 9 7 4 4 9 8 6 52 22 9 13 5 17 25 13 4 8 6 3 5 10 7 3 5 8 6 1 4 9 5 2 5 9 5 1 5 9 5 1 5 8 4 2 5 8 4 2 6 8 4 2 6 7 4 3 6 7 3 3 6 7 3 3 7 7 3 3 7 6 3 3 7 6 2 4 7 6 2 4 8 6 2 4 8 5 2 5 8 5 2 5 8 5 1 5 8 5 2 5 8 4 2 6 8 4 2 6 7 4 3 6 7 4 3 6 7 3 3 7 7 3 3 7 6 3 4 7 6 3 4 7 6 3 5 8 6 3 5 11 9 5 7 9 6 4 6 11 10 23 28 36 21 4 6 9 5 3 6 8 4 2 6 7 4 3 6 7 4 3 6 7 4 3 6 7 3 3 6 6 3 4 7 6 3 4 7 6 3 4 7 6 3 4 7 5 2 4 7 5 2 5 8 5 2 5 8 5 2 5 7 5 2 5 7 4 2 5 7 4 3 6 7 4 3 6 7 4 3 6 6 4 3 6 6 3 4 6 6 3 4 6 6 3 4 7 6 3 4 7 5 3 4 7 5 3 5 7 5 2 5 7 5 2; 1HNMR: 80 79 m 1H | 78 77 m 2H | 76 76 ddd 1H J 12 71 80 | 76 75 ddd 1H J 13 72 85 | 72 72 m 1H | 47 46 m 1H | 45 44 m 2H | 38 37 m 2H | 34 33 s 2H | 30 29 m 1H | 27 26 m 1H | 24 24 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCC(=O)N(C)c1ccc(-c2ccc(C#N)cc2)cc1 | ir: 4 5 5 5 2 4 5 7 2 6 6 3 1 5 5 4 0 5 5 2 2 10 9 9 12 22 16 5 5 5 4 5 3 12 4 6 3 6 14 5 5 6 8 1 5 9 6 10 3 6 3 1 5 11 23 60 10 8 14 0 5 5 3 1 13 8 5 4 7 17 3 1 2 4 1 2 4 5 3 3 4 5 1 1 3 3 2 4 4 9 2 2 4 3 4 3 4 7 1 5 6 8 3 5 3 4 2 4 4 3 5 9 5 9 2 5 6 10 5 5 13 11 3 7 16 3 4 7 5 7 4 3 4 2 1 4 5 4 3 9 6 4 11 44 100 5 18 29 13 8 8 6 25 7 3 5 4 2 2 7 3 0 1 4 4 0 2 3 2 0 2 4 2 0 2 4 2 0 2 3 2 0 4 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 2 3 6 5 2 3 4 3 1 3 5 8 8 13 16 47 95 39 8 5 5 3 5 3 1 3 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 79 79 m 2H | 79 78 m 2H | 76 75 m 2H | 74 73 m 2H | 37 36 s 2H | 32 32 s 2H | 25 24 m 4H | 19 18 tt 2H J 80 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2cc(Nc3ncc(F)c(Nc4cccc(C(C)C)c4)n3)ccc2o1 | ir: 2 5 4 12 5 7 6 4 2 3 2 2 2 2 2 4 4 4 1 25 10 9 16 5 17 39 13 4 4 3 5 14 6 3 2 1 1 2 1 3 1 3 2 2 2 7 6 5 7 0 6 6 10 19 31 44 10 7 2 2 2 3 2 0 2 4 12 12 8 9 1 1 1 2 1 2 3 2 1 1 2 2 1 1 2 4 1 2 6 2 8 5 18 4 3 3 2 1 2 2 3 12 9 2 1 9 21 8 3 1 2 3 3 5 9 2 1 2 6 3 2 2 1 1 2 2 3 3 3 6 14 1 2 1 1 1 1 2 3 5 14 10 6 8 3 14 3 4 27 2 4 41 37 11 49 3 4 100 9 3 3 1 2 8 14 10 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 5 9 46 11 6 11 7 2 3 3 2 1 1 4 2 1 1 3 4 2 2 3 3 2 13 13 8 23 34 23 18 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 s 1H | 88 87 d 1H J 24 | 80 80 d 1H J 139 | 79 78 t 1H J 23 | 77 76 d 1H J 21 | 75 74 m 2H | 74 74 dd 1H J 22 82 | 73 72 m 2H | 70 70 ddt 1H J 9 19 77 | 40 39 s 2H | 29 28 dpd 1H J 58 66 76 | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC(C(=O)OCc1ccccc1)c1cccc(Br)c1 | ir: 6 10 15 6 7 3 2 3 3 8 4 3 3 2 1 2 2 1 1 2 8 3 2 3 4 2 3 5 4 10 11 15 19 4 3 16 10 6 6 8 31 6 3 2 3 6 6 22 4 2 2 2 2 2 2 2 2 2 2 3 2 3 3 2 3 2 12 4 5 7 2 2 2 2 1 2 3 3 5 3 3 3 2 3 5 9 2 2 5 11 3 2 2 4 3 3 6 4 7 8 2 3 2 2 2 1 2 2 2 2 2 1 2 2 3 4 8 9 7 24 14 15 4 7 3 6 14 15 6 5 6 4 3 2 2 9 3 2 3 7 11 4 8 17 25 86 10 9 4 45 6 7 4 2 29 0 2 3 2 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 2 2 1 2 3 2 2 2 2 2 2 4 3 3 3 4 10 12 6 37 100 25 9 3 3 2 2 2 3 2 2 3 2 2 1 2 2 2 1 3 2 2 5 6 20 86 12 2 3 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 td 1H J 8 22 | 75 74 m 2H | 74 73 m 6H | 73 73 m 1H | 59 58 d 1H J 84 | 52 51 m 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c(=O)n(C2CC2)c2c(OC(F)F)c(F)c(F)cc12 | ir: 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 2 2 1 1 4 3 3 1 1 1 1 1 1 1 1 1 6 4 3 3 6 2 1 1 4 4 4 3 2 2 1 1 4 4 3 3 7 7 19 48 98 5 3 2 3 5 3 3 2 2 2 1 3 4 2 2 1 2 2 10 18 3 5 5 4 3 2 1 1 1 1 1 4 6 2 1 1 2 4 2 1 1 1 2 1 3 1 1 3 3 1 1 1 1 1 1 2 6 2 6 4 3 3 3 3 6 5 4 4 1 1 1 1 2 2 2 4 3 2 1 1 2 8 7 1 1 1 1 1 1 5 7 3 11 14 3 3 8 32 23 3 1 1 1 1 16 9 5 100 25 0 1 1 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 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 1 1 1 1 1 1 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 1 1 2 1 1 1 1 1 1 1 3 2 1 2 4 6 4 10 4 3 4 2 2 1 1 2 2 1 1 1 1 1 0 1 1 1 1 3 6 4 75 25 23 22 4 1 1 1 2 1 1 4 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 100 100 s 1H | 76 76 dd 1H J 48 121 | 67 67 s 0H | 42 41 p 1H J 59 | 13 12 m 2H | 11 10 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(Cl)nc2)cc1OC | ir: 3 2 3 10 4 4 6 3 2 3 10 9 14 9 6 10 11 6 3 3 5 9 4 4 2 3 10 15 7 3 4 18 7 1 13 19 17 5 1 7 16 10 2 7 3 2 6 10 18 4 5 8 7 14 21 13 19 11 11 12 37 19 2 6 2 1 2 21 7 10 18 14 4 6 3 3 2 3 4 2 2 1 4 6 8 14 23 42 31 33 10 3 4 2 9 3 3 2 2 3 1 1 2 4 6 7 31 15 8 8 8 4 2 10 26 12 19 9 8 4 2 4 6 11 26 11 6 15 10 6 3 5 100 11 5 15 2 2 1 2 1 3 15 23 4 1 1 5 15 4 11 4 5 7 2 1 1 0 1 4 24 5 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 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 0 1 1 0 1 2 1 1 1 3 2 3 5 4 5 18 37 69 28 10 3 1 4 9 33 2 4 1 1 0 2 1 1 2 3 2 3 55 48 4 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; 1HNMR: 84 83 m 1H | 76 76 m 1H | 73 72 m 4H | 71 71 ddt 2H J 9 16 71 | 69 69 m 2H | 69 68 m 1H | 50 49 m 2H | 43 42 m 1H | 39 38 d 6H J 22 | 38 38 dt 1H J 62 77 | 32 31 ddd 1H J 49 62 134 | 31 30 ddt 1H J 9 59 142 | 30 29 ddd 1H J 49 62 136 | 29 28 ddt 1H J 9 59 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1cc(OCC=C(C)C)c2c(=O)c(OC)c(-c3ccc(Cl)cc3)oc2c1 | ir: 5 1 1 2 2 2 2 1 1 2 7 6 3 2 3 2 3 2 1 1 1 2 1 2 5 1 1 2 2 1 1 1 1 2 9 2 3 1 1 1 1 1 1 1 1 2 2 5 11 8 2 1 4 2 12 40 11 4 3 3 2 4 2 7 6 13 23 28 13 5 12 8 8 7 7 7 8 17 3 2 1 1 2 2 0 1 1 1 0 1 5 3 9 3 2 3 3 2 2 1 1 1 2 1 0 0 1 1 1 1 1 2 0 1 2 2 1 2 5 5 4 4 6 6 1 2 1 1 1 1 7 3 1 1 2 2 1 1 1 1 3 1 0 1 1 1 3 11 32 4 1 3 10 2 3 2 1 6 50 5 2 15 99 6 2 2 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 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 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 2 4 11 15 26 100 25 5 3 4 2 2 2 1 1 1 1 0 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 76 m 2H | 76 75 m 2H | 65 65 d 1H J 24 | 63 63 d 1H J 24 | 53 52 ddp 1H J 18 33 50 | 51 51 s 2H | 46 45 ddq 2H J 11 20 50 | 39 38 s 3H | 35 35 s 3H | 18 17 dh 3H J 12 23 | 17 17 hept 3H J 12 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O | ir: 1 4 8 9 8 5 8 4 0 5 8 4 2 6 7 3 1 6 7 3 7 14 14 3 5 21 9 3 2 11 11 2 2 7 6 1 3 8 9 7 5 7 5 1 3 7 7 20 100 97 22 24 18 11 9 1 4 8 4 0 5 12 7 11 23 21 14 6 9 9 3 1 6 9 9 3 6 7 4 1 5 6 2 2 6 13 4 4 7 11 5 8 12 8 6 6 8 5 1 3 8 6 1 4 8 11 5 5 9 8 2 4 9 7 4 6 9 8 6 11 10 4 6 7 8 9 21 8 20 12 3 5 6 3 2 9 18 3 2 6 6 3 3 6 6 7 22 14 21 35 19 17 15 7 6 8 29 35 50 16 11 5 4 7 5 0 4 7 4 0 4 8 4 0 4 8 4 0 4 7 3 1 4 7 3 1 5 6 3 1 5 6 2 1 5 6 2 2 5 5 2 2 6 5 2 2 6 5 1 2 6 5 1 3 6 4 1 3 7 4 1 3 7 4 0 3 7 4 0 4 7 3 0 4 7 3 1 4 6 3 1 4 6 3 1 5 6 3 1 5 6 2 2 5 5 2 2 5 5 2 2 6 5 2 3 6 5 1 3 7 5 2 3 7 6 2 5 7 5 2 4 8 8 7 15 33 23 25 26 17 6 4 5 7 4 2 5 7 4 3 7 6 3 2 7 7 4 4 10 12 7 27 21 7 3 5 9 7 4 4 6 5 2 3 6 5 2 3 6 4 1 3 6 4 1 3 6 4 1 4 6 4 1 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 2 4 5 3 2 5 5 3 2 5 5 2 2 5 5 2 3 5 5 2 3 5 5 2 3 6 4 2 3 6 4 2 3 6 4 1 3 6 4 1 4 6; 1HNMR: 78 77 d 1H J 75 | 74 74 d 2H J 22 | 73 73 t 1H J 22 | 46 45 s 2H | 41 39 dhept 1H J 58 75 | 12 12 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC(c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2Br)CC1 | ir: 3 7 5 7 3 3 5 5 4 2 2 4 6 4 1 5 4 5 2 2 4 5 3 4 3 4 2 2 2 2 2 4 1 1 1 2 3 18 25 25 13 2 24 5 3 2 2 2 3 2 3 2 3 4 4 22 17 12 16 15 12 3 3 4 3 3 4 3 5 8 24 18 8 6 6 13 3 3 3 3 2 4 9 5 4 1 3 6 4 3 8 2 1 6 7 4 3 5 6 7 17 4 2 2 3 2 3 2 2 3 5 5 36 4 5 1 3 2 3 5 4 4 4 3 2 15 7 4 5 7 6 4 2 12 12 8 15 5 8 5 1 2 2 2 3 8 5 13 31 17 12 34 17 5 3 7 82 6 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 3 2 3 2 2 6 7 5 25 4 1 1 1 2 2 1 1 2 2 2 2 6 5 7 6 9 16 22 2 5 64 21 7 1 0 3 2 1 4 100 3 2 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 81 81 s 1H | 76 76 dq 2H J 14 77 | 73 72 m 2H | 56 56 s 2H | 39 38 ddd 2H J 60 88 136 | 35 34 ddd 2H J 60 88 136 | 32 31 m 1H | 30 29 m 1H | 28 27 m 1H | 21 20 dp 1H J 55 92 | 20 19 ddt 2H J 57 86 123 | 17 16 ddt 2H J 58 88 123 | 14 14 t 2H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1Cl | ir: 0 4 8 6 2 1 1 1 2 7 1 3 1 3 5 6 4 4 11 4 13 39 35 12 4 4 3 4 9 5 7 5 7 7 3 4 16 21 9 4 1 2 1 0 1 1 1 1 1 2 1 1 2 2 3 13 18 4 1 1 0 5 1 0 1 1 1 1 5 4 2 0 4 2 1 4 10 6 4 54 18 5 2 1 2 1 2 2 3 1 0 0 1 1 1 2 1 7 3 7 4 1 0 0 1 1 0 1 1 1 1 0 1 1 1 13 4 3 9 6 2 2 1 1 18 1 1 1 1 4 2 4 2 2 2 13 1 1 0 1 1 1 1 3 10 16 1 3 14 9 27 10 41 4 2 4 1 1 2 1 1 1 2 2 1 0 0 1 0 0 0 1 0 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 3 2 5 9 2 4 14 31 3 1 0 1 1 2 0 14 100 5 2 1 1 1 1 1 1 1 1 1 2 3 9 27 5 5 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 81 d 1H J 22 | 79 78 dd 1H J 22 82 | 77 76 d 1H J 82 | 70 69 s 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Sc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1 | ir: 1 1 1 2 1 1 1 2 1 2 1 2 5 3 3 3 11 9 5 5 3 24 22 4 3 0 1 1 1 0 3 1 1 2 3 2 1 1 1 2 2 24 5 5 1 0 0 1 0 0 0 1 0 0 1 5 5 1 1 1 1 1 0 2 0 0 1 3 2 1 1 3 2 2 4 16 2 2 14 20 2 1 1 1 0 1 3 2 1 0 1 0 0 0 1 1 3 0 1 1 0 0 0 0 0 0 1 1 5 4 2 1 0 1 1 1 3 2 1 1 0 1 1 1 1 2 1 1 0 1 1 0 0 1 3 9 2 2 5 2 2 3 13 6 25 7 1 1 2 4 5 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 1 0 0 1 1 0 1 2 2 3 6 100 24 3 2 1 1 2 1 0 3 6 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: 79 79 m 3H | 78 77 m 2H | 76 76 m 4H | 75 74 m 2H | 74 73 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)C1CCC(CCO)CC1 | ir: 2 3 4 4 2 7 14 17 9 9 15 3 2 6 5 3 2 2 3 6 2 5 3 1 1 2 2 2 6 10 9 2 9 5 4 2 2 5 16 32 23 5 5 1 2 3 3 1 1 2 2 1 2 3 3 1 4 5 5 4 4 4 2 1 3 5 8 9 14 11 12 4 4 3 3 3 5 5 9 3 5 7 3 7 7 14 23 54 48 39 86 27 6 9 13 6 9 21 14 7 5 3 4 4 13 13 29 25 6 25 25 10 14 7 1 2 3 2 2 3 8 7 4 9 7 4 0 12 6 5 3 7 5 6 13 100 34 8 1 3 3 2 21 50 6 11 22 13 3 1 1 3 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 0 0 1 1 0 0 2 2 0 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 2 2 3 5 6 15 9 5 3 1 5 5 6 9 16 21 27 70 40 14 3 1 3 6 8 17 11 5 1 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 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 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 74 73 d 4H J 41 | 73 73 m 1H | 51 51 s 2H | 36 36 q 2H J 58 | 25 24 p 1H J 67 | 24 23 t 1H J 61 | 19 18 m 2H | 16 15 m 5H | 15 14 dt 2H J 57 67 | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(Oc3ccc4[nH]c(C)c(C)c4c3)ncnc2cc1OCCCN1CCOCC1 | ir: 1 2 3 1 2 2 4 7 2 2 2 1 1 1 1 1 1 2 2 2 3 14 3 3 4 9 8 15 5 3 3 3 1 3 4 7 4 1 1 2 4 5 1 1 1 3 1 1 3 16 100 10 9 14 10 13 3 2 2 1 4 5 2 1 8 10 13 12 17 12 14 0 10 8 4 6 5 4 1 1 17 4 2 1 3 6 6 4 2 2 1 1 2 2 0 2 4 3 0 18 2 3 2 3 3 4 5 8 12 22 2 3 2 2 2 2 2 1 1 2 2 2 4 6 3 3 1 2 3 4 2 1 1 3 1 1 1 2 1 2 1 11 46 16 8 1 5 8 1 0 1 1 2 2 5 30 37 47 4 0 1 1 3 4 1 1 5 20 1 0 0 1 1 0 1 1 1 1 1 1 1 1 0 1 0 0 1 1 0 0 0 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 7 11 5 19 50 17 12 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 12 12 19 10 7 3 2 1 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0; 1HNMR: 86 85 s 1H | 80 80 s 1H | 76 76 s 1H | 75 74 dd 1H J 27 73 | 73 73 d 1H J 27 | 73 72 s 1H | 72 71 d 1H J 71 | 41 41 t 2H J 66 | 39 38 s 3H | 37 37 m 4H | 28 27 t 2H J 65 | 26 25 m 5H | 23 23 s 3H | 23 22 s 3H | 19 18 p 2H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits