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CC(C)(C)OC(=O)N1CCc2cn(C3CCNCC3)nc2CC1 | ir: 3 9 5 3 1 2 6 3 4 3 29 8 12 10 4 5 6 8 8 4 1 1 1 1 0 1 0 0 3 4 5 2 1 0 1 1 2 4 4 3 1 1 2 1 1 2 3 3 9 11 11 12 27 9 2 6 9 3 3 1 2 3 11 11 4 4 3 10 12 9 2 1 2 3 1 2 1 1 0 0 0 0 0 0 0 0 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 4 6 3 2 3 2 9 3 24 24 10 12 6 13 10 17 23 17 11 19 33 13 3 7 8 11 15 29 9 8 8 4 4 3 5 6 5 11 2 1 3 5 22 6 1 1 1 3 14 61 11 1 1 2 4 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 0 0 1 1 1 1 1 1 3 1 2 1 7 5 4 2 3 4 3 2 6 12 18 3 3 2 1 5 17 17 3 1 1 1 1 1 0 0 0 1 1 2 4 5 31 100 9 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; 1HNMR: 70 70 q 1H J 9 | 45 44 m 1H | 39 39 p 1H J 31 | 37 37 t 2H J 66 | 36 36 t 2H J 61 | 32 31 ddt 2H J 29 57 128 | 30 29 m 5H | 28 28 t 2H J 62 | 21 20 dddd 2H J 27 37 55 145 | 19 18 dddd 2H J 27 37 55 146 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cc(CO)c(=O)n(CCCc3ccc(F)cc3)n2)cc1F | ir: 10 14 11 7 4 5 4 6 7 10 9 4 5 10 4 9 4 3 7 6 2 4 3 3 14 13 15 3 2 1 2 2 1 3 1 2 6 3 2 1 3 2 2 3 2 4 4 32 8 9 7 6 11 10 63 26 55 24 10 3 4 2 6 6 5 4 20 16 18 3 2 3 2 2 14 4 1 1 5 4 1 3 3 3 11 14 27 43 84 64 27 29 13 20 17 10 9 4 15 6 2 4 2 1 1 1 1 4 25 15 9 6 6 3 4 5 3 6 3 2 5 1 1 2 7 4 2 5 5 4 6 3 2 1 2 3 3 9 8 5 46 44 3 2 4 3 8 100 6 5 7 17 23 4 5 1 2 1 0 1 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 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 1 0 1 1 0 1 1 1 1 1 2 2 2 3 2 1 2 2 3 2 6 7 15 29 44 16 33 11 4 5 7 11 12 6 3 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 76 76 t 1H J 13 | 75 74 dd 1H J 22 121 | 74 73 dd 1H J 21 88 | 72 71 ddt 2H J 9 36 82 | 71 70 m 3H | 46 46 dd 2H J 13 64 | 39 39 t 2H J 68 | 39 39 s 3H | 39 38 t 1H J 63 | 28 27 tt 2H J 10 79 | 21 20 tt 2H J 67 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c2n(c3c(-c4ccc(F)cc4F)cc(Cl)cc13)CCNC2=O | ir: 0 1 1 1 0 1 2 1 1 1 1 1 0 1 2 1 1 1 1 1 1 2 8 6 2 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 3 1 1 1 1 1 1 1 1 1 9 1 2 3 0 1 2 1 0 1 2 6 25 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 0 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 6 2 1 1 1 1 1 1 1 3 1 1 1 1 1 2 10 1 1 2 1 1 1 1 2 1 1 10 2 1 1 5 2 1 1 0 2 100 1 2 2 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 18 8 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 2 2 1 5 20 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 77 76 m 2H | 74 73 t 1H J 21 | 72 70 m 2H | 57 56 t 1H J 28 | 43 42 m 2H | 37 36 m 2H | 27 27 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2 | ir: 2 2 1 13 4 2 6 4 6 3 1 1 1 1 1 1 7 2 3 0 0 1 1 1 0 1 1 2 1 1 1 4 4 7 5 1 5 5 2 3 4 6 2 1 2 2 2 1 1 2 4 0 1 2 4 9 4 33 14 3 7 4 6 4 0 1 5 14 2 1 5 3 1 3 4 5 1 3 9 23 2 4 2 1 4 6 6 7 13 16 2 2 3 5 5 5 4 15 7 6 6 3 2 2 3 7 5 9 10 10 3 3 4 4 6 1 1 1 6 6 5 3 2 1 3 3 0 1 2 1 0 1 1 1 1 1 1 0 0 1 1 1 2 1 1 0 0 1 2 1 0 1 1 0 2 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 3 2 3 5 13 5 1 1 0 0 0 1 0 0 1 0 0 0 1 1 21 3 1 1 1 4 25 100 5 2 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 dd 1H J 22 86 | 71 71 dt 1H J 9 20 | 70 69 dt 1H J 9 86 | 63 63 s 1H | 39 38 dd 2H J 56 129 | 39 37 dd 1H J 57 128 | 36 36 d 1H J 128 | 31 31 s 1H | 29 28 dddd 2H J 8 61 126 154 | 27 25 dddd 2H J 7 68 154 260 | 22 21 m 2H | 19 18 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. |
Cc1cc(CNc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4)c2)n(C)n1 | ir: 3 4 2 7 16 15 20 15 22 14 6 7 17 6 5 6 8 7 5 15 12 26 26 18 6 4 47 5 12 7 9 7 7 10 4 3 4 10 55 7 7 7 4 4 2 3 8 6 12 9 2 3 2 1 9 0 3 4 3 1 2 2 3 3 16 7 13 11 27 8 5 14 6 3 4 7 7 4 4 4 6 2 2 4 5 1 2 2 3 3 3 2 2 5 15 3 2 2 2 4 5 13 41 8 1 24 13 4 1 3 11 4 1 2 4 8 5 4 12 4 6 4 7 4 3 4 10 4 2 3 6 5 12 5 8 10 5 6 21 17 10 20 70 26 100 22 2 3 2 5 7 6 16 35 13 8 25 7 9 2 2 2 4 47 6 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 2 2 2 2 2 3 3 6 3 3 2 3 2 1 2 7 21 6 19 56 29 26 9 4 3 3 3 3 2 2 2 2 2 2 2 2 2 4 2 1 4 21 21 64 76 48 21 9 5 3 3 2 1 1 3 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 d 1H J 18 | 76 75 m 2H | 75 74 dq 1H J 7 86 | 74 73 t 1H J 78 | 70 70 t 1H J 22 | 69 68 t 1H J 51 | 68 67 ddd 1H J 12 22 81 | 60 59 m 1H | 46 45 dd 2H J 8 50 | 37 37 s 3H | 34 34 d 2H J 7 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CN(CC(=O)OCC)c1cc(-c2cc(Cl)ncn2)ccc1C | ir: 10 10 15 14 12 15 13 7 6 6 3 4 3 2 4 3 6 1 2 2 1 2 2 2 7 3 8 4 10 7 18 19 2 9 7 20 100 16 6 6 4 10 2 4 2 0 1 4 4 0 2 6 8 5 20 4 3 0 2 3 2 1 2 12 13 36 11 8 3 2 5 5 4 8 9 14 7 2 3 2 2 1 6 9 10 11 19 9 5 16 13 6 2 2 3 3 5 6 14 16 5 18 14 5 2 2 2 12 4 2 5 3 5 6 6 3 9 5 12 13 7 6 6 10 6 2 3 3 5 4 5 11 8 9 7 2 1 3 2 3 24 19 7 27 56 18 6 1 2 8 5 3 4 6 3 5 8 43 73 2 2 1 1 1 5 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 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 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 3 2 3 4 3 3 3 3 3 2 2 5 3 1 7 14 15 10 8 19 40 10 8 5 3 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 88 88 d 1H J 16 | 75 74 m 2H | 74 73 d 1H J 22 | 72 72 dq 1H J 10 90 | 42 41 q 4H J 66 | 41 41 s 3H | 23 23 d 3H J 11 | 13 12 t 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN[C@H](CN1CCCC1)c1ccccc1 | ir: 1 1 1 1 1 1 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 3 1 1 1 2 1 2 2 3 25 6 2 1 1 1 1 1 2 7 7 18 10 3 2 2 2 3 5 10 55 12 9 6 3 2 1 3 2 1 0 2 7 5 6 5 5 3 4 3 1 0 0 7 2 3 2 10 15 2 2 4 6 7 1 2 7 5 1 1 1 1 4 3 1 1 1 3 2 1 1 1 1 2 3 13 17 18 8 4 2 7 3 1 12 7 4 2 3 4 12 8 8 2 2 1 1 1 2 3 11 5 4 2 13 13 1 1 1 1 1 3 6 1 2 2 1 1 1 0 0 2 3 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3 8 5 10 24 9 4 2 2 1 0 1 1 1 0 1 1 0 0 1 2 1 2 12 100 26 3 1 0 1 1 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; 1HNMR: 73 72 m 2H | 73 73 s 3H | 38 37 m 1H | 33 32 dq 1H J 49 71 | 31 30 dd 1H J 47 122 | 29 28 m 4H | 28 28 dd 1H J 47 122 | 23 22 dd 3H J 15 48 | 19 18 p 4H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1=CO[C@@H](OC(=O)C(C)(C)C)[C@@H]2C(C)=CC[C@H]12 | ir: 10 10 6 27 14 19 23 12 3 7 15 33 16 5 2 29 10 3 2 29 29 6 6 4 2 3 6 4 6 12 4 7 19 7 3 2 2 3 2 5 2 2 2 0 4 9 21 23 4 24 9 6 2 2 4 4 8 7 5 4 6 12 6 10 5 7 4 3 12 19 9 15 10 25 15 7 7 6 2 2 2 3 1 0 11 8 4 100 31 13 5 8 4 49 12 5 1 2 4 3 3 5 7 5 2 7 16 17 8 10 12 17 2 19 54 13 19 7 9 9 25 7 15 43 40 27 7 7 25 8 22 9 2 4 4 0 1 2 3 0 1 4 4 0 7 79 3 9 67 9 2 3 3 2 14 7 2 1 1 2 1 0 0 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 1 0 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 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 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 2 3 2 2 3 7 4 6 13 10 18 41 56 30 14 26 7 6 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 74 dd 1H J 17 24 | 60 59 ddd 1H J 17 39 55 | 54 54 m 1H | 37 37 s 3H | 32 31 m 2H | 25 24 m 1H | 23 22 dtt 1H J 12 55 143 | 18 18 p 3H J 12 | 11 11 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C2CCCN(C(=O)c3ccnc(F)c3)C2)cc1 | ir: 5 4 7 7 12 9 10 11 3 4 7 7 4 25 38 12 8 7 6 27 20 24 8 6 4 5 16 11 28 14 8 16 68 27 20 11 25 78 9 10 14 5 7 10 4 6 8 10 8 7 12 16 42 31 18 7 4 2 4 4 3 7 8 10 21 33 56 51 47 36 19 6 9 15 23 13 7 8 2 3 7 4 4 5 4 9 21 6 7 6 4 3 7 8 8 20 37 7 15 8 6 6 4 10 4 6 5 8 18 6 11 23 14 4 14 9 11 8 16 31 13 16 21 23 41 33 25 16 11 6 7 7 14 17 11 72 94 51 19 10 4 8 13 27 100 32 47 27 51 53 24 18 14 19 6 7 4 0 3 8 8 83 9 6 4 1 2 5 2 0 2 5 3 1 2 4 2 1 3 4 2 0 2 4 2 1 2 3 1 2 3 3 2 1 3 4 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 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 2 2 3 3 1 2 3 3 3 2 4 3 5 5 4 7 8 10 12 11 6 26 23 47 67 88 36 13 10 6 6 3 2 5 5 2 2 3 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 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 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 86 86 dd 1H J 48 59 | 77 76 dd 1H J 21 59 | 75 75 dd 1H J 22 121 | 71 71 dd 2H J 7 83 | 71 70 m 2H | 41 40 dd 1H J 46 119 | 38 37 dd 1H J 46 119 | 35 34 m 2H | 31 30 ddt 1H J 46 52 61 | 24 23 d 3H J 10 | 20 19 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc2c(c1)C(C)(c1cc(CN3CCCC3)ccc1Cl)C(=O)N2 | ir: 4 3 4 12 13 5 7 8 9 14 32 19 11 6 8 4 4 1 2 3 4 2 7 9 7 7 7 11 7 10 19 3 8 13 6 7 5 8 9 4 4 4 2 3 2 1 1 6 5 2 3 6 6 16 27 19 5 1 2 3 2 0 6 10 11 7 12 28 11 5 4 4 7 4 7 4 7 3 3 5 15 21 22 8 2 4 4 5 1 2 2 2 3 1 4 3 8 12 9 3 2 7 10 7 15 6 7 8 1 2 3 2 4 5 4 6 22 3 6 6 8 8 9 5 3 9 10 3 7 3 4 13 10 2 2 1 1 2 2 0 4 11 9 6 1 2 3 2 2 9 2 2 2 16 8 19 100 12 3 2 2 3 9 3 2 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 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 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 3 2 1 3 3 1 4 6 22 9 16 28 23 15 9 4 2 1 2 2 1 1 1 2 2 1 2 2 2 1 3 6 7 8 9 43 36 6 5 6 6 3 3 2 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 95 95 s 1H | 73 73 d 1H J 80 | 73 73 d 1H J 75 | 73 72 ddt 1H J 9 19 75 | 72 72 dt 1H J 8 19 | 71 70 d 1H J 22 | 69 68 dd 1H J 22 81 | 41 41 q 2H J 66 | 37 36 m 2H | 28 28 dd 2H J 18 61 | 28 28 s 2H | 19 18 p 4H J 19 | 18 17 s 2H | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2cc(C(C)(C)C)c(=O)n(CCC(C)(C)C)c2c1 | ir: 2 3 4 3 3 5 4 4 6 7 3 3 6 7 4 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 8 4 2 5 2 3 3 3 3 2 5 6 4 6 8 25 19 9 13 25 9 4 5 7 24 9 10 6 6 8 8 9 12 10 11 11 15 14 36 6 2 6 6 3 5 3 3 2 3 3 4 2 2 2 2 2 2 2 2 3 2 2 2 3 3 4 2 3 3 2 3 3 3 5 7 21 10 25 7 3 4 5 4 3 4 6 5 24 7 9 7 4 6 4 4 7 5 4 3 10 6 12 8 8 33 7 3 4 3 4 3 2 3 3 3 3 4 6 6 56 33 10 9 6 100 48 0 5 7 12 9 5 5 3 6 20 8 3 4 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 2 4 2 4 3 3 4 5 6 13 16 31 16 8 28 25 32 15 5 4 6 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 75 74 m 2H | 70 69 s 1H | 69 68 dd 1H J 24 90 | 41 40 t 2H J 72 | 38 38 s 3H | 17 16 t 2H J 72 | 13 12 s 8H | 8 8 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(C(=O)NCc1ccc(C#N)cc1)c1ccc(OCc2ccccc2)cc1 | ir: 1 4 6 3 9 2 3 4 3 2 2 5 3 3 1 2 3 1 1 1 2 3 2 6 17 12 6 4 14 30 21 14 9 10 22 19 15 18 15 50 28 26 23 6 4 9 3 3 10 8 4 3 6 16 37 35 32 12 5 3 2 8 13 3 3 7 4 2 4 19 7 6 1 2 1 1 1 4 3 2 2 2 1 2 1 2 6 10 6 6 2 1 1 1 5 8 10 4 6 6 7 3 1 1 1 1 1 1 1 1 1 2 3 4 2 2 2 6 8 4 7 15 11 6 6 9 8 3 3 2 1 1 1 2 7 9 4 4 4 7 13 26 23 44 34 8 100 28 17 14 12 8 24 10 3 3 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 3 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 2 1 1 2 1 2 2 4 4 2 8 22 37 33 29 18 9 6 3 2 2 2 2 1 2 2 1 0 2 3 1 2 2 3 3 6 7 51 61 17 7 3 2 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 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 77 76 m 2H | 74 73 m 6H | 73 73 m 1H | 73 72 m 2H | 71 71 t 1H J 55 | 69 69 m 2H | 55 54 tp 1H J 9 15 | 51 50 d 2H J 10 | 46 45 m 2H | 33 33 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1 | ir: 2 2 1 4 3 6 21 4 3 1 2 3 2 3 4 11 15 8 4 5 4 5 2 1 1 3 3 2 2 2 2 1 1 1 2 7 2 8 10 4 16 10 13 54 10 4 2 1 2 2 3 0 7 1 8 1 2 1 2 2 2 3 1 2 8 24 13 12 5 10 2 1 1 3 5 1 2 8 7 1 1 1 9 1 15 11 13 1 2 3 2 1 1 1 1 1 2 3 4 3 1 1 0 1 5 12 2 2 3 8 5 3 1 1 1 5 1 3 4 3 3 9 2 5 1 3 2 7 5 10 8 5 2 1 1 1 1 1 2 1 10 14 23 2 1 2 2 2 16 18 23 8 6 4 4 36 2 2 5 10 100 16 6 7 2 1 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 4 8 9 6 14 14 15 12 10 5 4 2 2 1 1 1 1 1 1 1 1 2 2 1 6 9 5 11 8 16 60 54 10 3 2 1 1 1 2 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 86 85 s 1H | 74 74 t 1H J 16 | 69 69 ddt 1H J 9 18 88 | 68 68 dt 1H J 8 17 | 68 67 m 2H | 65 65 m 1H | 64 64 dd 1H J 15 52 | 59 59 s 2H | 56 56 dq 1H J 10 78 | 53 52 t 2H J 9 | 23 23 d 3H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(NC(=S)NCC(=O)C(C)(C)c2ccc(S(N)(=O)=O)c(Cl)c2)ccc1F | ir: 6 11 10 4 1 5 4 2 3 3 1 3 5 5 5 1 4 4 5 5 4 4 5 4 2 1 2 2 3 5 6 26 66 39 20 5 5 7 3 0 1 2 1 1 4 1 2 1 2 1 1 1 2 7 15 8 4 5 1 0 1 2 2 33 3 3 4 6 9 2 5 3 1 2 3 9 3 2 4 1 3 6 9 15 12 20 23 20 18 9 19 11 6 5 3 3 4 3 5 5 3 7 2 1 2 4 13 3 3 1 2 3 2 7 6 5 10 33 13 28 15 6 8 6 7 3 4 2 3 2 5 8 5 5 2 1 1 2 4 1 14 12 4 6 13 4 5 7 5 2 14 7 5 6 4 5 1 1 0 1 1 2 12 3 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 1 1 1 1 1 1 3 4 5 2 13 27 19 4 4 3 1 0 2 1 1 0 1 2 0 0 1 3 3 18 100 11 3 3 11 73 75 19 5 2 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 87 t 1H J 50 | 79 78 d 1H J 97 | 75 75 d 1H J 23 | 74 74 dd 1H J 22 97 | 71 70 m 4H | 52 52 s 2H | 45 44 d 2H J 49 | 39 39 s 3H | 15 15 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCSC(=S)SCCc1ccccc1 | ir: 1 3 5 2 1 3 4 2 4 7 2 2 2 3 6 5 8 2 3 9 2 3 3 2 1 2 2 2 2 4 23 18 18 4 2 3 3 5 8 4 98 57 14 10 5 2 2 2 3 3 5 9 6 7 10 62 5 4 2 0 2 3 2 1 2 3 2 2 5 21 2 1 2 3 2 5 6 6 5 1 2 2 2 2 13 2 10 3 8 6 6 4 6 2 2 2 3 17 36 2 5 2 1 2 4 3 1 6 28 33 15 16 13 6 1 7 4 8 10 22 40 18 6 5 2 3 2 3 3 2 2 3 4 2 4 55 2 3 2 4 4 0 21 18 8 15 18 4 4 1 2 32 24 7 4 3 2 2 2 4 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 6 20 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 3 2 2 2 3 2 2 2 3 2 2 4 4 10 52 21 8 3 2 4 5 7 61 54 18 59 100 27 18 7 3 3 6 19 6 4 7 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 73 72 m 3H | 72 71 m 2H | 42 41 s 2H | 34 34 t 2H J 59 | 30 30 tt 2H J 8 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(COc2ccc(C=O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1 | ir: 4 1 13 2 2 1 3 4 2 3 2 2 5 4 0 2 3 2 3 3 4 4 1 2 2 2 2 2 4 8 6 5 5 2 4 18 27 10 3 6 7 18 11 4 3 13 15 26 8 3 2 6 6 34 15 8 3 2 3 2 1 2 2 2 6 10 10 20 28 31 14 15 5 3 2 4 1 2 13 6 2 1 4 2 0 2 4 2 1 1 3 3 6 3 2 1 0 1 2 2 6 7 3 1 1 1 2 19 9 3 1 5 64 5 5 2 0 3 6 16 6 15 4 3 6 4 6 7 2 2 3 1 1 2 8 7 2 15 29 15 9 4 2 29 1 2 2 2 1 4 12 32 5 12 7 10 35 2 8 1 1 3 34 6 1 0 1 1 0 1 0 0 0 1 1 0 0 1 0 0 1 1 9 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 6 9 6 17 100 34 13 5 3 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 89 89 t 1H J 16 | 87 86 tt 1H J 9 18 | 80 80 tt 1H J 9 18 | 78 78 d 1H J 87 | 77 76 dd 1H J 12 80 | 74 73 m 7H | 73 72 dq 1H J 10 79 | 68 68 dd 1H J 23 87 | 66 65 d 1H J 23 | 52 52 t 2H J 9 | 52 51 d 2H J 10 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc2cnc3cc(OCC(=O)N4CCOCC4)ccc3c2n1CC(C)C | ir: 7 7 5 6 7 10 20 18 8 6 10 5 8 6 8 19 19 14 7 7 13 23 5 10 7 12 21 8 7 8 9 25 11 7 3 6 6 4 4 6 6 8 8 11 7 6 10 21 23 22 16 8 7 4 10 9 9 8 9 7 9 5 8 6 5 6 7 9 13 41 44 9 7 43 13 9 5 4 7 4 4 3 4 4 3 4 4 4 4 24 8 10 23 9 12 12 8 7 5 5 5 6 6 5 4 10 10 10 14 20 16 16 15 7 13 7 4 11 16 7 11 9 22 8 17 13 13 13 33 8 9 5 5 4 8 16 17 13 26 23 7 8 6 4 6 6 31 100 10 7 5 3 3 6 15 18 39 23 5 0 23 2 4 4 3 4 4 15 4 3 3 3 3 4 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 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 4 3 6 6 5 5 5 10 8 6 4 8 8 7 8 24 30 18 22 12 21 5 8 10 8 6 7 6 5 5 4 4 3 3 3 4 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; 1HNMR: 89 89 s 1H | 79 78 d 1H J 85 | 75 74 d 1H J 22 | 70 70 dd 1H J 22 84 | 47 47 s 2H | 41 41 d 2H J 59 | 37 37 dd 4H J 45 56 | 36 35 dd 4H J 45 56 | 28 27 q 2H J 71 | 21 20 dddd 1H J 57 66 123 132 | 13 13 t 3H J 71 | 8 8 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1C1CC1 | ir: 1 2 3 1 1 3 2 2 2 2 4 2 1 5 6 14 4 3 3 6 2 3 4 3 2 3 10 10 4 6 7 14 1 7 10 22 5 16 26 29 20 22 13 34 8 9 10 4 14 2 18 4 5 11 34 12 6 3 3 3 3 2 1 1 2 2 6 27 15 2 4 4 5 5 2 5 3 2 2 1 2 2 2 3 4 5 3 2 21 6 3 7 9 7 1 2 1 2 1 11 3 3 6 10 3 2 1 2 3 5 1 3 3 2 4 6 11 6 5 5 3 2 4 9 6 8 3 4 3 5 7 26 29 18 7 9 91 22 2 6 20 4 10 14 15 11 28 4 28 7 14 12 63 31 56 6 2 1 1 6 9 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 2 1 0 1 1 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 0 1 1 0 0 1 1 0 1 1 1 0 1 3 5 0 1 3 3 1 1 2 2 3 3 11 6 7 9 19 47 100 47 7 9 18 4 1 2 2 2 1 2 1 2 1 2 2 2 2 3 8 8 8 39 22 33 21 3 2 4 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 98 97 s 1H | 77 77 m 1H | 76 75 d 1H J 84 | 74 74 dd 1H J 22 84 | 73 72 m 2H | 71 70 m 2H | 33 33 s 3H | 32 31 p 1H J 53 | 30 29 s 3H | 22 22 s 3H | 12 11 m 2H | 9 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2(C)CCc3cc(OC)ccc3C2=O)cc1 | ir: 2 3 4 2 2 4 10 2 3 3 5 2 2 8 7 4 3 4 5 4 2 5 8 5 4 3 6 3 7 5 6 4 4 4 5 5 1 3 3 3 23 56 14 4 4 7 7 1 1 5 14 5 9 8 19 30 12 17 11 10 9 11 8 8 12 17 16 11 21 23 13 3 5 9 5 4 4 5 2 1 3 4 2 1 3 3 3 2 4 5 11 5 7 7 3 12 6 4 4 5 4 3 0 2 8 6 5 6 8 3 1 4 4 3 0 6 7 6 4 13 10 17 38 13 9 8 4 15 12 4 7 6 6 6 2 8 5 3 2 2 2 1 2 3 3 1 2 10 46 31 28 17 25 88 22 9 5 3 3 3 4 3 24 9 3 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 2 2 4 3 2 3 3 4 2 3 4 5 6 12 33 86 100 36 39 8 8 3 3 3 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 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 78 d 1H J 83 | 72 72 m 2H | 69 69 dd 1H J 21 83 | 69 68 m 3H | 38 38 d 5H J 121 | 31 30 dddd 1H J 7 50 75 147 | 30 29 dddd 1H J 8 50 77 148 | 25 24 ddd 1H J 50 78 139 | 23 22 ddd 1H J 51 77 139 | 16 15 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(N)c(Cl)cc1Oc1nc(CCc2ccc(Cl)cc2)ns1 | ir: 11 16 7 11 10 6 5 3 2 3 5 3 4 6 7 4 3 3 3 4 3 4 5 3 3 3 4 3 2 3 3 2 4 2 4 2 6 3 5 4 3 4 4 3 3 3 3 3 3 7 6 3 3 3 3 2 25 10 6 4 3 2 3 3 5 3 7 6 13 18 4 6 3 5 4 3 3 3 4 5 3 3 22 7 3 3 4 9 3 2 3 3 3 18 15 5 2 3 4 13 3 9 2 2 3 2 2 2 3 2 3 3 10 3 4 3 4 4 3 3 4 6 4 8 3 3 6 4 3 3 3 2 3 2 2 3 4 4 3 3 3 3 3 4 3 3 7 7 3 3 3 3 13 7 5 40 83 29 3 5 3 2 8 5 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 3 4 3 4 4 4 4 6 11 9 11 30 100 7 4 4 5 2 2 3 5 2 2 3 4 2 2 3 4 0 7 25 1 3 3 2 2 2 2 4 4 3 38 87 9 6 5 3 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 2 2 2 2 3 3 2 3 3 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 73 72 m 2H | 71 71 m 3H | 67 67 s 1H | 44 43 s 2H | 30 29 s 4H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)C1CCC(=O)N1C(=O)C(=O)c1ccccc1 | ir: 17 13 4 8 18 10 0 12 21 15 5 13 23 10 1 10 13 8 7 12 17 8 9 16 21 14 10 18 15 12 12 19 33 21 37 60 63 57 41 32 33 21 26 25 17 9 27 28 14 10 14 16 11 14 46 47 10 4 10 21 18 11 19 19 8 9 14 17 9 5 12 16 14 13 11 13 5 5 14 16 6 7 11 12 4 4 13 12 9 7 13 13 6 22 100 15 6 13 17 15 12 39 31 13 11 8 16 13 10 15 38 24 1 22 29 22 32 10 24 16 13 15 31 39 10 19 26 18 17 27 17 21 10 20 25 9 4 11 12 50 29 57 20 54 33 53 32 18 8 21 27 82 75 22 42 6 7 13 9 1 7 14 9 1 6 14 8 0 6 14 7 0 7 14 6 0 8 13 6 1 8 13 5 2 9 12 5 2 9 11 5 2 9 11 4 3 10 11 4 4 10 10 3 4 11 10 3 5 11 9 3 5 12 9 2 5 12 8 1 6 13 8 1 6 13 7 1 7 13 7 1 7 13 6 1 8 12 6 2 8 12 5 2 8 12 5 2 9 11 5 3 9 10 4 4 10 10 4 4 10 10 3 4 11 10 3 6 12 11 6 8 14 11 5 8 21 17 12 9 19 12 19 40 41 64 45 46 31 59 6 11 26 11 6 9 12 7 4 11 12 6 3 9 11 5 3 9 10 5 4 9 10 5 4 10 9 4 4 10 9 3 5 10 9 3 5 11 8 3 6 11 8 2 6 11 7 2 6 12 7 2 7 12 7 2 7 12 6 2 7 11 6 3 8 11 6 3 8 10 5 3 8 10 5 4 9 10 5 4 9 9 4 4 9 9 4 5 10 9 4 5 10 8 3 5 10 8 3 6 11 7 3 6 11 7 2 7 11 7 2; 1HNMR: 80 79 m 2H | 76 75 m 3H | 49 48 t 1H J 57 | 27 26 ddd 1H J 50 69 143 | 26 25 ddd 1H J 51 70 145 | 23 22 ddt 1H J 54 70 119 | 20 19 m 1H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-n2ccc(C)n2)ccc1C(=O)O | ir: 2 2 7 5 3 2 7 6 3 13 5 2 3 2 4 4 5 7 6 5 5 4 87 100 36 6 3 5 8 2 2 1 1 0 1 2 2 2 2 3 1 0 1 1 1 0 1 4 12 26 9 3 2 2 24 8 3 1 1 2 1 1 1 2 5 5 4 46 28 5 2 4 12 8 4 4 17 25 25 3 4 10 4 1 1 1 1 1 3 8 11 4 2 2 1 1 1 1 1 2 2 3 1 1 0 1 1 1 0 1 2 12 6 4 18 3 0 2 12 2 1 1 1 1 1 1 3 1 2 1 2 3 1 2 2 0 0 2 6 73 5 4 22 19 13 22 21 7 2 1 2 4 18 11 10 6 3 1 1 1 1 1 1 3 9 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 3 6 7 3 8 28 25 32 8 12 10 5 1 1 6 32 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 80 d 1H J 86 | 78 78 d 1H J 37 | 76 75 dd 1H J 22 86 | 75 75 d 1H J 21 | 63 62 dt 1H J 8 37 | 39 38 s 3H | 23 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CC1Cc1ccc2c(N)ncnn12 | ir: 1 2 2 4 3 3 2 3 9 7 5 7 3 7 6 5 3 3 2 1 4 6 5 3 12 18 16 12 15 14 13 8 8 4 6 7 5 4 3 6 6 3 16 1 4 4 4 3 3 3 4 18 2 3 2 4 2 2 6 11 6 3 3 5 3 2 3 2 2 3 3 2 1 3 4 4 1 1 1 2 1 2 2 2 3 5 2 2 2 1 4 20 5 2 2 2 3 1 5 2 1 2 1 2 2 2 3 10 5 4 3 2 0 3 6 3 3 2 2 4 4 3 2 2 1 2 2 1 1 2 2 2 1 2 4 7 30 4 4 17 7 17 9 22 7 3 3 3 24 5 22 5 21 40 3 7 3 2 1 4 8 12 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 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 5 3 11 3 6 9 10 5 7 3 2 3 2 2 2 2 2 1 3 1 1 1 3 22 20 5 1 0 2 3 2 1 3 4 0 56 100 4 3 2 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 84 s 1H | 75 75 s 2H | 62 62 d 1H J 62 | 58 58 dt 1H J 8 62 | 42 41 m 2H | 31 30 ddd 1H J 8 48 134 | 28 28 ddd 1H J 8 48 136 | 21 20 dt 1H J 66 88 | 19 18 m 1H | 17 16 dt 1H J 65 77 | 15 14 dt 1H J 65 77 | 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. |
CCCN1CCC(c2cccc(C(C)=O)c2F)CC1 | ir: 8 6 9 6 3 4 3 4 4 4 6 3 2 6 7 6 3 3 5 3 4 4 7 3 3 5 5 9 3 6 3 2 2 5 5 0 10 24 73 82 17 3 3 6 5 6 4 8 17 12 4 3 2 3 5 4 4 6 3 4 7 9 6 4 5 10 7 13 6 13 23 16 7 10 8 4 9 6 5 13 60 4 9 5 4 7 25 14 8 6 2 6 7 7 4 7 7 5 4 6 8 9 20 13 13 11 12 7 7 4 4 11 6 16 12 12 8 7 8 8 6 8 7 14 18 43 20 8 8 13 4 17 19 19 18 18 11 14 8 11 7 30 18 30 24 11 3 3 6 3 20 4 2 2 2 2 2 3 13 4 3 2 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 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 3 2 3 5 3 4 6 3 5 6 6 6 6 4 6 8 8 10 13 19 13 25 63 100 26 8 4 3 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 78 77 ddd 1H J 13 40 88 | 74 73 m 1H | 73 72 t 1H J 90 | 30 29 m 3H | 26 26 s 2H | 25 23 m 4H | 21 20 ddt 2H J 53 82 125 | 19 18 ddt 2H J 53 82 124 | 16 15 qt 2H J 64 79 | 9 9 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CCCF)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21 | ir: 2 2 12 10 31 4 2 1 3 1 0 2 1 5 3 3 2 6 7 5 3 2 4 2 1 1 2 2 3 3 3 9 14 11 4 7 4 4 8 6 10 6 19 4 4 2 2 1 4 2 4 17 11 2 9 23 20 5 40 19 3 5 4 1 2 2 5 7 23 13 2 0 1 2 3 0 2 5 1 0 1 2 2 1 3 2 3 41 13 1 1 3 3 2 1 3 9 3 8 2 8 4 8 14 15 13 31 7 4 4 5 8 16 3 5 3 6 14 19 13 7 7 6 6 7 14 13 9 5 5 3 1 2 3 13 13 3 2 1 1 4 8 11 12 3 1 3 6 7 3 2 2 1 11 1 8 2 1 8 2 2 3 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 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 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 1 1 1 1 0 1 1 1 1 1 3 1 1 1 1 2 2 1 1 1 1 2 10 20 7 10 35 45 40 25 23 5 4 2 3 1 1 2 1 1 1 1 1 0 1 1 0 1 1 1 1 3 3 11 100 41 2 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0; 1HNMR: 74 74 m 3H | 73 72 m 3H | 71 71 m 3H | 69 68 d 1H J 48 | 45 44 m 1H | 44 43 m 1H | 30 30 s 2H | 23 22 m 2H | 21 19 m 2H | 19 16 m 2H | 9 9 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc(CBr)cc1 | ir: 2 2 1 2 1 1 1 3 6 7 10 3 4 8 2 3 1 1 1 0 1 1 3 6 6 5 3 3 2 2 10 8 8 20 3 8 7 10 9 13 23 33 11 9 1 2 2 4 4 4 1 1 1 1 4 17 12 18 18 2 2 2 1 3 16 19 2 2 5 3 2 2 1 3 2 2 1 2 2 3 6 7 2 31 11 25 21 4 4 13 10 17 28 4 1 2 4 5 3 21 6 3 22 37 60 28 9 6 2 6 3 4 2 2 2 2 5 10 14 8 6 9 5 12 8 10 5 4 7 12 4 2 1 2 12 37 13 2 0 1 1 3 6 17 15 4 2 12 3 1 1 2 7 3 1 1 1 0 0 1 2 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 2 1 2 1 0 2 3 2 3 8 24 24 100 35 15 3 5 2 1 1 1 2 2 1 1 0 1 1 0 1 1 2 3 91 66 22 9 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 75 74 dq 2H J 9 84 | 74 73 m 8H | 73 72 m 2H | 62 61 d 1H J 101 | 55 54 dt 1H J 11 102 | 45 45 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1 | ir: 3 2 17 3 3 2 1 2 3 2 3 11 10 28 11 6 5 3 1 3 9 21 3 3 2 2 2 2 2 2 5 16 9 3 3 2 4 3 2 2 4 35 100 65 5 0 2 4 3 1 44 7 6 1 2 3 2 1 2 4 9 22 5 3 2 1 2 3 5 1 3 3 3 6 4 4 13 12 4 4 2 2 2 4 1 2 4 19 2 3 2 2 1 1 2 2 1 2 3 2 2 2 6 2 1 2 6 3 1 2 3 2 2 17 18 3 4 3 8 3 1 3 3 2 1 3 4 7 37 16 11 5 2 3 3 5 2 2 4 2 2 4 32 26 9 5 5 3 2 3 3 1 4 4 11 60 6 6 66 70 2 4 3 2 3 14 5 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 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 2 2 2 1 2 2 2 1 2 2 2 2 2 3 2 1 2 3 2 1 2 3 2 2 3 3 9 4 8 10 21 58 20 6 2 7 4 2 2 2 2 2 2 2 2 2 2 10 1 2 2 2 2 2 2 2 2 1 4 72 36 3 1 1 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 86 86 d 1H J 14 | 77 76 dd 1H J 15 92 | 76 75 d 1H J 92 | 74 73 d 1H J 9 | 70 70 s 2H | 31 30 pd 1H J 10 62 | 13 13 d 6H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(C(O)C#CC(=O)O)c1OC | ir: 1 1 1 2 3 2 1 1 1 3 2 7 3 2 1 1 0 1 2 3 7 21 22 6 1 1 1 2 2 1 1 1 1 1 0 1 0 1 4 14 1 1 1 2 1 5 5 7 7 1 1 1 0 0 1 1 3 1 1 1 0 1 2 6 5 3 1 1 1 1 2 2 1 2 2 3 10 10 30 12 2 2 2 1 1 5 11 12 11 17 7 2 2 3 3 1 0 0 1 0 1 1 3 1 2 1 1 3 3 1 1 1 1 0 1 1 1 4 2 3 2 1 3 2 0 0 1 1 0 0 0 0 0 0 0 0 1 5 8 3 10 5 12 4 1 0 0 1 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 4 4 3 11 11 5 1 1 2 6 9 100 43 18 3 0 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 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; 1HNMR: 88 88 s 1H | 72 72 dt 1H J 9 83 | 70 70 t 1H J 81 | 69 68 dd 1H J 12 80 | 57 56 m 1H | 43 42 d 1H J 60 | 39 38 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1ccc(N)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1 | ir: 28 19 30 35 27 19 7 7 8 11 5 23 38 26 36 8 9 3 4 3 2 2 2 2 1 2 2 2 2 2 1 3 6 3 4 3 1 2 3 3 6 7 10 3 3 4 2 1 1 1 1 2 5 12 37 8 3 6 3 1 2 2 3 2 1 0 2 3 3 2 2 9 4 1 1 2 1 2 7 9 2 0 1 2 2 1 3 3 1 4 20 10 18 6 2 1 1 2 1 1 3 2 3 1 2 6 2 3 1 2 7 9 3 4 4 3 2 9 8 16 6 6 9 17 7 3 5 4 2 2 9 10 3 3 3 10 3 11 4 7 11 4 2 1 1 1 20 13 3 7 10 61 8 9 11 16 6 16 14 24 15 1 6 2 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 1 1 0 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 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 3 1 2 2 2 2 3 1 3 2 5 6 12 21 7 12 8 5 5 4 9 7 2 1 2 1 1 1 1 0 0 1 1 2 6 67 6 2 0 1 1 1 1 1 2 3 100 83 10 3 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 d 1H J 93 | 71 71 d 1H J 92 | 70 69 dd 1H J 108 163 | 58 57 dd 1H J 40 163 | 56 56 dd 1H J 40 108 | 50 49 s 2H | 40 39 ddd 2H J 67 94 123 | 37 36 ddd 2H J 67 94 123 | 31 31 p 1H J 58 | 22 21 dddd 2H J 58 66 93 141 | 20 19 dddd 2H J 59 66 93 141 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21 | ir: 1 1 2 2 1 1 3 5 15 7 9 2 2 1 2 1 15 9 6 2 6 22 7 3 1 5 4 7 12 2 2 1 1 2 7 4 4 13 100 27 7 1 1 2 5 4 4 2 1 2 5 6 3 24 21 24 9 8 8 3 2 0 11 12 1 2 1 1 2 4 1 1 5 5 7 2 1 1 1 1 1 2 4 1 0 4 11 2 1 3 12 8 2 2 1 2 4 9 13 8 4 2 3 7 37 1 1 1 1 1 1 2 4 4 5 4 1 4 9 5 4 13 12 9 7 26 41 13 1 9 8 32 41 10 3 3 4 39 11 38 30 19 6 18 27 5 4 2 10 24 7 4 14 2 14 25 2 1 3 7 1 1 3 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 1 2 2 1 1 2 3 4 1 1 2 4 12 12 24 40 77 41 16 12 4 3 0 3 3 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 22 38 | 80 80 dd 1H J 21 67 | 79 78 m 2H | 75 74 m 3H | 50 50 s 2H | 43 42 q 2H J 66 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOCCc1ccc(C(O)c2cc(Br)c(OCc3ccccc3)cc2Cl)cc1 | ir: 1 1 1 1 1 1 0 1 3 2 3 1 2 1 1 1 1 2 2 1 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 0 1 2 3 8 4 3 2 2 1 0 1 1 1 1 1 2 1 0 2 12 2 1 1 0 1 1 1 1 1 3 1 17 4 4 5 4 2 2 2 3 3 2 2 1 1 1 1 3 2 4 10 5 0 3 3 2 2 2 3 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 2 1 1 1 1 1 0 1 1 1 1 0 1 1 1 0 1 4 1 3 1 2 0 0 1 2 2 3 1 1 1 5 3 1 1 4 2 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 2 4 10 20 7 3 2 1 0 1 2 100 5 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 d 1H J 6 | 74 74 dq 2H J 12 66 | 74 73 m 2H | 73 72 m 3H | 71 70 m 3H | 61 61 m 1H | 51 51 d 2H J 9 | 44 44 s 2H | 37 37 m 2H | 33 33 s 2H | 29 29 tt 2H J 8 59 | 28 28 d 1H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1 | ir: 1 2 0 1 2 5 2 1 1 2 1 4 1 2 2 2 3 10 1 8 49 12 2 1 3 2 2 1 3 3 4 3 3 3 4 5 13 15 4 4 2 28 13 3 4 2 6 3 1 1 1 1 1 0 1 1 1 1 2 4 1 1 3 1 1 1 2 5 2 14 1 1 1 1 0 2 4 7 30 4 3 1 2 2 4 7 3 1 2 4 1 1 1 1 7 1 0 0 1 1 1 1 1 4 2 1 1 1 1 11 4 2 1 1 1 1 0 1 2 0 0 1 1 3 1 1 1 14 4 3 10 19 3 1 1 3 2 1 1 0 1 2 2 9 7 8 9 8 5 18 3 3 12 2 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 1 1 7 3 3 2 6 7 15 12 10 1 2 1 1 1 1 0 100 25 12 1 1 0 0 1 1 0 2 1 4 1 5 18 18 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 72 71 dt 1H J 9 146 | 71 69 m 4H | 63 62 d 1H J 146 | 54 54 dd 1H J 51 73 | 52 51 d 1H J 53 | 46 45 d 2H J 38 | 37 36 dd 1H J 9 143 | 36 35 dd 1H J 9 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)C1CC1 | ir: 16 11 8 9 3 3 1 7 10 19 5 7 5 11 1 12 16 13 8 6 9 6 10 4 17 6 6 20 7 3 32 11 11 9 9 7 5 17 2 4 14 6 5 5 3 3 3 1 1 2 2 3 2 3 4 3 2 3 2 2 1 4 3 1 2 2 2 5 4 4 2 2 2 2 4 2 2 4 2 3 2 2 3 4 10 6 29 23 14 5 11 17 23 15 5 15 20 3 9 6 3 2 4 2 3 3 1 1 2 2 4 2 7 1 2 9 0 5 8 6 4 7 5 3 4 2 2 2 3 6 3 7 2 2 2 13 1 1 2 1 1 2 3 27 30 14 7 4 3 3 12 6 5 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 2 1 1 1 1 2 1 2 2 2 3 4 6 4 2 11 11 8 38 18 11 12 0 58 100 23 75 13 2 3 3 1 1 1 2 1 1 1 1 2 3 3 12 51 2 3 2 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 ddt 2H J 9 15 66 | 73 73 m 2H | 73 72 m 1H | 57 56 d 1H J 76 | 41 39 m 4H | 37 36 ddd 1H J 39 67 84 | 30 30 ddt 1H J 9 64 139 | 28 27 ddt 1H J 9 64 139 | 15 14 dp 1H J 56 84 | 14 14 s 7H | 6 6 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. |
C[C@@H]1CCCN1CC[C@@H]1C[C@H]1c1ccc(Br)cc1 | ir: 5 2 5 6 5 3 8 3 4 2 2 4 14 10 3 3 5 2 2 4 2 1 1 1 1 1 3 4 1 1 1 1 1 3 11 3 3 6 4 4 4 4 11 6 5 7 7 10 6 19 6 4 18 48 39 62 20 8 13 13 3 1 3 2 4 6 5 9 27 17 8 2 9 1 4 4 3 6 7 13 23 14 10 4 14 14 23 23 10 14 7 10 9 19 8 9 8 3 8 7 8 9 17 4 5 9 10 3 4 9 9 5 1 5 8 9 6 8 7 3 13 13 11 13 7 3 3 2 1 4 10 19 24 6 6 3 2 3 1 6 4 6 4 6 10 23 69 14 16 5 16 10 8 5 2 0 0 2 2 1 1 2 1 1 2 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 3 3 1 2 4 4 7 3 4 3 3 6 7 18 27 39 67 100 55 30 13 26 5 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 2H | 72 72 m 2H | 29 27 m 2H | 27 26 m 2H | 25 24 dt 1H J 74 121 | 19 19 dtd 1H J 9 61 78 | 18 15 m 6H | 14 13 dtd 1H J 64 74 121 | 13 12 dt 1H J 62 79 | 11 11 d 3H J 64 | 11 10 dt 1H J 71 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1ccc(-c2c[nH]c3cc(F)ccc23)cn1 | ir: 1 1 3 4 7 4 1 1 1 0 0 2 0 1 1 0 0 2 1 0 0 0 2 0 0 1 3 29 4 0 1 1 2 1 2 2 1 1 0 1 1 0 1 2 1 1 1 1 1 2 1 2 1 5 5 4 3 6 5 5 3 2 2 1 1 4 3 4 1 7 15 2 1 1 1 1 1 1 1 1 1 1 1 2 1 4 2 3 4 14 3 7 1 1 0 3 1 1 1 1 0 1 1 10 2 4 2 1 0 6 0 0 1 0 0 1 10 8 2 1 2 3 6 1 1 1 0 0 0 1 1 1 1 1 1 0 0 1 29 7 1 4 1 0 0 1 0 1 2 1 1 6 1 2 3 1 0 0 0 0 0 1 5 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 0 0 0 0 0 0 1 1 1 1 1 1 3 7 2 2 4 6 5 4 4 2 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 1 3 3 52 100 6 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 95 d 1H J 70 | 95 95 s 1H | 83 82 d 1H J 19 | 81 80 m 2H | 78 77 d 1H J 71 | 72 72 m 2H | 71 70 ddd 1H J 21 82 102 | 30 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(-c2ccc(Cl)nc2)nn(C2CCCN(C(=O)OCc3ccccc3)C2)c1N | ir: 22 10 5 11 3 10 11 11 19 14 11 15 6 5 2 4 5 3 4 3 4 2 3 1 2 2 3 3 4 5 6 3 2 3 5 5 3 3 11 34 16 8 5 3 4 3 2 2 3 3 4 1 3 12 17 2 3 4 2 0 2 3 3 0 2 6 1 1 4 7 3 2 2 2 1 1 2 3 2 1 2 2 1 1 2 2 2 2 3 11 4 3 2 2 1 2 3 5 3 2 3 2 1 2 3 6 1 2 3 4 6 4 5 2 2 2 3 2 3 4 4 6 6 5 5 3 4 2 3 3 18 14 8 10 7 12 5 2 3 3 4 3 5 22 5 1 2 4 4 27 21 10 5 2 1 2 3 3 4 17 26 19 18 4 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 5 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 3 1 2 3 2 2 2 3 3 5 7 13 13 32 17 9 5 2 1 2 2 1 2 2 1 1 2 2 1 1 2 31 10 0 2 2 0 0 2 3 0 1 7 93 100 6 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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; 1HNMR: 89 89 d 1H J 19 | 81 81 dd 1H J 19 85 | 74 73 m 5H | 73 73 m 1H | 52 51 s 2H | 47 46 tt 1H J 28 43 | 41 40 dd 1H J 27 125 | 39 38 dd 1H J 27 124 | 38 38 s 2H | 36 36 ddd 1H J 32 58 122 | 34 34 ddd 1H J 31 58 122 | 21 19 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. |
C=CCOCC(F)(F)c1ccccc1 | ir: 3 4 5 4 4 5 5 4 3 3 4 5 6 6 5 3 3 3 3 3 3 3 5 4 4 4 6 9 4 5 19 32 11 5 5 3 4 5 4 3 36 27 10 2 4 4 3 2 3 4 3 3 4 4 3 3 5 5 5 6 5 6 6 7 8 13 10 6 9 8 11 17 13 7 11 5 11 9 9 4 4 4 3 4 4 4 4 3 5 5 9 8 7 4 3 4 5 6 3 3 3 4 3 4 6 6 4 4 5 4 0 27 43 4 4 3 4 4 4 5 5 5 5 8 5 4 4 4 6 6 5 5 4 5 17 42 24 18 13 8 8 10 22 23 13 8 7 7 5 3 4 8 10 5 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 5 6 5 6 7 9 11 21 22 100 41 38 18 18 7 9 7 10 5 4 5 4 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 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3; 1HNMR: 75 75 ddd 2H J 8 15 90 | 75 74 m 2H | 74 73 m 1H | 58 57 ddt 1H J 48 115 165 | 53 52 m 1H | 52 51 ddt 1H J 13 24 168 | 42 41 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(OCOC)c1c(O)ccc2ccccc12 | ir: 3 2 3 3 3 1 1 1 1 1 1 2 1 1 1 1 1 2 4 10 1 1 1 0 0 1 0 2 1 1 2 0 0 1 1 1 0 0 1 1 1 2 7 11 1 0 1 1 2 2 2 3 4 8 11 2 1 1 1 3 1 1 1 1 1 1 1 2 3 1 3 5 3 18 7 6 8 4 13 7 16 3 3 3 2 1 1 3 9 2 1 1 7 4 1 1 2 3 2 1 1 1 0 0 1 3 0 2 4 2 1 0 1 1 1 1 1 1 0 1 1 1 2 2 2 1 1 0 2 2 1 1 1 1 1 6 3 2 1 1 1 1 1 7 11 5 4 2 1 1 7 2 2 1 1 1 1 4 4 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 2 3 3 33 10 2 2 4 2 3 11 100 16 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 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; 1HNMR: 79 79 m 1H | 79 78 m 2H | 75 74 m 2H | 74 74 s 1H | 69 69 d 1H J 91 | 51 51 s 1H | 47 47 d 1H J 33 | 46 46 d 1H J 33 | 43 42 p 2H J 65 | 34 33 s 2H | 13 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2[nH]c(C(C)C)nc2-c2cccc(-n3cccn3)c2)n1 | ir: 0 2 4 2 1 8 3 2 2 10 3 3 2 4 4 3 2 2 3 2 0 3 12 1 1 3 3 1 6 3 2 5 3 14 3 0 1 2 3 33 5 3 8 14 5 5 39 45 26 7 3 1 1 3 1 0 2 6 2 1 3 2 3 2 3 9 5 9 6 8 17 3 4 3 3 6 4 6 5 10 18 4 2 0 2 2 1 0 3 2 1 2 13 2 1 1 2 2 2 4 3 5 0 1 2 2 2 2 2 1 0 1 2 2 0 4 4 2 1 3 4 2 1 4 9 3 17 5 8 4 13 19 7 6 2 18 13 100 24 10 8 35 32 9 29 8 34 12 5 12 17 13 6 3 5 21 5 3 2 11 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 0 1 2 1 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 1 1 1 1 1 2 1 1 1 2 1 1 1 3 3 1 2 2 1 1 1 4 3 3 2 6 3 4 11 12 17 26 47 8 13 22 20 3 3 2 2 2 1 1 2 2 1 1 1 2 1 1 2 5 2 3 5 7 40 5 4 2 2 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 82 82 t 1H J 22 | 80 80 d 1H J 25 | 78 77 m 5H | 76 76 ddd 1H J 12 21 71 | 75 74 m 1H | 65 65 dd 1H J 16 24 | 33 33 p 1H J 55 | 26 26 d 3H J 7 | 14 14 d 6H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCC(=O)c2c1c(O)c1ccccc1c2O | ir: 1 1 1 1 4 2 3 1 1 1 1 1 3 5 6 3 2 2 2 3 3 3 4 3 4 8 6 10 9 7 3 4 4 4 42 39 6 5 3 86 18 3 13 27 2 4 10 17 5 6 2 2 2 2 1 1 1 1 1 2 3 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 9 2 1 2 2 3 5 2 1 3 4 3 3 12 46 33 9 1 2 2 2 2 2 3 6 45 10 5 5 2 2 3 2 2 2 1 1 1 1 3 2 3 4 2 2 2 7 3 2 4 4 3 21 1 1 1 1 3 7 1 2 2 3 5 63 100 5 3 0 1 4 20 4 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 2 2 2 2 4 6 3 10 10 17 15 14 93 30 12 9 4 3 2 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 m 3H | 76 75 m 3H | 31 30 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2ccn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1 | ir: 2 6 13 3 0 1 4 4 6 4 21 12 4 25 5 5 6 2 3 2 7 5 3 2 3 3 3 2 1 3 7 28 5 7 5 6 8 4 5 3 7 3 3 2 2 3 3 1 4 4 4 1 19 15 54 16 12 13 9 8 5 1 4 13 30 10 18 32 29 14 4 7 4 4 2 11 5 8 11 5 52 25 10 5 4 9 59 13 41 9 6 4 5 4 6 6 12 13 8 7 11 18 46 17 17 15 11 7 3 6 7 6 19 3 7 6 5 2 6 2 4 4 5 7 6 18 6 12 4 3 5 2 2 2 3 6 5 10 14 8 4 3 4 5 12 3 11 75 15 8 7 11 11 82 21 43 12 3 3 1 1 2 1 8 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 3 6 5 8 6 3 3 3 10 8 9 24 33 34 100 40 44 66 56 9 8 6 3 2 1 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 dd 1H J 11 79 | 74 73 m 1H | 72 71 m 3H | 71 70 m 2H | 69 69 dd 1H J 22 79 | 64 64 m 1H | 43 42 m 1H | 38 38 s 2H | 30 29 ddd 2H J 42 69 112 | 28 27 m 4H | 26 26 ddd 2H J 42 70 114 | 21 20 dddd 2H J 33 42 72 119 | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccccc1C(=O)N=C=O | ir: 4 7 12 8 11 7 14 7 12 7 9 13 13 13 5 7 7 7 8 2 4 4 5 9 6 33 33 21 11 16 8 7 27 5 7 11 4 6 22 18 18 9 100 7 10 5 8 4 5 11 8 11 4 4 4 2 2 1 2 3 2 1 3 2 2 2 2 12 7 9 2 8 2 8 11 9 5 3 5 6 5 3 6 3 7 5 3 4 2 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 0 1 4 4 4 3 11 9 8 15 9 4 2 5 12 10 21 16 3 32 14 7 3 5 2 6 9 2 1 3 3 4 15 36 50 5 6 6 6 10 15 42 28 19 8 4 25 13 4 3 4 8 2 2 3 3 3 6 3 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 4 5 13 100 5 7 3 1 2 2 1 0 1 2 0 0 2 2 0 0 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 0 2 1 1 1 2 1 1 1 2 1 1 3 3 2 1 1 2 2 1 1 4 4 1 4 8 8 13 15 78 39 12 9 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 dd 1H J 16 72 | 75 74 ddd 1H J 15 75 82 | 72 72 td 1H J 12 75 | 71 71 dd 1H J 12 82 | 47 46 p 1H J 57 | 14 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-c1cc(NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)nc(C)n1 | ir: 2 5 5 3 8 4 25 13 9 9 6 4 6 6 5 4 5 2 2 4 10 4 4 1 0 1 2 3 2 5 4 3 3 3 8 12 25 35 100 40 33 9 35 15 6 4 3 2 2 10 3 1 1 2 1 1 1 2 2 1 2 3 3 3 6 9 10 10 17 11 10 4 5 5 2 6 2 3 2 3 2 1 1 1 1 3 1 2 3 6 1 1 1 1 1 2 1 2 3 3 2 2 2 5 6 5 4 4 7 6 13 8 5 4 4 2 5 4 7 5 5 7 6 5 3 8 11 14 6 3 3 3 4 5 15 14 9 18 14 22 3 4 29 12 9 37 25 8 18 80 95 46 14 3 3 6 4 3 6 3 8 6 57 8 4 2 2 2 2 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 0 1 3 3 2 5 3 2 1 2 2 7 3 16 12 14 70 34 29 5 4 3 3 1 2 2 2 1 1 1 2 1 1 2 2 1 1 2 4 5 14 74 12 3 2 1 1 1 1 0 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 96 96 s 1H | 77 77 dd 1H J 13 86 | 76 75 s 1H | 74 73 m 7H | 72 71 ddd 1H J 11 75 86 | 69 69 dd 1H J 12 77 | 52 51 s 2H | 39 39 m 4H | 37 36 dd 1H J 46 123 | 36 35 m 1H | 34 34 m 1H | 30 29 tt 1H J 46 62 | 26 25 s 2H | 21 20 m 1H | 20 19 m 1H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(OCC(=O)O)cccc1-c1noc(-c2cnc(OC(C)C)c(Cl)c2)n1 | ir: 1 3 5 4 8 11 30 22 25 7 7 8 25 12 7 8 14 12 36 28 99 81 52 69 17 18 27 8 5 3 2 3 1 7 15 28 23 16 8 18 9 6 6 6 11 4 15 38 30 6 6 5 2 2 6 3 2 3 3 4 6 1 2 2 4 7 17 8 7 5 5 4 2 3 9 7 16 31 33 42 23 13 10 15 19 27 31 9 10 3 5 8 10 4 4 9 7 23 5 13 7 6 3 3 3 2 4 3 3 4 16 6 4 3 3 3 0 8 5 9 21 19 12 4 6 10 47 31 20 10 4 8 100 6 3 3 3 3 10 11 10 16 12 29 56 67 10 8 2 2 1 1 1 10 7 5 3 9 6 3 16 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 2 2 3 2 2 4 3 3 5 9 8 12 24 11 9 41 37 4 4 4 2 2 3 2 4 9 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 d 1H J 16 | 81 81 d 1H J 18 | 76 75 dd 1H J 12 96 | 73 72 dd 1H J 81 95 | 70 70 dd 1H J 11 81 | 51 50 hept 1H J 61 | 46 46 s 2H | 22 21 s 2H | 16 15 d 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)N2CCC3(CC2)CC(O)c2cccnc2O3)ccc1OC(C)C | ir: 9 9 7 6 13 6 3 3 8 14 3 3 14 4 3 4 5 2 3 2 6 3 5 5 2 3 5 2 2 4 2 3 3 6 22 61 11 16 30 53 22 17 7 7 5 6 3 6 7 11 4 1 10 39 37 15 15 5 6 4 7 8 16 9 4 7 4 2 4 7 3 4 3 8 3 1 4 10 5 7 22 43 41 71 19 13 34 25 17 11 8 5 5 8 2 7 3 3 6 3 8 6 6 7 3 3 5 3 4 3 3 6 9 16 19 13 11 13 15 8 23 22 21 68 17 12 8 16 15 16 88 15 25 9 29 70 58 12 21 5 4 6 5 21 6 10 51 100 17 4 9 17 12 18 49 22 6 14 3 2 2 1 4 2 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 2 4 8 3 5 7 5 6 13 4 10 3 8 6 11 9 19 42 19 30 70 7 8 6 3 8 4 84 18 3 2 1 2 2 1 1 2 2 1 1 1 2 2 1 2 1 2 1 2 2 1 1 2 2 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 83 dd 1H J 20 42 | 78 77 d 1H J 22 | 77 76 m 2H | 71 71 dd 1H J 42 81 | 70 69 d 1H J 91 | 51 50 m 1H | 46 45 hept 1H J 57 | 38 38 ddd 2H J 36 63 125 | 35 34 ddd 2H J 36 63 125 | 33 32 d 1H J 55 | 24 23 ddd 2H J 35 62 134 | 23 23 s 3H | 22 22 d 2H J 63 | 21 20 ddd 2H J 36 63 134 | 14 13 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C#N)COCc1ccccc1 | ir: 3 4 1 3 5 2 2 2 5 2 1 1 2 1 0 1 2 1 1 2 3 5 1 3 4 3 2 2 2 2 11 13 5 1 2 3 2 2 3 17 17 2 3 3 5 3 2 3 2 1 1 3 4 0 1 2 1 1 2 3 2 1 4 11 14 4 2 16 17 5 3 4 5 4 8 3 2 1 4 3 1 0 2 2 1 1 2 2 9 3 2 2 0 2 3 2 1 7 3 2 1 2 2 2 2 2 4 2 1 2 3 2 2 1 2 1 0 2 6 5 4 3 3 2 1 4 8 1 1 2 2 2 2 2 4 63 2 2 2 1 1 3 19 16 4 4 4 2 1 2 2 4 6 2 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 2 18 3 3 1 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 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 2 1 0 1 1 0 0 1 1 1 0 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 2 1 2 5 6 3 4 10 14 15 7 100 17 10 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 5H | 45 44 m 2H | 38 37 dd 1H J 46 106 | 35 35 dd 1H J 46 106 | 31 30 qt 1H J 45 68 | 13 13 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1ccc(CO)cn1Cc1ccc(Cl)cc1 | ir: 2 3 3 4 1 7 3 4 6 4 9 10 1 3 3 5 11 16 5 5 4 4 4 4 3 1 2 1 1 1 1 2 1 4 3 1 7 2 9 9 7 4 8 9 2 3 3 8 5 3 7 8 14 17 13 59 59 24 17 4 4 6 5 0 6 4 4 2 6 18 2 4 4 4 4 2 3 3 3 6 15 9 15 10 34 56 46 40 10 28 12 45 33 21 33 14 8 7 6 11 6 3 2 2 3 5 6 2 2 1 0 1 2 1 1 2 2 4 17 8 7 6 1 13 7 12 6 4 2 2 1 2 3 2 2 2 1 2 3 36 18 5 1 4 4 7 16 18 38 20 7 4 7 6 19 10 12 6 5 2 2 4 20 48 8 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 0 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 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 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 2 2 3 3 3 4 14 15 41 59 46 100 43 25 6 6 11 36 25 4 3 2 2 2 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 h 1H J 11 | 74 73 m 4H | 72 72 ddt 1H J 9 18 97 | 63 63 d 1H J 97 | 52 52 q 2H J 8 | 43 42 dt 2H J 11 60 | 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(=NOCc1ccc2nonc2c1)c1ccc(O)c(F)c1 | ir: 60 34 50 25 8 15 18 3 6 6 4 3 1 4 1 2 1 4 6 9 12 5 2 10 5 6 2 2 2 1 2 5 3 3 15 14 4 4 3 4 8 4 2 4 3 2 6 2 2 2 5 1 20 45 90 36 16 8 3 2 2 2 4 3 7 9 30 29 30 5 4 5 1 2 4 23 14 18 34 65 46 11 6 9 4 5 4 9 9 6 11 59 7 12 6 55 36 3 18 6 8 12 9 2 3 6 2 2 2 1 3 2 2 31 21 3 9 12 4 14 9 6 2 6 4 8 2 5 9 13 34 22 3 3 3 1 1 4 5 6 11 33 22 9 33 13 12 0 1 3 36 16 6 4 13 1 1 2 1 0 1 2 1 2 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 2 3 2 2 5 4 8 20 25 36 100 80 21 14 6 3 4 4 30 40 21 5 3 1 0 1 2 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 1 1 0; 1HNMR: 78 78 dt 1H J 8 22 | 78 77 d 1H J 83 | 75 74 dd 1H J 21 121 | 74 73 m 2H | 69 68 dd 1H J 48 93 | 60 60 d 1H J 35 | 52 51 d 2H J 9 | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2cc(Cl)c(Cl)cc2nc1N[C@@H](Cc1ccccc1)C(=O)O | ir: 1 2 2 2 2 2 2 2 2 3 4 2 3 3 5 4 3 3 5 7 5 15 9 10 12 6 13 10 5 5 6 3 4 3 10 14 5 3 3 5 5 4 3 2 2 3 3 2 12 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 4 5 2 3 4 4 4 4 5 5 18 19 4 6 2 3 2 2 2 2 2 3 2 2 3 3 2 4 2 2 2 2 2 1 2 2 2 2 2 5 2 2 2 2 2 2 3 4 2 2 2 2 3 2 3 6 4 2 3 3 3 2 2 4 3 3 2 4 2 3 4 23 5 1 2 6 2 3 2 2 2 5 2 7 3 2 2 5 20 13 3 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 2 2 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 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 3 2 19 6 3 2 3 1 0 2 6 6 100 15 1 3 3 1 1 3 2 1 2 2 3 9 28 5 5 3 3 3 3 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2; 1HNMR: 97 97 d 1H J 86 | 88 87 d 1H J 23 | 81 80 d 1H J 21 | 79 78 s 1H | 73 72 m 5H | 46 45 dt 1H J 71 86 | 33 32 ddt 1H J 9 71 140 | 30 30 ddt 1H J 9 72 140 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNCC#Cc1c(F)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2 | ir: 16 9 3 4 13 22 10 6 2 5 15 19 10 36 9 6 4 4 8 5 3 3 3 3 3 9 16 8 6 2 2 4 4 2 3 9 11 7 12 16 87 37 14 29 21 2 100 9 3 16 10 2 12 13 22 4 8 11 12 4 14 29 28 11 3 3 2 2 3 5 6 1 2 3 5 10 10 14 4 2 3 12 3 1 3 6 2 6 3 2 1 2 5 16 7 2 3 6 14 2 4 3 2 3 10 21 7 16 6 5 2 4 6 24 19 57 12 11 10 14 8 20 42 10 12 5 5 3 4 8 36 41 14 4 2 4 15 83 9 28 4 5 9 17 84 3 2 7 6 12 43 3 4 10 20 5 3 15 39 6 20 65 5 3 2 1 9 3 2 0 1 3 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 1 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 4 3 9 4 4 4 7 8 19 51 40 15 19 17 28 6 3 2 4 2 2 3 7 9 13 8 18 65 87 19 7 7 13 62 35 22 15 3 11 6 10 5 3 1 2 3 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 100 99 s 1H | 78 77 s 1H | 73 72 m 2H | 69 68 dd 1H J 37 68 | 56 55 d 1H J 37 | 39 39 s 3H | 33 32 d 2H J 31 | 27 27 qt 1H J 31 48 | 25 25 d 3H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CN(Cc2ccccc2)CCC1(F)F | ir: 17 18 10 10 2 26 8 4 4 7 4 3 6 6 1 5 3 1 1 1 1 11 2 5 3 2 1 0 1 5 8 12 5 1 2 4 2 5 19 18 15 4 8 4 4 10 6 2 4 2 1 1 2 1 1 1 1 2 1 1 3 2 2 3 13 3 3 0 14 5 3 1 2 2 3 8 13 11 7 6 12 14 10 3 5 7 4 6 2 11 10 6 4 9 2 5 4 14 14 9 10 25 5 7 4 10 5 4 5 3 3 14 19 16 15 5 2 5 3 4 5 8 11 18 18 5 10 7 11 8 8 13 12 12 7 24 11 11 10 5 8 4 11 59 100 11 10 3 1 0 1 3 2 1 1 1 1 0 0 1 1 0 0 1 1 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 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 2 2 2 1 1 1 6 4 5 6 3 7 6 8 6 21 31 12 19 43 19 9 3 1 1 2 2 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 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 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: 73 72 m 5H | 42 41 p 2H J 64 | 36 35 m 2H | 34 34 ddt 1H J 30 65 112 | 32 31 tt 1H J 68 126 | 31 30 ddt 1H J 31 66 112 | 30 29 m 1H | 28 27 m 1H | 24 21 m 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. |
CN(C)C(=O)Nc1ccc(Cl)cc1 | ir: 3 3 3 4 2 2 1 2 3 3 6 10 3 1 0 2 2 1 1 2 2 2 2 3 4 1 1 2 2 1 1 2 2 1 1 2 2 4 3 9 36 42 7 4 4 0 5 7 5 1 2 3 3 2 12 100 14 2 2 2 1 0 2 4 1 0 1 3 2 2 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 4 2 2 2 2 2 3 2 4 14 4 2 1 2 3 7 0 5 3 1 0 1 2 1 0 1 3 2 1 2 3 3 2 2 3 1 1 4 6 2 1 2 4 2 1 1 2 1 1 2 2 1 1 2 4 9 2 4 4 2 22 36 45 38 87 21 5 2 2 2 2 0 1 4 35 2 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 1 1 0 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 2 2 1 2 5 4 4 12 28 3 3 4 2 2 2 3 2 1 1 2 2 1 1 3 2 2 1 3 8 5 16 18 34 13 15 6 4 1 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0; 1HNMR: 80 79 s 1H | 74 74 m 2H | 72 72 m 2H | 30 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C(N)NC(=O)c1cn(-c2ccnc3ccccc23)c2ccc(Cl)cc12 | ir: 1 2 1 2 3 4 10 5 4 8 9 7 13 7 3 2 4 1 2 3 4 3 2 6 7 8 4 2 1 3 1 1 1 2 5 1 1 2 2 2 1 4 14 27 17 5 2 12 11 1 9 5 4 14 2 1 1 0 2 2 1 0 2 3 5 18 3 1 2 1 1 3 1 1 4 7 2 5 8 0 1 1 0 1 3 3 6 1 1 2 2 1 2 3 10 1 2 1 1 1 2 1 8 3 1 1 0 1 1 1 1 1 1 2 9 5 2 1 3 1 3 8 4 1 4 2 0 1 8 1 0 2 2 1 0 1 1 0 1 6 2 0 0 7 52 33 29 4 6 100 6 8 9 5 15 3 5 3 2 0 1 15 2 14 14 2 4 4 20 44 19 3 2 3 1 1 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 3 5 5 9 49 27 6 5 14 32 15 2 3 2 2 2 4 11 11 12 21 22 4 3 3 3 1 3 7 5 9 10 3 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 d 1H J 42 | 84 84 s 1H | 83 82 m 2H | 80 80 dd 1H J 15 81 | 80 79 d 1H J 26 | 79 79 d 1H J 80 | 77 77 ddd 1H J 13 69 81 | 76 76 d 1H J 42 | 76 75 ddd 1H J 13 69 81 | 73 73 dd 1H J 26 79 | 72 72 s 1H | 65 65 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cc(-c2cccc(F)c2)ccc1N | ir: 1 1 1 1 2 2 2 3 2 6 5 3 2 4 3 8 5 10 4 14 16 9 17 25 6 4 4 4 4 4 3 5 2 1 1 2 1 1 3 23 17 4 2 4 2 2 10 22 8 2 2 1 2 3 24 24 2 1 2 3 1 0 1 2 1 4 8 16 4 3 3 5 2 1 2 2 3 4 4 7 23 5 4 2 1 1 1 1 1 1 3 6 1 1 3 1 0 0 2 4 2 1 1 1 0 1 3 1 1 0 1 1 0 1 1 1 2 5 3 3 0 2 3 1 1 4 3 2 1 2 2 1 0 1 1 1 1 1 1 3 27 8 4 1 1 5 4 2 1 7 22 6 6 16 20 3 14 33 15 6 6 2 4 3 4 5 2 2 1 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 2 2 2 2 2 1 2 5 4 5 13 15 12 6 3 3 2 2 1 1 1 0 1 1 1 1 1 1 3 14 41 3 1 1 1 1 1 1 2 5 7 56 100 17 3 3 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 81 81 d 1H J 21 | 76 75 dd 1H J 22 84 | 74 73 m 2H | 72 71 ddd 1H J 15 29 121 | 71 70 m 2H | 65 65 s 2H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC[C@H](CF)n1cc(C)c2nc(-c3ccc(C(C)C)nc3C)c(C)cc21 | ir: 0 2 4 4 1 4 8 7 3 3 5 7 3 5 6 4 8 20 6 4 1 2 3 1 1 2 3 2 1 2 3 2 2 23 6 32 7 10 30 64 12 17 3 2 1 3 3 3 2 3 2 6 10 51 100 10 18 12 6 5 5 10 15 14 12 18 68 47 17 34 14 14 6 6 10 6 8 6 4 6 5 3 1 1 3 3 2 9 5 5 1 1 11 12 10 6 4 3 0 2 5 9 20 8 8 8 5 15 9 26 2 3 3 2 2 7 8 4 5 4 12 9 5 8 6 8 27 12 10 3 4 7 16 6 3 5 6 81 21 19 25 1 3 17 81 56 19 7 11 32 51 26 28 2 3 10 4 3 30 7 3 8 2 3 2 0 1 3 1 0 2 3 2 0 2 3 1 0 2 3 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 0 1 2 2 0 1 2 2 0 1 3 1 0 1 3 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 2 4 5 4 2 4 3 5 4 4 7 7 6 13 9 9 29 17 23 17 46 26 33 13 7 5 4 2 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 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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: 81 81 d 1H J 84 | 77 76 s 1H | 75 74 q 1H J 8 | 73 72 d 1H J 85 | 45 45 dd 1H J 23 92 | 45 43 m 2H | 43 42 dd 1H J 23 92 | 42 41 dd 1H J 23 92 | 37 37 ddd 1H J 36 43 103 | 35 34 ddd 1H J 35 42 102 | 32 32 s 3H | 32 31 pd 1H J 6 66 | 26 26 s 3H | 24 24 s 3H | 24 23 s 3H | 14 13 d 7H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1oc2ccc(Br)cc2c(=O)c1-c1ccccc1)n1cnc2c(N)ncnc21 | ir: 4 3 9 3 1 2 3 1 5 7 9 3 5 2 1 2 3 3 2 1 1 3 6 4 1 8 8 5 5 16 3 6 3 7 4 20 27 19 12 3 3 2 6 5 3 6 3 2 2 2 1 3 5 18 28 1 11 2 2 2 1 2 1 1 3 3 2 1 8 13 8 2 3 1 6 1 5 8 3 2 2 4 5 4 2 4 2 1 3 7 7 4 1 1 2 9 22 6 2 6 2 2 1 5 9 5 9 9 6 12 9 3 3 7 6 3 2 3 3 15 20 3 3 2 3 1 1 2 5 6 2 3 1 4 2 19 4 1 2 2 2 5 4 9 6 7 3 2 3 1 2 5 28 1 1 4 18 3 2 1 2 5 3 4 1 1 1 1 1 1 16 14 2 10 0 1 0 0 0 1 0 0 0 0 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 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 1 0 0 0 0 1 1 1 0 1 1 1 1 0 1 1 3 3 1 1 1 1 0 1 1 2 0 2 5 4 3 9 43 46 55 41 26 22 13 7 9 7 6 5 1 1 3 1 3 9 32 2 1 3 4 3 16 100 25 6 3 0 0 2 1 0 1 1 1 2 0 2 2 1 2 3 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 25 | 82 82 s 1H | 80 80 s 1H | 76 76 m 3H | 75 74 m 2H | 75 75 s 1H | 73 73 d 1H J 91 | 71 70 s 2H | 47 46 m 1H | 18 18 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CC(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1C | ir: 1 4 6 4 4 6 8 4 2 7 7 3 2 7 5 6 6 4 7 4 6 5 5 2 3 4 8 4 20 11 11 5 25 10 14 2 7 7 13 15 24 10 21 8 4 7 6 5 8 7 7 1 11 11 5 9 5 6 4 5 4 12 3 2 6 11 5 6 14 10 9 4 6 5 4 2 4 5 6 2 4 5 2 2 4 4 2 5 6 16 4 3 6 4 3 3 6 4 6 6 7 6 3 3 6 5 4 4 6 4 0 3 7 4 7 5 7 8 3 5 6 5 6 5 8 6 3 7 7 6 14 10 6 16 10 29 74 8 6 5 6 4 1 55 16 4 22 6 6 4 7 15 17 100 28 3 3 4 4 6 3 2 3 4 3 2 3 4 3 1 3 4 3 2 3 5 3 2 3 4 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 5 5 5 7 5 3 5 7 4 10 11 29 10 33 33 15 4 5 4 4 3 3 4 4 3 2 3 4 3 2 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 73 73 m 2H | 73 71 m 4H | 71 71 ddt 1H J 8 19 81 | 68 67 d 1H J 82 | 46 45 m 1H | 45 44 dd 1H J 34 106 | 42 42 dd 1H J 52 105 | 39 38 dt 1H J 9 134 | 38 38 s 3H | 38 38 m 1H | 32 31 m 1H | 29 28 m 1H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NCCn2nc(CN(C(=O)C(F)(F)F)c3ccc(OC(F)F)cc3F)cc21 | ir: 11 8 4 15 10 3 7 6 8 4 1 5 7 4 6 8 7 8 5 5 9 12 26 35 31 11 5 4 7 4 8 15 24 10 5 23 30 13 16 36 40 81 91 41 12 11 10 5 5 5 4 8 7 28 35 15 21 6 8 10 10 3 15 11 12 22 35 21 13 10 6 6 10 91 48 45 38 7 12 6 4 2 5 4 1 3 11 11 14 8 6 4 6 5 8 7 6 10 75 35 1 7 5 4 1 2 5 4 3 5 5 4 2 7 8 4 8 6 29 12 6 8 10 6 8 16 9 24 20 30 7 8 11 6 9 16 7 3 5 3 5 11 89 51 14 20 6 24 21 30 36 10 45 18 11 100 14 12 8 32 5 11 26 1 2 4 3 1 2 4 2 0 2 4 2 1 2 4 2 0 2 3 2 1 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 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 3 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 4 3 3 4 8 4 2 4 6 3 3 10 10 18 1 10 40 30 33 17 6 5 2 2 4 3 3 3 3 2 2 4 4 3 2 3 3 9 11 17 36 21 27 8 4 2 2 4 3 1 2 3 3 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: 74 74 dd 1H J 47 88 | 70 69 dd 1H J 21 89 | 69 68 m 2H | 66 66 s 0H | 63 62 t 1H J 38 | 51 51 d 2H J 10 | 42 42 m 2H | 37 37 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CNC(=S)c1cccnc1 | ir: 5 4 24 14 6 5 3 2 2 1 0 3 17 2 2 2 2 2 8 21 3 4 2 4 5 7 18 31 28 10 10 30 27 34 68 32 12 6 2 4 2 1 2 2 1 0 1 2 1 0 1 2 1 0 3 11 3 0 7 1 13 15 13 11 3 2 1 2 2 1 5 17 5 3 2 7 8 24 4 3 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 3 9 10 0 1 2 2 1 1 1 2 2 2 2 2 8 18 3 10 20 9 4 8 4 9 18 16 6 9 60 48 36 27 28 8 5 2 0 4 5 8 2 3 5 4 20 5 12 58 92 37 100 20 7 3 2 3 6 7 20 1 2 3 1 2 19 4 2 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 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 2 1 1 1 1 1 1 1 1 9 2 2 1 3 3 2 8 9 12 7 7 27 45 3 4 2 2 3 3 3 1 1 1 2 5 9 3 4 1 0 1 6 3 23 34 43 21 18 8 39 21 6 5 3 2 1 0 1 1 1 0 0 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 91 91 t 1H J 17 | 88 88 t 1H J 59 | 88 87 m 1H | 83 83 dt 1H J 23 81 | 75 74 dd 1H J 49 80 | 42 42 d 2H J 59 | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncc(C)c(N)n1 | ir: 2 2 3 1 1 2 3 2 2 2 2 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 3 6 5 3 2 2 2 2 1 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 4 5 2 1 1 1 1 1 1 1 1 1 2 2 2 1 3 4 2 2 1 5 4 3 1 1 4 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 6 5 1 2 2 1 1 2 2 0 0 5 100 15 5 0 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 s 1H | 61 61 s 2H | 23 23 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. |
CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=CO)C[C@]4(C)[C@H]3CC[C@]12C | ir: 9 3 3 6 6 3 2 6 11 5 10 22 14 9 16 9 6 5 3 12 13 9 6 5 7 8 6 7 12 25 42 41 9 5 5 5 7 7 3 3 2 3 3 7 4 3 4 4 7 9 9 7 17 8 21 27 23 5 5 5 6 3 3 12 11 7 11 4 12 7 15 9 3 2 4 9 6 5 2 8 3 3 13 11 15 66 45 18 5 5 13 19 72 100 23 12 6 3 5 3 2 2 7 8 25 22 11 4 3 19 9 5 5 12 18 24 16 18 11 21 15 26 19 15 15 17 7 10 4 3 2 3 3 4 9 11 4 8 6 4 4 2 3 4 1 4 4 5 11 38 6 2 2 1 1 1 0 1 1 2 6 7 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 1 0 0 1 1 0 0 1 1 0 1 1 1 0 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 1 1 0 0 1 1 0 1 1 1 1 1 2 2 1 2 1 2 1 2 3 3 5 2 7 5 2 11 10 10 7 7 11 6 10 10 39 30 26 18 68 6 5 6 7 2 1 4 41 84 23 12 6 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 2 2 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 78 78 dt 1H J 9 38 | 34 34 dtq 1H J 15 32 49 | 32 31 d 3H J 14 | 26 26 dd 1H J 52 151 | 24 23 m 2H | 21 21 dd 1H J 9 159 | 19 18 m 1H | 17 16 m 3H | 16 15 m 3H | 15 15 m 1H | 15 14 m 1H | 15 14 m 1H | 14 12 m 3H | 12 11 m 1H | 11 10 dtdd 3H J 36 48 67 82 | 8 8 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=CN(C)C)c1ccc(C(F)(F)F)cc1 | ir: 10 11 27 5 0 7 13 4 2 5 6 3 3 4 6 2 16 9 5 2 1 5 5 2 3 4 9 7 3 9 5 3 9 4 5 1 2 5 4 1 2 4 5 2 2 5 4 3 3 5 3 4 4 8 68 42 10 15 3 1 4 8 3 0 4 12 11 6 5 6 4 3 5 5 5 2 5 5 2 2 4 4 2 2 4 6 3 2 5 5 4 21 16 6 2 3 6 6 6 18 53 4 2 3 4 3 14 4 6 4 4 7 100 13 4 5 9 12 13 10 9 10 2 4 5 5 25 6 12 8 2 6 5 2 2 4 4 2 2 4 4 2 2 4 4 43 21 5 4 85 17 7 11 4 2 5 4 2 3 5 3 1 4 5 6 2 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 1 3 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 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 2 2 4 3 1 2 4 3 2 2 5 4 2 2 4 3 1 3 4 3 1 3 5 5 3 7 6 10 38 24 7 3 3 4 5 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4; 1HNMR: 78 78 dq 2H J 14 110 | 76 76 m 2H | 71 70 h 1H J 11 | 43 42 q 2H J 71 | 28 28 d 6H J 11 | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccncc1N1CCN(c2ccc3ncsc3c2)C1=O | ir: 4 2 1 12 13 10 1 5 12 5 5 5 3 4 15 18 5 2 1 4 13 38 3 4 3 1 5 6 5 2 2 2 8 3 3 8 8 23 100 24 19 28 7 3 16 12 4 3 5 5 6 8 9 22 30 79 34 10 2 7 4 0 3 5 2 4 19 10 8 4 7 12 9 6 9 5 3 3 16 11 5 2 7 8 3 8 5 6 2 8 20 10 2 3 3 40 40 2 6 10 4 2 4 3 1 5 7 5 4 4 5 15 79 19 17 5 0 4 3 3 1 3 5 4 4 14 8 3 2 3 4 2 0 7 17 28 5 29 2 2 2 4 5 6 41 4 3 5 4 5 12 29 21 12 30 22 3 5 3 11 57 2 7 8 2 2 2 1 2 2 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 2 2 4 2 2 2 6 3 3 3 4 3 1 4 8 15 8 30 36 50 18 7 11 3 2 3 3 2 2 2 3 2 1 3 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 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1; 1HNMR: 93 93 s 1H | 86 85 d 1H J 14 | 83 82 dd 1H J 13 44 | 77 77 d 1H J 71 | 77 76 d 1H J 20 | 74 73 dd 1H J 22 71 | 70 70 dt 1H J 10 45 | 41 41 s 4H | 30 30 qd 2H J 8 75 | 13 12 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCCN1CCCOc1ccc(-c2nc3c(s2)CN(c2ccc(F)cc2)CC3)cc1 | ir: 1 2 2 2 1 2 2 2 2 4 3 5 2 5 6 7 6 3 2 1 1 1 2 1 0 1 1 0 0 1 1 2 2 1 2 1 1 6 5 1 0 1 0 0 2 1 1 0 1 3 1 2 1 0 7 40 14 11 2 1 2 3 3 3 7 3 6 5 2 13 3 1 2 2 1 0 1 2 0 0 2 6 2 2 6 2 1 8 6 3 2 2 2 3 2 1 2 1 3 8 1 2 1 1 3 3 1 1 1 1 3 4 10 6 2 2 1 1 2 2 1 3 0 2 4 3 1 3 2 5 4 2 4 3 4 1 2 2 3 100 6 2 1 23 1 3 1 2 14 19 4 5 19 5 1 1 1 1 0 0 0 0 2 19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 2 1 3 2 1 1 2 2 2 4 9 5 14 92 17 1 5 2 1 1 1 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; 1HNMR: 80 79 m 2H | 70 69 m 4H | 69 69 m 2H | 47 46 s 2H | 41 40 t 2H J 63 | 37 36 m 2H | 29 28 m 3H | 28 27 dt 1H J 66 121 | 27 25 m 3H | 19 17 m 4H | 17 16 m 1H | 16 15 m 1H | 11 10 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccc(CC2OCCO2)c1 | ir: 1 1 2 2 1 2 3 4 8 7 4 5 4 3 5 5 10 5 17 14 22 100 27 14 8 0 0 5 5 2 4 10 6 0 1 3 3 0 1 3 2 1 2 3 3 1 7 7 3 1 2 4 3 1 3 5 2 1 2 4 5 5 3 3 2 4 3 3 4 5 5 4 5 9 4 18 13 41 30 12 4 3 4 5 3 4 28 4 3 2 3 6 12 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 9 9 3 4 2 2 3 3 4 2 2 3 2 1 2 2 3 1 2 2 1 2 2 4 17 10 3 3 2 3 30 39 6 2 2 2 2 2 3 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 3 1 2 2 2 1 3 5 3 3 7 19 10 4 3 3 2 1 2 2 3 17 6 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 79 79 ddd 1H J 15 22 80 | 79 78 tt 1H J 8 21 | 73 73 t 1H J 81 | 73 72 m 1H | 52 51 t 1H J 38 | 40 39 m 2H | 39 38 m 2H | 30 30 dt 2H J 8 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1nn(-c2ccccc2F)cc1OCc1ccccc1 | ir: 0 1 1 0 0 0 1 1 1 1 4 2 2 2 2 1 1 2 3 4 16 100 5 2 2 0 0 1 1 0 1 2 2 1 1 1 1 1 2 5 8 3 3 7 4 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 3 3 2 1 1 1 1 1 3 10 8 4 6 4 2 0 1 2 2 4 11 4 2 1 0 1 0 1 1 0 0 1 1 1 0 0 0 1 2 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 0 1 6 1 0 0 0 1 2 3 2 1 2 2 1 0 0 1 1 3 1 1 1 0 7 2 0 3 3 0 0 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 7 8 6 4 6 3 2 1 1 1 1 2 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 s 1H | 77 76 m 1H | 75 73 m 7H | 73 73 m 1H | 73 72 ddd 1H J 18 65 101 | 52 51 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCC(N)C(c2ccccc2)N1 | ir: 1 1 1 1 2 1 1 3 4 2 1 3 5 2 3 1 2 1 1 1 2 1 1 2 3 2 1 2 3 3 4 14 4 2 2 2 2 0 2 15 8 10 28 63 32 49 16 11 17 9 31 7 12 3 8 9 23 13 27 6 9 3 2 8 4 7 7 13 15 12 5 8 8 7 14 27 20 22 13 31 3 3 2 4 6 18 3 2 2 2 3 4 3 4 2 2 2 2 5 1 1 2 5 6 7 6 6 8 12 6 5 8 17 9 8 9 6 4 11 10 13 22 5 6 12 12 21 24 59 21 18 43 44 23 40 25 13 6 4 3 4 2 4 10 5 3 2 2 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 3 3 3 2 2 2 2 2 1 6 5 11 5 16 53 49 6 4 1 2 2 2 1 3 4 3 4 26 34 49 26 15 30 100 55 48 57 64 11 3 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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; 1HNMR: 73 72 m 3H | 72 72 m 2H | 46 45 ddd 1H J 9 44 68 | 34 33 ddt 1H J 43 51 94 | 31 30 dh 1H J 48 73 | 25 24 m 1H | 24 24 d 2H J 51 | 19 17 m 2H | 16 14 m 2H | 12 11 d 3H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)C1CCCCC1 | ir: 11 3 1 1 0 1 1 1 1 1 1 0 1 2 1 1 1 3 1 2 2 3 5 1 3 2 1 1 5 1 2 3 8 3 6 3 4 8 41 14 20 14 3 9 3 2 1 1 1 2 1 2 4 1 5 1 1 0 3 1 2 0 1 2 1 1 10 22 7 3 2 0 1 3 2 1 3 2 2 1 0 0 1 1 0 0 0 0 0 1 2 3 1 6 3 2 5 1 1 2 2 1 1 1 2 4 4 2 2 6 9 6 3 3 1 1 1 3 2 4 5 11 9 7 6 10 5 7 2 3 5 3 0 2 1 1 1 1 1 0 1 5 7 52 100 9 14 7 5 4 3 3 1 1 0 1 0 1 8 63 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 0 0 0 0 0 2 1 1 1 2 4 2 2 2 3 3 2 4 4 33 25 13 9 5 9 5 1 3 1 1 1 1 1 0 1 1 1 2 1 3 1 7 7 6 7 3 29 29 22 3 1 1 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 d 1H J 79 | 76 75 d 1H J 93 | 70 69 tt 1H J 22 121 | 69 69 dq 1H J 9 18 | 69 69 dq 1H J 9 19 | 44 43 m 2H | 42 41 qd 2H J 38 64 | 37 36 m 2H | 24 23 dp 1H J 59 82 | 17 16 m 2H | 16 15 m 2H | 15 13 m 9H | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)NC(=O)c1ccc(OCCC23CC4CC(CC(C4)C2)C3)c(Cl)c1 | ir: 14 6 13 9 35 13 5 2 2 2 6 4 3 4 7 8 5 9 14 14 15 14 12 3 5 6 5 5 6 9 4 13 13 9 5 5 21 21 34 25 41 21 9 2 3 6 3 3 4 8 4 1 3 3 6 6 10 10 14 5 2 4 3 5 6 6 17 9 18 12 14 2 4 4 2 1 3 4 3 3 3 4 4 2 10 43 56 80 56 10 6 3 4 9 4 3 3 3 1 5 4 5 12 13 6 11 8 7 16 20 8 8 8 5 2 3 4 5 3 6 11 8 8 6 9 5 2 6 4 6 4 10 7 6 25 47 100 29 7 4 7 5 2 4 7 30 52 20 10 7 6 8 6 1 2 3 2 1 1 3 2 1 6 8 3 1 2 3 2 0 1 3 2 0 1 3 1 1 2 3 1 1 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 3 1 0 1 3 1 0 1 3 1 0 1 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 3 2 1 2 4 4 1 3 5 3 4 6 6 7 4 6 7 14 19 37 26 32 39 17 9 4 0 3 3 2 1 2 2 1 1 2 2 1 1 2 3 2 2 3 5 19 37 31 5 5 5 11 4 2 2 3 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 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 0 1 2 1 0 1 2; 1HNMR: 80 80 d 1H J 21 | 78 78 dd 1H J 22 84 | 71 70 d 1H J 83 | 70 70 s 1H | 41 40 t 2H J 53 | 33 33 s 2H | 20 19 dqd 3H J 49 57 107 | 19 18 t 2H J 54 | 16 15 m 13H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)OCOC(=O)N(c1ccc(C(=O)c2ccccc2C)c(Cl)c1)c1ccc(F)cc1C | ir: 4 4 6 7 11 12 15 14 5 5 9 5 4 3 6 2 4 2 1 1 1 1 3 2 1 1 2 3 5 13 12 4 7 2 1 3 3 5 19 10 32 6 12 36 3 10 1 2 1 0 2 2 6 2 7 62 20 7 3 7 2 0 1 3 5 3 6 26 70 9 4 19 3 12 5 2 1 1 1 1 1 2 2 6 1 2 4 3 6 3 9 4 13 2 2 3 6 6 4 5 5 4 1 4 1 20 2 1 3 1 2 6 9 12 6 4 9 8 6 9 23 18 13 15 26 8 9 14 3 11 8 15 18 5 2 1 1 18 2 1 2 7 4 7 74 10 1 26 3 19 13 26 100 29 9 4 1 1 1 4 2 5 12 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 2 2 3 4 2 1 3 2 1 6 7 15 24 22 74 47 17 5 3 2 2 1 0 1 1 0 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 dd 1H J 14 77 | 78 78 d 1H J 22 | 77 76 d 1H J 80 | 76 75 dd 1H J 22 81 | 75 74 m 2H | 74 73 m 2H | 72 72 ddd 1H J 22 85 105 | 70 70 m 1H | 60 60 s 2H | 24 24 d 3H J 7 | 24 23 t 2H J 71 | 24 23 s 3H | 17 16 hept 2H J 73 | 9 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1OC | ir: 1 1 2 4 1 2 4 5 1 19 6 14 9 5 10 4 1 3 7 39 70 87 48 9 25 13 4 2 3 2 2 1 4 3 3 5 12 40 24 20 50 22 23 3 4 4 11 4 3 5 4 4 2 8 6 3 2 2 1 1 2 2 2 2 5 6 4 3 4 11 10 5 3 4 3 6 6 12 21 22 7 8 6 11 6 7 7 11 12 6 4 6 2 2 6 3 1 3 4 5 3 2 2 2 2 1 1 1 2 2 6 6 18 19 6 4 4 9 7 16 8 12 12 15 6 5 10 5 5 8 6 12 60 38 21 9 8 50 48 2 2 3 5 22 35 5 3 2 2 10 18 5 18 6 67 13 7 4 2 5 3 2 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 2 2 3 2 3 2 4 3 3 5 3 5 6 6 16 18 24 100 34 21 11 5 3 1 4 6 46 100 12 6 2 2 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 79 dd 2H J 31 50 | 77 77 dd 2H J 31 51 | 70 69 dd 1H J 6 18 | 69 69 m 1H | 69 68 d 1H J 81 | 55 54 m 1H | 40 40 t 2H J 64 | 39 38 s 2H | 32 31 dd 1H J 60 159 | 30 29 dd 1H J 61 160 | 18 17 p 2H J 66 | 15 14 h 2H J 70 | 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. |
Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1Cl | ir: 1 2 1 1 1 1 1 0 0 1 0 1 0 1 2 0 2 1 0 1 1 3 5 7 11 1 0 0 0 0 1 0 1 2 5 1 1 6 5 40 17 7 3 1 11 29 3 1 2 1 0 4 6 18 5 2 1 1 1 1 3 3 2 0 2 7 8 13 11 24 3 2 1 3 1 1 1 3 1 5 6 1 1 1 0 0 2 1 0 1 1 2 2 3 4 8 3 1 1 5 2 1 0 1 1 6 1 2 1 1 0 1 1 4 3 3 2 7 5 6 1 3 2 3 3 5 10 9 3 4 3 3 2 1 1 2 2 1 6 6 19 18 15 7 3 2 7 5 100 47 8 2 1 1 7 4 11 27 1 1 0 0 4 2 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 2 5 2 1 2 1 1 1 1 3 2 3 2 3 18 16 7 12 14 49 2 3 2 2 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; 1HNMR: 72 72 s 3H | 72 71 dq 1H J 10 76 | 70 69 m 1H | 68 67 dd 1H J 9 19 | 55 55 s 2H | 30 29 m 1H | 25 25 s 3H | 24 24 s 6H | 22 22 d 3H J 10 | 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. |
O=C(O)c1cccn1Cc1ccccc1 | ir: 1 2 2 1 2 4 5 5 3 3 3 1 1 4 3 2 1 2 5 10 5 8 100 96 44 39 38 9 3 4 3 4 5 7 10 11 3 2 4 18 7 15 1 3 9 9 8 2 3 2 1 0 1 2 1 0 1 2 1 0 1 2 2 1 2 2 2 2 6 8 3 2 2 2 3 4 20 55 38 35 4 6 1 1 2 2 1 1 6 10 4 2 3 3 1 1 2 2 3 3 3 2 1 2 9 3 2 2 2 1 0 1 2 1 0 1 2 1 1 2 4 12 11 14 9 12 2 2 2 2 2 5 4 3 15 10 14 4 2 2 2 2 10 18 21 4 1 2 5 7 7 13 13 1 2 4 8 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 2 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 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 0 1 1 0 1 1 1 0 1 2 1 0 1 2 2 1 2 2 1 1 1 3 2 4 4 13 24 22 41 37 14 13 6 7 4 29 98 33 72 6 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 72 m 4H | 71 71 ddt 2H J 8 14 67 | 69 68 ddt 1H J 9 16 49 | 66 66 dd 1H J 49 71 | 55 55 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1CCC2(C1)OCCO2 | ir: 19 26 22 11 26 5 2 3 4 3 5 8 18 74 31 11 8 2 11 9 8 1 1 1 3 1 1 2 2 3 3 4 2 1 1 1 1 1 1 3 2 0 1 2 2 2 3 3 1 0 1 3 3 5 3 6 5 6 6 7 8 19 16 9 19 37 21 8 5 5 3 5 8 5 5 11 14 4 2 2 1 1 2 3 8 7 7 9 9 8 5 5 8 8 10 9 2 12 15 4 5 5 8 8 13 6 11 32 62 9 31 46 27 37 21 10 9 10 7 6 5 16 15 35 34 34 19 8 9 2 5 4 9 5 5 1 2 2 2 2 3 4 6 59 100 28 12 2 1 2 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 3 3 3 5 9 26 23 6 7 12 12 26 16 24 62 17 7 3 3 0 2 2 1 1 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 42 41 m 2H | 40 39 m 2H | 39 38 m 2H | 29 28 p 1H J 64 | 23 22 m 1H | 21 20 m 2H | 20 19 td 2H J 28 71 | 19 18 m 1H | 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. |
O=C(CCl)Nc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(F)(F)F | ir: 3 1 1 1 4 3 4 5 7 2 3 7 3 5 2 3 4 5 2 10 14 29 10 10 5 6 4 3 3 3 7 6 11 13 21 21 24 43 80 31 24 22 12 7 7 16 18 18 6 2 2 2 2 5 7 12 4 0 1 4 2 1 2 2 3 1 6 8 9 9 5 3 1 1 2 2 6 3 3 2 1 1 1 3 3 7 8 7 5 4 2 3 4 12 8 10 9 8 20 27 13 13 8 2 2 2 3 6 7 5 3 2 1 2 3 2 2 2 5 2 2 3 5 3 1 3 3 1 1 1 1 1 2 2 3 9 4 5 16 3 3 3 7 100 62 17 21 37 13 29 17 6 7 11 6 1 16 7 4 2 1 2 1 1 1 3 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 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 2 1 2 2 2 2 1 2 2 2 3 4 5 8 13 11 11 42 4 4 3 2 1 2 2 1 2 1 2 1 1 2 3 3 2 3 5 4 4 18 48 52 12 10 3 3 1 2 2 1 1 2 1 1 1 1 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 90 90 s 1H | 83 82 d 1H J 22 | 80 79 m 2H | 78 77 dd 1H J 22 79 | 75 74 m 4H | 73 73 d 1H J 78 | 42 42 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1(c2ccc(-c3c(-c4ccccc4)oc4ccccc4c3=O)cc2)CCC1 | ir: 3 3 4 1 1 3 4 6 4 3 5 5 5 4 2 2 3 4 18 15 6 3 3 2 2 2 6 20 31 9 7 0 8 25 5 5 7 4 5 4 8 52 72 21 2 5 6 4 5 5 5 10 19 19 15 16 26 7 14 26 5 6 3 8 2 4 4 18 89 64 78 14 5 6 7 6 9 7 1 2 3 4 2 7 18 7 8 6 4 6 3 2 2 2 2 2 3 9 2 3 16 3 2 19 7 2 1 2 2 2 6 20 2 2 3 3 7 42 12 4 8 4 3 3 7 15 5 12 8 15 56 40 59 33 27 21 34 8 30 31 7 4 3 10 20 24 11 31 23 14 9 28 26 11 37 7 28 30 3 11 8 4 2 10 2 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 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 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 2 1 1 1 2 1 1 2 3 2 1 3 8 5 2 4 4 6 7 8 17 86 98 100 14 23 12 7 10 4 1 3 5 4 3 6 80 89 21 9 15 9 6 13 23 11 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 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 0 1 1 1 0 1 1; 1HNMR: 81 81 dd 1H J 15 81 | 79 79 m 2H | 77 76 m 3H | 75 74 m 3H | 74 74 m 2H | 74 73 m 2H | 28 27 s 2H | 23 22 dt 2H J 73 138 | 20 19 dt 2H J 73 137 | 18 17 pd 2H J 16 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(CCl)ccc1OC | ir: 34 42 29 16 23 14 14 9 20 6 4 4 13 5 8 5 6 6 5 8 6 4 3 4 4 1 1 3 4 3 3 6 5 5 3 17 12 5 9 8 16 5 40 10 23 5 5 5 3 2 2 6 8 40 31 29 9 1 3 5 7 5 38 13 13 5 4 17 4 7 4 5 2 3 9 7 4 8 13 13 4 5 4 4 3 6 11 19 9 6 5 5 3 15 24 5 2 2 4 4 3 8 8 3 2 3 7 14 16 17 66 26 60 9 6 4 7 9 16 10 38 12 5 5 3 9 15 19 6 6 6 2 1 5 5 1 0 5 5 0 1 14 39 15 12 12 39 100 48 24 46 30 8 3 9 15 6 2 3 3 3 4 5 11 6 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 2 2 2 3 3 2 2 3 2 3 3 4 2 3 3 4 4 4 5 3 5 5 5 9 11 29 53 91 26 13 6 7 7 3 7 6 3 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 79 79 dt 1H J 9 19 | 73 73 ddt 1H J 8 19 84 | 70 70 d 1H J 83 | 46 46 t 2H J 9 | 39 39 d 6H J 18 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)c1oc(=O)c2ccccc2c1-c1ccc(C=O)s1 | ir: 3 2 1 2 3 5 5 3 2 4 4 2 3 3 2 2 2 2 1 1 2 1 1 2 2 1 2 2 2 2 2 2 2 3 2 1 1 1 2 1 2 4 13 23 3 1 1 2 1 0 1 1 1 1 1 2 1 0 2 2 1 0 1 4 2 1 2 2 1 1 2 2 3 1 2 2 1 1 1 2 2 1 3 4 3 4 5 8 7 3 2 1 1 4 6 3 1 1 1 1 1 2 2 5 2 2 3 3 3 2 3 3 2 1 1 1 1 2 3 4 12 11 2 2 1 2 1 2 1 1 1 1 1 4 3 2 1 11 3 1 1 4 5 1 1 1 5 1 3 9 2 1 1 1 6 8 3 3 1 1 1 3 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 1 1 2 1 1 2 3 4 3 5 9 5 3 2 4 2 1 6 100 8 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 99 99 s 1H | 80 80 dd 1H J 15 81 | 77 77 d 1H J 70 | 76 75 m 1H | 75 75 dd 1H J 19 79 | 75 74 m 1H | 74 73 d 1H J 70 | 44 43 m 2H | 14 14 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(C=O)cc1OCc1ccccc1 | ir: 2 2 1 2 3 2 1 2 7 2 1 2 1 1 2 2 1 1 1 2 2 1 1 1 2 2 1 3 3 9 7 3 3 2 1 4 3 0 10 12 17 8 5 2 2 3 2 5 3 2 2 2 3 6 50 4 2 2 2 2 5 9 1 2 2 3 3 2 4 7 6 4 2 2 2 2 2 4 4 1 3 4 3 2 2 1 1 2 4 22 16 3 2 3 3 2 1 3 3 2 6 3 3 5 0 11 1 3 4 1 2 1 1 1 1 1 1 4 2 2 6 4 2 4 12 3 2 4 4 2 2 1 1 2 2 6 4 1 1 2 2 3 14 21 0 4 3 27 18 6 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 2 1 1 1 1 1 1 1 2 2 2 3 6 10 6 25 100 30 19 7 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 98 s 1H | 75 73 m 6H | 73 73 m 1H | 71 70 d 1H J 90 | 51 51 d 2H J 9 | 46 46 hept 1H J 57 | 13 13 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(C#Cc2ccc(COCC(F)(F)F)cc2)cc1 | ir: 2 1 3 5 3 2 6 3 1 7 7 2 2 7 8 6 13 9 3 2 16 35 55 16 7 3 1 2 1 1 2 2 3 2 2 2 1 2 1 1 1 1 1 1 3 6 3 8 3 2 2 3 2 1 6 7 22 22 14 5 2 2 1 1 4 1 1 0 1 3 2 9 13 5 8 3 3 5 10 11 2 1 1 2 1 2 3 12 5 3 3 6 4 1 2 2 2 4 1 4 2 18 3 1 5 4 8 2 2 1 1 5 2 2 0 21 3 1 1 2 10 2 2 6 1 13 7 4 3 3 1 0 0 0 0 1 1 1 1 1 1 4 12 8 5 4 4 3 4 35 9 24 4 2 1 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 0 1 1 1 3 5 8 21 100 5 5 3 1 1 2 1 1 10 9 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: 80 79 m 2H | 77 76 m 2H | 75 74 m 2H | 73 73 dt 2H J 9 78 | 46 46 t 2H J 9 | 41 40 q 2H J 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1(c2cccnc2Cl)CCOCC1 | ir: 8 7 9 8 8 2 2 8 21 5 3 4 5 7 2 5 4 7 23 8 4 4 4 3 4 3 5 21 5 3 3 4 9 11 4 3 18 96 77 10 14 4 10 4 4 1 2 4 3 1 2 4 6 2 3 4 5 0 3 6 7 8 27 16 8 10 21 7 10 4 5 4 9 7 27 24 10 12 14 82 10 9 26 30 30 20 6 10 6 17 15 12 17 15 8 11 8 7 5 4 10 5 11 17 8 12 3 4 2 3 3 5 5 10 16 7 5 7 4 3 5 8 8 10 15 8 5 37 40 45 16 16 24 13 8 3 1 5 7 4 6 8 8 2 81 9 4 4 2 4 3 4 3 6 43 26 3 5 9 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 1 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 3 1 1 2 2 1 2 3 3 1 2 5 5 3 3 4 7 5 4 7 4 4 5 10 13 11 4 5 6 7 5 10 16 6 8 18 34 22 15 11 29 30 62 100 14 8 8 4 6 4 5 3 3 3 3 5 2 3 4 4 3 2 5 3 3 2 3 4 2 3 3 5 3 2 3 4 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 84 83 dd 1H J 21 38 | 77 77 dd 1H J 20 77 | 72 71 dd 1H J 38 77 | 39 38 ddd 2H J 37 64 114 | 38 37 ddd 2H J 38 64 115 | 33 33 s 1H | 24 23 ddd 2H J 38 64 145 | 21 21 ddd 2H J 38 64 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2ccc(C(N)=S)cc2)CC1 | ir: 3 2 3 2 1 2 3 2 1 3 3 3 2 4 5 3 3 6 7 3 4 9 9 9 33 18 18 6 8 3 3 5 2 3 6 4 3 4 3 2 2 2 2 2 5 3 2 1 2 2 2 2 3 9 17 20 12 10 16 5 3 3 2 4 3 4 2 5 6 7 12 3 2 2 3 8 3 6 3 7 24 8 3 5 13 4 3 4 7 7 2 2 3 2 3 3 5 11 5 13 4 5 3 2 2 2 2 7 3 2 2 2 3 2 3 4 5 10 12 4 4 3 2 3 3 2 3 4 4 3 2 2 2 2 1 2 2 1 1 2 2 1 1 2 3 2 1 4 3 1 12 37 7 15 11 10 26 89 25 6 6 6 4 4 3 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 4 11 19 11 9 4 2 3 3 2 2 2 2 2 2 3 3 3 5 16 13 4 3 3 4 3 3 1 2 4 5 6 100 45 11 22 6 0 2 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 76 75 m 2H | 69 68 s 2H | 68 67 m 2H | 33 33 t 4H J 47 | 32 32 dt 2H J 47 112 | 29 29 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nccc(-c2ccc3cccc-3o2)n1 | ir: 3 2 2 3 3 3 2 3 3 2 2 3 3 4 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 6 4 3 3 2 3 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 5 13 4 3 3 3 3 3 3 3 13 8 3 3 3 3 2 3 2 2 3 3 3 4 4 3 3 3 2 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 3 4 4 3 3 4 12 7 3 5 4 3 4 3 3 4 5 3 3 4 6 6 3 2 3 3 3 2 3 3 5 12 4 5 3 5 4 3 18 7 2 3 3 12 6 4 4 14 0 3 100 2 5 3 2 4 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 5 4 3 9 5 4 8 13 11 9 5 3 2 3 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 84 83 d 1H J 42 | 78 77 dd 1H J 12 85 | 76 75 d 1H J 42 | 72 72 m 2H | 71 71 d 1H J 84 | 70 69 dd 1H J 21 59 | 26 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc2[nH]ncc12)NC1CCOc2ccc(F)cc21 | ir: 1 1 1 1 1 1 2 8 4 3 2 2 2 10 14 1 1 1 3 1 2 2 3 3 6 6 4 3 2 3 5 3 30 4 4 1 2 2 4 4 17 22 39 9 7 4 3 5 41 20 7 2 2 4 9 3 2 1 1 1 1 1 1 2 3 5 2 1 3 3 4 3 2 1 1 1 2 3 2 2 1 3 1 1 2 6 10 10 8 1 1 2 3 3 2 1 4 6 6 2 1 2 6 3 1 1 1 1 3 22 24 14 6 6 2 4 4 2 1 2 2 1 1 3 3 2 1 1 2 2 6 2 1 1 1 1 1 1 2 4 2 2 7 5 14 2 3 1 2 100 48 12 3 0 1 5 3 0 1 4 23 30 5 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 1 3 3 2 1 4 6 4 72 13 7 3 2 2 1 2 3 2 1 1 1 2 1 2 2 2 2 3 3 3 3 11 38 32 29 19 18 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1; 1HNMR: 86 86 s 1H | 85 85 s 1H | 77 76 dd 1H J 14 78 | 74 74 dd 1H J 15 89 | 74 73 m 2H | 71 70 ddd 1H J 22 87 103 | 69 69 dd 1H J 46 86 | 66 66 d 1H J 79 | 49 48 m 1H | 43 43 ddd 1H J 34 61 119 | 42 41 ddd 1H J 34 61 119 | 24 23 dddd 1H J 34 50 60 143 | 21 20 dddd 1H J 33 49 60 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccc2cccccc1-2)N1C(=O)c2ccccc2C1=O | ir: 2 1 1 1 2 2 3 2 2 1 1 1 3 1 0 1 1 2 3 1 2 2 3 4 2 1 1 4 6 3 1 2 2 1 3 15 5 2 7 42 18 24 6 3 3 6 10 62 78 10 2 2 1 5 1 2 5 27 28 10 3 1 12 3 1 2 1 2 2 1 1 1 1 3 2 6 5 7 12 5 1 1 2 3 1 1 1 1 1 1 1 1 0 1 1 3 1 1 1 5 4 1 1 2 6 4 5 5 4 10 6 5 5 8 8 3 3 3 4 4 10 4 2 5 4 4 6 8 3 2 23 5 40 33 52 9 5 2 52 1 2 2 3 11 4 2 2 2 2 6 4 3 2 18 88 14 6 2 1 14 3 16 13 0 1 1 1 0 1 4 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 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 2 1 1 2 4 4 1 7 27 53 100 13 10 9 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 82 81 dt 1H J 9 92 | 80 80 m 1H | 79 79 dd 2H J 31 50 | 77 77 dd 2H J 31 51 | 74 73 ddt 1H J 9 94 103 | 73 73 dd 1H J 13 59 | 73 72 d 1H J 59 | 71 71 ddd 1H J 7 92 102 | 69 68 ddt 1H J 8 97 104 | 54 53 q 1H J 46 | 14 14 d 3H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FCCOc1ccc(Cl)nn1 | ir: 2 1 1 1 2 1 1 2 3 1 2 6 13 3 1 1 1 1 1 1 0 1 1 1 1 3 1 1 1 1 2 8 1 7 1 0 1 1 1 1 1 1 1 0 1 2 1 2 1 1 2 4 11 100 10 4 3 2 1 1 2 2 1 1 7 3 3 0 3 18 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 4 1 1 1 1 1 0 33 1 2 2 1 0 1 1 1 1 2 10 1 0 1 1 1 2 1 1 2 1 1 10 1 1 1 1 2 1 4 2 1 1 2 6 5 11 64 4 0 1 1 1 0 0 1 1 0 20 2 1 1 1 17 24 1 17 1 1 1 1 2 8 2 2 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 6 6 16 20 38 2 2 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 74 74 d 1H J 84 | 70 69 d 1H J 86 | 49 48 t 1H J 39 | 48 47 t 1H J 39 | 45 45 t 1H J 39 | 45 44 t 1H J 39 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2nc(C(=O)N3CCOC[C@H]3C(=O)O)cc2-c2ccccn2)cn1 | ir: 4 4 3 5 4 2 2 2 3 3 2 5 6 4 2 6 9 6 6 11 17 21 18 7 5 5 2 7 3 4 5 6 6 5 3 6 6 8 12 8 12 5 6 5 5 2 5 6 3 4 2 4 7 64 14 5 6 3 3 3 3 2 3 7 3 2 4 3 2 2 11 7 12 9 10 7 5 8 30 12 4 5 4 4 3 2 3 4 3 6 3 2 3 6 3 9 3 7 5 5 2 3 4 3 2 2 3 2 1 2 4 3 3 3 5 4 3 5 3 3 3 3 5 7 5 7 10 6 5 5 10 5 3 12 9 11 11 16 10 3 3 2 6 11 7 6 3 2 4 6 7 3 3 7 11 7 11 3 3 1 3 10 14 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 3 2 3 2 2 3 4 6 7 7 22 15 11 9 5 3 6 3 13 45 100 15 13 2 0 3 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1; 1HNMR: 88 87 d 1H J 19 | 87 87 dd 1H J 17 41 | 80 80 m 2H | 78 77 td 1H J 17 69 | 76 76 s 1H | 73 73 ddd 1H J 15 40 71 | 71 70 d 1H J 82 | 44 44 dd 1H J 35 62 | 41 41 dd 1H J 35 108 | 40 37 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N[C@H]1COc2c(S(=O)(=O)Nc3ccccc3)ccc(OC)c2C1 | ir: 7 6 1 5 4 6 2 4 7 12 8 7 11 8 6 5 6 4 1 6 4 2 5 4 4 4 14 31 20 17 10 18 6 5 5 5 5 10 11 3 7 4 7 7 11 6 4 4 2 1 4 9 8 10 5 5 3 2 4 3 3 4 2 7 3 3 7 13 4 4 2 3 5 7 6 6 4 3 4 9 2 2 4 10 69 3 5 5 7 5 1 4 10 3 1 2 1 1 6 7 9 20 27 6 4 5 5 3 3 6 3 5 2 2 2 2 4 2 4 7 6 4 2 4 3 5 9 9 8 5 4 3 4 2 2 2 6 2 2 2 2 2 8 30 20 23 16 16 15 14 7 4 10 18 4 1 1 2 1 5 7 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 3 3 3 7 4 13 26 14 13 4 3 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 3 3 5 12 45 18 25 100 9 3 0 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 89 89 s 1H | 78 78 d 1H J 95 | 74 73 m 2H | 73 72 m 2H | 70 69 tt 1H J 13 68 | 69 68 d 1H J 95 | 48 47 d 1H J 97 | 45 44 dd 1H J 24 113 | 42 40 m 4H | 38 38 s 2H | 32 31 dd 1H J 47 163 | 29 28 dd 1H J 74 164 | 12 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2CSc2nccn2-c2ccccn2)c(C)c1 | ir: 8 20 5 7 5 12 6 21 20 13 5 9 4 5 7 19 4 4 4 3 6 5 0 5 3 0 5 14 39 42 18 9 5 6 11 7 5 5 3 19 14 5 6 19 6 15 4 16 8 2 2 1 3 12 3 7 3 1 2 4 8 16 14 1 2 6 4 20 44 48 31 31 24 16 6 7 4 3 2 3 24 8 12 28 9 9 18 97 44 13 10 2 2 6 10 16 14 8 7 3 8 14 8 11 2 4 0 1 3 2 6 1 2 3 1 7 7 14 15 11 13 12 12 6 4 7 4 4 8 4 2 5 1 3 11 7 5 11 2 1 2 2 7 3 15 18 42 11 4 5 5 4 2 3 1 4 11 5 1 3 12 7 3 2 1 1 1 1 1 1 3 2 1 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 1 1 2 2 6 2 2 2 3 5 2 5 2 6 5 10 8 24 12 30 100 42 13 10 4 2 2 2 1 2 1 1 1 1 1 1 1 0 1 1 2 1 2 3 5 4 15 25 17 5 3 1 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; 1HNMR: 84 83 dd 1H J 17 34 | 79 79 td 1H J 17 65 | 78 78 d 1H J 44 | 78 77 s 1H | 77 76 dd 1H J 13 61 | 75 74 d 1H J 44 | 74 74 dd 1H J 14 78 | 73 72 m 3H | 70 70 m 1H | 70 70 s 2H | 44 44 d 2H J 9 | 25 25 s 6H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=NN(CC(=O)c2ccccc2)C(=O)C1(C)C1CCCCC1 | ir: 3 4 8 3 1 1 3 3 3 6 4 3 3 8 6 3 2 3 3 3 3 5 22 9 8 13 6 27 14 4 5 8 10 37 25 12 6 5 4 8 8 3 4 3 3 2 2 2 2 3 3 3 5 4 3 1 2 3 2 1 2 2 2 1 2 4 5 3 11 12 3 5 3 3 3 5 2 3 4 6 2 2 2 1 2 3 12 12 2 2 2 5 8 9 3 2 2 2 3 4 2 2 1 2 2 2 2 5 6 5 9 7 11 13 5 7 12 11 22 32 15 15 15 25 35 11 7 4 3 6 5 12 10 11 9 4 3 2 3 3 5 33 32 17 32 8 11 7 3 5 59 33 7 0 2 3 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 3 3 2 3 4 6 10 5 5 7 5 3 7 11 20 18 21 100 45 31 5 4 4 3 2 1 2 4 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 80 79 m 2H | 76 75 m 1H | 75 75 m 2H | 50 49 m 2H | 20 20 s 2H | 18 17 m 2H | 17 17 m 1H | 16 13 m 9H | 12 12 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1 | ir: 9 7 7 7 5 4 4 7 8 12 4 12 6 9 3 7 8 12 13 8 7 10 17 22 16 10 7 21 4 15 6 9 22 17 14 13 9 11 31 39 37 23 11 5 6 8 10 7 11 12 6 8 28 30 36 7 5 5 5 5 4 2 3 9 12 5 3 7 6 5 2 4 3 3 3 4 3 7 6 3 6 4 1 1 4 2 3 2 18 4 4 6 8 37 4 15 5 3 5 17 17 3 2 2 2 2 5 7 3 3 2 6 6 5 6 7 9 3 5 3 4 4 4 3 5 4 11 9 9 2 3 3 7 9 11 8 5 5 7 5 16 100 23 29 35 18 85 63 21 31 21 8 4 4 12 8 4 2 2 4 1 1 1 2 2 6 2 3 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 3 2 1 1 2 3 2 3 3 1 1 1 3 4 9 16 6 25 15 11 11 2 2 2 2 1 1 2 2 2 1 3 1 3 4 5 7 41 18 6 9 4 60 23 10 2 3 5 47 37 6 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 77 77 d 1H J 88 | 76 75 m 3H | 70 70 t 1H J 43 | 55 55 s 2H | 34 34 d 2H J 10 | 33 32 qd 2H J 43 65 | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cc2c(s1)CCCc1cc(=O)n(-c3ccc(Cl)cc3)nc1-2 | ir: 40 8 3 5 6 4 6 6 15 9 17 6 7 7 5 8 4 4 4 4 4 4 4 4 4 10 6 7 5 4 5 33 7 7 7 5 4 6 10 5 9 5 5 4 4 8 8 5 6 5 5 4 5 6 8 31 9 6 5 6 5 5 5 7 10 24 11 9 6 22 8 5 4 4 4 4 4 4 5 5 4 4 4 4 5 5 6 5 4 4 5 6 8 5 5 11 8 8 4 5 15 5 6 12 20 11 4 5 9 9 5 5 7 4 6 6 9 8 6 7 23 9 5 6 13 7 8 6 5 4 4 4 5 5 3 4 5 4 17 5 4 5 5 7 25 12 7 25 29 14 6 6 10 6 5 4 8 6 5 2 4 12 6 100 10 0 6 12 10 5 5 6 6 4 4 5 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 6 5 5 5 5 5 6 9 10 20 64 42 31 29 12 8 6 5 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 4 4 4 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: 99 99 s 1H | 78 78 m 2H | 75 74 s 1H | 74 73 m 2H | 66 66 t 1H J 9 | 31 30 t 2H J 77 | 30 30 td 2H J 9 69 | 20 19 tt 2H J 70 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cccc(Cl)c1Cl)N1CCN(c2cc(N3CCOCC3)ccc2Cl)C(=O)C1 | ir: 1 2 3 2 5 3 4 5 2 2 9 1 1 2 4 4 2 3 5 14 6 2 3 14 2 3 6 1 1 3 3 2 9 7 32 10 7 12 12 6 6 5 28 6 4 1 3 16 21 9 3 5 9 6 16 5 5 4 2 3 4 3 2 3 8 8 6 23 5 5 3 7 7 1 2 2 1 1 1 1 1 1 7 2 3 13 17 7 14 4 2 1 4 5 2 11 2 3 6 6 4 3 3 2 3 2 1 2 2 2 2 3 2 3 3 10 7 7 16 4 3 4 8 4 23 13 2 3 3 6 7 4 6 10 13 16 4 2 4 6 5 31 4 11 6 3 3 3 11 42 26 6 4 3 10 10 2 2 3 2 2 1 2 4 3 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 3 2 2 2 2 3 6 24 6 22 100 14 12 2 1 3 2 1 0 2 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 77 76 dd 1H J 15 79 | 76 75 dd 1H J 15 83 | 75 74 t 1H J 81 | 72 72 d 1H J 92 | 68 67 dd 1H J 21 91 | 67 66 d 1H J 22 | 41 41 s 2H | 41 40 m 2H | 39 38 m 4H | 38 38 m 2H | 34 34 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cc[nH]n2)cc1Br | ir: 8 17 13 6 8 5 1 5 8 4 2 5 6 3 1 5 7 3 2 7 7 2 2 6 6 2 1 5 5 2 2 5 5 1 2 6 5 2 5 11 7 16 59 45 14 7 4 8 4 0 3 8 6 26 18 12 6 2 4 7 3 1 4 7 3 2 7 22 26 5 6 7 3 2 5 6 3 1 6 14 7 2 5 6 3 3 7 8 4 7 23 13 7 45 9 5 2 2 6 5 1 5 18 23 3 4 7 4 1 3 6 4 1 3 8 5 2 7 8 4 1 4 6 4 9 9 8 4 3 6 6 3 1 5 5 3 4 23 54 37 13 17 10 10 16 9 5 3 7 29 38 39 6 15 21 30 4 7 5 1 3 6 4 5 6 7 4 1 3 7 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 6 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 4 1 3 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 1 3 6 3 1 4 6 3 1 4 6 3 1 4 5 3 1 4 5 3 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 5 2 4 7 4 1 3 6 4 1 4 6 4 3 6 7 13 2 23 100 59 25 25 45 16 7 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 6 9 9 19 25 6 3 4 6 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 6 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1; 1HNMR: 98 98 d 1H J 31 | 77 76 dd 1H J 22 84 | 76 76 d 1H J 22 | 74 74 dd 1H J 21 30 | 73 73 dq 1H J 10 84 | 67 67 d 1H J 20 | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)NCCn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21 | ir: 3 5 5 21 12 8 7 6 4 7 7 7 6 5 5 5 8 12 10 11 13 18 12 25 12 20 9 8 6 5 11 5 6 10 4 5 4 8 6 9 5 10 11 11 6 5 5 10 10 9 7 11 11 7 15 42 28 13 7 2 5 6 4 2 4 7 4 3 9 28 8 7 38 7 6 13 6 6 9 3 3 4 3 7 5 7 11 7 100 36 21 8 14 16 13 18 7 7 9 10 6 5 5 9 9 5 8 15 23 19 49 13 7 4 4 4 4 3 3 4 7 8 8 7 5 4 5 4 3 7 4 5 4 3 3 6 5 3 3 4 4 3 30 3 3 8 8 54 16 12 3 7 7 0 20 9 4 4 3 11 5 11 3 3 17 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 4 3 13 8 7 7 24 5 3 10 14 47 46 45 5 5 6 3 3 3 4 3 3 4 4 4 4 22 25 6 8 23 7 5 3 4 3 3 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 82 81 dt 1H J 9 17 | 80 80 t 1H J 61 | 77 77 dt 1H J 9 17 | 73 72 ddt 2H J 9 35 80 | 71 70 m 2H | 57 57 t 1H J 64 | 56 55 t 1H J 56 | 44 43 t 2H J 64 | 40 40 p 2H J 9 | 36 36 dt 2H J 48 57 | 35 34 dt 2H J 48 60 | 33 32 q 2H J 64 | 29 29 s 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)NC1Cc2ccccc2N(S(=O)(=O)c2ccc(N)cc2)C1 | ir: 16 24 7 13 13 16 25 17 50 13 13 7 7 9 9 10 14 6 5 4 4 4 4 4 5 6 6 15 32 13 8 9 6 8 14 6 7 3 3 4 4 23 30 28 6 0 7 5 4 2 4 7 3 1 15 67 8 3 3 5 4 10 8 5 4 9 7 5 4 3 4 6 5 4 4 7 4 7 6 6 8 4 29 9 100 15 9 10 7 9 12 3 2 2 4 3 4 9 7 10 6 4 3 3 5 3 10 4 2 3 9 6 3 4 4 3 2 4 4 7 11 8 7 4 4 3 7 13 8 8 11 8 5 7 12 3 5 7 19 5 3 7 3 6 15 28 46 3 5 28 30 5 13 12 35 73 29 7 3 5 5 11 43 4 3 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 2 1 2 2 1 2 3 3 3 2 3 3 2 3 3 3 2 4 5 4 3 5 12 22 11 34 53 26 22 9 4 4 2 3 2 3 2 3 3 3 2 2 3 18 22 54 6 2 2 17 22 38 13 7 5 10 83 68 10 6 3 4 3 2 2 4 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 3 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; 1HNMR: 76 75 m 2H | 73 72 td 1H J 18 76 | 71 71 ddt 1H J 9 18 84 | 69 68 m 2H | 67 66 m 2H | 51 51 s 2H | 48 47 d 1H J 74 | 43 42 m 2H | 40 40 dd 1H J 47 127 | 32 31 ddd 1H J 9 58 150 | 29 28 ddd 1H J 8 57 151 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC2(CN3CCC2CC3)CN1c1ncc(-c2cccnc2)s1 | ir: 10 15 16 33 18 12 20 15 44 21 19 22 14 7 14 9 9 5 4 2 4 11 5 8 6 9 15 32 5 9 16 6 21 60 28 5 5 8 5 3 13 8 22 9 9 7 13 2 46 11 7 8 9 11 7 5 13 16 3 5 4 7 33 13 15 5 5 8 8 4 5 16 13 9 3 3 13 13 12 17 34 39 43 59 100 25 3 4 4 6 6 3 3 6 21 19 24 25 21 9 6 5 2 3 5 5 2 13 16 20 13 22 17 10 13 14 9 19 32 6 26 31 11 12 26 10 12 9 6 5 5 4 21 7 7 4 8 46 0 30 49 9 3 3 3 2 3 9 7 4 23 30 9 30 9 2 3 6 3 33 4 4 2 1 3 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 5 4 6 7 4 8 6 7 8 5 5 6 26 20 24 10 38 52 4 8 9 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 2 2 2 2 2; 1HNMR: 88 88 d 1H J 21 | 87 86 dd 1H J 17 48 | 81 80 dt 1H J 18 73 | 77 76 s 1H | 74 73 dd 1H J 48 73 | 44 43 d 1H J 137 | 41 41 d 1H J 139 | 35 35 d 1H J 126 | 33 32 d 1H J 126 | 29 29 ddd 2H J 42 70 114 | 28 28 ddd 2H J 44 70 116 | 21 20 p 1H J 50 | 19 18 dddd 2H J 43 50 70 121 | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Nc1c(C)cccc1C(=O)O | ir: 2 2 4 2 1 1 2 1 1 2 2 4 4 2 4 3 3 4 4 4 6 51 63 13 5 5 8 4 16 5 10 2 2 2 7 17 18 6 5 3 6 3 1 2 2 2 5 1 2 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 4 7 23 17 6 4 1 1 2 1 1 2 5 6 1 1 1 1 2 10 2 7 8 2 1 0 1 1 1 0 3 1 1 1 1 1 1 0 3 2 2 4 5 2 25 9 3 1 2 2 2 2 2 2 3 9 6 1 1 1 1 1 1 2 7 12 2 4 4 2 14 32 3 6 100 2 61 11 3 1 1 1 2 7 8 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 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 1 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 1 1 1 0 1 1 1 1 1 1 1 1 1 8 5 1 2 15 9 2 4 2 1 1 1 1 3 11 2 1 1 1 1 1 1 1 1 1 1 3 3 31 23 4 2 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0; 1HNMR: 79 78 dd 1H J 12 81 | 74 74 m 2H | 72 71 t 1H J 81 | 42 42 q 2H J 63 | 23 23 d 3H J 7 | 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. |
N#CCN1CCN(C(=O)c2ccccc2)CC1 | ir: 4 5 7 2 4 3 2 1 2 3 2 4 5 8 4 1 1 1 0 3 2 2 2 2 5 3 3 2 4 9 3 3 7 14 9 15 68 64 10 7 7 3 16 13 9 5 4 2 1 1 1 2 2 0 1 3 6 2 6 2 3 1 4 3 3 2 2 9 8 12 10 3 1 3 1 3 2 8 41 71 42 7 17 16 25 5 8 7 5 5 2 1 1 2 4 3 3 7 4 8 4 8 7 8 3 1 1 1 1 1 0 2 9 6 3 2 2 4 7 13 13 31 35 53 15 9 3 4 4 3 5 10 5 13 29 7 9 3 2 1 3 13 25 21 22 19 25 20 21 13 0 3 2 1 1 1 1 0 1 3 1 7 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 14 3 3 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 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 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 1 0 0 0 1 1 1 1 1 1 3 1 2 2 3 1 2 1 1 4 2 16 17 44 100 29 17 7 6 3 2 2 1 1 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 5H | 38 37 ddd 2H J 28 44 114 | 36 36 s 2H | 35 35 ddd 2H J 27 44 114 | 29 28 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCC1CCN(C(=O)c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)C1 | ir: 7 6 9 7 9 9 6 22 9 6 3 5 3 3 3 7 8 12 13 8 15 19 11 6 3 3 5 9 35 100 67 40 10 6 6 10 11 14 10 6 6 11 12 5 4 5 9 14 11 7 11 12 9 5 5 0 9 17 16 6 5 3 8 6 7 5 18 19 11 8 11 23 39 14 6 12 8 4 5 4 3 4 14 7 3 2 3 2 2 9 6 4 4 6 5 4 4 4 4 6 33 14 10 11 6 11 24 26 14 9 5 10 14 13 16 11 6 23 9 7 5 8 9 10 8 17 18 7 6 5 33 35 47 22 28 21 12 6 11 18 25 25 15 9 9 11 5 14 7 4 4 28 36 7 5 4 3 4 3 29 29 8 4 10 7 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 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 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 3 4 6 6 5 5 6 4 6 6 9 11 16 11 12 29 7 10 10 5 2 6 5 3 4 4 7 10 17 45 12 8 6 7 6 16 21 35 24 38 47 84 60 16 4 5 6 4 2 4 2 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 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 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 74 74 t 1H J 22 | 71 70 d 1H J 22 | 67 67 d 1H J 22 | 48 48 d 1H J 66 | 42 41 dp 1H J 36 71 | 39 39 m 1H | 38 35 m 3H | 28 28 dtd 1H J 39 63 115 | 26 25 dtd 1H J 40 64 115 | 21 20 m 3H | 20 19 tt 1H J 33 42 | 18 15 m 8H | 17 16 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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