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O=C(O)c1ccc(C(F)(F)F)cc1NC1CCCCC1 | ir: 0 1 1 10 1 1 2 2 2 2 1 2 1 2 2 8 1 1 2 2 3 6 5 5 15 3 7 5 25 31 11 11 8 5 5 3 5 2 8 11 4 4 2 1 1 1 1 0 1 1 1 0 1 1 3 12 1 3 1 0 1 1 1 0 0 1 2 5 2 2 2 2 2 1 1 1 6 9 3 10 11 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 8 5 3 1 1 0 1 1 1 1 1 2 3 7 3 2 13 13 13 2 1 0 1 1 2 0 2 6 3 2 3 2 7 12 9 7 2 8 5 1 1 0 0 1 0 1 1 1 3 4 2 2 11 1 1 1 0 5 4 4 100 7 0 1 1 1 0 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 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 2 4 4 1 9 10 2 1 0 0 1 0 0 1 17 2 1 0 1 1 1 1 1 0 0 1 3 4 20 21 15 5 3 2 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 109 | 76 76 ddt 1H J 13 35 108 | 74 73 dq 1H J 9 19 | 65 64 d 1H J 77 | 34 33 dp 1H J 47 79 | 19 18 dddd 2H J 47 59 84 131 | 17 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(F)(F)c1cc(C(=O)O)ccn1 | ir: 2 2 1 1 2 2 2 13 3 8 6 2 3 4 4 7 11 5 12 9 17 18 36 19 0 4 3 2 1 3 2 1 1 2 5 1 4 2 2 1 1 2 4 8 3 2 4 2 1 2 1 1 1 2 1 1 1 2 1 1 2 3 2 6 17 0 5 6 5 14 3 4 9 9 5 18 100 15 48 21 8 9 3 13 4 4 1 1 2 3 1 1 2 2 1 2 2 2 0 1 3 4 5 4 6 3 1 1 2 2 1 1 2 2 2 11 23 19 30 8 4 3 5 11 4 4 4 2 2 1 1 3 5 4 2 2 8 5 10 3 2 1 1 3 24 84 21 3 3 2 1 2 1 1 7 1 1 1 1 2 2 3 5 6 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 3 2 1 2 3 2 2 2 4 4 3 6 8 11 14 17 10 2 1 2 4 3 0 73 71 6 5 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 d 1H J 38 | 80 79 m 2H | 25 23 tq 2H J 94 113 | 11 10 tt 3H J 37 95 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(NC(=N)N)ccc1N1C[C@@H]2C[C@H]1CN2C | ir: 1 1 1 2 1 3 3 3 2 21 19 15 11 5 5 6 11 16 6 5 2 4 9 7 7 1 2 1 4 1 2 2 0 1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 6 8 6 9 3 2 6 4 2 1 2 2 6 2 1 2 1 1 4 2 2 2 2 0 1 1 2 4 2 2 1 1 3 3 1 3 5 2 2 1 8 4 1 1 1 1 1 1 5 6 4 3 1 2 2 7 4 1 3 1 1 2 10 12 2 2 3 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 5 0 1 2 5 4 1 1 15 2 1 1 0 1 1 1 1 4 3 3 0 9 15 70 14 3 1 2 2 2 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 1 0 2 4 2 4 5 3 2 1 21 48 2 2 4 7 4 1 7 15 11 20 100 0 2 3 1 2 2 2 5 8 5 2 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 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 0 0 0 0 0 0 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 m 1H | 72 71 dd 1H J 21 83 | 72 71 s 1H | 67 66 m 2H | 56 56 s 2H | 39 39 dtd 1H J 9 19 29 | 37 37 dd 1H J 11 103 | 35 35 dd 1H J 31 103 | 31 30 m 1H | 30 30 dtt 1H J 14 25 37 | 29 28 dd 1H J 27 101 | 23 23 d 3H J 14 | 23 22 s 3H | 22 21 dt 1H J 22 112 | 20 19 dt 1H J 21 112 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(C(C)=NOCCO)cc1 | ir: 3 3 9 7 4 3 6 12 12 5 11 5 7 6 3 5 4 2 1 2 0 1 1 1 4 1 0 1 1 0 0 1 2 3 2 1 1 1 1 1 0 1 0 1 0 0 2 3 2 4 2 7 7 12 22 14 15 9 3 3 1 1 4 2 1 2 2 3 4 9 3 1 2 2 4 2 1 2 1 1 1 1 1 1 3 12 11 14 14 20 13 10 7 16 13 3 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 3 5 3 4 2 2 3 1 3 3 1 1 1 1 2 0 2 4 16 17 2 1 1 1 0 0 0 1 1 1 6 7 1 0 0 1 1 5 11 7 2 2 4 1 0 0 1 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 2 6 6 4 3 13 12 2 4 3 1 5 100 37 9 2 2 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: 77 76 m 2H | 69 69 m 2H | 42 41 m 2H | 41 40 m 4H | 30 29 t 1H J 56 | 24 23 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. |
COC(=O)CC1CCCC(O)C1 | ir: 23 9 14 8 23 9 6 11 6 9 3 5 6 8 1 6 3 2 1 5 4 1 2 6 6 2 8 12 5 2 4 4 3 2 1 4 6 3 4 7 5 3 3 7 7 2 5 4 3 2 3 5 4 3 2 3 7 2 5 5 3 1 8 13 6 11 9 11 6 3 7 9 6 3 7 10 8 6 10 8 10 4 15 33 16 33 45 36 87 17 9 15 11 11 15 16 10 4 10 8 15 9 10 11 12 10 28 26 41 15 14 17 8 16 14 14 5 3 6 16 30 12 9 6 10 2 13 5 11 12 13 7 5 3 2 4 10 12 5 6 3 4 8 41 100 17 5 7 2 2 2 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 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 0 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 4 3 2 4 4 5 8 11 17 9 8 4 12 13 5 4 28 24 7 8 5 3 5 3 7 3 39 31 24 6 4 3 2 2 3 3 2 2 2 2 1 1 3 3 2 4 3 3 3 3 3 3 2 1 3 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 38 37 m 1H | 37 36 s 2H | 29 29 d 1H J 51 | 25 24 dd 1H J 74 162 | 22 21 m 2H | 19 18 ddd 1H J 65 80 141 | 18 14 m 6H | 14 13 ddt 1H J 60 84 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2c(cc(C=O)c3ccccc32)s1 | ir: 1 5 4 9 7 3 2 1 2 2 2 2 4 7 10 56 59 17 21 8 9 15 11 2 1 3 4 8 13 15 3 1 1 4 4 3 6 8 2 2 8 6 29 31 22 6 10 9 5 3 4 3 2 2 1 0 21 9 14 4 15 4 8 6 2 1 2 3 2 4 1 1 4 3 3 14 1 2 4 25 15 8 2 4 1 1 1 1 0 1 2 2 1 0 1 1 1 1 1 2 1 7 2 2 2 25 26 7 2 21 2 2 3 2 28 6 1 2 3 2 2 5 17 21 13 42 5 11 44 2 1 1 0 1 5 9 4 5 3 2 2 2 11 31 33 4 22 100 46 24 3 6 4 22 3 1 1 1 5 7 2 1 1 1 0 0 1 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 1 0 1 1 0 1 2 3 1 8 9 40 70 45 86 29 10 4 0 2 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 m 1H | 85 85 s 1H | 81 81 m 1H | 79 79 s 1H | 75 75 m 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1cc(NC2CCOCC2)c2[nH]c(C3=N[C@H](CCI)CS3)cc2c1 | ir: 5 10 2 8 2 9 9 9 7 12 35 45 33 17 6 8 8 14 19 24 9 11 13 8 6 5 2 3 1 6 9 3 8 5 2 3 3 4 9 3 2 3 3 1 3 2 2 2 3 9 6 3 1 3 1 2 1 4 4 6 2 3 2 2 3 12 27 17 6 2 3 3 10 13 6 6 8 3 2 2 2 7 8 3 3 2 2 2 1 2 6 1 3 1 2 1 1 3 6 5 28 12 4 7 5 5 15 17 13 5 6 8 2 11 8 5 4 3 6 3 2 4 5 11 9 18 2 7 5 4 2 8 17 6 1 3 4 5 18 92 25 23 45 12 6 6 1 1 1 2 2 1 1 1 1 1 1 1 14 4 13 9 22 9 1 0 1 1 1 0 0 1 0 0 1 1 1 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 1 0 0 0 0 1 0 1 0 0 0 1 1 0 1 0 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 3 2 9 3 1 3 4 4 0 3 20 23 7 9 30 26 34 14 3 3 3 2 0 1 2 1 1 2 2 2 1 1 3 1 4 8 13 10 24 100 39 39 49 24 10 2 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 100 s 1H | 74 74 t 1H J 22 | 72 72 d 1H J 22 | 67 67 d 1H J 20 | 51 50 d 1H J 71 | 44 44 tdd 1H J 31 49 68 | 41 40 dp 1H J 49 73 | 38 37 ddd 2H J 29 57 119 | 35 34 m 3H | 34 32 m 2H | 32 32 dt 1H J 53 105 | 23 22 m 1H | 20 19 m 3H | 18 17 dddd 2H J 29 49 57 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(-c2ccc(O)cc2)sc(C=NO)c1-c1cccc(O)c1 | ir: 6 4 6 3 2 4 3 6 4 6 4 3 3 4 5 2 2 2 2 1 0 2 2 1 1 1 1 1 0 2 1 1 3 2 1 1 1 2 1 0 0 1 1 1 1 3 5 7 9 3 1 2 2 4 9 24 12 4 3 2 2 2 3 2 1 2 2 5 6 5 2 2 5 3 7 6 8 10 7 11 27 10 6 9 18 3 5 5 6 2 2 1 4 2 2 5 7 7 5 8 3 3 3 2 1 2 3 1 2 2 2 1 1 1 0 1 2 2 1 4 3 3 2 1 2 1 1 3 5 2 1 2 1 0 0 1 1 0 0 1 3 5 1 1 1 0 0 2 8 3 2 5 10 3 1 5 1 0 1 1 1 1 4 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 1 1 0 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 10 9 9 2 1 2 4 2 20 100 10 9 2 1 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 0 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 1 0 0 1; 1HNMR: 96 96 s 1H | 82 82 s 1H | 75 75 m 2H | 73 73 dd 1H J 76 83 | 73 73 s 1H | 71 70 ddd 1H J 13 22 77 | 69 68 m 3H | 68 68 t 1H J 22 | 58 57 s 1H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2CCN(C(=O)Cc3cnn(C)c3)[C@@H](Cc3ccccc3)C2)cc1OC1CCC1 | ir: 10 8 6 10 12 8 8 11 19 7 8 13 15 10 6 9 8 6 5 9 15 12 6 10 13 10 6 7 8 9 11 15 13 4 5 9 11 6 9 21 55 12 7 9 8 5 5 9 8 5 6 12 11 26 46 11 11 0 10 15 7 12 14 20 12 26 11 17 14 35 21 10 7 7 11 7 7 6 13 8 6 5 7 8 5 11 13 7 8 39 27 11 6 8 9 11 19 16 21 23 5 17 21 10 12 9 10 7 4 17 24 13 5 9 9 7 6 7 12 8 5 13 16 10 8 13 8 10 11 15 20 11 14 14 18 37 10 14 14 8 5 11 20 23 41 16 28 53 38 14 18 24 15 10 14 12 8 7 5 3 4 6 5 8 10 6 5 3 4 6 4 2 4 6 4 2 5 6 4 2 4 6 4 2 4 6 4 3 5 6 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 2 3 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 5 6 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 6 5 3 4 6 5 4 5 7 5 4 6 10 10 6 13 12 10 6 11 11 33 44 49 100 80 11 11 21 13 8 7 6 5 4 5 5 4 3 5 5 4 3 5 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 2 4 6 4 2 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 74 74 q 1H J 7 | 73 73 m 3H | 73 72 m 1H | 72 72 m 2H | 68 67 d 1H J 89 | 66 66 dd 1H J 22 88 | 64 63 d 1H J 22 | 47 46 m 1H | 41 40 tdd 1H J 35 62 88 | 39 38 d 6H J 24 | 38 38 dd 1H J 35 113 | 38 37 ddd 1H J 43 62 115 | 37 36 ddd 1H J 42 63 115 | 36 35 dd 1H J 62 112 | 35 34 m 2H | 34 33 m 2H | 30 30 ddt 1H J 8 86 128 | 28 27 ddt 1H J 9 87 129 | 21 20 m 2H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(NC(=O)NCCC#N)sc1-c1ccc(S(C)(=O)=O)c(F)c1 | ir: 3 2 2 3 3 6 4 3 5 4 5 5 4 2 2 3 3 6 9 4 1 1 2 6 19 5 5 1 1 1 1 3 2 2 5 2 7 5 11 5 18 40 13 6 4 3 5 3 2 2 2 1 2 5 13 21 5 7 2 1 4 2 2 5 10 35 14 2 5 3 1 1 1 2 1 1 5 3 1 1 4 4 5 11 34 9 3 2 9 3 3 8 7 3 2 1 2 2 4 5 2 5 2 2 3 6 13 8 3 3 2 3 6 3 8 5 3 1 2 5 7 9 2 2 10 2 3 6 2 4 1 2 2 1 1 2 2 1 1 2 15 3 7 2 2 1 2 4 6 5 62 20 6 8 3 2 1 0 1 3 1 14 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 16 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 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 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 3 2 3 3 2 0 2 3 2 2 2 5 4 9 12 8 9 26 5 4 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 3 3 4 9 15 100 15 10 14 10 6 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 95 95 s 1H | 80 79 dd 1H J 47 93 | 78 77 dd 1H J 22 93 | 76 75 t 1H J 33 | 74 74 dd 1H J 22 121 | 34 34 td 2H J 32 48 | 33 32 s 3H | 27 26 t 2H J 48 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1 | ir: 1 1 1 5 8 4 2 2 4 2 1 3 3 10 9 4 2 8 18 12 18 45 12 8 4 6 4 3 2 1 2 3 2 2 1 1 1 1 2 2 3 2 1 1 2 1 1 1 2 1 1 7 5 4 16 25 17 10 2 4 28 14 11 3 2 1 3 3 11 17 3 4 4 5 20 73 60 10 14 19 6 2 12 15 7 1 4 3 3 3 2 2 3 4 4 12 4 6 1 1 0 1 1 1 1 1 1 3 7 2 1 1 4 4 2 2 3 3 1 3 2 11 7 9 8 6 7 3 2 2 4 4 5 14 22 10 3 3 2 2 1 4 11 17 12 9 4 6 20 5 4 1 6 7 1 1 0 0 0 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 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 1 1 1 1 1 1 1 1 1 3 1 1 2 1 1 2 9 6 3 21 23 12 4 2 2 2 0 3 8 45 100 14 4 7 6 12 18 20 6 1 0 3 9 14 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; 1HNMR: 80 79 d 2H J 66 | 78 77 s 1H | 72 71 dt 2H J 9 88 | 71 70 m 2H | 40 39 tt 1H J 51 66 | 32 31 ddt 1H J 8 51 146 | 29 28 ddt 1H J 9 52 147 | 26 25 t 2H J 69 | 18 16 dtd 2H J 68 77 147 | 10 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(N)cc(C)c1Oc1cc(Cl)ncn1 | ir: 23 44 35 22 19 18 13 9 6 8 6 9 8 8 10 6 6 12 11 8 7 5 7 9 10 7 6 7 6 6 6 7 8 11 37 39 24 28 7 5 6 6 7 7 6 5 5 6 6 5 5 6 5 6 8 7 6 6 5 6 6 6 9 12 25 57 22 8 13 12 20 20 7 6 6 6 6 6 5 9 48 39 7 11 6 15 7 5 5 6 6 10 8 6 8 6 5 5 31 6 5 5 5 5 6 26 7 10 7 7 11 6 4 6 8 6 5 6 6 5 4 5 6 5 4 7 8 6 5 6 10 21 6 7 7 6 6 7 17 0 35 1 3 7 8 5 5 6 6 7 7 4 9 9 19 49 32 23 12 15 6 7 12 41 7 3 5 7 5 4 5 6 5 4 5 7 5 4 5 6 5 5 5 6 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 5 5 5 5 5 5 6 6 5 6 6 5 5 5 6 5 6 6 6 7 5 7 7 9 7 23 36 18 17 10 5 6 6 5 5 5 5 5 6 5 5 6 7 5 17 94 2 7 7 5 4 6 7 4 5 12 61 100 8 5 5 6 5 5 5 5 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 5 5 5 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 83 83 d 1H J 15 | 66 65 d 1H J 15 | 64 64 s 2H | 44 43 s 2H | 20 20 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccccc1C(F)(F)F | ir: 4 11 3 3 1 4 4 3 5 4 5 3 5 4 3 4 2 9 6 6 2 3 4 6 4 2 5 2 2 3 3 3 4 5 19 7 4 3 3 0 2 5 65 10 4 6 6 7 3 2 1 0 1 2 2 0 2 3 2 1 1 2 1 1 1 4 17 4 7 12 1 1 3 13 7 1 3 2 1 1 2 2 1 5 2 2 2 2 3 5 2 1 2 2 1 1 30 25 19 29 31 5 5 2 1 2 2 2 2 15 1 2 4 4 19 73 7 3 0 2 2 1 1 1 3 3 20 11 6 3 1 1 1 2 14 3 2 5 17 3 3 0 2 7 11 2 4 4 6 2 14 33 9 8 2 2 3 2 1 1 5 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 5 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 2 2 2 6 12 2 100 44 25 3 1 2 2 2 2 2 2 1 2 2 2 1 2 2 4 46 6 2 3 1 2 2 1 2 5 7 50 14 7 5 2 1 1 2 2 0 2 2 2 1 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 79 dd 1H J 12 69 | 78 78 q 2H J 10 | 77 76 ddd 1H J 12 65 104 | 76 75 dp 1H J 13 105 | 75 75 td 1H J 13 66 | 49 48 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)N[C@H]1CCN(C2CC2)C1 | ir: 2 3 1 0 1 1 0 1 1 1 1 1 1 1 0 0 1 0 1 1 2 2 2 3 2 2 3 13 23 8 2 1 1 1 1 1 1 3 2 1 3 3 1 1 1 1 0 1 1 1 1 1 1 2 2 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 3 1 1 1 1 2 2 1 1 2 5 3 1 1 2 6 1 1 1 4 2 3 1 1 5 3 6 2 3 1 1 4 2 2 1 2 7 5 2 1 3 2 1 1 1 1 1 2 2 2 1 2 2 6 3 5 6 6 2 3 1 0 1 1 0 1 1 0 1 2 2 5 8 100 13 3 2 27 19 4 2 0 0 1 1 2 1 1 2 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 8 12 5 8 10 3 1 1 1 2 2 4 3 1 0 0 1 1 1 2 1 1 1 0 1 1 0 0 1 3 9 49 30 2 4 3 3 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 45 44 m 2H | 29 29 ddd 1H J 55 73 126 | 28 28 m 1H | 28 27 dddd 1H J 17 54 71 126 | 26 26 dd 1H J 34 116 | 24 23 p 1H J 55 | 21 20 m 1H | 18 17 dddd 1H J 42 54 72 127 | 14 14 s 8H | 11 10 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCNc2ccc(Cl)cc21 | ir: 22 5 100 17 10 3 3 3 4 3 4 3 4 11 1 2 3 7 1 3 4 1 1 3 3 2 2 3 4 1 1 3 3 1 5 4 4 2 2 10 9 4 2 3 2 1 2 4 3 17 3 5 5 17 22 5 2 2 3 3 2 1 2 2 6 12 4 11 3 1 2 3 2 1 2 3 3 2 3 3 1 1 2 3 1 1 3 3 1 9 3 5 2 2 3 2 1 2 3 2 0 15 10 16 5 3 3 2 1 2 4 5 1 2 4 2 1 3 3 9 1 4 4 2 2 5 3 2 1 3 3 2 1 2 3 2 2 7 13 12 4 4 3 2 2 3 3 10 54 8 4 2 23 12 6 2 2 3 2 1 2 4 22 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 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 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 3 3 2 2 3 2 1 2 3 2 1 3 5 3 1 2 3 2 2 2 12 6 3 7 10 11 2 2 5 2 2 2 3 2 2 2 2 2 2 2 2 2 2 4 5 4 6 2 34 64 2 5 3 2 2 3 3 1 2 4 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 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 3 2 1 2 3 2 1; 1HNMR: 78 77 d 1H J 25 | 72 72 dd 1H J 25 83 | 69 68 d 1H J 83 | 54 53 t 1H J 40 | 35 35 m 2H | 31 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)C1CCCNC1 | ir: 2 5 5 7 2 6 6 4 18 7 10 5 5 3 4 2 4 5 6 5 5 7 4 6 4 19 19 5 10 12 12 8 14 46 34 21 31 36 42 9 15 20 7 29 8 8 8 5 6 11 11 4 30 52 100 34 17 13 6 9 6 2 9 8 7 4 5 4 7 9 18 17 15 21 13 5 3 11 5 2 3 4 2 2 4 1 1 2 2 2 2 2 4 3 4 6 13 6 11 23 10 4 3 3 4 6 7 9 5 8 16 35 61 16 13 26 44 32 32 10 6 8 7 11 9 14 19 23 46 87 5 15 17 14 20 26 20 7 12 7 8 17 4 5 7 22 16 7 12 20 56 32 54 42 18 6 11 8 4 3 52 4 14 19 4 2 2 4 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 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 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 1 2 1 1 1 2 2 1 1 2 2 1 2 3 2 4 4 4 4 5 3 7 4 7 13 15 14 30 61 38 25 13 9 4 3 4 3 4 3 2 3 3 4 2 5 8 15 25 20 18 18 71 63 10 5 2 3 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 91 90 d 1H J 20 | 88 87 d 1H J 82 | 87 86 dd 1H J 16 48 | 84 83 m 2H | 77 77 dd 1H J 48 84 | 72 72 q 1H J 17 | 33 32 tt 1H J 40 51 | 31 30 ddd 1H J 38 51 134 | 29 27 m 5H | 21 20 m 1H | 19 16 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCc1cc(F)c(F)cc1OC(C)=O | ir: 1 1 1 1 1 2 1 1 1 1 2 2 7 1 2 1 1 3 3 4 2 1 1 0 0 2 1 0 1 1 0 1 1 2 3 1 1 1 2 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2 1 2 8 5 16 21 6 3 3 2 0 1 1 2 2 3 1 0 0 0 0 0 0 0 0 0 1 1 1 8 15 6 3 4 4 0 4 3 9 3 1 1 1 6 2 1 1 1 0 1 1 1 1 2 3 3 2 3 9 4 7 9 4 3 3 7 5 2 1 1 1 0 1 1 1 1 4 6 5 5 17 80 33 5 1 6 2 1 2 12 5 2 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 3 2 1 1 1 1 1 3 5 7 1 6 100 9 2 1 1 1 2 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 ddt 1H J 9 43 121 | 70 69 dd 1H J 43 121 | 53 52 d 2H J 7 | 27 27 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(N2C(=O)C(C)(C)c3nccnc32)CC1 | ir: 3 2 4 16 14 9 10 12 17 17 100 16 7 11 8 1 7 4 3 2 1 1 1 1 1 2 1 1 0 1 1 1 2 2 6 8 21 7 6 18 15 4 3 2 1 1 1 1 0 1 2 0 1 2 4 3 6 4 3 2 2 2 4 5 4 3 1 2 3 3 5 2 5 4 7 1 5 6 1 16 7 2 1 1 4 4 4 40 3 2 4 5 3 8 5 2 2 2 2 5 11 20 13 3 4 4 3 1 3 4 8 15 26 9 11 4 6 13 19 24 30 29 27 16 3 9 8 8 7 11 8 11 6 4 12 6 6 5 13 7 8 1 2 1 2 1 11 20 23 33 96 62 8 5 2 1 5 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 0 1 1 1 1 0 5 8 3 3 2 3 4 5 3 1 5 4 7 16 39 1 4 2 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 35 | 81 80 d 1H J 37 | 46 46 p 1H J 59 | 38 37 ddd 2H J 54 81 123 | 34 33 ddd 2H J 53 81 123 | 23 23 ddt 2H J 55 81 121 | 21 20 ddt 2H J 56 81 121 | 16 16 s 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)C1(Cc2ccccc2)CC1 | ir: 5 4 9 32 12 6 2 3 2 1 1 1 7 17 10 3 1 1 0 1 0 1 1 2 5 2 1 1 2 0 5 11 3 2 1 1 1 2 14 5 4 3 6 7 2 2 2 1 2 2 1 1 1 1 1 0 1 0 1 0 0 1 1 2 2 35 7 6 18 16 2 3 2 6 10 16 15 5 5 12 12 6 22 24 27 24 44 48 50 36 35 18 7 11 4 3 3 4 7 5 3 3 6 5 4 2 4 6 7 3 2 4 5 1 6 7 26 46 83 23 13 10 5 4 3 2 1 1 2 1 1 2 2 1 2 3 4 1 0 1 2 2 4 3 9 5 4 2 2 4 2 3 6 3 2 1 1 0 0 1 2 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 0 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 1 1 1 1 3 3 2 2 2 4 5 2 8 34 18 9 8 9 5 2 2 2 1 2 1 0 1 2 1 2 4 13 86 30 8 11 7 64 100 27 4 7 2 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 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; 1HNMR: 74 74 s 2H | 74 73 m 2H | 73 72 ddq 3H J 11 67 76 | 30 30 d 2H J 9 | 21 20 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. |
CO[C@@H](Cc1ccc(OCCOc2cccc(-c3ccccc3)c2)cc1)C(=O)O | ir: 1 1 2 2 2 10 3 4 3 2 3 2 3 4 12 6 7 9 6 6 10 55 22 16 3 2 4 1 3 2 16 4 2 1 2 1 1 3 5 3 25 55 6 4 5 2 1 8 8 8 5 6 2 3 7 18 39 1 1 2 2 3 6 2 2 4 10 4 8 34 4 10 3 8 5 2 3 3 11 21 14 1 3 3 1 2 3 11 6 2 1 1 1 1 3 1 2 2 3 3 1 1 1 1 1 1 1 3 5 3 2 2 3 2 2 1 3 8 6 8 4 3 2 3 2 4 3 5 2 3 3 2 1 2 2 9 1 2 1 2 18 9 5 15 14 20 12 7 38 7 4 6 6 3 7 2 2 3 2 0 1 1 1 2 1 1 1 1 1 1 1 0 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 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 2 1 4 3 4 6 9 12 13 72 43 5 3 2 5 4 2 3 100 61 4 3 2 1 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 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 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; 1HNMR: 92 91 s 1H | 76 75 m 2H | 75 74 m 3H | 74 73 m 2H | 72 71 dt 2H J 9 90 | 71 70 t 1H J 22 | 69 68 ddd 1H J 13 22 79 | 68 68 m 2H | 45 44 t 2H J 49 | 44 43 t 2H J 48 | 40 40 tq 1H J 16 71 | 34 34 d 3H J 15 | 31 31 ddt 1H J 9 71 141 | 29 28 ddt 1H J 9 71 140 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)[S@](=O)/N=C/CCc1ccc(Cl)c(Cl)c1 | ir: 6 5 4 10 10 8 4 4 2 3 2 2 3 2 1 3 2 5 7 9 6 6 9 6 14 5 10 16 3 4 2 3 2 4 3 5 3 1 2 3 4 14 21 21 22 3 6 7 12 11 13 4 12 46 45 39 13 5 4 4 2 18 6 5 2 9 40 28 18 4 6 2 2 6 6 14 14 15 8 6 5 6 4 2 1 2 2 2 2 3 8 13 9 6 6 5 2 8 11 5 3 2 2 2 1 1 3 3 8 14 29 14 10 6 9 21 11 6 12 7 24 12 8 5 8 5 5 4 7 5 7 4 3 3 1 1 4 19 4 1 1 2 2 2 2 4 3 12 24 2 7 9 22 43 11 17 15 3 2 1 9 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 3 3 5 3 4 4 7 3 2 3 2 11 18 37 29 29 100 35 6 7 7 3 2 2 4 2 0 2 2 1 0 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 74 tt 1H J 9 63 | 73 73 d 1H J 81 | 71 71 dt 1H J 8 20 | 70 69 ddt 1H J 8 20 82 | 29 28 ddp 2H J 9 74 83 | 28 27 tdd 2H J 10 63 75 | 13 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC1CN(Cc2ccccc2)CC1c1cccc(Cl)c1 | ir: 6 6 9 6 6 6 6 7 8 6 6 6 5 6 6 6 6 6 6 8 7 6 6 8 6 6 6 8 7 6 11 20 18 8 7 7 7 6 6 15 28 7 8 11 13 33 30 68 19 13 17 13 18 10 8 6 6 6 6 6 7 8 8 13 6 7 9 8 14 11 7 7 6 6 13 10 14 18 15 10 30 8 10 8 9 7 9 20 10 16 6 6 8 8 7 7 9 9 9 7 6 9 16 8 7 9 6 7 6 6 7 8 39 9 18 15 18 8 10 13 11 7 8 10 9 7 6 7 5 10 9 12 13 21 21 20 9 6 7 8 36 11 9 27 9 8 13 6 6 6 6 9 8 8 44 7 6 6 6 6 8 6 6 6 6 5 6 6 6 5 5 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 7 6 6 7 7 6 6 7 8 7 6 16 15 15 54 25 18 10 8 8 7 7 8 7 9 6 6 6 7 5 5 8 10 0 100 10 6 8 10 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 6 5 5 6 5 5 5 5 5 5 5 6 6 6; 1HNMR: 73 72 m 7H | 72 71 m 2H | 36 35 m 2H | 34 33 ddtd 1H J 14 26 49 60 | 32 31 dd 1H J 27 123 | 30 29 m 2H | 29 29 m 2H | 27 26 dd 1H J 25 116 | 24 24 dd 3H J 15 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1 | ir: 8 9 16 9 1 7 8 10 7 9 8 7 8 5 3 3 9 6 7 6 5 4 4 4 4 4 5 2 2 5 8 3 2 8 26 9 7 35 72 41 14 5 6 9 5 5 14 15 12 6 39 2 3 2 2 4 4 2 3 2 1 1 3 5 2 1 1 2 1 4 4 3 9 2 1 5 2 2 3 4 2 2 1 1 5 1 1 1 1 1 2 3 2 4 2 2 1 5 11 3 2 1 2 7 7 3 4 2 9 35 4 9 21 6 6 6 2 3 2 6 8 10 9 14 17 9 28 9 6 2 3 8 2 2 2 6 6 2 5 37 51 100 20 19 98 13 22 30 7 58 11 42 20 5 3 9 60 52 20 10 4 3 2 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 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 1 1 1 2 1 1 1 2 2 1 2 3 2 2 2 4 4 4 7 15 27 77 40 5 2 1 2 2 1 1 2 4 2 1 4 3 2 1 3 3 6 8 24 41 91 35 29 8 17 8 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 87 86 dq 1H J 10 21 | 85 84 ddd 1H J 14 21 42 | 80 79 dd 1H J 16 53 | 78 77 dtt 1H J 8 18 77 | 77 77 dd 1H J 17 61 | 73 72 ddd 2H J 48 69 87 | 68 67 t 1H J 61 | 65 65 s 1H | 65 64 t 1H J 34 | 50 49 dt 2H J 9 61 | 35 34 qd 2H J 34 56 | 13 12 t 3H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1nc(CBr)cs1)N(C1CCCCC1)C1CCCCC1 | ir: 1 1 1 1 0 1 4 5 5 6 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 6 4 4 15 21 23 29 12 24 15 9 5 2 2 2 3 1 1 2 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 1 1 0 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 6 4 7 3 6 5 8 4 2 3 2 1 2 3 1 2 2 4 7 3 2 2 1 1 1 1 1 6 2 1 1 1 1 1 1 1 1 16 2 1 1 3 6 5 100 58 4 5 4 3 2 1 1 1 1 1 1 1 0 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 2 2 1 3 6 2 1 2 2 3 2 16 6 2 1 2 4 17 3 1 0 1 1 1 1 1 1 1 1 1 1 5 4 2 4 6 6 7 8 5 10 14 22 4 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 96 95 s 1H | 68 68 d 1H J 10 | 44 43 d 2H J 9 | 33 32 m 2H | 20 18 dddd 4H J 44 72 120 141 | 17 16 m 8H | 15 14 dddd 8H J 20 38 60 91 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2cc(C3=NCCS3)[nH]c2c1NS(=O)(=O)c1cccs1 | ir: 12 11 5 18 10 8 13 4 8 21 30 47 56 37 53 23 10 11 30 26 42 14 21 16 26 6 9 9 15 20 15 11 21 10 7 7 7 14 26 42 86 24 27 56 16 8 5 5 11 13 3 11 8 13 40 21 4 0 3 5 3 3 19 24 10 2 6 32 11 19 7 6 2 1 3 6 10 3 5 6 14 33 79 10 2 6 33 27 8 5 3 3 2 6 6 4 3 7 10 37 3 6 10 70 2 4 10 5 23 49 17 48 9 10 11 11 5 7 32 43 28 34 10 8 9 8 8 8 6 16 53 70 14 3 5 3 5 7 100 4 8 6 5 2 4 50 34 5 3 4 13 4 2 4 4 19 2 3 2 7 14 8 6 0 2 3 2 0 2 4 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 3 1 1 4 2 2 2 4 3 3 4 6 4 4 6 5 4 2 4 9 19 7 11 26 30 27 64 10 5 4 3 3 3 1 3 4 2 1 3 4 2 4 5 7 7 43 10 17 24 71 99 91 61 14 10 6 6 10 3 2 1 2 2 2 2 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 3 2 1 1 3 2 0; 1HNMR: 94 94 s 1H | 84 84 s 1H | 76 76 dd 1H J 18 70 | 74 74 dd 1H J 17 51 | 73 72 m 3H | 72 71 dd 1H J 49 70 | 41 40 m 2H | 36 36 dd 2H J 43 51 | 24 24 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CC[C@@H](Oc2cccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc23)CC1 | ir: 1 1 1 1 0 0 1 1 1 1 4 3 2 2 3 1 2 4 3 4 4 13 35 14 7 3 2 3 1 1 0 1 2 0 0 0 1 0 2 2 1 0 1 3 3 1 1 1 1 6 7 1 1 1 1 1 2 10 1 1 2 1 0 2 1 1 2 0 0 0 1 1 1 1 1 3 4 7 13 17 7 16 5 1 2 0 1 1 2 3 1 1 0 4 16 4 2 2 1 1 1 1 1 1 1 3 2 3 3 3 4 2 1 3 3 3 2 2 7 4 7 4 1 5 2 2 1 0 2 2 2 2 3 2 3 1 1 0 2 2 1 3 3 6 18 5 2 4 2 3 1 1 2 0 1 0 1 2 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 2 2 1 1 1 3 2 2 2 3 14 4 5 10 14 4 2 1 1 0 3 2 6 100 8 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 d 1H J 86 | 75 75 dd 1H J 21 75 | 75 74 m 1H | 74 74 t 1H J 80 | 72 72 ddt 1H J 9 19 87 | 70 69 dd 1H J 6 82 | 46 45 m 1H | 39 39 dt 1H J 10 122 | 37 37 dd 1H J 10 122 | 31 30 tt 2H J 54 64 | 27 26 p 1H J 72 | 23 22 dt 2H J 69 126 | 20 18 m 7H | 18 16 m 8H | 15 14 m 1H | 14 13 m 3H | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCCOc1cccc(CN2CCC(O)CC2)c1 | ir: 15 7 5 4 2 11 5 2 4 2 6 3 8 4 2 5 7 1 3 2 2 4 4 2 1 3 5 2 10 7 5 4 5 4 3 3 4 7 4 2 4 11 21 4 15 18 12 98 19 80 18 16 23 4 16 14 8 7 6 8 13 4 8 38 8 12 26 19 21 17 15 42 58 53 70 18 13 10 17 53 62 40 30 25 77 80 50 22 40 9 19 6 6 8 4 6 4 4 5 7 3 10 8 3 4 4 5 7 11 4 3 3 3 5 6 5 1 4 4 7 6 16 17 11 14 11 11 5 4 17 27 36 46 39 54 82 62 15 7 8 19 17 3 6 5 2 2 2 1 1 2 6 11 3 7 26 5 3 2 1 7 5 2 1 1 1 1 2 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 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 0 1 1 1 0 0 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 0 1 1 1 1 1 1 2 1 1 3 2 1 2 2 2 2 3 8 6 7 6 4 3 5 3 6 6 7 17 11 25 48 44 10 4 5 4 7 26 100 27 12 24 24 34 32 72 30 37 40 12 18 56 58 69 24 15 10 6 4 6 3 5 1 3 2 0 1 4 2 0 1 2 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 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; 1HNMR: 73 72 t 1H J 82 | 71 71 ddq 1H J 10 20 82 | 69 69 ddd 1H J 13 22 81 | 68 68 tt 1H J 9 22 | 41 40 t 2H J 57 | 38 37 h 1H J 49 | 36 35 d 2H J 9 | 32 32 tt 2H J 56 64 | 31 31 d 1H J 49 | 28 27 ddd 2H J 59 87 121 | 26 25 ddd 2H J 59 87 121 | 22 21 t 2H J 64 | 21 20 m 4H | 19 18 dddd 2H J 49 59 86 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1c(F)ccc(C=O)c1OS(=O)(=O)C(F)(F)F | ir: 6 9 10 15 33 17 19 12 10 68 30 33 8 9 14 3 3 1 5 2 4 6 4 3 11 12 1 4 12 6 11 6 5 7 1 2 2 6 7 7 9 15 4 3 2 2 2 4 3 35 17 10 14 93 86 6 3 0 2 4 3 0 2 4 3 1 4 6 6 36 100 10 10 7 7 85 55 23 5 5 3 2 2 3 17 79 18 6 7 32 3 1 1 1 2 2 8 28 29 2 4 3 1 2 4 36 12 3 3 4 54 17 3 5 11 10 6 4 4 4 1 2 1 2 2 2 2 3 2 5 24 4 2 2 2 1 2 7 8 29 20 1 1 1 1 3 10 1 1 1 1 3 1 2 2 64 6 3 2 0 23 39 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 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 0 1 1 1 0 1 1 1 1 1 1 1 1 3 4 2 1 1 3 2 2 3 3 3 5 3 21 18 5 9 65 17 20 4 2 2 1 2 2 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 77 dd 1H J 40 86 | 72 72 dd 1H J 87 101 | 42 42 q 2H J 63 | 15 14 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3CCC[C@@H]3C(N)=O)cc2)CC1 | ir: 5 7 0 7 9 5 7 2 2 2 6 7 12 5 13 9 9 7 25 19 39 15 3 4 3 1 1 3 3 4 5 8 17 29 54 6 20 26 9 12 4 10 80 83 18 8 2 2 2 2 1 1 1 4 1 29 21 36 10 10 7 8 7 8 3 7 2 1 6 12 3 16 5 3 6 7 11 5 2 3 2 7 11 37 14 4 1 3 11 2 1 1 3 5 8 3 1 3 7 11 5 3 2 3 6 4 1 15 11 11 26 30 7 5 7 7 8 12 7 9 8 2 2 10 3 3 2 3 14 28 9 5 5 2 3 2 8 14 3 4 11 9 9 2 26 72 17 23 14 11 14 2 35 2 1 8 14 38 10 4 1 0 1 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 2 2 6 4 5 6 5 5 7 4 5 2 17 40 13 20 100 65 12 3 4 1 1 2 1 1 0 1 1 1 1 0 0 1 10 1 1 0 0 0 0 1 1 1 1 1 9 31 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 1H | 76 76 m 2H | 76 75 ddd 1H J 26 61 77 | 75 74 m 2H | 70 69 m 2H | 66 66 s 2H | 44 44 ddt 1H J 18 34 52 | 40 40 d 2H J 51 | 37 37 m 1H | 36 36 m 1H | 30 28 m 6H | 23 22 m 1H | 21 20 tt 1H J 51 60 | 20 18 m 6H | 17 16 m 2H | 16 16 s 3H | 16 16 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 | ir: 4 8 25 12 3 8 17 4 1 7 9 2 1 2 2 3 4 15 27 4 0 3 4 1 1 3 4 1 1 3 4 1 16 5 14 10 4 14 4 7 7 6 4 10 1 4 13 8 2 3 5 1 1 4 4 7 20 11 5 12 2 6 2 1 8 4 4 9 8 28 8 5 5 2 2 3 2 3 10 20 69 63 10 20 6 11 3 11 43 100 23 7 6 6 4 2 2 3 4 12 11 5 6 16 12 10 11 6 4 3 7 14 3 5 3 6 18 21 7 12 18 16 13 10 13 3 5 5 4 4 6 11 4 6 6 41 10 5 4 2 2 1 2 2 4 11 16 15 9 8 20 6 8 7 6 20 6 2 12 6 2 2 8 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 5 2 1 0 1 2 0 0 1 1 1 0 1 1 0 0 2 1 1 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 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 2 1 0 1 3 5 4 1 3 2 2 3 4 2 1 3 2 6 9 17 30 19 80 62 12 4 4 2 2 2 1 1 1 1 1 1 2 1 1 2 2 2 1 2 3 3 2 7 25 13 5 4 7 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 83 d 1H J 70 | 82 81 d 1H J 84 | 80 79 m 3H | 79 79 d 1H J 22 | 77 77 dd 1H J 22 70 | 38 37 m 4H | 32 32 m 4H | 29 29 s 3H | 17 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1CCCC(C(=O)O)=Cc2cc(Br)ccc21 | ir: 1 1 2 3 1 1 2 1 0 7 6 1 2 2 1 2 3 3 2 2 5 7 100 31 8 2 2 1 2 2 1 3 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 5 4 1 2 2 1 1 1 1 1 1 4 3 1 1 5 3 1 1 1 1 5 22 44 3 7 10 1 2 5 1 1 4 2 11 1 2 2 1 2 1 4 1 1 1 2 2 4 2 1 1 1 1 1 1 4 4 1 1 1 1 2 2 2 4 6 2 1 1 1 3 5 6 2 2 1 1 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 3 1 37 4 3 2 6 2 1 1 1 1 1 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 5 4 5 3 14 6 1 1 1 1 1 1 1 11 10 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 t 1H J 9 | 74 74 m 2H | 68 67 d 1H J 84 | 33 33 dt 4H J 63 92 | 25 25 td 2H J 9 81 | 19 18 tt 2H J 62 81 | 17 16 qt 2H J 65 77 | 10 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C(=O)c1occc1N | ir: 3 4 3 2 1 1 3 4 1 1 2 2 1 3 12 24 13 9 6 3 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 0 0 1 0 1 1 1 1 1 3 10 5 1 1 1 1 1 1 0 0 0 0 1 0 1 1 2 1 1 1 0 0 0 0 0 0 1 1 1 2 2 3 3 4 9 4 4 7 2 1 0 1 1 0 1 1 1 2 2 1 1 1 1 1 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 2 2 4 2 8 3 2 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 1 2 7 2 1 2 3 1 1 0 0 2 5 18 31 1 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 1 1 1 2 4 3 2 1 1 1 1 6 1 2 1 0 1 0 1 0 0 0 1 0 1 1 38 20 0 0 1 0 0 2 1 1 0 3 100 43 10 5 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 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; 1HNMR: 75 75 d 1H J 14 | 63 63 d 1H J 14 | 55 55 s 2H | 12 12 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC2CN(c3ccc4c(c3)Cc3ccccc3-4)CC2C1 | ir: 3 2 5 8 18 7 11 5 5 15 35 11 2 2 2 1 1 2 1 1 1 1 2 2 1 2 3 1 1 1 1 2 1 1 1 1 2 3 3 4 2 12 55 49 3 4 1 1 1 2 2 1 4 18 10 3 2 1 3 2 1 3 4 3 3 2 2 2 6 15 3 7 41 2 2 3 2 3 1 1 1 2 2 5 14 2 3 3 3 3 2 3 3 8 14 17 9 4 4 6 4 6 9 11 23 10 5 3 4 2 3 2 3 6 12 11 10 5 7 4 3 3 4 3 3 6 5 4 8 9 4 11 10 14 12 3 17 6 8 4 5 58 1 2 2 0 1 4 4 2 50 100 2 6 8 2 1 3 2 1 1 1 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 3 4 3 2 3 8 6 5 7 36 12 14 54 24 10 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 m 2H | 76 76 m 1H | 74 73 td 1H J 12 75 | 73 72 td 1H J 13 74 | 69 69 dd 1H J 21 80 | 68 67 m 1H | 40 40 q 1H J 9 | 40 39 q 1H J 9 | 38 38 m 2H | 37 36 dt 2H J 12 114 | 37 36 m 2H | 35 34 m 2H | 25 24 dq 2H J 12 26 | 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)Cn1c2c(c3cccc(Br)c31)CC(N)CC2 | ir: 3 1 1 1 1 1 1 1 2 2 1 1 1 2 1 0 0 0 1 1 1 1 1 2 2 1 0 0 2 2 1 1 1 0 1 1 5 1 1 1 1 0 1 1 1 2 7 12 2 0 1 2 2 2 4 9 40 59 16 5 1 1 3 1 5 4 1 1 1 1 1 0 2 5 7 9 17 5 1 1 1 3 6 1 2 0 0 1 1 0 1 2 2 1 2 2 1 1 5 2 2 1 1 1 1 2 2 1 1 1 1 3 2 2 3 3 1 2 3 3 4 4 4 3 2 2 2 4 6 9 13 6 3 5 19 36 10 12 3 3 2 2 2 10 13 2 2 2 1 1 0 0 0 0 0 0 6 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 3 3 2 2 2 1 1 1 6 9 12 7 10 11 3 1 1 1 1 0 0 1 1 1 1 6 18 15 5 3 3 1 1 4 100 55 2 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 75 75 dd 1H J 11 73 | 75 74 dd 1H J 11 71 | 72 71 t 1H J 71 | 50 49 s 2H | 43 42 q 2H J 65 | 32 31 m 2H | 30 29 ddd 1H J 57 83 154 | 28 27 m 2H | 21 20 dddd 1H J 38 57 82 138 | 19 19 d 2H J 54 | 18 17 m 1H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(CNC(=S)Nc1cc(F)c(N)c(F)c1)OC | ir: 5 14 15 13 11 5 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 3 5 9 8 4 4 5 6 7 14 42 12 8 14 9 7 4 5 4 5 5 6 4 3 3 3 3 3 3 3 3 3 4 4 3 3 5 13 4 3 4 4 4 3 14 19 8 3 6 6 6 3 4 3 4 9 4 3 3 3 5 4 4 3 3 4 11 4 3 3 3 4 3 4 4 3 7 5 11 8 4 3 3 3 4 3 3 6 4 3 7 4 3 6 7 19 6 5 5 5 4 4 5 5 6 4 4 4 3 3 3 3 3 3 9 3 3 3 3 5 4 4 4 4 4 3 35 12 3 7 5 0 4 16 32 100 9 0 3 5 4 2 3 4 3 2 3 4 3 2 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 4 3 3 3 3 4 5 5 6 10 10 19 6 7 5 4 3 4 4 3 2 4 4 3 2 4 5 2 9 41 3 6 8 16 22 19 10 6 5 4 8 91 10 5 4 2 3 4 3 2 3 4 3 3 5 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; 1HNMR: 81 80 t 1H J 57 | 72 72 m 2H | 47 47 ddq 1H J 15 39 53 | 46 45 t 2H J 36 | 38 37 dd 2H J 38 57 | 34 34 d 6H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2nc(C3CCCS3)ccc2c1 | ir: 20 2 4 1 1 3 1 1 0 1 1 1 2 1 1 0 1 1 1 1 0 1 1 0 1 1 1 4 1 1 2 1 2 2 3 1 1 1 1 2 1 1 27 18 1 4 4 11 41 5 3 2 10 48 10 13 1 4 2 1 1 1 4 3 1 2 1 0 1 7 4 1 1 1 7 11 1 1 1 0 1 1 1 3 3 1 1 1 2 4 4 2 1 1 1 2 3 5 3 2 1 1 1 3 6 7 4 4 2 1 5 6 3 1 2 2 2 1 1 3 2 1 0 2 2 1 1 2 2 0 0 1 1 1 1 29 15 18 2 1 1 1 1 1 11 6 2 3 48 100 3 1 2 1 3 7 28 6 2 0 1 1 1 0 1 10 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 0 0 0 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 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 1 1 1 1 1 1 1 0 1 1 2 1 2 3 2 1 3 2 4 4 6 8 25 71 28 11 4 4 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 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; 1HNMR: 82 81 d 1H J 75 | 81 80 dd 1H J 15 82 | 79 79 m 1H | 78 77 td 1H J 12 79 | 77 76 d 1H J 77 | 76 75 m 1H | 43 43 dd 1H J 7 68 | 43 43 s 0H | 31 30 ddd 1H J 31 50 132 | 30 29 ddd 1H J 31 50 132 | 26 25 dddd 1H J 35 59 75 137 | 23 22 dddd 1H J 34 57 76 140 | 22 21 m 1H | 20 19 ddddd 1H J 30 49 57 77 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1n[nH]c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2 | ir: 1 1 0 1 1 1 1 2 1 2 3 2 1 2 1 1 3 4 1 0 1 0 1 1 2 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 2 4 6 9 8 70 53 13 5 11 7 1 3 6 4 4 2 3 4 12 6 8 7 9 9 10 5 6 3 4 2 6 2 4 4 4 8 6 1 1 4 1 1 1 1 8 16 8 6 4 2 15 6 4 4 3 2 3 3 3 4 4 12 4 9 8 10 6 4 6 4 7 6 4 10 10 13 9 35 46 7 4 14 10 7 3 7 9 7 13 8 3 2 4 3 6 6 5 9 9 12 6 2 1 1 1 1 1 1 0 0 1 1 0 0 11 6 2 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 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 7 8 7 6 6 13 6 6 7 10 6 10 12 9 16 48 25 26 100 35 13 5 8 5 3 6 3 11 15 10 7 12 2 2 3 1 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 t 1H J 82 | 70 70 m 2H | 31 30 ddd 1H J 55 81 159 | 30 28 m 3H | 27 26 ddd 1H J 8 59 134 | 25 25 s 3H | 24 24 s 3H | 23 23 d 7H J 14 | 21 20 dtd 1H J 55 81 121 | 18 17 ddt 1H J 53 81 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)n1c(=O)n([C@@H]2CC[C@@H](O)CC2)c2nc(-n3cnc4ccccc43)ncc21 | ir: 3 3 4 1 2 2 1 1 2 1 0 2 4 2 1 1 2 0 2 2 1 1 0 0 1 2 1 1 2 2 1 0 0 2 0 1 1 1 2 8 8 8 16 20 13 6 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 0 0 1 2 1 0 1 1 1 3 1 1 0 1 0 0 1 1 1 2 6 4 7 5 3 3 2 1 2 0 1 2 4 2 6 8 3 2 3 1 1 0 1 1 1 2 2 3 1 1 1 1 1 2 2 2 2 2 1 0 0 1 4 4 4 4 1 0 0 1 1 2 4 1 40 1 0 1 3 10 2 1 2 60 2 2 1 0 4 4 100 4 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 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 8 3 4 9 3 5 6 9 1 2 1 2 4 16 47 14 3 3 2 1 0 1 1 1 1 1 1 2 1 1 3 1 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 85 85 s 1H | 82 82 dd 1H J 14 71 | 78 78 dd 1H J 15 66 | 76 75 td 1H J 15 69 | 75 74 td 1H J 13 71 | 47 47 m 1H | 38 37 m 1H | 29 28 d 1H J 59 | 20 17 m 7H | 17 16 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(OC(C)C)cccc1C(=O)OC(C)C | ir: 13 8 5 7 5 9 12 20 9 10 6 9 7 6 8 4 8 2 4 6 11 23 11 3 3 1 1 4 2 1 1 2 1 1 5 13 8 10 1 2 2 1 1 1 2 3 34 16 15 28 9 6 1 1 4 3 2 0 1 5 2 0 2 3 2 5 2 3 4 4 2 4 2 4 13 9 17 22 15 5 9 29 21 8 2 1 3 2 2 2 5 18 6 3 3 4 11 6 4 3 1 1 2 2 1 2 4 2 7 3 5 5 6 9 5 5 3 22 20 26 23 9 4 4 5 4 6 15 19 21 12 4 3 3 2 3 8 44 44 6 16 34 7 5 6 100 39 15 12 4 2 0 2 3 2 0 2 6 3 0 4 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 4 7 7 2 2 2 3 3 2 8 5 7 4 6 28 39 15 26 71 59 5 2 4 4 3 2 2 1 1 1 2 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 dd 1H J 16 80 | 73 72 t 1H J 82 | 69 69 dd 1H J 17 85 | 50 49 p 1H J 57 | 46 46 p 1H J 56 | 25 24 s 2H | 14 13 dd 12H J 35 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCCCCN1Br | ir: 10 8 9 5 8 5 1 5 8 3 2 10 27 21 4 5 7 4 9 16 7 4 2 6 6 4 4 8 9 5 42 100 34 12 11 10 6 3 3 8 6 2 4 7 6 5 6 7 5 2 6 11 8 1 5 9 5 0 5 9 8 3 5 9 7 1 6 8 3 1 5 8 3 2 5 6 3 2 5 6 3 2 11 12 3 3 6 6 2 3 6 6 5 6 8 6 2 3 6 5 2 3 7 5 2 4 9 6 7 9 11 25 3 7 17 24 16 22 21 19 4 7 22 20 11 13 20 31 49 15 8 17 23 8 8 3 2 6 6 3 2 6 7 2 4 14 38 83 32 14 7 4 4 7 5 2 4 6 5 2 4 7 5 2 4 7 4 1 4 7 4 1 4 7 4 1 4 7 4 1 4 6 3 2 5 6 3 2 5 6 3 2 5 6 3 2 5 6 3 3 6 5 3 3 6 5 2 3 6 5 2 3 6 5 2 3 6 4 2 4 6 4 2 4 7 4 1 4 7 4 1 4 7 4 1 4 6 4 2 4 6 3 2 5 6 3 2 5 6 3 2 5 6 3 3 5 5 3 3 5 5 3 3 6 5 2 4 7 5 4 5 8 6 9 16 16 10 6 6 7 4 2 10 33 20 6 6 7 4 2 4 7 4 2 5 6 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 5 3 3 5 5 3 3 5 5 2 3 6 5 2 3 6 5 2 3 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 3 2 5 6 3 2 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 2 3 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2; 1HNMR: 37 36 t 2H J 68 | 25 24 td 2H J 13 79 | 19 18 p 2H J 69 | 18 17 pd 2H J 11 77 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1cc(C=O)c2nc(N3CCN(C(=O)OCc4ccccc4)CC3)ncc2c1=O | ir: 1 1 1 2 2 2 7 4 2 2 3 1 2 1 1 1 1 3 1 1 2 2 4 3 1 1 1 1 1 1 3 2 1 1 3 1 3 1 2 8 13 8 9 6 41 13 5 1 1 1 1 1 0 1 1 2 4 3 1 3 6 3 2 2 1 1 1 1 1 2 2 1 2 1 0 0 0 1 1 1 1 5 1 3 1 1 1 1 3 2 1 2 1 1 1 1 0 1 3 1 1 1 1 2 1 2 3 1 3 3 4 3 3 1 3 1 4 3 3 1 3 2 3 5 4 6 7 1 3 2 1 1 1 2 3 8 3 6 6 2 1 1 2 11 2 4 10 5 3 19 8 3 3 1 100 3 1 0 7 8 3 3 1 2 9 4 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 3 3 6 18 4 4 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 91 s 1H | 83 83 q 1H J 10 | 74 73 m 6H | 52 51 s 2H | 42 41 qd 2H J 9 80 | 38 37 dd 4H J 53 61 | 36 35 dd 4H J 53 62 | 13 13 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCC(=O)N(n1c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc2c1=O)S(C)(=O)=O | ir: 3 13 4 11 5 4 3 3 4 2 8 3 1 3 4 4 3 2 5 3 23 5 5 2 2 2 2 2 3 4 3 2 2 4 5 5 6 15 28 20 9 4 3 3 4 2 2 8 3 2 14 100 4 2 2 2 2 3 6 2 5 2 3 4 9 4 5 23 7 11 2 3 7 3 3 6 2 2 2 2 3 3 7 3 2 3 1 16 6 2 3 2 2 3 20 7 3 4 3 36 5 10 33 48 4 8 2 2 2 3 4 6 6 3 2 2 2 2 3 3 4 7 15 12 11 4 3 4 7 3 4 4 4 7 3 3 4 11 4 4 2 2 3 2 30 4 4 14 23 42 3 2 6 5 4 3 3 18 6 9 4 4 3 1 2 12 4 5 2 0 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 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 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 3 3 2 2 2 2 4 7 39 6 4 82 10 11 7 28 6 4 2 1 2 2 2 1 2 2 2 2 2 2 2 2 3 16 12 7 18 5 3 4 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 83 83 s 1H | 81 81 q 1H J 20 | 73 73 t 3H J 31 | 63 63 m 2H | 50 49 s 2H | 29 29 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCn2cnc(-c3cc(C(=O)O)ccn3)c2)cc1 | ir: 12 3 2 2 2 1 0 1 2 1 1 1 4 1 1 2 1 1 0 1 2 10 3 4 5 2 0 1 1 2 5 2 2 3 4 9 10 3 2 6 21 7 5 7 2 2 2 1 1 2 10 4 5 2 2 13 15 28 6 4 22 9 18 17 3 2 2 1 2 2 1 1 8 5 7 3 1 1 2 4 0 3 8 5 7 11 14 10 2 2 5 3 1 2 4 2 6 14 6 13 11 4 4 2 2 1 2 2 2 3 1 4 5 3 7 8 7 7 6 3 6 8 5 3 4 3 17 13 4 2 3 2 2 2 4 4 2 1 1 3 9 20 7 3 3 2 5 23 53 18 7 3 10 3 2 1 2 3 1 0 2 2 1 0 0 1 1 1 3 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 0 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 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 2 3 4 2 8 13 6 10 34 100 39 8 9 7 3 3 2 5 30 6 2 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 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 1 0 0 0 1 0 0; 1HNMR: 89 88 d 1H J 46 | 83 83 d 1H J 21 | 80 80 dd 1H J 21 45 | 76 76 dt 1H J 9 17 | 76 75 dt 1H J 8 17 | 70 69 dq 2H J 9 86 | 69 68 m 2H | 43 42 tt 2H J 9 64 | 38 38 s 2H | 30 29 tt 2H J 9 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC(NC(=O)CCl)c1cccs1 | ir: 0 0 0 0 0 1 3 3 4 2 3 4 5 4 2 1 2 4 4 9 31 38 11 6 1 2 2 0 1 1 1 3 7 2 3 2 1 1 5 7 8 1 2 2 2 6 3 2 1 1 1 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 2 4 12 6 20 17 6 3 1 1 2 4 3 3 3 1 0 1 0 1 1 1 1 3 1 1 0 0 0 0 0 0 0 1 1 2 3 2 1 1 2 3 1 0 1 1 3 3 1 1 1 1 1 1 1 2 5 10 0 0 0 1 1 0 0 1 1 0 2 10 6 30 39 8 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 1 1 1 1 1 1 5 1 0 0 1 12 2 5 2 0 0 1 16 100 98 15 2 1 0 0 1 1 1 1 2 3 8 9 4 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 d 1H J 79 | 73 73 dd 1H J 18 51 | 71 70 m 2H | 53 52 dtd 1H J 7 72 79 | 41 40 m 2H | 30 30 dd 1H J 71 168 | 28 27 dd 1H J 70 168 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(I)ccc1Nc1c(C#N)ccc(F)c1F | ir: 0 4 5 3 11 19 13 8 20 15 8 16 5 11 5 6 2 5 5 8 17 20 3 4 4 3 5 5 5 9 9 2 3 3 4 8 7 4 2 2 3 23 15 5 6 5 7 7 3 3 2 1 3 6 60 79 11 4 6 14 5 4 2 4 7 10 2 3 3 2 2 4 2 2 3 2 2 2 2 2 2 3 3 2 2 2 3 3 2 2 1 1 2 2 2 2 6 6 12 4 29 3 4 4 58 12 0 3 8 3 2 3 3 3 3 25 4 2 2 2 3 2 1 2 4 25 5 3 2 2 1 2 2 1 2 6 13 3 2 3 4 3 2 3 5 22 2 4 16 21 36 29 17 4 10 9 6 2 3 6 4 15 19 4 3 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 7 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 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 2 2 3 2 2 2 3 2 2 2 2 3 9 3 4 38 47 14 16 6 2 3 3 2 1 2 2 2 1 2 2 2 2 2 6 4 3 4 7 19 21 100 12 9 16 9 4 2 1 3 3 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 2 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 1 2; 1HNMR: 80 79 d 1H J 40 | 76 75 dd 1H J 21 73 | 75 75 m 1H | 75 75 s 1H | 71 71 ddd 1H J 49 92 102 | 69 69 d 1H J 73 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cscc1CCc1ccc(Cl)cc1 | ir: 7 42 19 4 4 8 4 8 4 6 3 5 8 13 16 9 4 4 16 9 2 3 2 1 1 7 3 3 3 5 3 1 3 4 11 1 1 3 2 2 3 8 5 2 2 4 3 1 12 36 8 28 56 27 67 24 51 40 100 13 5 7 2 0 2 4 2 0 5 10 2 2 4 7 6 5 4 4 2 2 6 3 1 5 3 4 5 1 3 2 3 7 7 22 29 7 7 48 89 16 9 5 2 2 4 3 3 3 20 10 4 5 8 12 8 6 4 6 2 3 4 3 4 20 10 4 1 6 10 4 4 3 2 3 15 28 6 2 1 12 39 4 5 4 10 25 28 80 27 9 13 10 25 3 3 2 5 17 44 8 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 3 3 1 2 4 3 4 7 4 2 3 1 5 4 20 15 65 74 15 35 58 27 11 11 6 3 5 6 5 11 2 2 1 1 2 2 1 1 3 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 99 99 s 1H | 80 79 d 1H J 18 | 73 72 m 2H | 71 71 dt 3H J 9 81 | 30 30 ddt 2H J 10 75 84 | 29 29 tdd 2H J 9 19 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CCCC[C@@H]1CO | ir: 2 5 3 5 4 12 16 4 12 20 5 3 3 11 6 3 4 2 2 3 2 2 4 3 7 4 3 6 3 3 3 2 4 3 2 3 2 4 4 11 5 12 14 10 22 12 10 2 11 14 39 11 7 4 23 4 21 6 8 7 3 4 3 2 3 3 3 15 3 35 13 10 11 3 3 3 3 4 11 6 4 4 2 4 8 27 21 38 20 6 10 8 7 23 31 18 7 8 13 9 11 4 3 3 5 10 25 8 4 13 9 42 32 7 16 11 10 13 6 11 4 13 40 13 15 8 0 15 27 13 26 8 3 7 6 2 2 3 2 2 5 4 12 34 11 3 3 2 3 2 4 21 8 11 6 3 3 2 2 4 57 2 2 1 11 2 2 2 2 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 2 2 2 3 2 2 2 2 2 3 2 3 2 3 3 3 3 6 9 9 22 9 7 7 3 7 12 14 10 100 20 16 35 14 6 20 4 4 4 63 61 21 11 15 9 5 4 4 3 4 5 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 1 2 2 2 2 2 2 2 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1; 1HNMR: 83 83 d 1H J 16 | 79 79 dd 1H J 17 34 | 78 78 d 1H J 86 | 75 74 dd 1H J 17 87 | 73 73 d 1H J 17 | 44 44 t 2H J 62 | 41 40 dtd 1H J 48 62 75 | 39 38 m 3H | 37 36 dt 1H J 61 108 | 35 35 m 1H | 32 31 t 2H J 62 | 19 18 m 1H | 18 15 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC(O)CCCC(CCCCCCC(=O)O)(C(C)=O)c1ccccc1C | ir: 1 1 1 2 1 2 4 1 1 3 3 2 1 10 4 2 3 8 6 6 12 42 8 7 5 2 2 2 1 1 0 7 0 3 1 1 2 2 2 1 1 5 30 6 2 1 2 1 0 1 1 1 1 2 1 1 1 1 1 0 1 2 1 1 2 2 1 0 1 2 0 1 6 2 11 2 3 6 28 3 3 4 5 4 7 15 7 9 5 1 3 4 3 1 2 1 2 3 3 1 1 1 2 1 2 2 4 4 4 6 4 4 1 3 3 3 4 3 1 5 9 3 4 2 3 1 4 2 6 5 2 2 2 2 1 1 2 8 3 2 5 4 6 33 3 4 1 1 1 1 4 5 2 0 0 1 1 0 0 0 0 0 1 1 0 0 0 1 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 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 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 1 2 2 1 4 7 3 2 2 3 1 1 3 4 8 33 7 7 20 6 7 2 0 4 5 15 100 38 93 36 5 2 1 2 2 0 1 2 2 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 72 71 m 4H | 37 36 ddt 1H J 57 64 121 | 25 24 d 1H J 57 | 23 23 m 5H | 23 22 m 3H | 22 21 m 1H | 20 18 ddt 2H J 75 138 372 | 17 16 m 4H | 16 14 m 5H | 14 13 m 7H | 13 12 m 5H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CONC(=O)C(C)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1 | ir: 1 2 1 1 2 2 2 4 4 2 0 8 1 2 3 1 1 2 1 3 3 5 12 16 16 7 2 2 4 4 4 1 1 3 4 2 4 6 8 0 6 9 17 3 2 4 8 11 6 4 3 20 9 12 15 2 3 4 4 2 1 2 2 0 4 3 27 1 13 11 11 3 5 11 5 2 1 1 1 1 1 1 1 3 8 3 0 1 5 8 3 1 4 4 1 4 6 5 1 2 2 2 1 5 10 1 2 1 3 1 0 1 2 3 1 1 2 2 3 2 4 1 1 2 4 2 1 3 2 3 1 1 1 2 2 7 4 15 2 3 2 1 1 6 21 12 24 48 42 18 7 1 1 1 8 28 45 26 10 2 1 0 0 1 1 3 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 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 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 2 3 4 3 2 4 11 10 12 100 41 44 11 3 2 1 1 1 1 1 1 0 1 1 0 2 1 1 1 2 3 5 7 12 9 5 2 1 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 82 82 d 1H J 79 | 81 81 s 1H | 80 80 dd 1H J 11 77 | 80 79 m 1H | 78 77 m 4H | 77 76 t 1H J 20 | 76 75 td 1H J 15 80 | 75 74 m 1H | 73 73 dd 1H J 19 27 | 70 70 dd 1H J 24 84 | 53 53 d 2H J 9 | 38 37 m 1H | 36 36 s 3H | 15 14 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(O)ccc1CC(=O)Nc1ccc(N(C)C)cn1 | ir: 1 1 1 2 2 2 1 1 1 1 1 1 4 1 2 2 3 3 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 4 7 8 4 1 2 2 2 1 1 2 1 1 2 4 9 6 3 8 5 3 2 1 1 1 1 1 4 3 12 3 1 3 3 1 2 1 2 1 2 3 18 11 4 1 1 2 1 2 3 8 2 2 1 3 2 1 4 3 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 10 10 12 100 11 4 18 4 6 3 1 2 1 1 1 1 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 7 7 10 4 2 2 3 1 0 3 39 16 5 1 1 1 1 1 1 1 1 2 1 2 3 7 16 20 5 4 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 96 96 s 1H | 82 82 d 1H J 19 | 73 73 d 1H J 77 | 73 72 dd 1H J 19 78 | 72 71 dt 1H J 9 88 | 70 70 s 1H | 65 65 dd 1H J 22 88 | 64 63 d 1H J 22 | 38 38 s 3H | 37 37 d 2H J 9 | 30 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1nccs1)Nc1ccccc1Oc1ccccc1C(F)(F)F | ir: 8 6 0 7 5 6 7 7 4 6 5 4 4 6 10 12 5 7 10 4 5 3 3 3 4 3 3 6 5 4 4 2 3 3 2 3 4 4 6 1 7 33 60 27 29 7 5 6 4 4 5 19 8 6 4 5 3 1 3 4 3 1 2 3 2 2 3 4 2 4 7 4 2 9 10 7 4 3 3 3 2 2 4 4 7 26 8 3 10 4 2 3 4 4 13 4 6 9 7 13 9 6 4 5 3 11 17 8 3 8 10 3 1 2 3 2 1 4 3 3 2 6 3 3 1 3 4 2 4 24 8 3 3 4 5 8 8 38 7 4 2 5 10 9 5 23 27 34 10 23 18 28 6 4 3 4 2 3 3 3 7 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 4 3 1 3 5 5 4 21 100 57 19 27 6 3 4 3 2 2 2 2 3 2 2 3 3 3 2 3 3 5 3 8 43 25 7 4 4 4 2 3 2 2 2 3 2 2 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 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; 1HNMR: 87 86 s 1H | 79 79 dd 1H J 14 80 | 77 76 dp 1H J 14 104 | 75 75 d 1H J 44 | 74 73 td 1H J 15 71 | 73 72 ddd 1H J 12 71 104 | 72 71 m 2H | 71 71 td 1H J 15 78 | 70 69 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2[nH]c3ccccc3c2C)cc(C)c1O | ir: 1 1 1 1 0 1 1 2 0 1 1 1 1 1 1 2 1 2 1 1 2 1 7 3 7 1 0 1 2 4 3 1 1 1 1 4 3 2 2 1 1 10 2 9 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 2 6 3 2 2 1 1 1 4 3 1 1 2 1 3 1 1 0 0 0 0 1 2 12 5 1 1 9 40 3 0 0 0 0 0 0 3 1 1 1 5 1 0 0 1 1 1 4 16 2 0 0 0 0 0 1 1 1 0 0 0 1 0 0 1 1 1 2 2 2 3 1 1 0 0 1 4 11 8 1 1 0 1 2 1 1 3 7 1 1 0 1 2 20 1 4 1 0 0 0 1 3 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 1 1 1 3 2 2 1 1 1 1 0 0 0 0 0 0 0 1 1 1 2 2 1 2 4 18 14 24 5 2 0 1 6 69 51 100 7 2 1 0 1 0 1 0 0 1 1 0 1 3 3 8 18 9 8 5 3 1 1 1 0 1 1 1 2 2 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 77 77 dd 1H J 14 77 | 75 75 dd 1H J 20 75 | 73 72 td 1H J 12 74 | 71 71 td 1H J 20 74 | 70 70 s 2H | 60 60 s 1H | 27 27 s 3H | 22 21 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(C)c(C)c1C[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 | ir: 3 13 25 6 16 15 19 17 4 24 6 7 5 3 4 6 15 4 4 8 8 16 7 5 3 2 2 6 5 3 4 3 3 1 14 3 4 7 3 6 9 4 4 2 8 16 4 6 4 1 2 3 2 3 4 4 3 1 3 3 2 4 3 8 4 9 7 10 10 0 2 5 3 4 4 5 2 2 2 3 2 1 2 8 11 20 45 39 13 8 6 5 5 4 7 3 5 5 7 2 2 4 4 5 8 2 5 8 10 20 14 10 2 3 3 3 4 7 4 5 7 3 6 4 15 10 6 6 7 8 5 5 14 45 11 27 13 25 24 8 2 5 5 25 2 6 16 5 2 13 100 16 4 1 1 1 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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 1 0 0 1 0 0 0 0 1 0 0 1 0 1 1 2 1 2 3 3 2 1 2 2 4 9 4 4 3 7 4 5 19 14 22 44 9 5 7 6 3 5 7 34 7 2 3 3 1 1 1 1 1 1 0 1 0 1 1 1 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 5H | 51 51 s 2H | 44 43 m 2H | 38 37 dd 1H J 24 117 | 37 37 s 2H | 36 35 ddd 1H J 18 43 117 | 34 34 d 1H J 57 | 32 31 dd 1H J 76 160 | 29 28 dd 1H J 77 161 | 22 22 m 1H | 22 21 d 6H J 51 | 20 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C=N[C@@H]1C[C@@H]1c1ccccc1 | ir: 9 20 21 15 15 19 22 34 29 21 10 15 9 17 16 21 8 12 20 15 16 24 23 8 5 13 16 12 16 22 26 82 16 48 67 21 17 36 31 15 58 67 65 40 19 16 8 14 9 17 24 9 6 14 8 7 5 7 7 5 7 9 6 5 7 6 7 10 49 35 11 3 6 7 8 9 8 15 6 3 5 6 2 5 9 12 11 26 22 20 5 4 6 6 4 4 6 5 2 8 19 18 12 10 27 17 17 6 8 4 0 3 6 3 0 3 6 4 1 5 7 3 0 4 6 3 0 4 6 3 2 5 7 32 21 18 69 7 4 9 43 50 50 28 13 13 70 53 55 12 33 11 19 18 3 7 7 4 8 7 20 8 21 14 3 1 2 5 3 1 3 5 3 0 3 5 3 0 3 5 2 0 3 5 2 2 6 8 94 25 29 44 3 2 5 4 1 1 3 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 0 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 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 2 3 5 4 4 23 7 19 14 47 51 92 81 100 33 26 15 12 8 6 4 4 7 3 1 4 4 2 1 3 5 2 1 4 4 2 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4; 1HNMR: 73 73 m 1H | 73 73 d 1H J 66 | 73 72 m 3H | 31 31 m 1H | 31 30 dt 1H J 67 77 | 22 21 q 1H J 67 | 20 20 td 1H J 66 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2CC2)c2n(c1=O)CCN2 | ir: 1 12 9 7 17 10 23 22 6 4 9 7 10 25 7 6 4 8 6 18 13 8 7 7 3 6 7 31 17 15 5 13 18 17 3 5 12 9 14 10 13 7 7 24 23 7 2 7 4 7 11 4 8 5 8 10 18 3 6 3 18 6 2 3 2 4 11 13 6 10 6 4 2 2 2 2 2 2 3 2 2 4 3 6 8 7 8 26 21 3 3 3 2 2 2 2 0 37 5 3 3 9 25 4 3 2 2 2 2 4 4 2 3 26 3 3 8 11 8 2 35 34 19 6 19 43 13 5 6 5 8 4 5 18 6 12 23 15 12 6 4 7 4 4 4 22 12 2 4 6 4 3 3 3 7 2 2 6 6 3 3 6 3 3 33 3 2 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 2 2 2 2 2 2 2 1 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 7 4 4 5 0 12 14 7 4 3 4 2 2 2 3 2 2 2 2 2 3 6 3 4 2 3 6 2 11 37 37 44 29 100 22 9 5 2 3 3 3 1 2 4 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 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 88 87 d 1H J 40 | 74 74 s 1H | 73 73 dd 1H J 21 121 | 73 72 dd 1H J 21 79 | 72 72 dd 1H J 47 79 | 56 56 t 1H J 24 | 40 40 m 2H | 35 34 m 2H | 29 28 p 1H J 73 | 21 20 s 2H | 18 17 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CP(=O)(OC)OC | ir: 4 4 5 6 7 8 9 5 8 5 3 3 2 3 3 3 2 2 3 2 2 3 3 6 4 3 3 2 2 2 2 2 2 2 3 6 4 3 3 3 3 3 12 10 5 14 13 5 5 5 5 3 3 5 3 3 3 4 3 3 3 4 3 5 8 5 4 53 7 30 26 8 6 12 19 8 7 14 15 6 6 58 30 3 4 3 3 3 2 3 3 4 5 4 4 3 5 4 7 4 3 3 3 2 2 2 2 3 3 3 3 4 4 9 5 11 36 27 35 23 3 6 7 9 10 19 8 5 21 4 3 3 2 4 4 2 2 3 4 3 2 6 6 0 100 4 0 7 5 3 2 3 3 1 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 3 2 4 4 8 10 5 5 4 5 4 5 5 9 37 12 6 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 38 38 d 6H J 110 | 37 37 s 3H | 32 32 d 2H J 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CNC(=O)OCc1ccccc1)OCC(Cl)(Cl)Cl | ir: 10 4 3 1 0 1 1 4 1 1 1 1 0 2 1 1 2 15 2 3 0 1 2 6 1 5 3 13 14 40 68 32 9 7 3 3 2 2 3 17 29 9 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 3 0 6 1 2 1 1 1 1 3 6 1 1 2 2 0 1 1 0 1 1 1 0 1 2 12 1 1 1 1 1 2 3 14 4 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 3 8 5 9 9 32 13 5 8 8 2 1 1 1 0 2 11 36 7 1 1 1 1 3 13 54 67 15 9 25 19 100 1 3 1 0 1 2 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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 2 3 2 2 1 0 1 1 2 6 13 8 8 21 16 2 1 1 1 2 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 9 20 25 27 5 2 2 2 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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: 74 73 m 5H | 63 62 t 1H J 66 | 51 51 s 2H | 49 49 s 2H | 40 40 d 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OCC(C)(C)n1c(=O)[nH]c2cc(C(F)(F)F)cnc21 | ir: 8 2 2 5 2 3 14 5 4 1 4 3 6 18 10 2 1 1 1 2 3 1 1 2 1 3 1 1 2 3 0 2 8 8 5 14 6 25 83 25 10 3 2 1 1 1 2 1 1 1 3 1 1 1 1 1 1 0 1 1 2 2 0 1 3 4 10 13 3 1 3 2 8 2 5 1 1 1 0 0 1 1 0 0 1 1 0 1 1 2 0 5 3 2 0 0 2 3 2 12 0 13 7 6 11 2 1 9 36 1 2 2 1 1 4 5 3 1 6 2 7 29 15 8 6 9 23 6 2 4 5 4 12 9 3 5 5 1 1 2 8 5 1 2 21 2 1 1 2 27 2 1 0 1 11 6 3 7 100 12 2 2 16 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 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 1 2 3 1 0 0 1 2 1 2 2 1 1 4 10 16 14 4 6 4 5 1 1 2 2 1 0 1 0 0 0 1 0 0 0 2 4 11 3 3 1 4 4 21 16 10 2 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 p 1H J 12 | 79 79 dq 1H J 9 18 | 45 45 s 2H | 20 20 s 3H | 16 15 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C(=O)c2cccc(N)c2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | ir: 43 48 13 18 10 6 10 15 5 2 9 6 8 5 5 2 2 2 1 1 2 4 9 2 4 2 2 2 2 3 2 2 6 2 2 5 28 17 29 11 16 36 25 68 38 11 11 9 16 6 3 5 12 3 2 3 6 3 4 5 1 3 3 10 6 3 11 12 13 19 16 3 5 3 4 2 10 4 1 2 4 10 15 9 2 3 1 1 2 2 1 0 1 1 1 8 2 1 1 1 2 2 1 1 2 8 7 21 5 1 0 1 3 2 2 1 3 4 2 4 4 3 3 8 6 7 4 4 4 3 1 3 3 1 1 1 3 1 2 5 6 24 67 20 7 1 4 3 10 31 26 12 8 33 20 4 10 100 17 7 6 3 3 28 3 1 6 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 2 1 1 1 2 3 2 5 6 7 45 17 19 12 9 7 2 1 1 1 2 1 1 1 2 1 0 2 13 29 2 2 15 16 16 20 9 8 2 4 21 9 4 1 2 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 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; 1HNMR: 79 78 td 1H J 13 67 | 77 77 d 1H J 22 | 77 76 d 1H J 22 | 76 76 ddd 1H J 12 22 80 | 75 75 dd 1H J 13 69 | 73 73 t 1H J 80 | 71 71 t 1H J 22 | 69 68 ddd 1H J 11 21 79 | 68 67 t 1H J 70 | 41 41 s 2H | 39 39 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(C#CC2=C(/C=C/C(C)=C/C(=O)O)CCC2)C(C)(C)CCC1 | ir: 2 3 1 3 2 4 2 2 2 5 5 7 3 4 5 3 3 3 5 2 8 19 100 52 24 8 1 3 4 2 2 4 2 1 1 3 2 1 1 2 2 0 1 3 2 1 2 2 2 1 1 2 1 1 1 2 3 6 2 3 1 1 2 5 3 1 3 2 2 2 3 4 3 4 3 6 10 26 84 11 4 3 3 3 0 1 2 3 1 2 4 2 1 2 2 2 1 1 3 2 1 2 5 6 3 14 5 3 1 6 12 6 10 3 6 3 10 8 8 2 2 5 3 3 2 4 2 2 5 4 13 5 5 3 3 2 2 3 3 2 1 2 2 2 4 62 5 4 1 2 5 1 1 1 1 1 2 40 7 1 1 2 1 0 1 2 1 0 2 5 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 2 3 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 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 2 1 1 1 2 2 2 3 3 2 1 3 4 4 4 3 3 3 1 8 50 28 17 11 6 3 2 2 2 1 1 2 2 8 22 4 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; 1HNMR: 74 73 dp 1H J 10 146 | 66 65 dp 1H J 10 147 | 58 57 p 1H J 14 | 26 26 td 2H J 10 44 | 26 25 td 2H J 9 47 | 21 20 m 6H | 18 17 s 3H | 17 16 m 5H | 14 14 p 2H J 47 | 12 11 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(CCc2ccc(N)c(O)c2)nc2cc(CO)ccn12 | ir: 2 1 2 3 6 6 5 7 0 4 9 6 10 10 6 8 4 3 1 2 2 2 2 2 2 1 2 1 2 2 1 1 2 1 2 1 1 1 2 3 1 1 1 0 2 1 2 2 4 2 2 10 2 3 6 10 2 2 1 0 2 1 2 2 3 2 1 1 6 4 3 4 3 3 5 2 3 2 2 1 2 3 19 18 7 5 18 12 5 4 6 4 3 5 2 1 2 1 0 1 2 3 0 0 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 1 3 1 1 2 2 1 1 1 1 1 0 1 0 1 0 1 0 0 0 1 0 0 2 1 1 0 2 1 4 5 4 6 8 30 26 9 4 1 1 1 1 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 0 0 0 0 0 1 2 1 1 1 1 1 1 1 2 2 1 2 2 3 2 1 2 1 2 2 2 7 5 8 8 5 4 4 4 5 39 42 11 5 2 1 1 1 2 1 5 71 5 3 1 1 1 1 2 3 5 8 18 100 13 6 1 2 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 84 84 s 1H | 82 81 d 1H J 74 | 72 72 q 1H J 13 | 68 68 dq 1H J 10 73 | 68 67 ddt 1H J 9 17 84 | 67 66 d 1H J 83 | 65 65 dt 1H J 8 17 | 46 46 dt 2H J 12 58 | 44 44 s 2H | 31 31 dd 2H J 69 76 | 29 29 m 2H | 26 25 t 1H J 58 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1nc2c(NCc3c(C)cccc3C)cc(C(=O)NCCO)cc2n1C | ir: 4 9 12 18 5 21 16 7 8 4 8 7 4 8 8 5 8 13 5 5 11 9 4 7 8 5 7 3 7 4 7 8 3 4 5 4 7 5 16 6 5 4 3 5 27 15 13 5 3 7 9 20 23 9 6 8 8 3 6 5 3 0 3 2 4 9 8 7 17 19 6 6 6 9 4 4 8 2 6 5 5 3 3 3 2 1 10 10 14 8 23 10 22 12 7 8 2 3 4 4 2 3 3 4 5 6 70 47 11 18 13 11 59 29 43 33 21 23 19 17 43 34 26 26 18 10 21 11 6 10 15 5 1 4 8 5 5 4 10 8 32 16 15 4 4 16 24 18 19 10 14 26 17 7 4 7 5 6 2 1 1 2 2 5 2 2 1 0 1 1 1 3 2 2 1 0 1 1 1 1 1 3 1 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 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 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 4 2 14 8 12 6 16 15 10 4 10 8 12 17 12 21 72 23 42 100 98 27 11 14 4 4 5 8 4 3 3 4 2 2 4 3 5 7 13 14 11 5 7 19 24 9 7 3 3 1 1 2 1 1 2 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 77 77 d 1H J 22 | 77 76 t 1H J 57 | 74 74 d 1H J 22 | 71 71 dd 1H J 72 80 | 70 69 d 2H J 77 | 66 66 t 1H J 61 | 51 51 t 1H J 57 | 48 47 d 2H J 60 | 45 44 s 2H | 38 38 s 3H | 36 35 dt 2H J 46 56 | 34 34 dd 2H J 47 55 | 34 34 s 3H | 23 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CC(c1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1 | ir: 5 12 15 8 2 1 1 2 7 2 2 6 3 1 3 2 2 1 8 5 2 1 2 3 3 2 2 6 3 2 2 15 16 8 22 46 8 4 3 19 14 10 19 8 18 8 3 4 1 2 1 1 16 13 14 9 4 12 3 4 10 3 3 4 6 15 4 12 22 28 43 11 3 3 3 2 2 6 4 3 4 5 2 3 2 1 1 5 5 7 9 5 3 2 1 1 4 9 11 3 4 2 3 11 4 13 6 3 4 4 9 3 2 1 2 1 2 3 5 3 2 1 1 2 2 1 5 7 3 2 2 3 3 3 7 27 9 3 0 3 4 6 17 14 27 15 9 4 4 21 9 63 29 11 8 1 1 2 1 1 2 5 3 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 1 1 1 1 2 1 1 2 2 1 2 2 1 2 7 5 3 5 10 26 26 100 96 40 14 5 3 5 3 2 3 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 98 98 dd 1H J 17 93 | 74 73 m 9H | 73 72 m 2H | 70 69 m 1H | 68 68 m 1H | 68 67 d 1H J 79 | 59 59 s 2H | 48 47 ddd 1H J 9 20 110 | 43 42 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CS(=O)(=O)NCCCOc1ccc(-c2ccc(=O)[nH]n2)cc1 | ir: 7 16 8 5 4 5 7 9 11 9 4 7 5 5 6 5 5 6 5 4 8 6 3 3 3 6 7 6 5 3 3 3 3 3 4 4 8 12 8 7 11 9 8 4 11 4 9 49 74 18 13 33 7 10 23 30 54 28 10 3 5 5 6 5 10 14 24 9 10 15 36 41 34 17 9 8 4 4 4 4 5 5 6 7 34 9 16 34 34 13 8 15 5 5 4 4 4 4 6 4 6 6 6 5 5 6 8 10 12 20 29 13 6 5 5 5 5 6 4 5 5 3 5 5 5 16 6 8 11 24 8 4 3 5 5 4 3 4 5 12 48 9 4 3 6 4 4 5 19 17 13 17 28 12 5 3 3 5 4 0 3 20 98 10 5 11 3 5 3 1 3 4 3 2 3 4 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 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 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 4 3 3 5 4 4 5 10 6 8 8 24 18 26 19 21 24 15 8 12 6 4 3 4 4 3 2 3 4 3 2 4 5 5 11 75 100 18 24 23 7 8 9 5 3 4 4 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; 1HNMR: 77 77 d 1H J 97 | 76 75 m 2H | 70 70 d 1H J 97 | 70 69 m 2H | 66 65 m 1H | 62 62 dd 1H J 38 179 | 60 60 dd 1H J 38 125 | 57 56 t 1H J 72 | 40 40 t 2H J 56 | 30 29 dt 2H J 65 73 | 21 20 tt 2H J 56 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(Oc2ccc3ccccc3c2)cc(C(=O)O)c1 | ir: 4 4 4 4 5 4 4 4 6 6 9 25 5 7 5 9 9 9 10 15 60 31 100 11 5 7 6 7 7 7 6 11 7 5 5 4 4 4 5 4 4 4 11 4 4 5 4 4 4 5 5 4 4 6 7 5 4 4 5 4 4 8 4 4 4 5 5 11 11 7 5 4 6 5 8 7 14 17 10 6 5 5 7 7 6 22 7 8 7 6 4 4 5 4 4 4 5 5 4 4 5 4 4 14 5 5 4 4 5 4 4 5 5 5 4 5 14 5 5 7 5 4 5 5 5 4 4 9 10 7 5 4 4 4 4 13 5 4 4 5 5 4 5 37 5 6 5 12 33 5 4 4 8 9 4 5 5 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 3 4 5 4 3 4 5 5 4 5 6 8 26 18 13 6 3 5 7 3 0 50 16 18 13 4 2 4 5 4 3 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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; 1HNMR: 85 84 t 1H J 22 | 78 78 m 2H | 77 77 m 1H | 76 75 ddd 1H J 14 68 84 | 75 74 ddd 1H J 13 68 81 | 75 74 dd 1H J 20 27 | 74 74 d 2H J 22 | 72 72 dd 1H J 23 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(-c2cc3c(cc2C(=O)O)CN(C(=O)OCc2ccccc2)CC3)n(C)c1C | ir: 2 1 1 1 1 2 2 5 3 1 2 4 1 2 1 0 1 1 1 1 2 2 4 2 12 1 1 2 1 1 2 1 2 1 0 1 0 0 0 1 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 1 1 1 3 6 1 0 1 1 4 3 2 2 3 6 1 0 1 1 1 0 0 1 1 1 2 1 1 3 1 1 2 2 1 0 0 0 0 0 0 0 1 0 1 1 1 1 6 3 2 3 2 2 1 1 2 2 2 1 1 1 1 1 1 1 0 0 0 1 2 1 1 1 1 1 0 2 5 3 2 9 5 1 1 2 7 10 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 0 1 1 1 1 3 4 3 1 11 6 6 2 1 1 2 2 2 2 100 3 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; 1HNMR: 80 80 t 1H J 9 | 76 76 t 1H J 9 | 74 73 m 5H | 66 66 s 1H | 52 51 s 2H | 46 45 d 2H J 9 | 43 43 q 2H J 64 | 37 37 m 2H | 36 35 s 3H | 30 29 m 2H | 25 24 s 3H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(I)c(OCc2cccc(Br)c2)c(I)c1 | ir: 1 1 1 2 1 1 1 1 1 2 1 2 2 6 11 4 5 3 2 4 14 26 40 19 5 1 0 5 3 5 2 1 2 1 2 2 1 1 2 2 10 1 1 0 1 7 17 11 2 0 1 1 1 1 2 1 1 0 0 1 1 1 1 1 1 1 2 8 9 3 2 3 1 1 1 1 3 16 11 1 6 14 4 3 3 3 2 3 1 1 2 4 0 0 2 2 1 0 3 1 0 0 4 2 0 0 1 0 0 0 1 1 1 1 1 2 6 3 1 1 0 1 1 1 3 20 3 2 1 1 1 0 0 1 3 7 1 1 2 4 16 2 1 2 19 17 3 1 1 1 1 1 1 2 5 6 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 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 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 2 13 28 11 3 3 2 0 0 1 3 13 100 6 0 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 1 0 0 0 1 0 0; 1HNMR: 83 83 s 2H | 75 75 td 1H J 10 21 | 74 73 m 2H | 73 72 t 1H J 79 | 51 51 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC1=NC=CN(C)C1)=S(=O)=O | ir: 9 22 26 20 18 11 10 9 10 20 17 15 39 43 40 5 9 4 5 3 2 6 7 27 25 13 4 2 9 36 32 21 5 9 12 9 5 6 3 4 6 15 29 10 5 11 11 10 15 5 9 15 7 7 3 1 11 29 40 13 28 5 4 1 3 7 3 3 7 20 8 12 4 6 11 53 35 62 24 12 27 11 18 57 62 76 15 100 28 67 15 22 30 17 52 32 22 54 22 19 25 27 49 28 18 21 10 22 8 25 17 9 17 9 15 5 4 5 4 5 9 6 2 3 4 3 6 3 5 3 5 8 5 5 2 5 5 4 7 14 6 4 2 7 22 7 5 4 2 1 1 3 2 1 1 3 2 2 6 15 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 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 0 1 3 2 1 1 3 2 1 2 3 2 0 1 3 2 0 2 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 2 2 1 1 4 3 2 2 4 2 4 4 5 7 8 6 13 11 29 24 23 18 17 8 4 2 1 2 4 2 1 2 3 2 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3; 1HNMR: 70 69 d 1H J 84 | 60 59 dp 1H J 10 84 | 36 36 d 2H J 9 | 31 30 s 2H | 29 29 d 3H J 9 | 24 23 q 2H J 72 | 12 11 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1c2cccc3c2C(CC(=O)C3)C1c1ccccc1F | ir: 2 4 3 2 2 2 2 2 8 2 3 3 3 3 1 3 3 6 4 5 6 8 2 2 1 5 13 7 11 2 3 1 2 1 3 5 6 2 7 9 2 10 19 3 7 15 4 5 3 1 1 16 5 2 3 2 1 1 2 6 2 1 1 2 1 1 2 2 1 2 13 5 2 2 4 3 2 1 4 5 4 2 2 3 2 4 6 6 1 2 5 5 2 15 2 2 3 3 3 2 3 6 7 10 2 3 2 4 1 4 3 3 2 2 4 12 4 4 6 6 12 8 4 6 3 3 2 4 5 4 4 4 32 3 2 2 7 15 5 2 3 2 6 15 14 12 15 100 34 14 3 1 2 3 2 0 3 13 11 3 4 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 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 2 1 2 2 3 2 2 3 8 2 4 5 5 5 6 7 13 13 8 11 56 31 16 8 5 3 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 dd 1H J 13 82 | 75 74 m 1H | 73 72 m 3H | 72 71 m 2H | 56 56 m 1H | 42 41 dt 1H J 62 79 | 37 36 m 2H | 31 30 dd 1H J 62 156 | 28 27 dd 1H J 62 156 | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCC1CCN(Cc2ccccc2)CC1 | ir: 11 16 12 7 34 12 3 3 8 3 3 4 3 1 1 2 3 1 1 2 2 1 7 6 2 3 4 34 5 8 5 7 62 8 3 5 1 2 3 4 89 17 23 38 5 2 4 10 3 2 2 5 2 0 2 6 11 1 2 3 2 1 7 11 4 3 2 6 46 2 3 3 2 5 18 10 25 8 4 8 1 14 30 81 7 8 2 1 4 7 2 2 5 6 6 2 5 11 4 13 47 19 9 4 3 3 7 13 8 10 13 16 5 5 9 10 8 8 24 8 6 5 15 4 4 6 4 10 17 11 11 7 6 14 5 23 3 5 5 1 3 6 18 66 52 12 5 6 3 2 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 2 11 17 5 4 6 4 4 4 8 9 40 53 18 100 31 11 5 3 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 5H | 42 41 q 2H J 66 | 35 35 d 2H J 8 | 28 26 m 4H | 24 23 t 2H J 89 | 19 18 ddt 2H J 55 81 123 | 17 15 m 5H | 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. |
CNC(=O)c1ccc2ncc(C(=O)OC)c(Nc3ccc(OC)cc3)c2c1 | ir: 3 6 4 10 5 9 1 3 4 1 2 3 3 3 3 5 4 6 7 10 14 7 14 20 6 3 1 4 5 3 3 11 11 13 3 34 39 100 59 17 25 5 6 10 4 5 2 4 4 16 7 13 6 6 26 50 57 100 7 8 4 11 5 6 2 3 2 1 2 6 3 4 1 0 2 3 2 1 4 5 1 1 3 1 1 1 2 2 5 4 3 3 3 2 2 2 0 1 3 6 9 2 3 2 1 5 4 5 1 42 2 2 1 2 3 4 2 2 6 11 5 3 5 7 4 5 5 3 5 2 3 6 5 2 3 1 1 2 3 6 25 20 10 79 12 15 12 4 6 61 14 8 22 8 6 40 24 4 9 3 4 39 9 4 23 6 2 4 10 5 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 2 3 6 8 7 37 17 8 5 4 2 4 2 2 2 1 2 3 1 1 3 3 3 2 5 6 16 13 20 26 48 22 11 8 3 6 2 2 2 1 1 1 1 2 2 1 1 1 2 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 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 93 92 s 1H | 89 88 m 2H | 81 80 m 2H | 71 70 m 2H | 70 69 m 3H | 39 39 s 3H | 38 38 s 3H | 30 30 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1CN(Cc2ccc(N)c(F)c2)CCN1C(=O)OC(C)(C)C | ir: 15 7 48 30 46 7 23 8 19 12 7 21 6 4 6 4 2 5 7 6 10 5 3 3 3 5 4 3 2 3 3 2 3 4 6 5 5 5 7 4 6 5 4 4 4 3 4 3 3 4 4 7 6 7 20 16 16 6 3 5 4 6 6 2 5 7 18 16 6 4 3 3 3 4 4 3 5 8 11 12 8 7 4 3 4 5 11 8 5 3 4 5 14 5 3 3 4 4 9 14 15 6 3 3 4 4 3 4 3 3 3 3 5 4 4 10 11 15 16 5 7 5 7 7 4 5 5 9 8 7 4 8 13 12 6 7 7 12 4 3 3 3 3 3 3 3 3 2 3 4 9 42 5 7 8 32 100 7 6 10 4 0 15 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 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 4 3 3 3 3 3 2 2 3 3 2 3 3 3 3 3 4 3 4 3 4 3 3 5 5 5 7 21 7 19 7 10 6 4 3 3 4 3 2 3 3 3 2 3 4 2 2 6 39 39 7 2 2 3 3 2 3 4 5 2 53 43 8 5 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 3 2 2 2 3 3 3 3 3 3 3 3 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 71 70 ddt 1H J 9 17 92 | 69 69 ddt 1H J 9 17 121 | 68 67 dd 1H J 47 91 | 40 39 qdd 1H J 27 55 82 | 38 38 d 2H J 35 | 36 35 m 3H | 35 34 ddd 1H J 35 59 113 | 31 29 m 2H | 29 28 dd 1H J 27 106 | 26 26 dd 1H J 57 106 | 15 14 s 7H | 13 13 d 3H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(NC(c1ccccc1)c1ccccc1)P(O)O | ir: 0 3 3 5 2 3 6 3 4 5 3 2 5 3 4 3 2 3 5 2 4 4 4 5 6 2 4 6 9 5 9 12 27 21 15 5 4 5 11 9 19 28 21 6 8 5 5 5 3 6 4 6 10 11 4 3 1 2 3 2 5 3 4 1 2 3 2 2 7 8 4 2 4 3 6 7 3 4 5 4 4 5 4 3 3 4 3 8 8 47 100 22 16 13 10 26 30 9 5 7 3 3 1 3 16 11 17 7 9 6 5 9 7 5 1 4 4 5 4 2 2 3 4 4 4 5 5 3 12 7 8 9 3 2 4 14 4 3 1 1 1 2 10 9 6 15 2 3 1 1 1 7 2 3 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 1 1 0 0 0 1 0 0 0 1 1 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 1 1 1 1 0 0 1 1 1 2 3 2 2 8 7 13 25 29 23 8 6 11 25 39 58 30 6 3 2 2 1 1 3 3 5 6 19 22 3 3 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 0 0 0 0 0 0; 1HNMR: 73 72 m 10H | 67 66 s 2H | 50 50 dt 1H J 9 87 | 34 33 m 2H | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(-c2c[nH]c(CSc3nc4ccccn4n3)n2)cc1 | ir: 0 0 1 0 0 0 0 0 0 0 1 1 3 1 1 0 0 0 0 0 2 0 0 0 0 0 1 1 1 3 3 1 2 1 1 1 1 1 2 4 63 49 4 7 16 37 5 1 1 1 1 1 1 0 0 4 1 1 2 2 1 2 2 1 1 1 2 2 1 7 5 2 2 2 1 1 2 6 4 12 14 11 8 1 1 2 1 2 5 4 3 3 1 1 2 10 3 3 3 1 5 7 4 1 1 1 0 2 4 7 2 1 1 1 1 2 2 10 6 1 1 1 9 2 1 1 5 13 4 3 1 2 1 1 7 1 7 3 1 1 2 17 1 2 3 18 5 2 2 7 13 1 1 1 0 0 0 0 0 0 0 0 1 2 4 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 5 4 1 0 1 3 1 6 24 24 26 100 17 7 7 5 1 2 1 2 1 1 27 8 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 dd 1H J 13 78 | 90 90 d 1H J 49 | 78 78 m 2H | 78 77 m 2H | 76 75 ddd 1H J 13 79 90 | 75 74 m 2H | 74 73 m 1H | 73 72 td 1H J 14 78 | 46 45 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NO)C(=O)CCl)[C@H]3SC2)nn2nnnc12 | ir: 26 8 6 14 7 8 10 15 12 12 6 5 4 5 3 3 2 3 5 8 13 16 5 6 1 3 12 5 3 8 5 3 8 5 4 2 1 2 1 6 6 3 2 2 7 4 3 8 4 3 3 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 3 2 3 3 9 9 4 19 21 7 5 2 6 3 2 3 1 1 1 1 2 4 2 2 2 10 4 2 1 1 7 17 2 1 1 4 3 1 3 2 1 3 2 2 3 4 3 2 5 3 3 1 1 3 6 2 3 1 2 2 4 10 9 4 14 8 10 6 2 1 1 1 1 1 1 2 2 0 7 10 4 18 11 6 3 7 14 17 3 1 3 2 82 6 2 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 2 2 2 1 1 3 1 2 4 5 2 3 1 4 2 1 1 0 1 4 22 75 2 0 1 1 1 0 1 6 3 1 2 2 7 4 5 7 3 3 3 15 100 29 7 1 0 1 1 1 0 1 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 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 77 d 1H J 70 | 72 72 s 2H | 69 69 s 1H | 56 56 dd 1H J 51 70 | 52 51 d 1H J 53 | 46 46 s 2H | 41 40 s 3H | 37 37 d 1H J 152 | 36 36 d 1H J 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNC(=O)c1cn2c(-n3cccn3)cc(Br)cc2n1 | ir: 2 2 1 1 4 1 0 1 4 6 1 1 1 1 0 1 1 1 2 1 1 0 0 1 1 1 1 1 1 1 2 8 22 0 2 2 2 0 1 4 16 5 2 5 27 100 4 1 1 1 1 1 3 2 1 1 1 1 1 3 1 2 11 29 12 7 4 8 7 3 3 4 10 3 1 2 18 1 3 4 6 1 1 1 1 2 9 1 1 1 3 2 5 18 2 1 0 1 1 1 1 1 5 4 1 1 1 1 0 1 1 1 0 1 2 1 1 1 2 3 0 1 1 1 1 1 1 1 2 2 3 2 3 33 43 6 4 8 3 2 1 8 4 2 4 2 1 1 1 4 22 41 24 2 1 0 1 1 1 0 1 2 1 0 1 1 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 0 1 3 7 22 11 13 10 3 2 1 1 1 1 1 1 3 19 5 2 2 1 2 1 2 8 6 6 6 2 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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: 89 88 t 1H J 46 | 85 84 s 1H | 82 81 d 1H J 13 | 80 79 d 1H J 25 | 77 77 d 1H J 31 | 73 72 d 1H J 14 | 66 66 dd 1H J 25 32 | 44 43 d 2H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Nc1ccc(Br)cc1Cl | ir: 1 9 4 9 4 3 3 2 6 3 6 5 3 3 11 8 3 1 1 2 2 1 1 2 2 2 4 3 4 7 8 56 28 16 4 8 26 66 19 6 7 1 1 4 3 0 1 4 2 0 2 5 3 16 39 4 9 3 3 2 2 4 4 4 2 3 6 15 2 2 2 2 2 1 2 2 2 2 4 3 2 3 2 2 2 2 2 2 1 2 3 2 2 2 3 14 11 10 9 11 2 2 2 2 1 2 4 3 2 6 3 2 2 2 2 5 12 3 4 6 5 8 4 2 1 2 4 3 6 6 11 8 4 7 16 6 6 3 2 2 2 2 2 2 3 2 3 13 63 22 7 15 44 13 3 2 2 3 2 1 3 7 2 1 2 3 2 1 2 3 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 2 2 2 1 2 2 2 1 2 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 2 4 3 3 2 2 2 2 1 2 3 3 3 3 14 18 7 8 18 9 4 3 4 3 2 3 3 2 1 2 2 2 1 2 3 2 2 3 4 3 3 9 100 25 16 12 2 2 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 76 76 d 1H J 22 | 75 74 d 1H J 83 | 74 73 dd 1H J 22 82 | 69 69 s 1H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(OCC)C(CC)C(=O)OC | ir: 5 3 2 1 3 2 1 1 1 1 1 2 2 3 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 3 4 2 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 2 2 1 1 1 1 2 8 4 3 1 2 1 1 4 4 8 6 6 8 4 3 2 100 5 3 0 0 1 1 0 0 1 1 0 1 1 2 2 1 2 1 1 1 1 1 1 1 1 5 4 2 2 2 1 2 6 5 2 2 3 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 0 1 1 1 1 1 1 1 2 13 23 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 3 3 2 2 5 6 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 42 41 m 4H | 38 38 s 2H | 32 31 m 1H | 21 20 m 1H | 18 17 dp 1H J 83 125 | 13 12 td 6H J 7 68 | 11 10 td 3H J 16 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc(-c2cccc(Cl)c2)c(C(=O)c2cccnc2)c1C | ir: 3 3 5 16 6 4 3 3 2 2 2 2 2 3 3 19 3 2 2 2 3 2 7 2 2 2 4 6 6 6 13 14 17 4 11 42 7 6 4 8 5 2 3 6 6 60 30 13 3 4 2 2 11 5 4 6 48 14 4 2 3 3 7 21 7 8 80 16 28 9 18 4 4 4 11 4 8 5 17 5 6 5 3 3 4 2 2 3 8 11 2 2 2 4 3 2 2 12 4 2 3 2 2 2 3 2 2 19 4 3 4 5 40 11 1 23 8 5 10 6 16 8 23 6 9 8 2 3 8 8 14 69 19 7 3 4 4 5 16 81 48 15 5 2 3 3 8 3 3 3 6 55 5 14 18 43 36 4 3 40 11 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 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 3 4 4 4 3 3 3 3 2 4 4 3 8 5 21 11 5 14 100 37 37 5 0 6 7 4 2 2 2 2 1 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 90 90 t 1H J 17 | 88 87 ddd 1H J 16 27 49 | 81 81 ddd 1H J 18 26 75 | 76 76 m 2H | 75 75 dd 1H J 49 76 | 74 74 t 1H J 76 | 74 73 ddd 1H J 13 20 79 | 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. |
CCCc1c(OCc2ccccc2)ccc2c(OC)noc12 | ir: 5 4 5 4 8 6 20 21 12 7 3 6 8 4 9 6 6 9 4 5 6 3 5 7 5 6 4 4 5 5 43 46 13 15 7 6 5 3 9 60 59 15 10 5 9 3 3 5 3 0 3 7 5 0 37 38 13 6 4 4 3 9 11 4 4 8 10 8 15 21 4 3 3 3 5 6 8 5 7 5 3 2 4 8 3 3 3 5 45 27 4 4 2 4 11 3 6 11 4 7 3 3 3 3 2 3 4 5 3 6 6 4 3 4 4 4 3 8 18 14 9 32 46 49 3 6 7 18 13 9 2 5 4 14 14 17 4 7 29 21 10 3 48 65 15 7 5 5 5 3 4 7 6 3 8 69 5 4 3 4 16 7 2 2 3 3 3 2 2 3 2 2 2 3 2 3 2 3 2 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 2 2 2 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 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 4 4 4 3 3 4 7 5 2 4 5 6 4 5 17 35 51 47 66 100 29 17 15 4 3 4 5 3 6 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 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: 82 82 d 1H J 90 | 74 74 ddt 2H J 9 15 66 | 74 73 m 2H | 73 73 m 1H | 67 67 d 1H J 88 | 51 51 d 2H J 9 | 40 39 s 2H | 30 30 t 2H J 63 | 16 15 qt 2H J 63 75 | 11 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(OCc2ccccc2)cc1O | ir: 1 1 0 1 1 1 1 2 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 2 2 2 0 1 2 2 1 1 2 2 1 2 3 3 3 9 10 3 3 1 1 0 1 2 1 0 1 1 1 1 4 7 5 3 1 1 1 1 2 2 1 1 15 5 8 3 1 1 1 0 1 1 1 2 7 6 8 4 2 1 0 0 2 3 2 2 2 3 3 15 12 6 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 3 2 2 1 1 1 1 7 21 9 2 2 2 0 1 6 7 5 6 2 2 1 1 1 1 0 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 4 2 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 3 2 8 21 43 12 11 2 1 2 4 100 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 86 86 s 1H | 75 75 d 1H J 83 | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 68 67 dd 1H J 22 82 | 65 65 d 1H J 23 | 51 50 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1c(=O)c2nc(-c3cccc(/C=C/C(=O)O)c3)[nH]c2n(CC2CCCCC2)c1=O | ir: 1 2 4 4 3 3 3 3 2 4 4 8 2 3 2 1 2 4 3 9 18 26 67 7 4 5 6 4 2 3 6 3 6 4 3 1 1 2 2 3 6 11 7 36 22 7 4 10 3 3 2 1 3 6 14 4 3 4 8 3 4 4 2 2 6 3 2 1 2 4 2 2 1 3 2 6 8 7 23 11 12 8 9 1 3 3 2 2 3 2 1 1 4 9 3 2 3 2 1 3 3 2 1 1 3 3 0 6 10 4 1 7 7 3 2 3 5 3 6 8 5 5 5 5 5 3 3 2 2 4 3 10 9 5 3 8 3 11 23 8 15 7 9 11 12 43 2 8 8 3 5 3 2 1 3 24 3 1 1 2 2 100 3 2 1 0 4 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 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 0 1 2 1 0 1 2 1 0 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 2 3 3 3 3 2 2 2 5 6 2 16 2 8 15 9 4 3 1 2 3 2 1 21 32 3 2 2 2 1 1 2 2 1 1 4 5 4 2 3 8 14 6 7 3 1 1 3 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 81 80 t 1H J 21 | 80 80 ddd 1H J 12 21 81 | 78 77 ddt 1H J 9 20 79 | 76 75 m 2H | 64 63 d 1H J 165 | 42 42 d 2H J 55 | 39 38 t 2H J 70 | 20 19 m 1H | 18 13 m 14H | 10 9 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N2CCCC(CO)C2)cc1C(=O)Nc1c(C)ccc(C(=O)O)c1C | ir: 5 7 5 7 5 7 6 8 3 10 8 7 20 23 14 12 6 8 9 21 31 28 17 27 11 13 14 6 9 7 4 8 7 4 4 3 2 4 4 7 3 10 13 9 4 4 5 0 1 4 8 4 10 32 13 4 2 3 2 1 2 5 2 3 2 2 4 2 12 6 6 3 5 4 6 4 7 26 10 14 3 4 4 4 13 6 3 5 13 14 23 22 17 16 18 2 6 5 2 7 8 9 5 2 5 5 3 3 4 3 3 5 6 6 3 3 7 9 8 5 4 4 3 5 3 4 3 4 3 2 2 2 2 3 5 5 3 6 21 9 5 5 13 13 14 14 100 27 14 39 9 20 9 3 5 5 2 2 1 3 2 1 1 2 2 3 1 4 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 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 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 2 2 3 2 3 4 4 3 8 11 8 29 28 6 4 6 19 42 45 19 32 68 3 1 2 3 1 1 2 3 3 2 5 4 7 14 9 4 3 2 3 3 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 99 99 s 1H | 76 76 d 1H J 83 | 72 71 m 2H | 71 71 dq 1H J 9 83 | 69 68 dd 1H J 21 87 | 37 36 m 2H | 35 33 m 5H | 25 24 d 3H J 10 | 24 23 s 2H | 22 22 d 3H J 10 | 20 19 tp 1H J 50 66 | 19 16 m 3H | 14 13 ddt 1H J 63 88 127 | 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](CC(CN=[N+]=[N-])SSC(C)(C)C)C(=O)O | ir: 2 5 5 3 2 3 1 2 2 4 4 2 7 9 11 1 6 5 21 1 16 88 12 18 6 7 4 6 4 13 11 9 9 11 6 4 4 3 1 1 1 1 1 1 1 1 1 3 2 2 1 2 3 2 2 1 1 1 1 1 3 3 1 2 2 2 1 1 1 1 1 2 1 1 1 1 2 4 17 15 9 2 2 1 1 1 4 2 1 2 1 2 3 2 8 5 5 2 3 3 3 2 5 4 3 3 2 6 6 7 3 2 2 4 9 8 5 7 5 7 17 10 11 6 2 3 3 6 8 6 3 3 2 3 1 1 2 2 0 2 6 15 17 31 15 36 27 3 4 28 13 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 0 0 0 1 1 1 2 5 2 1 3 2 1 2 1 1 3 8 4 3 20 7 3 3 1 0 1 1 0 0 1 4 16 49 1 1 1 1 0 0 1 1 0 1 2 2 5 23 100 9 3 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; 1HNMR: 75 75 s 1H | 68 68 d 1H J 82 | 44 43 dt 1H J 55 81 | 38 37 dd 1H J 36 95 | 35 34 m 2H | 24 23 m 1H | 22 21 ddd 1H J 55 61 133 | 14 14 d 18H J 29 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=NN(c2ccc(Br)cc2)C(c2ccccc2)C1 | ir: 1 2 1 1 2 1 1 2 2 1 1 2 7 2 2 2 2 2 2 6 1 2 7 2 2 2 1 2 2 5 5 17 11 1 1 5 4 2 2 5 23 58 12 0 2 4 3 1 4 4 5 2 3 8 37 26 3 1 3 5 4 2 3 3 3 3 10 11 13 17 3 3 2 2 2 7 2 2 3 2 2 1 2 12 6 2 9 7 9 8 6 3 1 1 2 2 2 4 2 2 1 1 2 1 2 2 2 2 3 3 2 2 2 1 1 2 2 4 4 5 4 4 6 2 3 3 7 5 4 4 16 4 6 4 4 15 5 2 2 2 3 1 10 21 19 67 11 6 23 10 4 2 12 6 5 2 1 2 2 1 1 2 3 4 2 3 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 1 2 2 3 4 1 3 4 3 5 4 6 9 8 54 100 44 15 11 7 4 3 6 2 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 m 2H | 74 72 m 7H | 52 51 t 1H J 66 | 33 33 dd 1H J 66 141 | 27 26 dd 1H J 66 141 | 20 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1c(C)n(C(C)=O)c2cc(Br)c(F)cc12 | ir: 2 6 11 13 2 5 9 4 1 6 8 4 1 11 9 9 3 14 11 4 2 7 8 8 4 7 7 6 3 11 8 13 4 8 6 2 7 10 6 1 3 8 6 1 4 9 6 1 4 9 7 3 6 8 4 0 4 8 5 1 5 12 4 1 6 11 10 28 23 11 10 41 12 11 4 4 6 10 5 2 6 7 3 2 8 10 3 3 7 6 2 3 7 6 9 4 8 35 3 5 27 6 1 5 11 9 1 5 9 6 1 5 10 6 1 5 11 9 4 10 16 16 23 28 45 16 6 17 42 6 5 5 31 9 4 39 10 4 3 15 12 5 5 20 53 27 14 8 6 3 24 9 39 0 68 10 7 1 4 8 5 1 4 11 5 1 4 8 4 1 4 8 4 0 4 8 4 1 5 7 4 1 5 7 3 1 5 7 3 2 5 7 3 2 6 6 2 2 6 6 2 2 6 6 2 3 6 5 2 3 7 5 2 3 7 5 1 3 7 5 1 4 7 4 1 4 8 4 1 4 7 4 1 5 7 4 1 5 7 4 2 5 7 3 2 5 6 3 2 5 6 3 2 6 6 3 3 6 6 2 3 6 6 3 3 6 5 2 4 8 8 7 6 6 6 3 4 8 6 4 6 11 9 9 64 26 25 100 37 18 6 1 7 9 4 1 5 8 4 2 5 7 3 2 6 7 3 2 6 6 3 3 6 6 3 3 6 6 2 3 6 5 2 3 6 5 2 3 7 5 2 4 7 5 1 4 7 4 1 4 7 4 1 4 7 4 1 4 7 4 2 5 7 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 6 3 3 6 6 3 3 6 5 2 3 6 5 2 3 6 5 2 3 6 5 2 4 6 4 2 4 7 4 2 4 7; 1HNMR: 85 84 d 1H J 43 | 74 74 d 1H J 123 | 27 27 s 3H | 25 24 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC12CC1C(=O)OC2=O | ir: 1 2 2 1 1 3 3 12 2 7 4 2 1 2 2 2 3 4 5 2 2 2 3 11 10 14 2 3 1 3 2 2 1 2 2 0 1 2 2 1 2 3 2 2 19 16 7 1 2 3 5 2 2 5 4 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 5 8 4 1 1 2 0 1 6 8 2 3 2 1 1 7 8 7 1 2 2 2 2 5 9 20 8 1 1 1 0 1 2 5 7 7 20 9 10 2 2 1 1 1 1 1 1 1 2 3 4 9 2 1 1 2 2 2 3 3 26 100 42 21 27 20 19 16 3 2 1 2 2 4 16 4 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 5 1 3 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 2 4 9 6 2 10 8 5 8 9 3 4 3 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 35 35 t 1H J 37 | 25 25 dd 1H J 38 70 | 23 23 dd 1H J 38 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccccc1C=C(N=[N+]=[N-])C(=O)OC | ir: 12 10 2 10 5 5 4 4 4 3 6 6 3 1 1 2 1 3 5 3 11 6 7 5 5 4 4 2 7 10 6 4 6 3 3 0 11 5 11 12 11 46 48 16 9 4 4 1 2 2 1 1 2 2 2 2 2 2 1 3 3 5 7 7 5 3 4 4 2 1 11 6 13 4 9 18 9 3 1 1 2 2 2 3 2 3 1 1 2 2 1 2 8 10 7 4 5 5 5 3 16 4 3 4 4 8 6 4 2 1 1 2 3 3 6 2 3 3 4 2 2 2 1 1 3 4 7 10 7 1 2 2 14 50 9 0 6 74 13 9 8 6 4 2 3 1 2 36 94 38 17 5 2 1 6 3 2 2 8 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 9 7 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 2 1 1 2 1 1 1 2 2 1 1 1 3 5 8 12 34 58 100 22 2 2 2 2 1 1 2 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 74 dd 1H J 16 78 | 74 73 td 1H J 15 79 | 73 73 s 1H | 72 71 td 1H J 13 78 | 70 70 dd 1H J 12 81 | 41 41 q 2H J 63 | 39 38 s 3H | 16 15 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Nc1ccc(CNc2ccc(Cl)cc2)cc1 | ir: 6 14 6 9 9 18 24 17 17 8 5 7 8 9 7 7 3 4 9 2 2 3 2 2 3 3 5 2 4 12 12 9 12 17 11 4 8 2 2 2 2 3 2 2 2 3 2 3 4 8 7 6 6 12 33 63 24 11 4 3 2 3 1 2 3 2 1 1 3 19 2 1 3 4 4 4 3 2 1 1 1 1 1 1 2 2 3 6 3 3 1 2 3 3 2 2 9 31 12 3 5 3 5 28 36 12 3 2 2 1 1 2 2 3 3 3 4 5 1 7 6 3 3 2 2 7 11 4 3 1 1 2 2 2 1 1 3 8 9 15 13 7 20 5 5 6 4 37 100 18 21 21 11 45 7 3 3 2 1 2 2 0 6 12 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 1 1 1 1 2 2 2 2 2 1 2 2 2 1 1 2 3 6 5 6 73 41 23 12 8 5 6 3 2 2 2 2 2 2 3 4 2 2 3 2 2 2 4 11 31 66 52 31 16 6 5 2 2 2 3 3 2 4 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 s 1H | 76 75 m 2H | 74 73 dt 2H J 8 81 | 72 72 m 2H | 67 66 m 2H | 46 45 t 1H J 53 | 44 43 dt 2H J 9 53 | 42 42 q 2H J 64 | 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. |
CCOc1nc(=O)n(C(=O)NCCCl)s1 | ir: 13 3 3 3 6 4 2 2 1 2 3 27 8 2 1 1 1 1 2 2 4 7 3 2 6 100 7 3 7 6 11 12 30 24 61 7 2 6 3 0 1 2 5 3 2 2 2 3 5 11 4 1 1 2 2 2 3 4 1 4 1 3 14 3 1 2 1 2 1 7 3 2 10 21 24 5 19 8 4 2 2 5 4 1 1 1 1 1 1 1 1 2 2 4 11 1 2 2 2 1 12 15 4 1 4 1 13 2 2 1 1 2 4 8 5 4 7 7 5 8 5 6 3 16 16 18 7 12 9 4 2 6 3 6 20 3 1 2 2 1 4 9 10 10 31 16 29 20 7 1 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 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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 2 3 1 2 1 1 4 4 2 3 1 2 2 2 12 9 2 1 2 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 3 2 7 30 27 10 5 4 5 5 3 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 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: 90 89 m 1H | 44 43 q 2H J 59 | 37 36 m 4H | 14 13 t 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc2cn[nH]c2c1)c1ccc2nc(Nc3nc4c(s3)CNCC4)[nH]c2c1 | ir: 3 2 2 6 5 2 2 3 4 5 4 7 14 5 3 3 4 4 3 3 6 3 5 9 19 22 97 21 11 10 17 12 4 3 4 6 7 3 4 10 6 21 13 16 6 6 6 14 9 5 3 3 3 6 25 7 9 4 8 4 4 3 4 4 4 4 18 8 8 4 3 3 2 1 2 3 2 2 3 3 2 2 2 2 2 4 3 3 2 2 4 4 2 2 2 3 10 6 2 3 4 20 12 12 9 6 3 2 0 8 3 10 59 29 4 9 5 5 4 2 2 2 3 3 2 5 7 3 2 6 9 2 2 3 3 2 1 20 0 9 51 40 18 21 18 16 7 3 3 8 7 4 7 19 98 14 100 35 6 2 3 2 3 3 21 9 3 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 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 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 3 3 1 2 3 2 1 2 7 9 5 10 36 10 6 4 4 3 2 2 2 2 2 3 3 2 2 3 6 9 3 20 29 8 10 17 44 38 43 76 44 7 4 2 2 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 92 92 s 1H | 86 86 s 1H | 83 83 d 1H J 18 | 81 81 dd 1H J 19 87 | 79 78 m 3H | 78 77 dd 1H J 21 83 | 77 76 dd 1H J 21 87 | 41 41 d 2H J 44 | 34 33 p 1H J 45 | 32 31 m 2H | 28 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNc2cc(F)c3ncsc3c2)cc1 | ir: 9 10 12 12 4 6 6 22 21 32 16 13 5 9 8 5 5 6 4 5 6 12 8 7 5 2 2 3 3 3 2 3 4 3 2 3 5 4 3 3 3 3 4 4 3 2 3 5 3 4 6 7 17 25 28 38 12 5 7 7 5 6 5 12 11 10 35 36 23 21 5 6 4 2 3 3 3 2 4 2 2 2 2 3 2 2 5 10 5 3 3 4 8 2 4 4 10 43 21 5 4 3 3 4 20 6 2 5 8 6 19 11 2 3 3 3 6 9 13 6 5 4 4 4 8 7 6 7 3 3 3 3 2 2 2 3 4 4 20 27 20 5 3 20 61 30 7 6 6 6 8 8 5 3 5 6 31 5 4 2 2 3 9 7 3 5 3 0 2 4 2 0 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 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 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 3 1 2 2 2 2 2 2 2 1 2 2 2 2 2 3 2 1 2 3 4 3 3 6 13 11 36 100 30 9 8 6 8 7 5 5 3 3 5 5 3 5 5 4 3 3 5 7 8 11 25 44 85 48 18 8 6 3 3 3 2 3 3 4 3 3 2 3 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 92 92 s 1H | 73 72 dq 2H J 9 85 | 69 68 m 3H | 66 66 d 1H J 22 | 57 56 t 1H J 53 | 45 45 dt 2H J 9 53 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=NS(C)(=O)=O)SC | ir: 9 10 9 6 11 5 5 5 2 3 4 3 5 6 7 6 17 11 5 5 7 3 2 4 6 5 4 3 2 3 4 5 3 3 5 10 4 7 6 4 4 5 3 3 4 4 3 1 2 6 2 2 5 3 2 2 2 5 3 1 2 2 3 3 2 3 2 0 3 7 11 25 27 12 3 3 3 3 2 1 3 4 1 1 10 100 21 2 2 2 1 1 2 2 1 2 4 2 1 1 3 5 3 5 5 3 3 2 4 3 1 2 5 3 3 3 3 2 12 28 32 8 5 4 3 3 3 4 9 6 5 2 2 2 1 3 5 7 10 11 16 32 42 33 15 7 5 5 3 3 1 3 3 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 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 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 0 1 2 2 1 1 2 1 0 1 2 1 1 1 3 6 7 5 9 5 1 1 3 1 1 1 2 1 1 1 2 1 1 1 2 2 2 3 2 2 2 3 6 3 3 10 8 8 22 13 8 4 2 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 68 67 q 1H J 40 | 32 32 s 3H | 30 29 d 3H J 38 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(OCCCC(=O)O)c1C | ir: 1 0 0 0 0 1 0 1 1 1 0 1 3 3 5 2 3 2 4 7 11 7 14 12 6 2 1 0 0 1 1 1 0 1 0 0 0 1 1 0 0 1 1 0 0 2 1 2 2 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 0 0 1 2 7 4 8 6 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 0 0 0 0 1 2 2 1 2 0 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 4 4 4 6 4 4 1 1 1 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 0 1 1 1 3 3 2 5 1 2 1 1 2 2 1 2 11 100 65 12 3 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 t 1H J 79 | 67 67 td 2H J 10 77 | 41 40 t 2H J 61 | 26 25 t 2H J 93 | 22 22 d 3H J 7 | 22 21 m 2H | 21 21 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@@H]1Nc2nc(Cl)cc(C)c2NC1=O | ir: 10 13 18 10 9 6 6 1 0 1 1 1 0 3 4 7 10 12 8 7 1 2 23 27 2 2 3 2 1 1 2 4 3 6 18 26 27 5 4 9 5 4 3 2 3 5 2 2 2 2 1 0 1 1 2 1 5 3 1 1 1 2 1 7 3 6 2 2 1 1 10 5 2 3 1 3 5 4 0 0 1 1 1 0 1 1 1 0 1 1 1 2 22 2 1 1 1 1 1 1 2 4 17 4 1 2 1 10 14 13 2 2 3 5 0 1 2 2 2 2 3 2 0 1 1 2 3 2 1 4 9 4 4 8 3 4 3 15 14 14 2 1 4 11 15 2 10 100 19 10 3 2 1 1 1 1 3 20 23 1 1 1 1 1 0 0 1 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 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 1 1 1 1 1 1 2 1 1 1 1 1 1 3 5 1 1 1 1 1 2 3 4 3 12 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 1 1 1 3 4 9 33 56 18 4 3 3 2 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 86 86 s 1H | 68 68 s 1H | 50 50 d 1H J 73 | 49 48 q 1H J 76 | 37 36 s 3H | 31 30 dd 1H J 77 176 | 28 27 dd 1H J 77 176 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOC(=O)C=C | ir: 7 4 1 2 2 1 2 2 1 4 6 6 9 2 6 6 4 1 1 5 6 6 8 5 6 3 4 6 9 17 6 9 7 9 14 30 34 48 25 4 3 1 2 2 2 1 1 1 1 3 2 3 1 1 4 3 5 4 5 6 4 0 12 11 16 29 17 73 53 24 53 82 87 11 10 7 7 8 5 5 7 5 6 9 12 24 20 27 6 8 17 19 9 7 3 2 1 1 1 1 1 6 2 2 0 1 2 2 3 9 12 30 11 3 5 2 1 2 11 6 14 7 2 2 1 2 2 2 1 7 22 22 6 7 19 25 60 53 51 15 9 20 15 13 36 100 80 46 16 7 10 21 5 7 3 3 2 5 16 10 19 13 16 4 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 0 1 1 2 1 1 2 1 2 1 2 2 1 5 11 10 3 9 13 32 43 33 8 33 39 89 21 37 8 12 8 15 40 36 11 23 13 7 4 3 4 2 2 2 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 62 61 dd 1H J 108 170 | 61 60 dd 1H J 35 170 | 60 59 m 2H | 54 53 ddt 1H J 12 23 169 | 52 52 m 1H | 47 46 dt 2H J 14 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(N=[N+]=[N-])cc1 | ir: 5 4 2 6 5 6 4 3 6 5 6 8 7 5 1 2 3 2 1 1 1 1 1 1 2 1 2 2 3 4 6 4 6 4 4 3 2 3 2 3 22 9 3 8 8 6 6 12 25 0 5 6 4 3 5 18 9 10 4 3 2 2 2 4 2 1 8 12 9 4 2 2 2 2 2 2 4 4 9 2 3 2 2 2 2 1 2 1 3 4 5 3 3 3 4 8 11 5 4 10 3 3 2 1 2 1 4 4 8 8 4 2 2 2 1 2 2 4 6 6 4 2 1 2 3 6 4 4 6 3 4 4 6 3 2 17 1 1 1 2 16 10 7 22 17 4 3 1 2 2 3 19 14 2 3 10 2 1 1 2 3 12 2 2 2 4 1 2 1 1 1 1 1 1 1 1 1 1 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 2 1 2 1 2 2 2 6 4 3 10 6 15 24 100 44 14 7 4 3 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; 1HNMR: 74 73 m 3H | 72 71 m 3H | 71 71 m 2H | 71 70 m 4H | 70 69 dt 1H J 12 79 | 68 67 d 1H J 8 | 36 35 dddd 1H J 8 16 32 71 | 24 23 dp 1H J 71 79 | 9 9 td 6H J 16 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1cc(Cl)ccc1F | ir: 1 1 1 2 2 2 1 3 9 5 16 6 4 11 10 10 12 18 11 14 20 24 13 17 6 6 1 2 1 1 2 1 2 2 2 1 1 1 1 2 1 1 2 1 2 3 4 6 2 2 3 1 2 31 48 7 2 0 1 2 1 0 1 1 1 3 9 9 6 1 1 2 1 2 4 3 6 29 43 41 18 7 4 3 2 2 2 2 2 4 2 5 2 4 3 3 3 7 9 4 2 2 3 2 1 1 1 1 1 1 1 1 1 5 4 2 3 2 2 6 7 3 2 2 1 2 3 5 3 3 2 5 2 2 2 1 1 2 2 5 5 30 17 14 30 8 6 4 11 8 1 5 17 5 2 0 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 4 4 3 4 13 27 22 18 4 5 0 2 4 4 15 100 86 66 13 3 2 1 1 1 1 2 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 m 2H | 71 70 m 1H | 37 36 dd 2H J 7 32 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@H]1CCN(C(=O)OCc2ccccc2)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1 | ir: 7 7 5 12 6 45 13 12 22 9 6 5 5 7 9 8 6 6 5 6 17 10 13 7 7 7 14 14 16 13 12 22 23 27 39 19 41 43 53 0 45 25 20 43 13 6 7 11 8 9 6 13 11 6 6 6 11 14 7 4 9 8 9 24 24 12 8 9 17 19 7 6 7 7 5 10 12 11 9 7 8 6 8 6 5 6 9 8 12 11 7 8 6 7 11 10 11 17 12 8 7 6 5 7 11 26 12 12 16 29 56 25 35 15 26 13 4 11 8 10 18 22 9 16 10 10 12 9 7 6 13 11 28 51 17 63 13 11 6 6 8 13 22 100 31 23 37 82 16 8 18 62 24 24 9 5 5 5 5 6 5 4 5 5 5 5 5 5 5 4 4 5 5 4 5 5 5 4 4 5 4 4 5 5 4 4 5 5 4 5 5 5 4 4 5 5 4 4 5 5 4 4 5 5 5 5 5 5 4 5 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 5 4 4 5 5 4 5 5 5 4 5 5 5 5 5 5 4 4 5 5 5 5 5 5 4 4 5 5 5 4 5 5 4 4 5 5 4 5 5 5 5 5 5 5 5 5 5 12 20 10 14 8 9 10 20 21 15 45 38 43 51 38 17 15 7 6 6 6 4 7 9 5 6 5 6 5 5 6 6 5 5 7 9 18 25 45 10 9 6 6 5 5 5 5 5 5 5 5 5 4 4 5 4 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5; 1HNMR: 74 73 m 10H | 66 66 d 1H J 90 | 52 51 s 2H | 49 48 m 2H | 46 45 m 2H | 38 37 m 2H | 37 37 dd 1H J 13 122 | 36 35 m 2H | 35 34 m 2H | 22 21 m 1H | 21 20 m 1H | 21 20 m 1H | 19 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)on1 | ir: 1 0 1 3 2 1 2 5 1 2 1 1 1 2 2 1 1 6 21 12 5 2 2 2 2 2 4 6 13 49 17 0 2 24 47 15 3 1 3 2 12 4 0 3 2 18 79 8 2 1 1 1 1 1 2 4 4 1 2 2 1 1 3 5 1 0 2 3 2 9 17 23 14 29 3 7 4 1 1 1 1 1 1 1 3 1 1 1 0 2 11 13 5 1 1 1 7 7 10 1 2 10 2 1 0 1 1 1 1 1 3 32 7 3 1 1 2 2 3 5 4 2 2 3 4 2 4 1 1 2 4 2 8 2 1 1 1 3 9 2 1 1 1 3 36 76 30 13 2 1 1 1 65 3 2 3 12 21 5 2 1 66 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 0 0 1 0 1 0 0 1 0 0 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 4 2 2 1 5 9 7 9 4 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 4 5 8 28 100 55 38 7 2 9 3 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 84 84 s 1H | 81 81 d 1H J 82 | 81 80 s 1H | 75 74 s 1H | 60 60 s 1H | 23 23 s 4H | 15 15 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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