Output
stringlengths 5
127
| Input
stringlengths 850
1.64k
| Instruction
stringclasses 1
value |
|---|---|---|
Cn1nnc(NCc2cc(CC(F)(F)F)cc(CC(F)(F)F)c2)n1 | ir: 4 9 20 7 12 4 3 8 7 5 6 10 12 44 54 30 5 11 2 3 5 2 2 6 11 3 2 1 1 1 2 2 6 3 4 3 10 3 1 1 1 1 1 1 1 2 1 1 1 0 1 0 1 1 1 1 1 0 2 2 3 2 4 1 1 2 4 6 6 3 1 2 1 2 2 1 0 0 0 0 0 0 0 0 1 0 1 4 6 6 7 6 4 16 21 13 4 2 0 3 4 25 3 8 24 18 2 3 2 1 1 1 1 2 5 14 14 6 16 7 14 12 6 4 4 4 7 15 14 20 10 5 3 3 2 1 1 1 2 1 6 10 3 2 2 2 2 8 12 100 27 12 3 3 3 1 1 0 0 2 8 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 2 2 7 4 1 2 2 3 2 2 6 13 7 32 19 2 6 3 2 1 3 1 0 1 1 0 0 0 1 0 0 1 3 2 5 10 22 16 18 22 40 19 5 4 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; 1HNMR: 71 71 t 3H J 7 | 63 62 t 1H J 52 | 48 48 dt 2H J 9 53 | 43 43 s 2H | 32 31 qt 4H J 8 100 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1cccc(-c2c(Cl)cccc2Cl)c1O[C@H](C=C)COS(=O)(=O)c1ccc(C)cc1 | ir: 10 5 8 4 1 2 4 3 17 5 5 20 4 2 5 2 3 1 1 2 1 1 1 3 6 8 4 1 1 2 4 9 8 4 4 35 39 8 6 7 6 4 3 2 6 3 38 23 15 4 6 4 21 31 8 4 3 2 1 2 1 2 2 5 24 34 7 4 6 6 19 21 18 3 2 9 4 3 5 2 2 13 3 2 100 22 2 2 22 3 2 1 6 70 32 4 3 5 2 7 1 1 2 2 0 2 1 1 2 2 3 6 3 1 2 1 1 1 4 9 2 3 1 5 3 17 2 1 1 1 3 32 6 2 2 4 12 11 16 10 11 1 2 3 1 2 3 4 4 1 2 2 2 2 3 1 2 1 4 3 1 0 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 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 2 3 2 3 28 9 4 5 6 4 40 83 25 7 11 25 3 8 9 5 2 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 75 74 m 4H | 75 74 dd 1H J 68 92 | 74 73 dd 1H J 13 79 | 73 72 t 1H J 79 | 72 72 dq 1H J 10 80 | 60 59 dddt 1H J 8 79 110 165 | 59 58 ddt 1H J 66 101 167 | 55 54 dt 1H J 22 165 | 53 53 dt 1H J 23 112 | 51 50 m 2H | 50 49 m 1H | 44 43 ddd 1H J 9 51 123 | 42 41 ddd 1H J 9 51 123 | 33 33 dq 2H J 14 70 | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Oc1ccc(-c2cccc(N)n2)c(C2CCC2)c1)C(=O)N(C)C | ir: 9 4 6 5 3 2 2 7 11 7 4 5 9 4 9 3 5 2 2 4 5 2 6 3 2 2 5 2 3 2 6 3 6 6 12 13 15 4 3 4 3 3 3 2 2 10 32 10 6 0 4 5 3 5 9 5 2 2 1 2 3 1 2 3 4 5 3 3 5 10 4 3 2 3 2 3 1 2 3 3 6 17 5 2 3 3 1 2 2 1 2 3 3 1 2 3 1 1 1 1 5 2 9 2 1 2 7 4 1 1 2 2 2 5 2 1 1 3 2 1 2 2 1 4 4 2 3 2 2 6 6 4 3 5 12 2 15 9 21 3 1 2 2 7 14 3 5 26 41 32 35 10 3 10 9 3 27 100 5 4 1 4 2 8 12 2 2 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 1 1 1 1 1 1 1 1 0 1 2 2 1 2 3 1 1 5 6 5 8 10 62 26 14 6 3 1 1 1 1 1 1 1 1 1 1 3 4 3 16 30 2 1 1 2 1 1 1 1 1 2 13 65 1 1 1 2 1 3 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 77 t 1H J 76 | 76 76 d 1H J 92 | 75 75 dd 1H J 12 78 | 69 69 dd 1H J 22 92 | 68 68 dd 1H J 8 22 | 68 67 dd 1H J 13 75 | 53 52 q 1H J 59 | 51 50 s 2H | 33 32 m 1H | 29 29 s 5H | 20 19 m 2H | 18 17 m 5H | 14 14 d 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC(=O)OCC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1 | ir: 5 6 6 9 9 11 9 10 5 3 5 6 3 2 3 1 1 1 1 1 1 6 2 1 3 1 4 14 50 7 7 4 12 7 5 1 1 2 6 30 37 1 7 17 4 4 1 1 1 1 1 1 1 2 1 2 4 2 0 1 1 1 1 1 7 3 2 5 6 43 14 16 3 3 2 1 5 3 6 1 1 1 1 2 3 27 11 2 7 14 7 6 6 2 2 1 6 6 11 6 4 4 2 5 5 8 6 5 9 5 3 4 4 15 11 12 9 5 6 3 8 5 8 4 4 5 4 6 4 5 6 5 2 2 2 48 3 2 2 2 2 4 23 21 29 43 21 6 5 100 3 5 2 1 1 1 1 0 1 2 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 2 2 3 2 3 5 4 7 2 2 6 4 6 15 24 23 31 65 42 15 3 3 2 2 2 3 1 2 1 0 1 1 0 0 1 1 1 1 1 3 6 31 10 2 4 3 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 5H | 73 72 m 5H | 52 51 m 2H | 48 47 d 1H J 81 | 43 43 s 2H | 36 35 dp 1H J 58 81 | 33 32 m 2H | 32 31 m 1H | 31 30 m 1H | 29 28 m 1H | 13 13 d 5H J 130 | 11 10 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCC(Br)c1ccc(C(F)(F)F)cc1 | ir: 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 3 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 1 1 0 1 1 0 0 0 1 3 3 3 1 1 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 3 4 7 6 3 9 3 4 2 2 1 1 3 2 6 1 1 0 0 0 0 0 0 0 1 1 5 4 0 0 0 0 0 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 1 4 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 2 3 6 18 6 2 3 4 7 7 7 100 12 5 5 4 2 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 dq 2H J 14 71 | 75 74 m 2H | 51 50 m 1H | 44 43 dt 1H J 52 128 | 41 40 dt 1H J 52 128 | 36 35 t 1H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Br)c(OC)c(Br)c1 | ir: 5 5 8 7 7 6 12 6 6 3 5 4 3 4 3 2 1 4 3 3 13 11 4 3 2 19 20 3 2 3 2 2 2 3 4 7 5 6 20 7 4 3 2 2 2 3 3 2 2 2 3 3 2 2 2 2 2 2 2 3 2 8 13 9 11 2 29 45 33 21 3 0 3 4 2 4 4 4 3 1 2 3 4 2 3 2 1 2 3 3 2 3 3 13 16 4 3 2 3 2 3 2 1 12 13 3 1 2 3 2 1 3 3 3 2 32 100 31 8 5 5 3 3 9 54 26 7 6 5 2 1 2 3 2 3 17 8 6 2 4 6 4 2 2 30 81 24 3 4 5 4 3 3 1 2 5 2 1 2 3 4 5 3 3 2 1 2 3 2 1 2 3 2 2 2 4 2 1 3 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 2 2 2 1 2 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 1 2 2 1 2 2 2 1 2 2 2 2 2 3 3 2 2 2 2 2 2 3 2 2 2 5 3 7 15 2 79 41 27 30 2 2 2 4 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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; 1HNMR: 81 81 s 2H | 39 39 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(cc1C=O)CCO2 | ir: 1 4 12 18 7 10 18 6 1 4 5 3 0 5 16 10 3 4 4 16 3 13 21 2 1 9 14 4 2 5 5 8 3 4 12 1 2 5 4 1 8 12 4 2 2 5 3 2 4 12 7 5 4 8 4 0 4 9 14 25 11 22 22 35 36 15 15 8 36 64 31 16 47 12 4 2 5 8 4 3 5 5 2 2 5 4 2 2 5 6 6 5 41 21 10 89 100 27 9 6 4 3 3 3 4 5 4 10 23 20 34 21 24 13 10 6 8 8 5 6 8 3 3 5 6 4 3 5 6 7 2 7 5 3 3 8 14 28 22 5 4 2 2 5 4 3 4 5 4 2 3 6 47 48 13 71 61 9 64 8 3 6 24 7 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 2 3 7 6 15 9 6 5 5 8 6 8 5 4 8 28 11 15 54 69 15 60 15 5 3 5 5 2 2 3 4 3 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4; 1HNMR: 77 77 s 1H | 69 68 d 1H J 6 | 45 44 t 2H J 41 | 32 31 td 2H J 9 42 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(O)CC[C@H]2CC[C@H]21 | ir: 5 6 10 11 5 8 11 5 4 4 5 4 5 5 6 3 2 4 4 3 2 4 5 3 3 5 3 2 2 3 4 1 4 3 2 2 1 3 5 1 5 10 15 4 4 4 3 2 3 14 4 9 7 5 10 7 4 11 6 4 4 16 11 16 8 21 5 0 4 4 7 6 16 20 32 44 25 73 74 28 19 14 17 25 22 9 6 17 26 22 16 19 18 8 7 6 11 9 7 39 65 58 62 22 23 13 5 13 14 9 10 5 6 9 6 9 3 5 7 6 8 9 4 5 13 17 23 35 17 12 16 15 21 7 6 10 7 3 2 3 3 1 0 2 2 1 0 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 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 0 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 3 3 2 2 3 5 14 6 6 9 13 19 24 14 9 15 21 24 30 54 56 17 10 6 8 5 13 30 28 87 100 43 37 9 10 5 3 6 3 4 6 6 5 5 5 9 3 6 7 6 3 4 5 6 5 7 5 5 3 2 4 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 28 27 dddtd 1H J 15 32 50 64 108 | 27 26 s 1H | 19 17 m 6H | 16 14 m 3H | 12 11 d 3H J 14 | 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(Sc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1 | ir: 4 7 16 2 1 5 3 8 2 7 7 26 7 4 3 3 2 3 4 2 2 3 9 5 2 2 2 2 1 2 2 2 2 3 11 36 6 6 3 1 5 6 7 13 2 3 2 1 2 2 31 1 2 4 6 4 11 6 2 0 2 3 3 2 9 8 22 6 5 4 1 1 2 2 1 1 2 2 2 1 4 2 2 8 16 11 8 8 2 3 1 1 2 2 1 2 19 5 2 4 5 2 1 4 21 17 8 5 2 4 2 2 8 3 5 6 15 3 5 11 8 19 15 14 7 2 6 7 6 6 6 10 3 75 1 3 5 3 2 2 3 1 1 2 2 8 2 2 3 6 8 59 3 7 100 3 2 37 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 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 0 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 3 2 1 2 3 2 1 2 4 2 2 2 3 5 4 28 12 8 23 9 5 4 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 86 85 s 1H | 84 84 s 1H | 81 80 m 2H | 77 77 m 1H | 38 37 ddd 2H J 49 77 125 | 35 34 ddd 2H J 49 77 125 | 34 33 p 1H J 49 | 32 32 s 3H | 23 22 ddt 2H J 49 77 120 | 20 19 ddt 2H J 49 77 119 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Nc1cnn(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 | ir: 4 25 4 21 8 7 10 7 5 8 9 7 36 20 9 9 10 44 39 14 14 16 9 9 9 5 4 4 5 5 4 4 5 5 16 6 12 6 6 4 6 5 44 18 18 100 87 38 15 96 15 16 29 25 33 36 32 13 12 8 4 23 14 3 36 12 9 11 19 25 16 9 9 6 5 8 12 6 5 5 5 8 4 11 47 34 18 40 75 12 6 8 5 6 6 4 6 6 7 29 10 13 8 19 30 12 0 7 9 8 8 20 15 11 3 5 11 16 18 32 38 50 24 18 16 17 6 6 5 8 11 9 9 14 7 5 4 4 5 6 25 13 6 5 20 58 70 25 26 15 13 5 9 14 10 5 5 4 4 7 7 14 29 6 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 4 4 3 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 4 4 4 3 3 4 4 3 4 4 4 3 4 4 11 5 5 4 4 4 4 5 5 4 4 8 12 8 15 7 15 72 21 8 17 43 7 7 5 5 6 6 5 4 4 5 4 4 5 5 4 5 7 15 11 26 60 45 89 97 18 8 7 4 4 4 5 4 4 4 4 4 3 3 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 3; 1HNMR: 100 99 s 1H | 95 95 s 1H | 82 81 d 1H J 18 | 80 79 m 2H | 78 77 m 4H | 74 74 m 2H | 22 21 s 3H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C)O | ir: 3 3 2 1 1 2 1 3 3 4 6 3 6 4 3 7 9 6 3 8 6 6 6 3 2 2 3 3 4 9 3 8 5 10 21 5 2 2 2 5 9 31 16 14 5 4 6 5 3 1 2 2 6 5 2 1 2 0 1 2 10 5 1 1 2 6 3 6 7 5 8 9 3 1 5 3 8 6 7 3 3 3 6 4 2 1 2 1 3 7 10 17 15 4 3 6 7 3 2 2 1 2 2 2 2 3 3 4 1 3 2 7 6 9 9 10 23 10 3 7 3 2 6 8 7 5 6 5 5 2 3 2 2 2 5 25 22 12 6 3 1 1 3 36 46 6 2 5 1 1 1 1 3 6 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 9 11 18 43 36 14 4 3 3 14 58 9 3 2 1 2 0 0 1 1 2 2 11 100 23 5 2 2 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 73 73 m 5H | 73 73 s 10H | 50 49 d 1H J 84 | 41 40 qd 1H J 48 59 | 39 39 ddq 1H J 15 55 84 | 37 37 s 2H | 36 35 d 1H J 46 | 12 12 dd 3H J 15 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C(=O)OCc2ccccc2)cc1N(C)C | ir: 6 4 3 1 3 2 1 1 6 6 9 3 9 10 3 3 3 2 5 2 2 2 4 9 11 4 1 1 3 1 3 3 1 1 1 1 2 1 29 3 6 18 3 1 1 1 1 0 1 1 1 1 1 1 14 8 2 0 11 0 1 1 1 1 1 1 6 5 13 11 2 0 1 2 1 6 3 3 4 6 3 3 1 1 12 3 1 2 3 3 6 17 8 4 2 2 1 3 4 2 1 1 0 1 1 1 1 1 1 1 1 4 5 24 4 11 12 3 5 4 3 2 8 4 6 4 1 5 2 2 3 1 1 5 3 2 2 5 1 2 2 5 10 40 2 9 44 31 7 1 4 2 4 10 3 1 1 1 1 1 0 1 1 0 3 0 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 3 3 2 9 12 16 100 41 8 5 2 2 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 m 2H | 75 75 d 1H J 17 | 74 73 m 5H | 73 73 m 1H | 53 52 t 2H J 8 | 39 38 s 3H | 30 30 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)[C@@H]1[C@H]2CCC(=O)[C@H]21 | ir: 1 1 2 1 1 2 2 2 4 3 6 3 3 3 5 3 2 2 4 14 21 10 14 5 5 1 2 2 1 1 1 1 1 1 1 2 1 2 5 7 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 5 12 16 24 10 8 4 2 2 2 3 1 6 5 2 1 1 1 2 2 1 2 1 2 1 2 2 2 1 1 1 1 2 2 2 6 3 2 3 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 5 5 2 1 1 2 2 3 5 3 5 11 26 8 5 6 13 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 4 8 8 5 2 2 1 1 2 1 0 2 4 62 100 24 2 3 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 31 30 dd 1H J 64 92 | 27 26 t 1H J 89 | 25 24 m 3H | 20 19 dddd 1H J 27 44 60 130 | 18 17 ddt 1H J 44 60 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2cc3c(cc2nc1-c1ccccc1)OC(F)(F)O3 | ir: 0 1 1 2 1 1 2 2 4 7 7 1 1 0 1 3 3 1 1 1 1 1 1 2 6 20 23 11 16 17 12 3 3 5 7 4 1 3 2 1 17 10 4 3 4 23 17 4 1 0 1 0 1 1 0 0 0 1 0 0 0 0 2 1 7 15 12 36 20 8 1 0 1 1 0 1 1 1 0 3 3 1 0 0 1 5 4 1 1 1 1 2 3 5 5 36 54 32 5 22 13 5 13 9 2 11 17 4 10 9 1 1 3 7 1 1 0 0 1 1 2 1 1 2 2 2 1 2 2 5 2 1 2 19 21 18 0 2 5 13 56 4 14 4 6 6 2 2 2 1 1 1 8 57 5 1 3 26 7 1 0 0 0 1 0 8 5 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 2 1 1 3 9 18 100 33 5 5 3 3 1 1 1 2 2 1 1 0 0 1 2 1 1 1 1 2 4 9 41 50 15 10 3 5 2 2 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: 79 79 m 2H | 75 74 m 5H | 72 72 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(NCc2ccc(C(F)(F)F)cc2)nc(NC2CCCCC2)c1C | ir: 1 2 5 7 5 7 5 3 4 5 6 2 2 4 15 18 21 8 23 6 8 4 3 2 3 2 3 5 4 4 2 2 4 2 3 5 9 30 74 25 8 7 3 1 1 4 3 1 1 2 3 2 5 2 10 2 8 6 2 0 1 2 1 1 1 1 6 1 3 7 3 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3 1 1 1 3 7 0 1 1 1 1 1 2 9 18 3 2 1 1 1 1 3 5 4 5 5 11 34 8 7 2 3 5 3 6 8 5 7 3 8 7 3 3 4 1 3 1 2 2 1 1 2 9 23 22 11 3 3 1 2 3 14 3 6 4 7 100 25 29 62 10 4 3 2 2 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 2 2 2 2 1 2 1 2 2 3 5 5 11 25 14 3 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 4 9 21 59 56 11 5 4 2 1 1 1 1 1 1 1 1 0 0 1 1 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 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 dq 2H J 14 74 | 74 74 dt 2H J 9 72 | 63 63 t 1H J 52 | 52 51 d 1H J 75 | 48 48 dt 2H J 8 51 | 34 33 dp 1H J 52 75 | 25 24 s 2H | 21 20 s 2H | 19 18 dddd 2H J 51 60 84 134 | 17 15 m 5H | 15 14 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1=C(c2ccccc2)c2ccccc2C1=O | ir: 0 4 4 3 0 3 5 3 9 11 20 21 22 64 66 4 1 7 15 48 46 44 88 51 8 7 8 8 6 11 22 5 8 10 21 7 5 47 24 1 10 80 58 10 4 1 4 7 5 3 5 8 4 3 5 3 3 4 2 2 3 4 4 3 6 6 4 5 18 13 5 4 7 14 40 47 33 74 28 4 5 8 6 10 24 31 9 8 16 11 4 3 3 2 2 2 3 3 2 3 3 6 4 5 3 3 3 8 11 2 2 2 3 3 2 2 4 3 2 4 5 5 6 18 8 4 100 59 0 3 3 2 3 5 9 10 3 5 7 5 5 20 4 7 10 32 36 6 10 60 60 11 7 26 25 12 14 7 4 2 2 7 8 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 3 2 2 2 3 2 2 2 2 2 2 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 3 2 2 3 3 2 4 10 3 6 3 11 42 74 29 12 8 21 8 5 4 3 21 23 11 7 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 88 88 dd 1H J 16 79 | 81 81 dd 1H J 16 79 | 77 77 td 1H J 16 78 | 76 75 m 3H | 75 75 m 2H | 74 74 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc2c3c1CCCN3CCCC2 | ir: 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 2 2 0 2 3 4 1 1 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 2 2 1 0 1 1 1 1 1 1 1 3 4 3 6 2 1 1 1 1 1 1 2 2 1 0 0 0 1 0 0 0 0 0 2 1 1 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 3 4 2 1 1 0 2 2 0 0 0 3 4 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 2 2 1 3 5 2 1 0 0 0 0 2 100 91 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 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 67 66 m 2H | 64 63 d 1H J 90 | 34 34 m 2H | 33 33 t 2H J 61 | 29 28 m 2H | 28 27 m 2H | 20 19 m 2H | 18 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OCC(COCc2ccccc2)O1 | ir: 1 2 2 4 4 6 9 6 12 7 1 7 3 2 1 2 0 2 1 2 1 7 5 1 1 0 1 1 2 2 8 5 3 4 1 3 1 4 5 100 12 2 1 3 8 2 1 5 2 2 2 1 1 3 1 0 1 6 6 5 7 3 2 2 2 2 3 21 21 4 3 3 8 4 6 2 15 6 19 2 1 1 0 0 1 1 0 2 9 3 1 1 4 2 2 5 6 13 22 3 6 8 29 15 3 2 2 1 1 1 1 1 1 1 1 1 1 4 2 1 5 3 3 3 3 5 15 17 17 8 2 2 2 1 9 64 1 2 1 1 1 5 7 15 4 3 2 4 0 1 1 18 8 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 1 2 1 1 1 1 4 3 1 2 0 2 8 8 10 49 35 25 49 32 17 5 4 1 6 4 1 4 4 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 6H | 46 45 m 2H | 42 42 m 1H | 40 39 dd 1H J 38 116 | 37 37 dd 1H J 38 115 | 36 35 dd 1H J 32 118 | 35 34 dd 1H J 31 117 | 14 14 s 2H | 14 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2)NCc1cccs1 | ir: 1 3 2 4 17 11 11 12 2 9 10 5 6 9 4 6 21 10 13 3 2 4 4 6 7 5 6 2 2 2 2 7 5 4 5 4 5 7 3 5 3 4 7 4 3 1 3 4 7 8 15 41 24 21 15 5 11 11 6 5 4 1 1 1 1 1 1 1 1 2 4 5 2 0 1 1 1 0 0 1 0 1 2 1 2 4 11 2 3 18 12 12 3 4 6 15 4 8 13 11 12 13 4 4 3 3 6 3 4 6 11 15 25 22 7 21 22 16 19 17 15 17 10 19 12 8 13 9 2 4 10 7 5 20 11 27 18 12 4 6 17 8 13 7 8 3 8 4 4 5 5 39 1 4 2 2 5 2 1 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 2 1 1 2 2 1 1 2 2 1 2 9 6 6 16 11 7 4 8 7 16 22 36 36 47 100 35 17 8 9 2 2 2 2 1 1 1 2 0 0 1 2 2 2 2 4 6 7 5 5 8 21 9 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 78 77 dq 2H J 14 109 | 75 75 t 1H J 45 | 75 74 dd 1H J 17 52 | 71 70 ddt 1H J 9 18 64 | 70 70 dd 1H J 52 63 | 46 45 dd 2H J 9 46 | 44 43 s 2H | 21 20 ddd 2H J 51 75 121 | 19 17 m 5H | 17 16 m 2H | 16 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1=C(C)Cc2ccc(N(C)C)cc21 | ir: 33 7 7 6 8 3 8 4 7 3 4 2 3 5 9 9 11 4 3 6 5 5 3 5 4 6 2 2 4 3 3 6 6 2 2 3 4 2 2 2 2 2 2 2 2 2 2 4 3 2 3 5 18 100 10 2 5 3 11 15 6 15 12 11 13 4 9 17 20 23 15 9 7 24 8 13 8 9 6 3 4 4 4 4 7 22 9 9 14 9 8 4 13 7 15 12 13 13 16 16 18 11 14 7 4 3 2 3 4 3 7 5 4 6 6 6 4 7 16 17 18 26 9 8 8 13 12 6 5 7 4 4 6 4 7 3 5 4 3 4 5 6 13 19 26 12 5 9 5 5 28 18 8 5 4 7 3 3 2 1 2 3 2 0 49 0 2 3 3 1 1 2 1 1 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 2 3 4 4 3 2 3 14 16 8 5 5 6 9 10 33 30 31 30 32 47 26 6 3 4 5 4 2 2 2 2 1 2 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 70 dq 1H J 7 80 | 69 69 d 1H J 22 | 68 67 dd 1H J 22 81 | 39 39 s 2H | 37 37 s 3H | 34 33 d 2H J 8 | 29 29 s 6H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCn1c(N(C(C)=O)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O | ir: 3 2 3 3 2 2 1 3 2 1 0 1 1 1 1 2 4 2 1 7 4 1 1 2 1 1 1 2 8 12 5 2 1 2 1 2 2 1 5 3 2 4 1 1 4 2 1 4 3 2 2 1 3 2 1 1 1 1 1 4 11 1 5 5 2 6 4 10 5 16 8 10 2 3 5 5 5 1 2 9 1 1 1 1 2 9 17 2 1 1 2 2 3 3 4 2 1 3 4 6 1 1 2 2 1 3 7 3 2 1 1 2 8 5 3 4 2 2 2 1 2 2 2 1 1 1 8 11 6 2 6 1 1 3 1 4 3 30 40 4 4 2 3 68 2 1 9 2 9 5 2 5 43 3 1 0 1 1 1 3 3 7 3 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 0 1 2 2 2 1 1 2 1 1 4 14 4 7 11 7 3 3 1 5 2 5 9 10 100 29 5 2 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 94 93 s 1H | 71 71 d 2H J 21 | 67 67 td 1H J 8 24 | 54 53 s 2H | 36 35 q 2H J 62 | 26 25 q 2H J 77 | 23 23 s 6H | 22 22 s 2H | 12 11 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2sccc2C1 | ir: 5 5 11 24 40 26 20 20 13 23 45 45 19 14 17 14 7 3 2 1 1 1 1 2 1 0 2 1 1 1 1 1 1 2 2 1 1 1 4 4 5 16 48 24 34 5 3 14 1 2 3 4 5 3 3 3 2 2 3 3 3 4 9 7 2 0 1 1 1 0 1 3 1 2 2 11 2 1 0 0 1 1 1 1 1 5 24 5 6 17 18 3 3 5 2 2 4 4 4 5 7 4 15 41 9 6 2 2 3 3 3 3 4 11 11 10 18 27 20 19 4 38 41 15 3 4 12 35 8 27 37 73 29 7 4 8 31 67 32 13 7 4 4 1 1 2 2 1 1 9 62 61 16 11 1 1 1 1 1 1 1 0 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 2 0 1 1 0 1 2 2 2 5 6 5 6 8 5 4 3 4 5 3 6 17 33 18 38 10 7 14 58 100 7 2 2 2 0 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 d 1H J 57 | 68 67 dt 1H J 9 58 | 45 45 d 2H J 8 | 37 37 dd 2H J 42 49 | 30 29 dd 2H J 42 50 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)n1c(O)nc2ccc(Cl)nc21 | ir: 1 1 4 2 1 1 2 1 2 5 11 15 0 2 1 3 11 16 6 7 2 4 1 1 1 1 1 2 6 9 2 2 1 1 1 0 0 1 1 4 18 3 1 1 1 1 1 0 1 1 1 1 1 2 13 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 3 3 3 8 11 4 2 1 0 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 3 2 1 1 1 1 1 3 3 3 2 2 1 1 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 2 13 10 0 1 13 0 2 1 0 0 1 2 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 2 3 3 1 1 1 1 1 1 1 65 100 6 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 77 | 78 77 s 1H | 74 73 d 1H J 75 | 45 44 dtdd 1H J 17 35 51 66 | 19 18 dqd 2H J 51 66 117 | 17 16 dqd 2H J 51 65 116 | 9 9 td 6H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N(C)C(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 | ir: 1 1 1 2 2 4 7 6 4 6 6 3 3 2 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 3 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 2 5 7 5 2 7 4 4 2 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 13 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 1 3 4 3 2 2 4 3 0 100 60 23 6 2 0 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 71 m 2H | 69 68 m 2H | 53 52 d 1H J 59 | 47 47 t 1H J 45 | 46 45 dt 1H J 10 70 | 43 43 dtd 1H J 9 61 71 | 43 42 d 1H J 53 | 41 40 dttd 1H J 7 18 53 61 | 40 39 m 1H | 38 38 s 3H | 38 37 dddd 1H J 18 38 46 121 | 35 35 m 1H | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCNC(=O)C2)n1 | ir: 5 2 1 1 2 6 2 1 3 6 3 2 1 2 0 1 1 1 2 1 2 2 13 15 3 17 25 13 7 6 6 1 9 12 12 9 100 37 12 5 11 10 5 1 2 3 3 3 3 4 5 10 1 3 4 21 5 8 9 4 3 6 26 2 4 3 3 6 6 11 3 1 2 2 1 0 7 1 2 4 6 2 2 2 1 1 2 1 3 1 1 2 2 2 2 4 5 4 1 2 2 2 1 1 2 35 2 6 6 3 2 25 8 11 2 2 2 3 3 5 3 7 3 3 3 31 7 46 6 2 6 3 18 16 39 21 4 2 4 8 17 3 2 2 4 2 8 7 18 6 3 11 12 43 48 11 10 4 4 3 6 11 4 0 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 5 3 2 5 5 3 4 5 4 17 2 2 3 2 1 1 2 1 1 1 2 2 1 3 4 2 4 8 15 36 47 92 12 13 4 6 4 3 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1; 1HNMR: 89 89 s 1H | 89 88 t 1H J 16 | 86 86 d 2H J 18 | 78 78 d 1H J 84 | 76 76 dd 1H J 7 84 | 74 74 s 1H | 64 64 t 1H J 35 | 40 40 s 2H | 39 39 s 3H | 38 38 m 2H | 35 35 m 2H | 22 21 pd 1H J 7 56 | 15 14 dddd 2H J 7 57 71 99 | 12 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(OC(C)C2CC2)c1 | ir: 10 13 7 5 7 6 5 3 6 5 4 4 4 4 1 5 5 3 8 8 5 2 2 5 13 5 1 4 3 3 11 20 5 2 2 4 5 5 6 4 10 21 7 5 3 1 16 100 60 6 3 3 3 1 2 3 3 1 2 3 5 2 13 4 3 2 3 10 32 28 5 7 3 4 12 20 13 16 14 15 8 4 6 4 5 5 10 6 2 2 3 3 1 2 3 3 5 4 3 3 1 2 3 2 2 2 3 2 2 3 4 4 2 5 23 20 31 11 4 12 2 7 6 13 3 12 4 10 7 3 3 2 1 3 3 2 2 2 2 3 14 12 3 3 8 67 75 18 12 8 15 15 3 6 3 7 10 4 2 0 2 4 3 2 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 2 3 3 2 0 2 4 2 0 2 7 15 29 9 16 12 3 28 60 59 14 13 8 6 4 3 3 2 1 2 2 2 1 2 3 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 77 76 ddd 1H J 10 21 79 | 75 74 t 1H J 19 | 74 73 m 1H | 70 69 ddd 1H J 10 18 84 | 42 41 dq 1H J 44 59 | 39 39 s 2H | 15 14 ddddd 1H J 15 48 64 79 126 | 13 13 dd 3H J 15 44 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1(c2ccc(-c3oc4nccnc4c3-c3ccccc3)cc2)CCC1 | ir: 7 10 4 7 5 5 4 5 12 63 15 5 6 15 6 5 9 5 7 6 9 6 5 10 5 5 5 9 22 40 5 8 17 18 8 14 8 11 7 11 43 15 16 5 5 6 5 4 6 6 5 4 4 8 6 0 100 13 10 5 7 7 7 6 8 5 4 10 8 12 6 6 6 5 5 7 5 14 6 4 5 5 5 9 5 8 4 23 11 5 5 5 6 6 5 8 6 9 10 6 6 5 4 4 5 5 4 16 7 5 4 6 7 5 4 6 36 7 4 8 7 6 4 5 5 13 5 7 6 7 10 18 14 8 8 13 6 8 10 5 5 5 7 9 31 28 12 8 8 21 48 4 7 7 6 4 6 5 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 4 4 5 6 6 5 6 6 6 15 13 30 20 47 19 14 8 4 5 5 4 4 5 5 4 5 5 4 4 4 4 4 4 4 5 4 6 84 32 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 85 d 1H J 48 | 85 84 d 1H J 49 | 78 77 m 2H | 76 75 m 2H | 75 74 m 2H | 74 73 m 3H | 63 63 s 1H | 24 23 dt 2H J 75 132 | 21 21 dt 2H J 75 132 | 18 17 pd 2H J 18 74 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccn1C(C)C(=O)OC(C)(C)C | ir: 4 13 6 15 10 9 13 9 8 15 8 14 11 24 11 8 7 6 5 3 2 2 4 3 4 12 28 19 4 4 4 2 3 1 5 11 4 3 15 3 3 1 3 8 41 84 54 0 3 5 2 0 2 3 2 2 3 2 3 3 2 3 3 2 2 2 2 2 3 5 17 14 4 5 7 3 6 3 2 2 5 8 2 2 2 2 1 1 2 3 6 12 5 5 5 3 7 4 2 3 3 2 2 2 9 3 13 28 24 8 4 4 5 5 14 11 16 18 22 12 4 4 5 11 10 9 11 11 8 7 4 5 4 3 2 2 3 5 16 6 9 13 9 10 11 12 64 100 3 4 3 7 6 4 2 2 2 2 10 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 2 5 2 3 2 2 1 2 3 4 3 5 8 12 29 40 10 5 2 6 8 79 12 9 4 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 m 2H | 63 62 dd 1H J 52 69 | 51 50 q 1H J 51 | 38 38 s 3H | 16 15 d 4H J 51 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(SCc2ccccc2)n1 | ir: 3 3 5 3 1 1 3 7 1 8 6 6 2 3 4 3 2 3 4 4 3 3 3 3 4 3 4 6 10 13 25 12 3 10 9 9 45 34 23 3 2 4 6 2 2 2 3 1 2 2 1 1 3 4 3 96 10 8 4 0 2 5 2 2 4 13 12 4 5 5 3 1 1 2 1 0 3 5 3 1 2 2 1 1 2 2 3 3 6 5 1 1 2 2 1 2 9 8 4 18 15 3 0 2 13 2 0 1 3 2 6 6 45 3 0 1 4 4 4 6 5 10 3 5 6 4 6 4 5 6 19 7 4 3 3 31 8 1 2 5 8 84 43 32 16 8 13 6 9 43 11 6 11 3 2 2 3 7 11 4 1 0 1 3 5 2 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 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 2 1 0 1 2 1 1 1 2 2 2 1 3 2 2 2 3 2 0 5 5 4 9 11 28 19 100 30 13 5 5 3 5 3 3 2 2 2 1 1 1 1 1 1 1 2 1 2 5 8 13 39 17 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 78 78 m 3H | 77 76 dq 2H J 14 114 | 74 74 dq 2H J 10 75 | 74 73 m 2H | 73 72 ddt 1H J 13 64 79 | 62 61 t 1H J 54 | 46 46 dd 2H J 8 54 | 44 44 t 2H J 9 | 14 14 s 8H | 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](CCC(N)=O)C(N)=O | ir: 4 6 3 3 2 3 5 3 7 9 10 7 6 3 5 5 11 10 6 8 6 5 5 5 5 15 13 12 12 9 5 9 17 9 5 9 20 15 7 10 11 26 13 14 5 7 6 3 4 8 8 7 3 1 3 3 3 1 2 2 1 1 3 3 2 1 2 2 1 1 2 2 1 1 2 3 4 8 3 2 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 4 3 2 3 3 3 1 2 2 2 1 1 5 6 6 2 1 2 3 2 6 6 4 7 5 2 1 3 4 4 3 4 4 4 1 2 2 1 1 2 2 1 1 3 4 40 21 5 2 0 7 20 19 4 3 1 2 4 10 68 43 24 4 3 3 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 2 2 4 4 2 3 3 3 11 3 2 2 1 1 1 1 1 1 1 1 1 2 2 2 3 2 3 5 28 82 17 2 2 4 5 16 11 7 4 4 2 46 100 12 3 3 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; 1HNMR: 66 66 s 2H | 64 64 s 2H | 60 59 d 1H J 75 | 42 42 dt 1H J 55 75 | 24 23 dt 1H J 81 170 | 23 22 m 1H | 21 19 dtd 1H J 55 81 148 | 18 17 dtd 1H J 55 82 148 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)CC(C)C(Br)(Br)C2=O | ir: 0 8 16 11 6 9 17 9 3 9 15 15 7 22 26 10 3 9 12 6 2 11 17 7 34 69 40 15 5 11 10 4 5 11 14 6 7 15 28 20 12 15 9 2 24 26 15 2 7 14 8 1 11 42 64 11 9 16 10 2 8 15 8 5 10 18 8 13 14 14 21 31 42 30 8 4 16 20 10 5 11 12 5 4 11 13 8 9 14 13 15 16 22 12 4 9 16 25 25 26 16 17 25 24 19 12 3 8 15 10 3 9 14 9 4 16 32 13 25 33 37 38 9 17 31 13 12 12 17 7 6 11 14 44 79 46 30 5 3 10 10 4 5 11 11 4 6 26 65 5 9 24 49 100 62 14 10 2 6 12 8 3 8 12 8 2 7 13 7 2 7 14 7 2 8 12 7 2 8 12 6 2 8 12 6 3 9 11 6 3 9 11 5 4 9 10 5 4 10 10 4 5 10 10 4 5 11 9 4 5 11 9 3 6 11 8 3 6 12 8 3 7 12 8 2 7 12 7 2 7 12 7 2 8 12 6 3 8 12 6 3 8 12 6 4 9 11 6 4 9 10 5 4 10 10 5 5 10 10 5 5 10 10 4 5 10 9 4 7 14 12 7 8 13 13 6 11 14 12 7 11 14 13 19 30 34 39 91 73 25 11 6 9 12 9 5 9 13 7 5 9 11 6 4 9 10 6 4 9 10 6 5 10 10 5 5 10 9 5 5 10 9 4 6 10 8 4 6 10 8 4 6 11 8 3 7 11 8 3 7 11 7 3 7 11 7 3 8 11 7 4 8 11 6 4 8 10 6 4 8 10 6 5 9 10 6 5 9 9 5 5 9 9 5 5 9 9 5 6 10 9 4 6 10 8 4 6 10 8 4 7 10 8 4 7 11 7 4 7 11; 1HNMR: 78 78 d 1H J 81 | 72 71 m 1H | 71 70 dd 1H J 11 22 | 30 29 ddd 1H J 8 54 157 | 28 27 ddd 1H J 8 54 158 | 26 25 h 1H J 55 | 23 23 m 2H | 12 12 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC(=O)c1cn(CO)c2ncc(-c3nn(Cc4ccon4)c4cc(Cl)ccc34)nc12 | ir: 0 4 1 7 5 11 10 6 27 7 11 3 8 14 30 14 13 16 5 7 11 7 7 2 3 1 1 2 4 5 4 9 6 10 7 4 3 4 4 11 38 7 8 23 72 27 5 3 2 2 2 4 8 5 17 2 5 4 2 1 6 4 2 1 4 5 4 14 3 10 3 4 2 7 5 9 3 2 4 2 3 5 4 7 7 10 15 15 16 17 6 26 12 11 20 11 9 3 5 4 2 2 16 6 5 8 14 13 4 3 3 8 5 6 3 3 2 5 11 7 6 4 3 13 5 7 26 7 4 10 4 8 4 8 12 2 3 3 22 3 3 1 8 10 11 52 100 8 11 9 50 35 60 13 23 3 5 5 2 3 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 4 2 1 2 2 1 2 5 8 17 10 20 40 14 30 7 27 10 14 12 7 4 4 2 1 2 1 2 1 2 2 3 10 6 14 6 28 36 22 7 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 92 91 s 1H | 85 85 d 1H J 7 | 83 83 t 1H J 9 | 81 81 d 1H J 85 | 74 74 m 2H | 74 73 dd 1H J 22 84 | 69 68 q 1H J 9 | 62 61 t 1H J 39 | 56 56 dd 2H J 9 40 | 54 54 d 2H J 9 | 41 40 ddt 1H J 55 77 112 | 12 12 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H]1CC=CCCC(=O)N[C@H](c2ccc(F)cc2)COC1=O | ir: 4 6 1 4 5 3 1 9 3 4 6 2 6 1 2 7 2 2 3 2 5 7 7 6 1 2 10 10 41 52 28 35 8 23 11 22 20 28 26 18 9 6 5 8 14 4 8 4 1 4 8 4 3 15 14 16 6 6 3 3 3 2 3 5 1 1 4 0 2 11 17 1 1 1 1 1 2 1 1 1 2 12 1 1 0 1 2 6 1 0 2 1 3 5 3 4 8 3 8 5 4 2 1 2 2 3 0 1 2 5 4 16 23 31 27 30 10 8 12 14 8 6 3 4 5 12 21 8 6 6 17 6 6 7 22 4 2 1 4 6 4 13 9 3 2 3 2 49 18 55 55 23 25 2 3 2 2 5 1 1 1 3 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 1 1 0 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 2 2 2 2 1 5 3 2 6 2 3 5 8 6 23 26 8 66 100 4 1 4 3 3 2 2 1 1 0 1 1 1 2 1 1 1 2 4 7 6 1 11 15 79 31 9 4 7 3 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 71 70 m 2H | 63 63 d 1H J 90 | 60 60 d 1H J 86 | 56 54 m 2H | 51 51 m 1H | 46 45 dd 1H J 51 123 | 44 43 dtd 1H J 16 71 88 | 43 43 dd 1H J 51 123 | 26 25 dtdd 1H J 10 18 75 140 | 24 22 m 6H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCNc1c(C(=O)OCC)c(C)nc2[nH]c(C)nc12 | ir: 4 3 3 5 4 3 2 4 4 3 3 4 4 2 2 2 2 1 2 3 3 2 1 3 2 2 4 3 6 5 3 4 8 6 6 6 5 5 5 4 4 4 5 5 4 4 4 3 3 2 4 11 9 4 3 4 3 2 3 3 2 2 3 7 6 2 2 2 3 1 3 4 5 7 7 10 13 8 7 10 17 12 5 4 3 3 10 3 7 6 4 3 5 7 7 4 3 2 3 5 10 6 3 3 3 9 4 11 19 24 16 14 4 14 14 25 9 22 33 29 29 19 10 24 19 17 9 4 10 22 8 2 4 3 4 3 2 3 3 2 2 2 2 2 2 3 3 3 2 3 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 3 2 1 2 3 2 0 7 4 2 1 2 3 40 12 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 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 2 2 2 2 2 2 2 1 2 2 2 1 2 2 3 5 9 8 5 7 9 6 5 4 7 8 13 8 17 58 100 64 16 5 4 4 3 4 5 6 3 3 3 5 13 24 4 4 2 3 4 7 12 11 8 4 4 4 2 2 2 2 2 2 2 2 1 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 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; 1HNMR: 76 76 t 1H J 55 | 43 42 q 2H J 63 | 35 34 q 2H J 56 | 28 27 s 3H | 24 23 s 3H | 17 16 p 2H J 60 | 15 14 td 6H J 35 64 | 10 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc(-c2ccncc2)c(-c2ccco2)nc1N | ir: 4 10 8 7 4 3 9 14 5 5 4 7 8 2 3 4 7 7 41 9 24 9 9 9 6 5 3 4 3 3 4 4 2 4 11 5 5 7 6 4 3 1 3 3 2 7 2 3 2 2 2 2 1 1 2 2 2 1 1 3 2 2 2 4 6 4 4 8 5 2 4 3 2 12 18 4 4 7 2 2 2 2 4 17 2 1 2 2 3 4 2 2 2 2 3 8 7 2 3 2 2 1 2 3 7 7 5 6 3 3 0 40 0 4 5 2 2 3 4 5 14 5 7 14 20 6 3 1 14 6 2 2 2 3 3 1 2 2 2 2 14 4 4 2 11 4 10 9 13 18 5 3 3 6 16 62 20 5 4 3 9 49 2 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 2 3 2 2 2 4 6 8 6 10 6 15 14 6 6 1 1 2 2 1 2 2 1 1 2 2 1 5 53 2 1 1 1 1 1 1 1 1 2 10 100 5 2 1 2 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 m 2H | 80 79 m 2H | 76 76 t 1H J 15 | 70 70 dd 1H J 16 57 | 67 67 dd 1H J 13 57 | 61 61 s 2H | 28 27 q 2H J 80 | 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. |
COc1ccc(-c2n[nH]nc2-c2nc(C)cs2)cc1 | ir: 12 11 21 14 7 5 2 3 3 4 5 2 4 4 2 1 1 1 2 3 4 4 1 2 1 2 7 5 2 2 1 1 2 1 2 1 9 5 3 1 1 3 2 2 1 2 1 1 1 5 1 0 1 5 8 32 37 10 6 2 4 6 4 5 3 3 1 2 2 11 4 2 15 21 7 2 6 6 3 7 3 2 1 1 1 1 1 3 6 1 1 1 2 8 7 1 1 1 2 3 7 5 5 12 14 2 4 14 3 2 1 1 1 1 1 2 1 4 5 7 3 4 4 3 2 6 4 10 2 3 2 1 2 1 2 1 21 3 1 2 10 21 1 1 1 0 0 2 6 10 16 54 24 8 2 1 2 1 3 4 1 1 1 0 1 0 1 1 0 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 1 1 0 0 0 1 1 0 0 1 1 1 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 1 0 0 0 1 0 0 1 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 1 1 1 2 2 1 1 1 1 1 1 2 2 4 8 8 15 18 12 100 76 33 7 9 5 3 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 1 1 1 1 29 21 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 1 0 0 1 1 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; 1HNMR: 77 76 m 2H | 69 69 m 2H | 68 68 d 1H J 9 | 38 38 s 3H | 24 24 d 4H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cnn2c(NC3CC3)cc(Cl)nc12 | ir: 3 8 11 3 2 3 2 2 2 2 2 1 1 3 3 16 24 8 3 3 3 21 3 2 2 0 1 2 2 3 32 9 4 3 1 2 3 1 3 3 3 4 8 4 2 1 1 1 1 0 1 1 1 0 1 1 1 1 3 1 1 0 1 2 1 0 1 1 1 1 3 6 5 7 12 12 4 4 1 1 1 1 1 2 1 1 2 5 1 1 1 2 2 6 1 2 1 2 3 5 2 1 1 1 1 1 1 4 0 1 5 16 24 2 1 1 0 8 1 2 2 1 1 2 7 1 1 1 1 1 1 1 1 2 3 13 2 10 23 3 1 1 2 1 1 1 3 1 1 3 5 2 2 7 3 1 1 2 2 15 19 30 2 30 6 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 3 2 1 1 3 2 3 5 7 3 2 3 5 2 2 1 1 1 1 2 1 2 2 1 2 2 2 1 2 22 100 13 4 3 1 3 2 4 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 99 99 s 1H | 85 85 s 1H | 73 73 s 1H | 63 63 d 1H J 62 | 32 31 dp 1H J 40 62 | 8 7 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 | ir: 4 5 15 12 4 9 8 6 2 5 2 3 5 3 3 10 15 10 5 3 10 8 11 6 6 6 2 11 4 2 14 9 26 11 10 11 16 22 25 46 47 26 8 6 7 12 7 12 4 11 7 3 2 5 5 11 25 6 9 11 2 0 1 3 2 2 3 11 7 27 18 4 4 4 4 5 2 2 4 2 1 1 2 4 3 8 8 10 47 22 12 4 2 2 3 3 18 15 9 3 8 11 4 9 23 5 3 2 1 1 1 1 4 7 25 46 12 27 26 21 22 11 10 9 6 5 6 3 2 3 4 2 0 2 10 30 8 1 2 3 7 25 56 41 27 69 78 23 8 5 21 10 6 6 2 2 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 2 3 1 1 1 1 1 0 0 4 1 4 7 8 27 21 13 21 100 25 18 13 2 2 2 1 1 1 2 2 0 1 1 3 1 2 2 4 1 9 6 10 29 17 36 94 22 12 3 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 46 91 | 74 73 dt 1H J 8 28 | 74 73 s 1H | 74 73 m 7H | 73 72 m 3H | 73 72 m 1H | 72 71 ddd 1H J 6 22 120 | 67 67 d 1H J 82 | 59 58 dt 1H J 9 82 | 38 37 qd 1H J 8 66 | 30 30 s 2H | 14 13 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc(N)n(-c2ccccc2Oc2ccc(C)cc2O)n1 | ir: 3 4 4 5 4 23 8 11 18 5 15 4 6 4 3 2 3 24 6 3 3 3 3 3 6 3 2 3 3 3 3 3 4 4 4 6 5 3 3 4 7 7 27 5 18 6 3 4 3 3 3 3 3 6 16 3 3 3 5 5 2 3 2 3 3 3 5 2 3 4 9 13 5 3 3 3 11 13 9 5 4 5 5 3 4 3 2 2 4 3 3 7 4 5 3 5 6 2 3 3 2 2 8 4 7 2 3 2 2 2 2 3 4 5 4 2 3 5 5 2 2 2 2 2 2 3 3 3 4 2 1 23 2 2 3 2 4 16 3 2 2 5 4 3 7 29 3 5 9 4 8 5 3 13 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 4 4 15 41 8 5 4 4 3 1 4 100 18 6 2 1 2 2 2 2 2 0 71 1 3 3 2 1 3 3 1 2 6 12 2 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 75 75 dd 1H J 14 73 | 73 73 td 1H J 13 72 | 72 72 td 1H J 14 70 | 71 70 dd 1H J 12 70 | 68 68 m 1H | 67 67 d 1H J 84 | 67 67 m 1H | 65 64 d 3H J 13 | 26 26 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. |
O=S(=O)(c1ccc(O)cc1)C1CCN(CCCCc2cccc(O)c2)C1 | ir: 0 0 1 0 0 1 1 1 4 1 1 1 5 2 1 1 1 0 0 1 0 0 0 1 2 0 0 0 0 0 1 1 2 0 0 0 0 0 1 1 1 1 0 0 0 1 1 3 1 0 1 1 0 1 6 5 2 1 1 1 1 1 0 0 1 4 3 1 1 1 1 1 0 0 0 0 1 1 2 7 3 6 3 8 4 10 3 1 0 1 1 1 1 1 0 0 1 1 2 1 1 0 1 1 2 1 2 1 1 0 0 0 1 1 0 0 0 0 0 2 1 0 0 0 1 2 1 0 0 0 1 0 0 0 0 1 0 0 0 0 1 1 0 0 0 1 1 3 0 2 0 1 1 0 1 2 0 0 0 0 1 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 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 2 2 2 17 6 1 2 1 1 6 4 100 5 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 78 77 m 2H | 72 71 dd 1H J 76 85 | 69 69 s 1H | 69 69 m 1H | 69 69 s 1H | 68 68 ddd 1H J 11 21 84 | 66 66 td 1H J 10 21 | 54 53 s 1H | 36 36 tt 1H J 55 64 | 32 32 m 1H | 30 29 ddd 2H J 54 74 112 | 28 27 ddd 1H J 55 73 110 | 26 25 m 4H | 23 22 m 1H | 20 19 dddd 1H J 53 63 74 126 | 17 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC1CCCc2nc(C(C)C)n(Cc3ccc(Cl)c(Cl)c3)c21 | ir: 8 15 13 10 3 12 7 10 8 11 2 13 8 8 3 3 7 2 14 14 6 22 6 3 6 2 4 6 10 9 3 2 4 4 4 2 5 2 3 8 2 4 9 3 2 2 2 4 2 0 6 5 28 6 17 17 10 6 3 2 9 3 6 16 4 6 4 19 7 2 8 12 8 9 14 2 19 4 2 3 9 3 2 1 2 3 2 2 2 2 4 13 15 2 7 9 7 5 7 8 10 10 10 3 8 15 9 18 24 14 7 11 6 26 21 5 4 13 9 23 16 12 31 20 34 10 6 4 12 24 8 9 4 7 4 5 2 52 18 39 92 11 13 63 29 31 14 20 94 20 5 2 4 4 2 2 1 1 1 2 8 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 1 1 2 3 6 5 5 2 5 5 14 6 17 4 7 18 9 13 26 71 22 15 100 18 7 7 3 4 2 2 2 3 2 2 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 d 1H J 75 | 73 72 dt 1H J 8 19 | 72 71 ddt 1H J 9 19 76 | 54 53 dt 1H J 9 144 | 53 52 dt 1H J 9 144 | 42 41 q 2H J 64 | 33 31 m 2H | 30 29 dd 1H J 80 157 | 29 27 m 2H | 27 27 dd 1H J 79 157 | 21 19 m 2H | 19 17 m 2H | 13 13 dd 6H J 26 64 | 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. |
CCC(C=Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc21)CC | ir: 5 3 3 3 3 4 3 3 1 1 1 6 5 7 2 0 0 1 1 1 0 1 1 0 0 1 1 2 1 1 1 2 2 2 1 1 2 2 1 1 1 2 7 59 9 8 6 2 1 2 1 3 2 6 15 17 4 11 5 10 5 10 19 100 8 1 4 5 3 1 2 1 1 1 15 3 2 23 2 1 2 1 6 5 4 12 3 0 2 1 2 1 3 6 1 2 6 1 8 3 0 1 3 5 3 2 3 3 18 7 2 1 7 3 11 2 3 3 7 2 2 2 4 2 2 1 1 1 1 0 1 1 1 8 7 11 1 1 0 7 2 1 2 0 1 0 1 1 1 1 3 4 8 3 10 2 1 1 4 3 1 2 1 28 8 1 0 1 1 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 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 2 1 1 1 1 1 1 1 2 2 3 3 5 9 4 14 23 7 13 6 1 3 1 1 1 1 1 1 1 0 0 1 0 1 2 1 0 1 9 1 3 5 7 4 1 1 1 1 2 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; 1HNMR: 79 79 dd 1H J 14 80 | 76 76 d 1H J 55 | 76 75 m 2H | 74 73 m 2H | 69 69 dp 1H J 9 88 | 23 22 m 1H | 17 16 m 2H | 14 13 m 2H | 9 9 td 7H J 15 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H]1[C@H](Sc2cccc(N)c2)C(=O)N1C(=O)N[C@H](C)c1ccccc1 | ir: 23 14 13 4 4 13 12 15 13 10 7 4 13 10 6 7 6 5 1 5 6 5 6 7 4 5 7 5 11 12 15 27 10 5 16 11 7 10 28 20 9 84 6 8 7 4 7 14 8 3 3 3 3 2 3 6 2 2 2 2 1 2 3 4 6 1 3 5 19 6 6 7 6 3 5 10 6 2 4 10 16 4 4 3 1 26 4 20 7 22 8 4 1 1 3 2 2 3 2 1 5 3 2 2 3 7 24 9 5 7 14 5 4 5 5 6 0 4 8 5 4 3 10 8 5 12 7 3 3 2 3 1 1 3 10 16 3 2 3 6 7 9 13 68 31 51 24 11 18 28 13 18 30 100 6 24 23 5 3 3 8 69 13 10 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 2 10 16 7 12 14 9 11 86 28 15 6 6 4 4 2 2 2 1 3 3 2 1 2 3 3 9 22 5 3 4 4 38 45 18 11 6 16 63 72 6 4 2 2 2 1 3 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 2 4 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 72 m 6H | 72 71 t 1H J 75 | 71 71 ddd 1H J 13 21 75 | 67 67 t 1H J 21 | 66 66 ddd 1H J 13 22 77 | 53 53 d 1H J 95 | 52 52 dq 1H J 60 80 | 49 48 d 1H J 95 | 42 41 m 2H | 41 40 s 2H | 16 15 d 3H J 59 | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(CNc2cncc(-c3cc[nH]c3)c2)cc1OC(C)C | ir: 1 3 6 7 37 25 10 4 4 4 11 12 89 5 4 4 4 1 1 2 3 2 2 1 2 2 2 4 1 1 6 1 3 10 1 2 4 2 17 60 9 5 4 2 1 3 2 1 1 0 1 3 8 11 16 11 3 2 2 2 3 1 2 3 4 4 6 39 11 3 2 3 4 3 11 3 2 6 5 4 7 15 12 8 4 5 12 15 42 6 3 2 3 1 1 1 1 1 2 2 2 2 2 2 10 2 1 2 2 1 1 1 7 46 30 18 7 6 8 6 1 3 3 2 2 7 13 10 6 5 4 1 1 0 1 1 1 1 1 3 5 31 5 6 20 5 3 4 5 10 6 2 11 25 1 1 0 2 1 5 5 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 3 0 1 1 0 1 1 0 1 1 1 2 2 4 19 9 10 44 11 5 13 15 4 3 0 0 1 0 0 0 1 1 1 2 1 1 1 1 1 3 4 8 51 100 7 9 3 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 t 1H J 16 | 81 80 t 1H J 16 | 79 79 t 1H J 65 | 72 71 m 2H | 70 69 ddt 1H J 9 18 88 | 69 69 dt 1H J 8 17 | 69 68 d 1H J 86 | 68 68 t 1H J 58 | 67 67 ddd 1H J 16 35 62 | 60 60 dd 1H J 16 37 | 47 46 q 1H J 12 | 46 45 m 3H | 14 13 dd 12H J 41 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-n2c(C(=O)O)cnc2S)cc1 | ir: 17 10 5 4 4 7 2 5 6 10 9 4 5 3 9 11 16 5 5 7 15 6 3 4 3 2 1 2 4 4 5 24 15 10 16 18 4 4 13 32 14 5 4 6 3 1 3 5 3 1 2 10 11 15 18 24 14 4 3 4 2 0 3 5 15 20 7 1 8 15 10 7 5 6 13 4 2 1 3 3 1 1 5 6 19 19 17 7 6 7 14 3 2 3 11 27 51 19 5 2 1 3 4 3 7 7 3 2 1 1 3 4 3 5 9 4 4 3 7 3 1 4 6 4 2 4 11 11 3 3 3 3 15 6 4 2 1 2 2 1 2 3 3 3 3 18 25 8 11 11 8 3 2 7 4 0 1 2 2 0 1 2 2 0 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 1 0 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 3 2 1 5 5 2 2 6 4 1 2 2 2 1 2 2 2 1 4 8 4 2 3 3 3 1 2 3 3 2 6 10 12 21 73 100 38 28 20 16 4 4 10 66 63 31 6 3 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 1 1 2 2 1 3 2 2 1 4 3 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 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; 1HNMR: 82 82 s 1H | 73 73 m 2H | 72 72 m 2H | 48 47 s 1H | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCOC(=O)Cl | ir: 5 5 3 33 26 2 1 1 2 4 2 2 2 1 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 3 6 7 4 11 3 3 1 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 2 3 6 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 3 2 2 3 2 4 3 100 74 37 14 28 14 7 3 5 6 3 3 4 2 2 1 5 8 14 12 3 3 2 2 2 1 1 1 1 1 1 1 2 2 3 3 8 50 11 4 3 1 2 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 2 3 1 8 11 6 3 4 2 2 1 1 6 8 13 20 6 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 0 0 0; 1HNMR: 43 42 t 2H J 61 | 17 17 tt 2H J 60 75 | 14 13 m 2H | 13 12 m 6H | 13 12 s 7H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CNc2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)ccc21 | ir: 5 3 5 4 3 3 4 3 8 8 6 12 12 6 15 11 9 15 23 23 18 64 53 11 5 5 3 4 2 5 2 3 3 1 4 7 9 5 7 5 3 2 4 1 2 4 3 10 8 12 44 11 4 7 44 19 14 2 3 2 2 3 3 4 5 4 9 12 4 5 4 3 3 10 13 9 36 100 10 8 7 6 8 12 4 5 4 6 2 2 3 7 13 4 3 2 4 2 3 16 7 3 7 5 4 3 8 8 4 3 1 1 3 6 2 4 14 10 3 3 7 4 5 22 0 10 4 4 11 12 7 3 16 7 15 12 16 34 17 6 6 7 5 4 5 19 14 2 2 8 10 5 20 44 86 13 6 6 6 2 2 1 4 3 6 24 3 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 2 3 2 1 2 3 3 3 9 7 15 34 35 16 7 4 5 6 2 0 52 87 22 14 5 2 2 2 2 2 3 4 3 9 12 29 15 6 6 3 6 2 3 4 4 2 2 1 1 2 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 s 1H | 76 75 dp 1H J 14 104 | 74 73 m 4H | 71 71 d 1H J 73 | 70 69 d 1H J 21 | 52 52 d 2H J 9 | 44 44 t 1H J 33 | 34 33 d 2H J 33 | 13 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccccc1-c1ccc2[nH]c(CN3CCCC3)nc2c1 | ir: 4 2 0 1 2 1 1 1 3 5 0 3 3 2 1 2 2 3 4 8 7 24 18 12 6 11 14 10 4 1 10 6 4 3 3 2 3 3 0 4 7 74 9 18 42 2 5 1 2 1 1 1 3 2 11 21 4 2 1 5 2 2 2 5 3 3 14 5 3 6 6 1 4 6 3 2 1 1 1 2 4 18 31 3 6 4 2 1 1 2 5 4 2 1 2 4 1 6 3 7 3 2 3 3 2 16 11 20 18 2 1 1 1 1 1 2 1 1 2 2 2 2 1 2 6 7 3 3 4 3 0 1 1 0 1 2 9 3 13 10 9 2 1 2 1 9 13 9 14 3 1 0 3 68 12 3 1 0 9 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 1 1 2 1 4 13 13 21 100 57 11 3 1 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 3 3 6 36 29 4 2 2 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; 1HNMR: 81 80 m 2H | 78 77 m 2H | 76 75 m 2H | 75 75 ddd 1H J 14 63 74 | 38 38 s 2H | 31 30 m 4H | 19 18 p 4H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C | ir: 12 9 3 5 4 3 1 2 3 7 3 3 3 2 5 2 3 3 3 2 2 2 1 2 2 2 10 47 81 39 7 3 2 6 4 1 3 11 4 3 3 2 2 1 3 4 2 1 1 2 2 1 2 2 3 2 3 3 2 1 4 10 11 1 5 5 2 1 2 2 1 1 2 3 1 1 2 4 2 1 2 2 1 2 3 2 1 1 2 2 1 1 2 3 2 3 4 6 3 5 3 2 1 3 4 4 3 4 5 4 5 10 4 23 5 5 5 7 27 16 14 15 8 9 3 5 9 8 14 18 12 17 8 4 2 5 4 6 7 4 4 5 4 18 100 94 29 6 11 72 49 7 4 0 1 3 2 0 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 3 2 3 4 6 3 3 4 3 2 4 4 3 2 5 4 12 15 32 21 6 4 2 3 2 1 2 2 1 1 2 3 2 1 2 3 2 1 2 2 2 3 5 13 13 55 37 12 5 4 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2; 1HNMR: 47 46 d 1H J 70 | 39 38 dh 1H J 54 69 | 16 16 dd 1H J 57 134 | 14 14 s 8H | 14 13 dd 1H J 59 134 | 12 11 d 4H J 53 | 8 8 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(=O)Cc1ccsc1 | ir: 6 3 3 3 11 5 7 6 25 14 15 25 28 25 5 4 2 2 7 8 13 4 5 4 8 11 5 5 3 2 1 1 1 4 3 4 4 3 3 2 8 24 32 14 11 12 5 3 2 1 5 8 6 6 14 8 6 13 17 15 3 4 4 9 5 2 2 1 2 1 1 1 4 13 10 2 1 1 2 2 2 3 2 1 1 2 2 4 13 12 4 18 12 7 34 31 20 18 4 4 3 3 4 3 2 1 1 1 2 2 2 3 3 5 3 7 7 9 19 16 8 15 24 16 8 11 8 24 13 23 49 11 8 43 9 4 3 1 3 6 11 25 33 99 99 69 21 6 3 5 5 6 8 15 8 1 2 2 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 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 2 1 0 0 2 2 1 2 2 2 2 2 3 3 2 6 28 14 6 5 4 4 6 13 33 48 32 9 8 11 38 100 38 10 5 4 1 2 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 dd 1H J 17 52 | 72 71 tt 1H J 9 17 | 71 70 ddt 1H J 9 18 53 | 42 41 q 2H J 66 | 37 37 s 2H | 36 36 t 2H J 9 | 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. |
OCc1cc(Cl)ccc1OCC(F)(F)F | ir: 2 2 2 3 1 2 1 1 1 1 2 10 1 2 2 2 3 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 0 2 1 2 2 1 1 1 1 1 1 13 0 1 1 1 1 1 2 3 8 16 5 1 2 1 1 1 0 6 2 1 1 1 6 9 1 1 1 1 1 1 1 1 1 1 1 1 3 13 6 4 8 7 20 37 9 11 8 10 3 1 1 2 1 2 3 2 3 4 4 4 5 4 1 1 1 1 1 0 1 1 1 1 1 2 1 1 3 2 1 0 4 0 3 1 1 1 0 0 1 1 0 0 1 1 0 1 1 4 17 1 1 1 1 1 8 3 0 3 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 0 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 1 1 1 1 0 1 1 1 0 1 2 2 0 1 1 1 1 1 3 7 1 7 10 8 3 2 2 12 1 8 100 16 3 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 73 dt 1H J 9 24 | 72 72 dd 1H J 25 91 | 68 67 d 1H J 90 | 48 47 q 2H J 130 | 47 46 dd 2H J 8 58 | 29 28 t 1H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(/C=C/C(=O)O)c(S(=O)(=O)N(C)C)cc1Cl | ir: 5 5 4 6 9 5 5 3 5 4 4 7 9 12 11 10 4 4 4 3 3 7 56 27 9 6 4 4 4 3 3 4 4 3 4 14 13 7 5 6 3 4 6 4 4 2 3 3 3 3 3 3 2 2 2 3 3 8 6 5 7 5 6 7 5 15 9 28 14 28 5 4 8 6 5 5 4 13 33 44 9 10 6 18 28 39 6 21 29 14 15 13 7 8 39 16 3 3 3 3 3 3 5 4 3 4 5 3 3 3 3 3 3 3 3 4 3 3 4 3 3 3 3 3 2 3 3 4 6 8 4 3 2 3 3 2 3 3 13 11 4 4 4 4 11 60 5 3 2 3 3 3 4 15 4 2 2 3 2 5 8 4 3 2 3 4 2 2 2 3 2 2 2 3 4 3 3 3 2 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 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 2 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 3 2 4 4 3 3 3 3 5 10 14 21 7 4 3 4 3 1 4 9 9 100 21 0 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 99 98 s 1H | 80 80 d 1H J 166 | 79 79 s 1H | 73 73 s 1H | 65 64 d 1H J 165 | 39 39 s 3H | 28 28 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1c(C(=O)Cl)oc2ccccc12 | ir: 1 2 5 3 1 1 2 1 1 1 10 3 1 1 1 0 0 0 1 1 2 2 1 1 0 0 0 2 1 1 1 0 0 1 1 1 1 3 16 6 4 6 36 39 3 1 1 1 0 0 1 1 1 3 0 1 0 0 0 1 1 2 2 4 1 0 1 2 1 0 0 1 1 15 5 15 2 1 1 12 1 1 1 2 3 0 1 1 0 0 1 1 0 0 1 1 0 0 1 3 0 0 0 0 1 1 5 1 1 3 3 3 1 1 1 1 1 3 1 6 2 1 1 4 3 5 3 2 11 21 10 1 8 8 3 10 1 3 1 1 0 1 1 2 4 1 1 0 1 100 1 2 17 2 1 1 1 1 1 1 3 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 3 2 2 1 1 1 1 3 13 10 0 20 31 36 12 1 1 2 1 1 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; 1HNMR: 77 77 dd 1H J 13 90 | 75 75 dd 1H J 14 67 | 74 73 ddd 1H J 14 67 90 | 73 72 td 1H J 15 90 | 33 32 t 2H J 99 | 16 15 ttd 2H J 6 64 99 | 15 13 h 2H J 70 | 10 10 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C1CC(C=Cc2ccccc2)N(C)C1=O | ir: 3 3 1 2 2 1 1 3 3 5 1 2 2 2 0 1 2 1 0 1 2 1 1 2 2 1 4 3 13 6 7 21 19 9 2 4 10 13 43 50 17 27 11 7 3 2 2 2 7 15 2 7 5 1 2 3 2 1 1 2 1 1 1 2 2 3 5 4 16 35 3 4 3 5 6 4 19 13 6 5 4 1 2 2 2 1 3 3 2 1 5 6 2 2 3 2 2 3 3 9 6 12 5 4 2 4 4 1 0 1 3 2 1 2 3 6 3 5 4 3 4 5 5 6 7 10 18 18 13 15 8 5 4 34 39 8 15 8 4 1 2 5 13 42 15 1 1 2 2 2 3 100 33 10 4 2 3 3 2 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 3 3 3 3 12 4 4 6 18 19 26 68 22 22 8 10 9 3 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 74 73 m 4H | 73 72 m 1H | 66 65 m 1H | 61 60 ddt 1H J 9 48 157 | 56 56 dt 1H J 10 21 | 56 55 dt 1H J 10 21 | 42 41 m 1H | 29 29 d 3H J 15 | 28 28 ddq 1H J 10 57 123 | 27 26 ddq 1H J 11 55 121 | 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](N(C(=O)C(C)(C)C)[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)CC1 | ir: 2 3 4 5 2 4 5 2 2 2 5 7 6 3 9 9 12 6 7 18 20 22 6 4 3 2 2 2 2 1 1 1 1 1 1 1 2 2 2 2 3 5 2 3 1 2 1 1 1 7 2 1 1 1 1 2 2 1 1 1 2 3 3 2 2 2 1 1 1 2 1 1 2 1 2 1 2 9 12 12 2 3 1 1 1 2 1 3 2 4 2 3 1 1 3 2 3 2 2 1 3 1 1 2 3 3 1 3 5 13 4 3 3 7 5 4 2 3 2 4 8 4 1 3 3 10 4 4 3 4 4 15 7 11 4 2 1 1 1 2 2 2 1 2 9 100 12 1 1 2 3 23 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 3 2 2 1 3 3 3 2 2 3 2 3 5 15 5 4 1 1 1 2 1 1 1 2 1 89 47 3 2 1 0 2 2 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 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: 45 43 m 2H | 40 39 ddd 1H J 18 29 110 | 38 37 dd 1H J 50 110 | 33 33 tt 1H J 45 71 | 25 24 dt 1H J 50 120 | 22 21 dt 1H J 70 124 | 19 18 m 2H | 16 15 m 5H | 15 14 s 8H | 15 14 tt 1H J 45 74 | 13 12 m 2H | 12 12 s 8H | 9 9 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccc(Cl)c(Cl)c1)N1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 | ir: 17 16 18 12 8 8 9 15 6 5 5 6 4 8 4 3 3 2 1 4 16 11 5 4 11 14 11 25 46 89 50 29 23 14 17 8 6 19 6 3 3 3 2 2 4 2 1 2 4 3 2 2 9 24 36 24 18 13 6 7 12 7 7 4 6 8 20 18 6 8 3 4 12 12 6 3 5 22 4 6 17 4 4 7 57 30 17 11 7 12 17 8 27 9 3 7 10 6 8 15 12 6 4 7 9 5 5 2 2 5 5 7 4 9 6 9 8 12 16 32 21 19 21 8 13 9 9 60 42 24 42 17 12 4 2 4 1 14 4 1 4 2 3 20 39 54 34 48 34 77 20 7 6 12 1 2 1 1 1 2 3 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 3 2 5 6 3 1 6 5 3 4 4 3 5 6 6 9 39 12 22 32 20 21 4 6 2 1 1 1 1 1 1 1 3 2 1 1 1 1 1 2 3 15 19 100 52 43 6 5 2 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 72 71 m 1H | 51 51 t 1H J 66 | 41 41 qd 1H J 17 46 | 38 38 ddd 1H J 31 58 102 | 37 36 ddd 1H J 31 58 102 | 36 36 m 2H | 34 33 ddd 1H J 47 65 132 | 33 32 dd 1H J 18 124 | 30 29 m 2H | 29 28 ddd 1H J 32 58 124 | 14 14 s 7H | 14 13 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Cl)c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2 | ir: 1 3 4 2 2 8 6 3 6 6 10 4 1 3 3 2 3 9 9 3 7 5 3 2 4 5 5 2 1 3 3 1 1 4 6 46 10 5 6 2 2 3 2 1 2 3 2 1 2 3 2 2 3 7 11 12 4 17 4 1 3 5 3 28 8 5 8 48 41 3 3 1 4 8 10 5 7 5 2 0 5 6 1 33 19 1 5 7 2 2 4 5 6 5 5 2 26 2 2 2 13 13 2 3 7 4 6 3 4 2 2 2 3 3 2 2 3 3 4 4 3 2 2 3 3 3 23 3 2 2 2 2 2 2 2 2 2 3 17 3 2 2 12 4 2 3 3 7 3 4 17 7 43 13 4 4 3 1 2 4 3 24 3 3 2 2 2 2 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 2 2 2 2 2 3 3 3 2 4 5 16 100 40 6 4 3 3 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2; 1HNMR: 76 76 d 1H J 42 | 76 75 dt 2H J 45 78 | 71 71 d 1H J 121 | 71 70 ddd 2H J 27 77 102 | 70 69 td 2H J 27 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cnc2cccc(CCC[C@H]3CCN(CCSc4cccs4)C[C@@H]3CCO)c2c1 | ir: 1 3 5 7 4 7 13 6 12 3 4 2 1 5 6 6 11 5 6 5 12 6 12 7 10 13 8 40 18 27 19 24 4 4 6 4 4 12 8 32 22 12 7 7 12 21 4 5 2 3 4 8 14 32 6 4 2 8 2 1 3 6 2 2 6 21 4 10 10 3 8 2 4 5 3 1 8 11 12 11 10 4 6 15 7 4 2 7 12 6 6 11 22 24 8 7 49 25 21 14 24 16 22 9 21 9 3 6 9 7 16 6 9 6 2 3 4 3 2 4 7 4 0 8 5 7 4 7 9 3 9 15 6 3 3 9 8 1 2 6 10 46 3 4 2 5 4 4 24 2 3 3 5 0 6 100 21 5 2 16 3 0 2 3 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 2 3 3 1 2 6 5 1 4 4 3 2 3 7 10 7 14 11 21 47 17 44 26 81 22 8 4 3 2 3 1 0 2 2 1 1 2 3 1 1 2 2 1 0 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 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; 1HNMR: 84 83 d 1H J 16 | 80 79 d 1H J 16 | 79 79 m 1H | 75 74 m 1H | 73 72 m 2H | 71 70 dd 1H J 17 54 | 69 69 dd 1H J 46 53 | 39 39 s 2H | 37 36 dq 1H J 59 117 | 36 35 dq 1H J 59 116 | 32 31 t 1H J 59 | 31 31 t 2H J 56 | 29 27 m 3H | 27 25 m 4H | 25 24 dd 1H J 54 112 | 17 13 m 10H | 12 11 dtd 1H J 73 85 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=C(OC(=O)C(C)(C)C)C(=O)C(C)O1 | ir: 13 9 18 7 3 4 3 5 2 16 13 25 17 11 10 8 7 3 3 3 19 14 3 2 2 3 9 12 8 5 5 6 8 5 2 3 3 11 11 6 5 5 3 5 5 4 3 1 2 2 1 1 2 4 8 6 4 3 2 3 12 20 6 3 6 1 2 6 5 7 9 2 11 6 50 10 40 7 7 4 3 1 1 1 1 1 3 7 22 13 4 1 2 4 4 3 2 4 1 3 3 3 1 1 2 2 4 3 1 2 6 6 14 13 34 29 7 9 19 21 33 29 16 5 4 4 5 7 13 18 12 11 2 9 7 4 2 2 1 2 11 54 8 100 22 5 50 7 3 1 1 3 2 4 93 19 83 4 2 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 4 5 10 8 4 5 3 2 2 4 6 9 12 12 19 36 30 27 6 3 4 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 47 46 q 1H J 53 | 21 20 s 3H | 15 14 d 4H J 52 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(NC2CCC(F)(F)CC2)c(N)c1 | ir: 12 19 15 30 26 12 4 16 7 12 17 22 16 13 53 10 23 29 46 48 23 24 30 26 6 9 7 6 5 6 5 4 2 6 6 6 8 10 7 3 4 4 5 2 3 3 6 6 4 3 5 1 4 24 32 13 6 2 5 8 3 4 4 6 5 4 4 12 11 4 6 5 4 3 4 11 19 22 10 2 3 3 1 5 7 3 2 2 4 4 2 3 2 4 3 5 7 5 3 2 2 2 3 3 12 26 13 5 4 5 5 8 10 19 11 10 19 12 11 6 6 7 9 10 28 6 11 16 21 8 8 14 6 8 9 19 9 5 4 3 3 4 3 34 17 3 2 3 10 30 25 6 6 49 31 4 3 3 45 72 6 3 2 3 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 2 2 3 3 3 6 3 1 2 3 6 5 24 0 5 11 7 4 4 1 3 2 2 2 2 1 2 2 2 2 2 2 3 4 14 4 5 10 11 31 100 76 19 16 5 8 36 6 5 2 1 1 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 dd 1H J 22 88 | 74 74 d 1H J 22 | 70 70 d 1H J 87 | 48 48 d 1H J 71 | 44 43 m 3H | 36 35 m 1H | 22 19 m 7H | 17 16 m 2H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)c1ccccc1)C(=O)CCl | ir: 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 3 2 1 1 3 1 1 1 1 1 2 1 1 1 1 2 2 1 7 100 8 3 5 7 2 2 1 1 2 3 1 1 1 0 0 0 1 0 0 0 1 0 0 2 1 0 1 0 1 0 0 2 3 1 0 1 2 0 1 1 1 2 0 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 2 5 4 9 5 2 1 1 5 1 1 1 1 1 1 1 1 1 4 5 4 1 1 1 1 1 1 1 1 4 1 1 1 2 2 15 13 12 3 7 10 12 7 2 0 0 1 1 1 3 1 1 0 0 1 1 2 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 1 1 2 1 1 1 2 2 4 8 5 7 20 5 3 2 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 6 5 19 4 2 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 m 2H | 75 75 m 1H | 75 74 m 2H | 74 73 d 1H J 82 | 44 43 dq 1H J 60 81 | 42 42 d 1H J 143 | 41 41 d 1H J 143 | 14 13 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(CC(C)NC=O)ccc1C | ir: 4 3 3 3 4 6 1 3 4 4 2 5 4 3 2 3 4 2 2 3 4 2 7 4 90 15 3 4 3 1 2 4 9 3 2 3 4 1 2 3 4 1 2 3 3 1 2 5 3 1 3 5 3 22 33 4 3 3 3 3 4 4 3 3 3 3 5 5 10 13 70 15 3 14 10 5 7 3 3 4 2 2 3 3 5 7 4 3 2 3 4 3 2 3 5 13 23 13 5 3 1 2 6 5 3 22 3 5 5 3 5 6 8 13 16 3 5 7 8 6 5 7 6 5 3 3 7 11 3 8 5 9 9 4 5 2 2 4 8 5 7 20 89 100 17 4 6 2 3 18 15 5 7 10 32 39 4 11 5 1 2 0 26 2 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 1 3 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 2 3 4 2 3 3 8 4 3 3 6 5 5 6 13 12 13 29 53 19 5 4 5 3 2 3 4 2 2 3 4 3 3 3 3 3 3 4 12 19 56 66 21 8 11 14 11 4 3 5 4 2 2 3 3 2 2 3 3 1 6 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 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 81 81 dd 1H J 18 70 | 71 71 dq 1H J 10 79 | 67 67 ddt 1H J 9 16 79 | 66 66 dt 1H J 9 18 | 64 63 dd 1H J 70 86 | 40 39 dqd 1H J 18 63 87 | 38 38 s 2H | 30 29 ddt 1H J 9 62 132 | 27 27 ddt 1H J 9 64 132 | 22 21 d 3H J 11 | 12 11 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)N(CCO)CCO | ir: 1 9 8 6 5 4 9 6 4 4 8 10 12 3 2 2 2 2 2 3 1 1 3 1 1 3 4 6 2 1 10 3 3 1 1 1 2 1 3 3 14 6 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 6 4 6 2 3 3 1 1 1 2 2 2 2 3 2 2 3 1 2 4 7 6 12 21 26 56 31 30 5 10 7 3 4 6 6 7 2 2 2 1 1 1 1 1 1 1 1 3 4 2 2 1 1 1 2 2 12 3 2 4 3 9 6 5 1 2 3 7 5 6 2 22 1 2 2 1 1 1 3 10 1 2 2 0 1 3 25 27 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 2 1 2 2 2 3 7 4 10 20 6 2 3 2 5 27 68 100 4 4 3 3 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; 1HNMR: 74 73 d 4H J 41 | 73 73 m 1H | 52 51 s 2H | 39 38 dd 2H J 60 66 | 38 37 q 4H J 60 | 34 33 t 4H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCC1(c2ccccc2)CC(O)=CC(=O)O1 | ir: 8 4 5 9 10 3 4 1 1 3 6 4 4 15 9 6 6 3 2 5 4 3 3 3 3 3 4 3 3 8 7 10 6 6 5 1 4 3 5 2 11 42 33 3 3 4 2 3 3 4 2 1 4 3 2 1 2 3 2 1 2 1 2 1 2 2 3 3 7 4 5 14 5 4 7 17 25 10 6 6 4 5 15 42 100 16 6 5 9 5 3 1 3 3 1 2 3 2 1 1 3 4 5 3 3 3 5 11 4 3 2 3 6 12 18 13 7 6 3 7 5 4 4 5 7 4 8 5 3 2 1 4 5 5 12 18 6 3 13 49 31 4 5 5 14 9 6 4 2 2 1 2 3 4 3 1 2 4 4 0 51 14 2 4 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 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 2 2 1 1 2 2 1 1 2 2 3 2 2 2 1 1 2 2 1 2 2 2 1 3 4 3 6 3 4 3 3 6 5 6 6 27 36 15 66 38 11 5 3 3 3 4 29 41 4 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 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 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 73 73 m 2H | 73 72 m 2H | 71 70 tt 1H J 15 66 | 54 53 d 1H J 9 | 30 30 dd 1H J 10 174 | 28 27 dd 1H J 10 176 | 23 22 dt 1H J 75 149 | 21 20 dt 1H J 75 150 | 16 15 m 1H | 15 13 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. |
Cc1nnc(Cc2cc(Cl)ccc2/C=C/C(=O)O)o1 | ir: 3 3 0 1 1 1 1 1 1 3 2 2 5 5 6 4 2 5 5 6 6 40 45 19 5 5 2 1 2 2 2 2 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 25 3 1 1 0 2 6 1 1 1 1 1 3 3 8 5 1 1 1 1 1 1 1 2 4 17 14 4 16 10 5 2 1 1 3 2 2 2 2 2 3 2 10 3 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 2 2 1 1 2 2 4 2 6 2 3 2 3 7 6 7 3 3 2 2 2 2 1 1 1 7 7 18 25 7 6 100 2 2 2 4 2 1 3 2 1 1 1 0 0 1 0 0 0 1 2 1 1 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 1 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 1 2 2 2 1 1 4 3 3 3 9 20 12 23 5 2 2 1 1 1 1 4 67 77 2 0 1 1 0 1 1 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 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: 100 99 s 1H | 76 76 d 1H J 168 | 75 75 m 1H | 74 73 m 1H | 74 73 s 1H | 64 64 d 1H J 169 | 41 40 d 2H J 9 | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CNC(=NC(c1ccccc1)c1ccccc1)c1cccnc1 | ir: 5 3 7 13 10 11 7 5 4 4 4 13 10 4 8 4 5 4 5 13 7 12 6 6 14 4 7 7 16 17 13 20 19 46 11 12 22 15 15 36 37 20 9 6 5 3 3 2 2 2 2 2 3 3 2 3 3 4 1 1 2 3 6 5 5 3 4 9 14 10 7 2 3 4 4 11 12 8 6 5 3 4 5 4 2 2 2 2 8 22 7 5 3 3 1 1 3 3 1 2 2 1 1 1 1 1 1 1 2 1 2 5 7 11 4 3 7 7 9 7 8 5 20 9 2 6 8 6 1 14 38 11 8 6 6 26 9 6 5 16 6 4 16 22 10 6 8 15 25 30 9 11 10 13 20 13 3 2 1 4 14 2 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 98 2 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 1 3 4 9 21 26 90 29 23 5 2 4 3 2 2 1 3 2 1 2 3 2 1 3 4 2 1 4 3 4 22 97 100 25 8 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 91 90 t 1H J 17 | 87 87 m 1H | 87 87 s 1H | 82 82 ddd 1H J 19 27 75 | 74 73 m 9H | 73 72 m 2H | 58 58 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CN1CCC(c2ccc(F)cc2)C1=O)N1CCc2ccc(F)cc2C1 | ir: 3 2 2 12 6 2 2 4 7 9 8 12 6 11 5 8 11 7 8 7 13 16 13 11 4 7 7 11 3 4 7 6 6 4 7 8 11 16 3 5 4 2 6 5 3 6 3 6 8 14 9 7 29 19 55 100 19 0 5 9 3 0 3 4 7 4 12 22 9 21 5 7 4 3 3 4 3 2 3 3 1 1 3 6 7 11 22 11 4 6 6 8 29 10 6 11 7 19 7 6 4 9 7 7 4 7 6 6 20 4 6 4 3 11 28 7 2 4 16 13 14 31 14 10 8 8 4 4 5 6 7 4 3 3 4 7 9 3 10 5 9 5 13 7 4 8 13 31 66 18 39 5 14 9 4 2 3 3 2 1 2 5 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 1 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 3 7 6 7 4 5 11 15 5 6 17 38 19 47 56 69 5 6 8 9 2 3 4 2 2 3 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 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 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 73 73 m 2H | 71 70 m 2H | 70 69 m 2H | 69 68 ddq 1H J 9 16 121 | 46 45 d 2H J 11 | 42 41 d 1H J 132 | 41 40 d 1H J 132 | 37 37 m 2H | 35 35 m 2H | 34 34 ddd 1H J 53 72 122 | 29 29 dd 2H J 46 53 | 22 21 dddd 1H J 45 53 71 125 | 20 19 dddd 1H J 45 53 71 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)C[C@@H](c2ccccc2F)[C@H]1CO | ir: 4 6 7 6 6 7 7 9 6 6 8 6 9 9 7 6 6 7 7 14 23 11 5 7 9 6 6 7 6 6 6 6 6 5 5 5 6 11 9 7 6 7 34 52 7 10 6 5 6 5 5 5 5 5 6 7 7 7 5 5 7 8 8 5 5 6 6 5 6 8 9 6 5 8 6 8 7 5 6 8 6 5 7 8 9 35 100 32 13 9 8 9 13 13 8 5 6 5 5 6 10 9 6 5 6 7 5 5 6 5 5 6 9 9 6 9 11 6 11 10 13 9 7 6 9 8 7 7 8 7 7 11 9 5 5 7 12 19 8 7 7 4 6 11 13 4 3 11 32 79 23 0 3 8 7 4 5 7 5 5 6 6 5 4 5 6 5 4 5 6 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 7 7 7 5 7 6 7 7 10 9 9 19 44 22 16 7 7 6 5 8 19 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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: 74 73 dddd 1H J 6 15 36 90 | 73 73 tdd 1H J 15 40 82 | 73 72 td 1H J 15 87 | 72 71 ddd 1H J 15 80 101 | 41 39 m 2H | 38 37 t 1H J 58 | 37 37 m 1H | 35 34 m 1H | 29 29 d 3H J 15 | 28 27 ddd 1H J 18 34 148 | 26 25 dd 1H J 53 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(Nc3cccc(Br)c3)nccc2c1Nc1ncccc1-c1ccncn1 | ir: 4 4 5 7 6 7 4 6 5 4 5 6 4 4 4 4 7 5 5 5 4 4 6 13 11 7 6 5 5 11 12 17 4 5 10 6 6 9 12 17 54 0 11 10 9 6 15 21 9 4 5 5 5 10 4 3 4 4 4 6 3 5 4 5 4 3 4 5 5 5 4 7 4 9 8 5 5 5 4 10 8 4 5 5 5 4 10 4 4 5 4 4 4 4 8 4 6 6 3 4 27 5 10 4 14 44 5 4 4 4 4 12 5 4 3 3 4 4 4 5 3 3 3 4 5 15 5 4 7 6 3 4 3 5 12 15 8 6 5 7 17 15 14 9 5 19 5 8 4 4 6 7 17 13 12 100 4 8 7 53 29 11 6 4 4 4 4 7 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 4 3 3 4 4 4 5 5 7 18 67 33 8 5 6 4 5 6 4 4 4 4 4 4 4 3 3 5 5 4 4 5 7 11 10 12 75 12 7 7 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 94 93 t 1H J 16 | 91 90 m 2H | 90 89 s 1H | 83 83 dd 1H J 22 44 | 82 81 m 3H | 79 79 d 1H J 86 | 79 79 d 1H J 48 | 78 77 m 1H | 76 75 dd 1H J 16 45 | 73 73 m 4H | 23 23 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCn1nnnc1NC(=O)c1ccc(S(C)(=O)=O)cc1Cl | ir: 4 8 0 4 21 15 5 5 3 14 6 6 6 3 6 18 5 2 2 11 4 2 1 3 6 3 2 4 6 24 26 3 2 3 7 6 35 7 2 5 4 5 2 5 2 1 9 3 4 7 13 16 65 30 9 10 13 12 5 7 7 0 3 8 5 9 26 17 17 5 4 6 4 2 3 4 2 3 7 4 13 4 8 6 21 59 39 16 37 4 6 3 3 3 3 3 7 6 4 3 2 2 3 4 11 33 24 12 1 5 6 5 1 3 6 4 3 7 10 7 7 7 17 53 3 4 5 15 6 4 14 3 2 2 25 32 7 3 5 2 2 4 4 2 3 10 7 4 36 4 5 58 6 44 100 15 5 1 2 5 5 21 3 2 2 2 2 2 2 2 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 1 2 2 2 2 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 8 8 3 3 4 2 2 3 2 2 3 5 18 11 15 13 14 44 20 3 5 5 2 1 3 4 2 1 3 3 2 1 3 5 2 2 4 4 9 29 22 53 21 7 5 4 3 3 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1; 1HNMR: 80 80 d 1H J 92 | 80 79 d 1H J 22 | 79 78 dd 1H J 21 92 | 45 45 t 2H J 45 | 39 38 t 2H J 45 | 33 33 d 7H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Cc1ccccc1OCc1cccc(-c2cccc([C@H](N)CO)c2Cl)c1 | ir: 9 4 2 3 4 3 9 5 12 12 4 7 13 7 4 7 6 2 3 2 3 3 5 2 3 3 4 4 3 3 2 4 3 2 1 2 1 2 7 3 4 5 20 15 5 4 7 16 16 7 8 5 5 2 2 2 1 1 1 1 3 4 11 12 14 4 13 12 11 17 5 2 2 2 4 4 5 11 2 22 15 5 7 9 6 7 46 30 13 5 5 9 4 4 7 10 3 1 3 3 1 1 2 2 2 2 4 2 1 2 2 2 1 2 2 2 1 2 4 3 11 6 5 3 3 6 6 5 12 11 23 22 17 9 9 6 2 11 7 22 3 5 18 8 27 11 3 2 7 3 2 5 2 6 1 1 2 4 1 0 0 1 1 1 1 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 2 1 1 2 2 3 5 2 2 1 2 3 3 8 6 21 16 62 39 3 4 5 3 7 46 24 9 2 2 2 3 11 32 14 5 4 3 5 3 100 29 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 0 0 0 2 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 77 77 tt 1H J 9 21 | 76 75 m 2H | 74 73 m 5H | 73 73 ddt 1H J 8 18 77 | 73 72 td 1H J 18 78 | 72 71 td 1H J 12 76 | 69 69 dd 1H J 13 79 | 51 51 t 2H J 8 | 44 43 m 1H | 41 40 ddd 1H J 40 53 126 | 38 37 ddd 1H J 40 54 126 | 36 36 d 2H J 9 | 33 32 t 1H J 53 | 24 23 d 2H J 64 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCC(C2(C)CO2)CC1O | ir: 1 10 12 8 1 12 10 7 7 6 8 6 3 9 7 7 4 8 11 5 4 7 11 6 3 7 7 3 4 7 6 3 4 8 6 3 4 10 10 4 8 16 16 4 6 11 9 6 7 14 13 6 9 8 5 7 7 10 5 3 7 11 8 13 10 13 8 7 8 11 7 4 10 16 14 17 25 17 13 24 56 16 12 16 39 100 62 44 72 33 12 12 14 14 5 6 12 9 3 8 9 14 13 10 12 11 10 20 16 18 6 6 8 8 0 14 18 12 11 12 18 20 4 15 18 14 7 14 9 8 7 11 15 8 3 6 7 4 3 6 6 3 3 6 6 3 3 6 5 2 3 6 5 2 3 7 6 3 10 17 8 2 4 7 5 2 4 7 4 1 4 7 4 1 4 7 4 1 4 7 4 2 5 6 3 2 5 6 3 2 5 6 3 2 5 6 3 2 5 5 3 3 5 5 3 3 6 5 2 3 6 5 2 3 6 5 2 4 6 4 2 4 6 4 2 4 6 4 1 4 7 4 2 4 6 4 2 5 6 4 2 5 6 3 2 5 6 3 3 5 6 3 3 5 6 3 3 5 6 3 3 6 5 3 4 7 6 4 5 10 9 5 9 12 18 10 14 15 12 15 16 26 18 20 49 21 13 7 19 32 14 6 20 13 58 97 33 19 15 3 8 11 6 6 8 9 7 3 6 7 5 4 6 8 5 5 7 7 3 3 5 5 3 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 4 5 3 2 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 2 3 5 4 2 4 5 4 2 4 6 4 2 4 6; 1HNMR: 37 36 qdq 1H J 15 45 63 | 29 28 d 1H J 35 | 27 27 d 1H J 37 | 26 26 d 1H J 48 | 19 16 m 6H | 15 13 m 2H | 12 12 d 3H J 15 | 10 9 dd 3H J 15 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C(C)=O)C1CCN(c2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)C1 | ir: 2 1 2 2 2 1 1 2 2 2 2 4 0 1 1 1 1 4 4 5 4 4 4 5 5 6 18 15 7 5 2 3 2 1 1 1 1 4 2 3 8 7 19 100 16 2 2 2 2 1 1 1 1 1 1 1 1 0 1 2 2 5 2 2 1 0 1 2 3 7 5 5 4 2 3 4 1 0 1 2 1 1 1 1 5 7 5 4 3 6 8 2 3 3 3 2 2 3 3 2 1 1 4 1 1 8 6 2 1 2 4 2 3 2 4 2 5 3 4 5 3 4 8 4 23 12 8 11 21 17 6 7 4 4 7 10 15 18 8 2 2 5 4 2 1 33 3 50 17 4 2 2 1 4 18 1 2 66 10 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 2 1 2 3 2 1 1 2 2 4 7 11 14 5 9 15 3 4 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1H | 73 72 m 2H | 71 70 m 1H | 56 56 d 2H J 9 | 42 41 m 1H | 40 39 p 1H J 40 | 39 37 m 2H | 37 36 ddd 1H J 50 70 131 | 34 33 dq 1H J 76 123 | 33 32 dq 1H J 76 125 | 23 22 m 1H | 21 21 s 3H | 20 19 m 1H | 15 14 s 8H | 12 11 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(F)(F)c1nc2ccccc2nc1Cl | ir: 5 3 5 3 4 3 6 15 3 3 4 3 3 3 3 4 7 8 16 2 0 5 5 3 2 5 5 4 3 5 6 8 3 6 4 2 2 5 4 1 3 5 4 11 56 8 4 2 3 4 3 2 3 5 5 2 3 5 3 2 3 5 4 8 5 43 3 6 6 9 32 8 25 13 6 2 11 5 3 4 4 6 17 6 10 15 6 5 6 33 10 4 5 4 6 5 5 4 6 3 6 6 8 10 7 6 10 5 5 4 1 5 5 3 1 3 5 11 2 3 6 3 2 3 4 3 2 3 4 3 2 4 5 3 7 6 7 18 16 11 8 5 4 5 13 6 5 100 12 3 3 11 4 2 3 4 9 4 4 5 4 2 3 7 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 4 3 5 5 6 5 15 8 38 23 14 17 13 3 19 8 5 2 4 5 3 2 4 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 80 80 dd 1H J 16 82 | 79 79 dd 1H J 14 82 | 78 77 td 1H J 13 84 | 76 75 td 1H J 14 84 | 64 63 ddt 1H J 57 130 186 | 56 55 dq 1H J 21 183 | 55 54 dq 1H J 23 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C(N)=C/C(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 | ir: 2 7 4 2 3 4 5 7 12 8 24 19 12 8 7 11 11 5 5 7 3 6 6 14 7 8 19 30 77 84 17 9 12 5 10 8 10 8 5 6 9 10 19 26 20 10 8 12 8 11 5 8 6 8 7 50 33 19 3 9 3 5 4 2 3 3 5 2 5 6 6 6 3 3 2 4 9 8 5 7 8 20 8 6 4 4 2 3 2 3 2 3 3 5 4 2 2 8 2 3 4 3 1 5 10 4 5 3 3 2 1 2 3 1 4 12 3 4 1 3 5 3 1 3 6 7 8 5 7 15 17 10 5 5 3 13 7 1 2 5 3 6 7 9 6 3 3 4 10 19 45 17 13 45 20 9 2 22 22 7 11 42 13 12 6 0 3 3 2 0 1 3 2 1 2 3 2 0 1 2 1 1 1 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 2 1 2 3 3 3 3 5 3 2 2 2 3 9 7 8 27 15 10 13 4 5 5 3 2 1 3 3 3 2 4 4 2 2 20 39 91 27 15 7 9 46 40 20 31 39 45 100 17 8 5 4 5 2 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 2 1 3 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 98 98 s 1H | 90 89 s 2H | 78 77 m 2H | 76 76 m 2H | 49 49 q 1H J 13 | 30 29 m 2H | 26 25 m 2H | 20 20 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C | ir: 14 8 6 4 6 3 6 5 6 10 3 1 2 2 2 2 1 2 2 2 1 3 2 4 4 5 3 5 4 17 42 72 10 14 9 5 4 5 2 18 6 4 1 2 2 3 2 2 3 1 1 1 2 2 1 2 1 1 1 1 1 2 3 3 2 2 2 2 2 4 1 1 12 4 4 6 2 7 11 2 2 6 8 2 2 1 1 1 3 4 2 2 1 1 2 2 3 4 6 4 1 1 2 3 4 3 3 3 6 3 2 2 3 2 3 2 4 4 5 6 11 23 21 9 3 3 4 6 4 5 5 3 1 2 4 11 2 2 2 4 5 7 6 72 8 39 25 8 4 100 0 3 4 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 1 1 2 2 2 2 2 5 3 5 11 10 11 6 21 12 11 5 3 3 2 3 2 2 3 2 1 1 1 1 1 1 2 2 2 3 3 5 22 47 9 4 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; 1HNMR: 73 72 m 5H | 50 49 m 2H | 45 44 dt 1H J 70 95 | 37 37 s 2H | 32 31 ddt 1H J 8 68 141 | 29 28 ddt 1H J 9 69 143 | 12 12 dd 6H J 9 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@@H](C(=O)O)N(C)C | ir: 1 0 1 2 3 1 1 1 2 2 1 11 16 4 19 5 2 5 5 3 42 87 63 24 10 0 3 4 6 1 1 1 2 0 1 1 1 1 1 3 1 0 0 1 1 0 0 1 1 0 1 8 4 4 3 1 1 0 1 1 1 1 3 4 4 2 1 11 10 2 2 2 2 1 2 3 4 15 100 66 2 1 3 3 3 4 4 38 12 5 1 2 1 3 6 12 5 2 2 2 1 2 3 1 1 3 9 16 6 3 2 1 0 1 2 1 1 2 5 2 2 4 5 4 2 1 1 1 1 4 1 5 4 1 2 1 0 1 1 1 1 1 1 1 3 18 17 1 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 2 2 2 4 6 2 1 0 0 0 0 0 0 1 0 0 23 18 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 99 s 1H | 34 34 dtt 1H J 16 31 84 | 23 23 d 6H J 15 | 22 21 dp 1H J 65 84 | 10 9 dd 3H J 15 64 | 9 9 dd 3H J 15 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cccnc2)nc1CO | ir: 14 10 9 8 8 9 11 10 14 12 11 9 6 8 7 7 11 8 8 7 6 9 7 9 8 8 6 6 10 8 8 7 10 45 12 9 12 11 14 12 9 7 7 7 6 7 6 8 8 6 7 9 27 49 11 46 23 10 6 5 8 19 14 11 8 10 7 5 7 13 6 6 7 8 6 5 7 8 10 10 7 8 8 13 14 73 26 36 21 18 10 9 9 11 9 9 7 7 6 6 6 6 6 6 7 6 6 6 7 6 6 6 9 17 9 9 6 8 8 7 9 7 5 8 7 6 5 7 8 8 5 7 7 5 6 10 93 46 14 9 7 14 7 5 6 7 9 7 6 8 10 18 8 17 22 10 7 9 7 8 8 0 32 6 6 8 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 6 6 6 6 6 5 6 6 6 5 5 6 6 6 6 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 6 6 6 6 6 6 6 6 5 6 6 5 5 5 6 6 5 5 6 5 5 6 6 5 5 6 6 5 5 6 6 6 5 6 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 6 6 7 6 5 6 8 6 6 7 8 7 8 11 11 10 22 38 8 11 8 7 11 19 100 31 11 10 7 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 6 6 6 5 6 6 5 5 6 5 5 5 6 6 5 5 6 6 5 5 5 6 6 5 5 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; 1HNMR: 91 91 d 1H J 19 | 87 86 dd 1H J 17 48 | 84 83 dt 1H J 18 84 | 79 78 d 1H J 84 | 74 73 m 2H | 48 47 d 2H J 59 | 39 38 s 2H | 36 36 t 1H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(C)CCN(c2ncc(Br)cn2)CC1C | ir: 1 1 1 1 1 1 2 2 2 2 1 2 4 1 1 1 3 2 1 1 1 1 1 0 0 1 1 1 9 1 1 1 1 1 2 5 13 6 2 2 1 1 1 1 1 1 0 1 0 0 1 1 1 1 2 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 2 2 2 1 1 2 1 1 1 0 1 1 4 1 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 4 5 2 2 5 1 2 2 0 6 0 1 2 1 2 3 6 7 8 3 1 1 2 2 2 1 1 1 3 4 3 3 4 1 0 100 4 2 3 1 2 15 2 1 1 2 2 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 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 0 0 0 0 0; 1HNMR: 83 82 s 2H | 42 41 m 3H | 39 38 dd 1H J 68 146 | 38 37 ddd 1H J 57 83 158 | 36 35 ddd 1H J 57 84 156 | 24 23 ddd 1H J 57 84 128 | 23 22 m 1H | 21 20 ddd 1H J 55 82 126 | 13 12 t 3H J 60 | 12 11 d 3H J 14 | 10 10 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(OCCl)cc1 | ir: 3 3 0 2 4 2 1 3 5 9 6 13 3 2 2 3 6 2 1 2 2 1 1 2 2 1 1 2 3 2 1 3 2 1 1 2 2 1 1 2 14 1 7 4 2 0 2 4 3 0 9 50 30 100 45 15 4 2 2 2 2 2 5 31 22 12 5 4 4 15 4 3 2 1 2 2 1 1 2 2 1 1 2 2 1 2 14 11 8 3 4 3 2 2 2 2 2 7 6 4 2 1 2 2 1 2 3 2 1 2 4 2 1 2 2 2 1 2 2 2 1 4 4 3 2 4 7 5 3 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 3 3 6 30 33 9 3 13 7 7 5 1 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 2 3 3 2 3 2 3 11 58 42 45 14 5 8 4 2 3 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 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 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 71 71 dq 2H J 8 85 | 68 68 m 2H | 57 57 s 2H | 23 23 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(NS(=O)(=O)N(C)CCN(C)C)nc(SCc2cccc(F)c2F)n1 | ir: 1 12 3 4 3 3 2 6 2 3 8 3 6 9 5 4 3 2 1 1 0 1 2 1 0 1 2 1 1 0 1 1 1 4 12 25 43 11 4 8 10 1 2 3 2 2 5 22 9 19 8 3 3 11 13 14 4 5 8 5 7 5 4 20 13 19 12 24 27 11 18 7 6 4 4 3 3 3 3 2 4 3 5 11 8 10 7 9 36 10 12 12 26 13 9 6 7 10 13 12 11 7 2 4 15 5 3 5 21 6 3 2 4 3 1 1 1 3 2 2 1 1 3 1 12 5 2 2 15 11 2 2 2 1 3 4 2 0 0 4 7 40 11 100 7 2 4 0 1 1 1 1 1 0 2 3 7 8 80 5 2 2 1 0 1 1 1 0 1 1 1 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 3 1 1 1 1 2 4 10 6 5 13 30 7 3 2 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 2 3 3 9 69 22 13 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 96 s 1H | 72 71 m 2H | 71 70 m 1H | 61 61 s 1H | 45 44 dd 2H J 7 37 | 40 40 s 3H | 31 30 t 2H J 74 | 29 28 s 3H | 28 27 t 2H J 73 | 24 23 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(OCc2ccccc2)c1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1 | ir: 5 3 1 3 1 7 7 8 9 18 11 5 6 6 15 7 6 10 2 8 6 7 9 4 5 3 3 6 4 4 23 21 11 26 37 29 16 7 5 12 29 5 3 16 7 9 12 51 24 4 5 10 27 14 44 9 8 9 6 29 5 4 5 5 26 11 6 2 7 10 7 8 6 5 3 4 7 10 17 12 7 4 5 2 2 1 3 5 12 14 12 7 6 9 6 4 13 13 21 8 2 2 5 12 9 7 5 5 2 2 3 3 5 2 4 3 3 6 7 14 20 15 20 12 22 23 36 28 15 25 23 27 29 13 14 90 43 30 24 36 7 19 29 56 59 19 20 3 3 10 18 4 3 2 3 10 82 49 12 5 7 3 2 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 2 2 4 2 2 1 6 3 2 3 4 4 13 22 44 22 30 100 48 26 7 7 3 6 3 4 5 2 3 8 1 2 4 9 29 24 35 85 74 11 9 8 3 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 75 74 d 1H J 77 | 74 74 dq 2H J 10 74 | 74 73 m 2H | 73 72 m 2H | 69 69 d 1H J 79 | 68 67 ddd 2H J 9 81 104 | 52 51 t 2H J 8 | 41 40 dtdd 1H J 15 51 66 81 | 38 38 s 3H | 32 32 d 3H J 16 | 20 19 dd 2H J 66 124 | 18 17 dd 2H J 66 124 | 16 15 s 1H | 13 13 s 5H | 12 11 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCNCCc1ccccc1OC | ir: 0 1 1 1 1 2 5 2 1 3 6 3 0 1 2 1 1 1 3 1 0 1 1 1 4 2 1 0 0 1 1 0 1 1 2 1 2 7 7 3 6 23 92 25 9 2 14 7 10 13 7 3 2 4 3 2 2 1 2 3 2 4 3 5 6 5 4 13 9 11 21 20 9 11 5 7 2 1 1 0 1 1 2 4 2 2 1 1 1 3 5 4 2 2 1 2 3 2 1 1 2 2 4 3 5 1 3 3 6 17 28 20 29 10 7 8 8 4 6 4 5 4 3 3 4 3 1 4 4 2 6 7 5 7 10 2 4 9 7 3 2 2 2 5 2 2 1 4 14 18 2 1 1 1 1 2 1 0 1 3 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 2 1 2 2 4 4 3 4 3 2 3 2 2 8 9 8 9 45 17 7 3 2 2 1 1 0 1 1 1 1 1 1 2 1 4 5 34 100 21 5 4 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1; 1HNMR: 73 72 td 1H J 20 74 | 71 70 ddt 1H J 9 21 75 | 71 70 td 1H J 9 74 | 69 69 dd 1H J 10 76 | 38 38 s 2H | 36 36 p 1H J 48 | 29 29 q 2H J 52 | 28 28 m 2H | 27 27 td 2H J 47 55 | 16 15 tt 2H J 55 76 | 13 12 m 8H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc2c(N)nc3cc(OCCCn4cccc4)ccc3c2s1 | ir: 3 4 6 4 6 2 6 4 3 3 8 10 11 10 2 2 2 2 3 3 9 4 2 2 24 14 5 4 4 4 2 2 2 2 3 1 6 5 9 13 5 1 4 4 3 1 1 2 4 9 7 5 2 1 1 2 3 2 2 1 1 1 2 3 2 3 4 8 18 2 5 2 3 4 2 7 2 2 1 1 1 1 1 0 1 0 1 2 6 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 6 5 3 2 1 11 3 15 16 7 0 2 3 3 2 2 3 1 3 2 1 3 1 3 31 4 9 6 3 5 7 4 4 2 1 3 2 1 3 12 5 4 42 20 3 15 49 16 10 12 4 2 9 31 8 1 1 1 1 0 1 5 11 2 1 0 1 1 0 0 0 1 0 1 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 1 0 0 1 0 0 1 1 1 1 1 2 2 1 2 2 1 1 2 1 1 3 4 5 7 18 16 12 13 16 4 2 1 2 1 1 1 1 0 1 1 1 1 17 13 3 2 1 1 1 1 1 1 1 2 5 100 11 1 0 1 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; 1HNMR: 77 77 d 1H J 83 | 72 72 d 1H J 22 | 69 69 dd 1H J 22 82 | 67 67 ddd 2H J 15 22 35 | 60 60 t 2H J 31 | 58 58 s 2H | 41 41 t 2H J 58 | 39 39 tt 2H J 9 61 | 30 29 t 2H J 58 | 20 20 p 2H J 60 | 18 17 qt 2H J 58 73 | 10 10 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCOc1ccccc1-n1c(Cl)c(C=O)c2ccccc21 | ir: 4 3 1 2 3 2 0 4 4 2 0 2 3 1 0 2 3 2 6 3 3 1 0 2 2 0 0 2 2 0 0 2 2 0 1 3 2 0 1 5 7 7 31 35 7 2 5 2 2 1 1 3 2 1 5 4 3 1 2 3 2 3 3 2 2 3 6 19 7 4 16 19 4 3 4 5 4 5 19 5 2 2 3 4 9 4 3 2 0 1 2 2 8 2 3 2 0 1 3 2 2 2 4 2 0 5 9 3 1 3 3 3 2 3 5 2 1 3 3 2 3 2 4 3 5 6 3 1 1 2 3 1 1 2 3 2 1 8 6 5 1 3 5 2 1 5 5 24 8 9 7 6 2 2 3 1 1 3 23 6 2 6 3 0 1 3 2 0 1 3 1 0 2 3 1 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 4 3 2 1 4 4 2 1 2 3 2 2 2 8 7 4 17 100 60 6 5 6 2 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 84 83 dd 1H J 16 72 | 75 75 ddd 2H J 16 63 145 | 74 73 ddd 1H J 13 63 73 | 73 72 td 1H J 15 71 | 72 71 m 2H | 70 69 dd 1H J 16 68 | 42 41 t 2H J 62 | 36 35 t 2H J 64 | 33 33 s 3H | 21 20 p 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1ccnc(Br)c1)c1cccc(F)n1 | ir: 0 3 4 3 8 9 5 3 4 5 3 10 1 3 3 3 2 7 7 3 3 4 6 43 12 3 3 1 1 9 41 10 9 6 7 2 2 2 2 3 14 3 2 2 2 5 6 15 58 9 4 1 3 4 3 2 1 2 2 1 1 2 1 8 14 8 17 13 4 3 1 1 2 4 13 26 5 4 3 2 5 12 5 4 2 5 18 4 2 4 2 2 2 2 6 5 11 8 6 2 2 2 2 2 9 7 2 2 3 2 1 3 2 2 2 1 2 2 2 2 4 5 7 6 7 5 41 10 5 3 2 5 100 2 9 37 13 3 2 2 2 2 2 2 2 2 16 25 49 3 2 8 2 1 13 43 30 11 3 61 19 2 4 2 2 2 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 2 2 3 5 4 2 2 2 3 2 4 4 6 11 14 89 42 12 9 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 84 84 d 1H J 43 | 79 78 td 1H J 48 75 | 78 78 dd 1H J 13 74 | 74 74 dt 1H J 9 21 | 74 73 ddd 1H J 10 21 40 | 72 71 ddd 1H J 13 76 102 | 46 46 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1c(C)cc2nc(C(F)(F)F)ccc2c1Br | ir: 5 6 8 4 1 3 7 5 10 6 4 3 1 4 9 3 2 4 3 6 11 15 7 3 2 4 5 2 2 4 12 3 5 9 24 5 2 4 5 13 2 4 3 2 3 4 3 4 53 60 6 2 4 4 4 100 42 9 3 0 4 7 12 2 4 20 21 6 5 17 20 36 54 27 6 55 12 8 6 3 6 5 10 3 5 5 3 7 19 7 4 2 5 4 17 78 11 6 23 17 3 39 18 5 4 4 5 27 6 3 2 4 5 10 2 4 4 18 2 4 4 3 3 9 5 3 3 4 4 8 9 6 32 4 2 4 6 14 15 4 8 81 12 9 11 4 3 3 7 4 20 6 4 7 74 10 11 36 16 6 4 2 3 4 4 19 6 5 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 6 2 2 5 5 3 3 4 3 4 43 9 7 16 11 11 33 31 53 30 8 10 39 11 5 3 4 4 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3; 1HNMR: 86 85 d 1H J 107 | 79 78 m 1H | 79 78 s 1H | 72 71 m 1H | 56 56 dd 1H J 21 162 | 55 54 dd 1H J 21 109 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCNc1ccccn1 | ir: 6 4 15 14 6 10 33 7 7 3 3 8 18 8 2 2 5 4 4 3 12 19 11 15 8 5 4 5 4 4 2 4 8 17 12 0 1 14 46 33 6 2 10 12 3 3 2 3 2 2 2 2 3 8 16 16 2 1 1 1 1 1 1 2 4 8 1 1 1 6 5 2 1 1 1 1 1 1 3 5 5 4 8 3 2 31 100 10 5 4 0 4 6 4 6 6 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 3 4 3 2 1 1 1 3 4 3 3 7 18 21 3 1 2 3 6 2 2 3 1 2 3 16 12 2 2 3 4 10 51 75 24 6 4 7 16 7 2 1 27 29 4 2 25 20 2 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 1 3 2 6 14 27 10 3 3 2 2 2 5 11 5 3 2 2 2 2 1 1 2 3 2 2 2 6 13 24 30 44 42 14 8 8 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 dd 1H J 17 43 | 78 78 td 1H J 17 73 | 71 71 dd 1H J 14 76 | 66 66 t 1H J 53 | 66 65 ddd 1H J 15 44 71 | 41 40 t 1H J 54 | 38 37 q 2H J 51 | 37 36 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O[C@H]1C[C@]2(c3ccccc3)N[C@H]1CC[C@H]2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | ir: 4 4 5 1 2 3 2 0 2 2 1 1 1 1 1 3 5 5 3 0 0 1 4 1 1 1 2 0 0 1 5 11 12 10 2 2 1 2 2 2 2 38 18 3 2 1 1 2 1 0 1 3 15 4 2 1 2 3 4 13 45 95 10 3 14 18 20 31 13 17 6 16 12 4 2 2 3 2 2 3 2 2 1 4 5 14 9 4 28 23 11 6 10 17 21 8 5 4 21 30 47 8 5 3 0 4 5 5 0 16 46 23 5 3 8 29 20 17 12 4 13 12 13 8 6 3 6 11 15 38 24 7 2 3 5 19 3 0 0 1 1 1 1 4 17 3 4 0 1 1 0 1 4 3 1 0 0 1 0 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 1 1 1 1 2 2 1 2 1 3 3 3 2 2 4 4 3 7 7 16 6 19 41 26 3 8 2 4 6 16 100 4 4 1 2 3 2 1 1 1 2 4 91 7 2 3 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 td 1H J 9 24 | 76 76 dt 2H J 9 20 | 74 73 m 2H | 73 72 ddt 2H J 15 68 75 | 73 72 m 1H | 47 46 dt 1H J 9 113 | 46 45 dt 1H J 9 113 | 42 41 m 2H | 37 36 d 1H J 46 | 35 35 d 1H J 44 | 33 32 dddd 1H J 18 36 47 65 | 23 23 ddd 1H J 18 35 143 | 21 19 m 3H | 19 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(S(=O)(CCCCO)=NCCN2CCOCC2)cc1 | ir: 14 4 2 8 5 3 16 9 3 4 3 2 2 1 10 3 2 1 3 1 2 1 1 2 2 3 4 6 2 2 1 1 2 7 3 2 1 2 3 1 2 1 1 1 2 1 2 2 3 0 2 1 3 8 22 6 2 2 4 1 1 1 0 0 1 2 2 1 1 4 0 1 2 4 1 23 5 7 5 4 10 3 5 4 3 4 28 10 19 11 9 3 2 5 7 3 8 5 4 8 3 4 4 4 4 4 8 2 1 0 1 1 1 1 1 1 1 1 1 2 11 2 1 2 1 2 3 2 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 3 1 3 6 15 18 16 7 1 1 1 0 40 3 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 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 1 0 1 1 0 1 0 1 1 1 1 2 1 4 4 2 1 1 1 1 1 1 2 9 3 5 19 5 2 2 3 1 2 4 15 3 4 2 1 1 1 1 0 2 8 41 2 1 0 1 1 2 1 1 2 5 100 24 5 1 2 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 77 77 m 2H | 67 67 m 2H | 38 37 t 2H J 78 | 37 36 m 4H | 36 35 m 4H | 30 30 t 2H J 92 | 28 28 t 2H J 78 | 26 26 m 4H | 25 24 t 1H J 59 | 19 18 m 2H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(NC(C(=O)c2cn(C)c3ccccc23)c2cc(C)on2)c1 | ir: 8 9 4 7 18 5 4 4 4 10 12 23 28 20 22 28 5 7 28 7 7 6 6 5 6 10 6 37 19 5 13 8 5 3 4 4 2 2 2 3 3 9 8 34 17 13 14 40 5 3 3 3 2 2 3 3 3 3 3 3 3 4 10 4 7 14 14 23 11 5 13 20 9 18 7 7 4 8 9 8 6 8 3 4 4 3 2 3 3 5 6 3 3 5 5 3 7 3 3 3 4 5 9 16 1 4 4 3 0 24 8 4 3 4 4 6 7 9 18 18 9 8 8 4 8 9 5 5 4 4 6 5 4 3 2 3 3 5 18 12 8 15 19 41 29 4 10 5 4 3 3 10 8 6 25 22 14 6 5 3 3 6 14 9 3 2 3 3 2 2 2 2 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 3 2 2 2 2 2 2 2 2 2 3 2 4 4 2 2 3 3 2 3 3 4 4 5 6 4 5 6 3 16 59 79 34 24 10 6 5 3 3 3 3 3 2 2 3 2 2 3 5 4 3 5 5 6 14 100 48 13 7 6 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 82 m 1H | 80 80 s 1H | 74 74 m 1H | 74 73 m 1H | 73 72 m 2H | 72 71 t 1H J 81 | 66 65 ddd 1H J 12 21 80 | 65 65 d 1H J 8 | 64 64 ddd 1H J 12 21 79 | 63 62 t 1H J 22 | 59 59 m 1H | 38 38 s 2H | 38 37 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cnccc1I)c1ccnc(Cl)c1 | ir: 0 0 0 0 3 3 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 0 0 1 2 5 3 3 2 3 1 1 1 7 6 3 3 2 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 3 4 2 1 1 0 0 1 2 2 1 1 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 1 1 0 0 1 1 12 1 1 1 0 0 0 0 1 1 0 1 1 0 0 0 0 0 1 3 3 17 4 1 0 0 1 1 0 0 4 100 22 22 4 1 1 2 5 2 3 2 2 1 1 1 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 4 3 6 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 2 2 4 7 7 4 2 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 d 1H J 14 | 85 85 d 1H J 44 | 83 82 dd 1H J 14 38 | 78 78 m 2H | 77 76 d 1H J 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(n1)CCNC2 | ir: 3 1 0 1 2 2 4 10 4 4 0 3 9 1 1 2 2 7 15 13 3 1 1 7 7 1 1 1 1 1 2 6 26 12 14 4 6 0 1 3 2 0 1 2 2 3 8 25 30 24 19 17 38 22 5 2 4 2 3 5 4 2 3 3 13 6 7 10 17 10 17 8 1 1 2 5 5 3 3 2 1 1 2 2 1 1 2 4 11 2 1 5 4 1 3 7 1 1 3 2 0 1 2 1 0 1 3 1 0 3 10 6 3 18 100 39 20 10 2 2 3 5 3 3 4 8 29 14 5 2 1 4 5 3 5 3 7 36 29 3 2 2 2 1 3 4 7 2 3 5 30 52 6 1 1 1 1 7 32 1 1 2 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 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2 3 2 3 2 1 2 2 3 4 3 3 3 5 10 19 17 5 6 3 1 1 1 1 2 2 2 2 1 1 1 1 3 5 44 53 5 3 3 3 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 73 dt 1H J 8 77 | 70 69 m 1H | 41 40 dd 2H J 9 55 | 32 31 m 2H | 29 29 m 2H | 28 27 p 1H J 53 | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1c2c(C#N)cc(CCc3ccccc3)cc2[C@@H]2CNCC[C@@H]21 | ir: 1 4 2 2 0 1 2 2 0 1 2 1 2 3 1 1 0 14 5 3 1 2 3 3 2 4 5 4 10 11 5 6 8 6 7 6 18 6 5 10 7 20 39 11 4 1 2 1 2 2 4 5 3 4 2 1 2 2 1 1 1 0 2 2 4 1 4 2 5 3 6 5 5 8 1 1 2 4 2 2 1 1 1 1 1 2 4 10 2 9 1 1 7 4 7 9 2 2 1 1 0 1 0 0 1 1 2 2 1 1 4 1 4 5 4 7 44 46 13 2 3 4 3 4 3 2 5 7 5 11 18 8 6 9 10 14 7 4 2 1 1 4 28 5 3 2 6 0 3 3 7 2 2 4 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 2 3 1 2 2 1 2 4 4 4 6 12 7 30 11 4 4 2 2 2 1 2 2 1 2 1 3 3 3 0 3 5 16 100 43 10 10 2 2 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; 1HNMR: 73 72 m 2H | 73 72 s 1H | 72 71 m 4H | 37 37 dtt 1H J 15 32 77 | 33 32 ddd 1H J 38 53 126 | 30 29 m 5H | 29 28 m 3H | 29 29 s 2H | 27 26 tt 1H J 42 53 | 23 23 tt 1H J 7 37 | 21 20 dddd 1H J 26 53 64 126 | 19 18 dddd 1H J 26 36 51 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#Cc3cccc(F)c3)n2)c1 | ir: 1 1 2 2 2 2 1 2 4 2 4 10 1 5 1 4 2 4 2 1 2 3 1 1 2 4 2 2 2 4 3 5 2 3 2 1 1 2 2 1 1 1 2 2 6 8 12 27 26 8 7 4 3 2 2 2 1 2 1 0 1 1 2 2 3 3 2 1 8 4 1 1 1 2 1 2 4 1 5 4 4 2 2 1 1 1 1 1 2 1 3 5 2 1 1 1 2 2 2 2 2 3 1 2 1 1 1 1 1 1 2 1 1 1 1 1 4 6 4 2 2 2 4 3 3 2 5 2 4 2 5 2 4 2 1 2 2 2 15 1 30 4 2 2 3 1 2 1 1 1 1 7 3 0 100 28 5 1 1 3 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 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 86 14 8 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 12 7 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; 1HNMR: 78 77 dd 1H J 65 72 | 75 72 m 6H | 72 72 dt 1H J 21 121 | 72 71 dddd 1H J 13 22 68 103 | 71 70 d 1H J 70 | 70 69 q 1H J 8 | 69 68 m 1H | 57 57 d 1H J 54 | 55 54 m 1H | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(CN(CC#N)C(=O)c1ccc(OC)cc1C(=O)c1ccccc1)OCC | ir: 7 5 15 14 7 12 10 6 7 5 15 9 8 7 10 6 3 5 8 4 4 4 9 5 9 11 14 5 4 5 8 38 11 15 11 18 26 20 10 65 5 41 7 4 7 6 5 3 3 7 4 5 5 16 76 13 5 3 19 8 29 7 7 3 9 7 8 11 11 13 12 9 9 5 10 18 11 20 24 7 11 7 5 8 6 9 3 9 6 5 3 3 4 4 2 3 4 8 3 5 7 7 5 5 5 4 10 6 8 4 9 9 8 7 0 8 13 60 19 8 6 9 15 24 27 8 16 11 9 13 10 10 9 5 7 7 6 6 2 15 32 32 41 34 12 6 12 6 3 10 11 4 5 5 5 9 4 2 3 4 8 2 4 5 3 3 3 4 3 2 3 4 3 2 3 4 3 2 4 45 3 4 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 3 3 4 5 4 4 5 4 6 5 5 5 5 5 12 8 11 20 8 40 77 100 21 9 4 5 5 5 4 5 5 3 2 3 4 3 3 4 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 78 78 d 1H J 89 | 77 77 m 2H | 76 75 m 1H | 75 75 m 2H | 74 74 d 1H J 27 | 71 70 dd 1H J 27 89 | 50 50 t 1H J 27 | 45 44 s 2H | 38 38 s 2H | 37 36 m 4H | 36 35 dq 2H J 64 114 | 12 12 t 6H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(C(C#N)c2ccc(C(F)(F)F)cc2)CC1 | ir: 5 3 8 5 7 11 5 5 2 6 14 14 4 6 4 4 2 5 14 3 4 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 3 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 10 25 22 3 2 5 2 2 4 3 3 2 4 3 4 4 3 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 5 3 2 3 5 2 2 3 2 4 6 7 21 23 4 3 3 6 4 4 2 5 5 2 4 100 7 10 5 5 6 9 7 12 6 4 8 11 9 5 14 6 10 5 9 3 8 3 5 3 4 4 5 4 2 2 2 2 2 2 1 6 10 9 90 6 8 4 3 2 1 1 2 2 1 5 3 2 1 2 3 2 0 2 3 2 0 2 3 1 0 2 16 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 3 4 3 3 3 2 4 4 3 2 4 8 6 5 19 12 9 69 9 3 3 3 2 3 2 2 2 2 2 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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; 1HNMR: 77 76 dq 2H J 14 75 | 75 75 m 2H | 39 38 m 1H | 37 36 ddd 2H J 59 86 123 | 35 34 ddd 2H J 57 84 121 | 24 23 dp 1H J 56 82 | 20 19 ddt 2H J 57 84 121 | 17 16 ddt 2H J 56 84 121 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2nc(CCN)cn2C(c2nc(C)c(C)c(=O)n2Cc2ccccc2)C(C)C)cc1 | ir: 4 3 3 8 4 6 4 6 8 4 9 3 2 2 5 1 1 1 2 5 5 15 7 4 10 15 4 5 3 3 5 2 3 1 2 13 6 17 22 42 10 12 15 20 16 12 19 30 11 3 7 6 14 39 17 3 4 2 4 5 3 2 2 1 5 3 7 15 17 23 7 13 15 21 71 13 4 2 7 5 4 10 32 7 2 3 3 5 4 20 7 1 5 3 3 2 1 2 3 4 7 10 4 1 1 1 0 2 4 3 3 9 10 11 4 1 3 3 5 5 2 6 15 17 3 10 6 8 15 26 22 46 28 12 53 38 19 11 9 5 7 41 12 11 6 4 6 1 9 87 6 1 9 4 3 24 7 37 4 2 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 2 2 5 8 3 2 7 7 4 14 13 15 57 100 25 9 27 7 4 0 4 3 2 1 8 12 10 19 56 9 7 8 4 6 12 76 78 15 5 2 2 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 73 72 m 8H | 70 70 q 1H J 8 | 52 51 m 2H | 47 47 m 1H | 32 31 tt 2H J 45 70 | 28 28 td 2H J 9 45 | 27 26 dp 1H J 64 128 | 24 23 m 6H | 20 19 q 3H J 10 | 19 18 t 2H J 70 | 10 9 dd 6H J 15 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H]1CC[C@@H](Oc2ccc(NC(=O)C(=O)NN)cc2)CC1 | ir: 1 1 1 1 2 3 4 5 4 3 3 4 8 2 4 6 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 2 1 1 3 2 3 17 28 24 6 2 3 2 2 1 1 3 6 7 1 2 2 3 4 10 19 7 5 2 5 5 20 8 4 6 2 2 1 12 1 1 1 3 20 4 3 1 2 1 0 1 1 1 2 1 2 1 4 1 1 4 4 3 2 1 2 2 2 1 1 1 2 6 6 3 1 3 2 2 3 7 4 3 2 3 2 2 3 2 2 1 1 1 1 2 3 2 1 1 2 1 3 2 17 100 7 3 1 2 2 1 7 13 17 2 1 1 2 37 13 2 6 4 5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 1 0 2 9 9 2 7 13 11 4 3 2 1 1 0 0 1 1 0 0 1 1 3 4 1 1 0 0 1 3 25 40 6 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 85 84 t 1H J 42 | 76 76 m 2H | 69 69 m 2H | 50 49 d 2H J 42 | 45 45 tt 1H J 34 63 | 42 41 qd 2H J 11 64 | 24 23 tt 1H J 51 78 | 21 20 m 2H | 20 19 m 2H | 18 17 dddd 2H J 61 78 87 132 | 17 16 ddtd 2H J 27 61 88 137 | 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. |
COCCn1cc(-c2nc(N)ncc2Cl)c2cc(I)ccc21 | ir: 12 15 13 13 14 14 13 14 14 13 14 16 12 12 13 14 14 13 17 15 13 13 13 13 13 13 16 16 16 14 20 14 16 15 15 13 13 14 21 16 22 19 24 19 16 14 15 15 14 13 12 12 12 17 17 14 12 13 12 13 13 13 13 14 17 16 13 14 16 13 13 13 13 13 12 12 12 13 14 12 12 12 14 12 13 12 12 12 13 12 12 12 13 15 12 12 12 13 12 12 13 14 13 12 13 12 12 13 14 12 12 12 13 13 12 12 13 15 12 14 14 12 12 13 13 13 13 15 14 13 13 13 14 13 13 12 13 13 12 13 14 15 18 16 17 39 49 40 29 13 15 17 14 16 17 27 16 0 17 10 12 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 12 12 12 12 12 14 15 15 14 19 14 15 15 19 17 14 12 12 13 13 12 12 13 13 13 14 14 26 19 15 13 13 12 12 13 13 12 13 13 15 100 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12; 1HNMR: 82 82 s 1H | 80 80 d 1H J 19 | 77 77 q 1H J 8 | 76 76 dd 1H J 21 78 | 73 73 d 1H J 77 | 66 65 s 2H | 41 41 td 2H J 8 38 | 37 36 t 2H J 38 | 35 35 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.