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C=CCN(C=O)CC=C | ir: 9 6 3 10 5 8 1 6 10 4 2 7 9 8 2 7 8 3 2 7 9 5 3 6 9 10 4 23 37 5 5 13 9 5 3 7 5 2 2 6 5 1 3 6 4 0 3 6 4 0 3 8 6 5 6 7 4 0 5 8 4 9 13 13 5 2 6 9 9 1 27 82 81 19 7 6 5 4 5 6 4 5 9 21 8 4 7 11 5 15 13 17 7 4 7 9 6 4 6 9 5 10 14 10 4 17 28 18 14 18 16 12 2 4 6 6 3 7 16 12 3 5 9 4 4 6 6 4 7 7 7 2 3 7 8 15 14 40 58 23 16 6 7 4 3 5 5 3 2 5 4 2 3 6 4 6 76 100 55 31 5 7 5 1 3 6 4 1 3 5 3 1 3 6 3 1 3 5 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 4 1 3 5 4 1 3 5 3 1 3 6 3 1 3 5 3 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 4 5 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 6 3 8 9 5 4 5 13 52 28 14 10 15 13 14 26 11 11 12 27 18 21 22 21 6 3 5 6 3 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 3 2 3 5 3 1 3 5 3 1; 1HNMR: 81 81 p 1H J 9 | 58 57 ddt 2H J 58 112 166 | 53 52 ddt 2H J 13 24 165 | 51 51 m 2H | 38 38 dq 4H J 13 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C1=CC2=C(C1)CCCO2 | ir: 3 8 5 46 5 5 5 3 2 4 4 3 4 4 4 4 3 4 4 3 3 4 5 5 3 10 14 7 7 7 5 11 22 29 8 10 5 5 4 4 5 4 5 3 4 4 3 4 4 3 5 4 4 3 3 3 3 3 4 5 7 30 8 0 5 8 7 5 8 13 5 3 4 4 3 3 4 5 3 4 10 9 16 15 4 26 4 4 4 4 4 5 10 12 7 6 4 4 4 4 3 4 4 4 3 5 4 5 8 6 7 6 8 7 5 7 7 7 4 6 5 10 7 9 16 12 12 6 9 3 2 12 4 8 3 4 4 4 7 40 14 36 7 4 4 4 5 18 20 58 7 10 10 7 14 0 3 4 4 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 5 3 6 6 14 5 14 20 8 3 5 7 17 14 62 100 92 63 27 4 7 10 8 12 4 5 4 3 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 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; 1HNMR: 65 64 dt 1H J 9 84 | 62 61 dt 1H J 42 83 | 41 41 m 2H | 27 26 dd 2H J 9 40 | 24 23 m 2H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1cccc(N2CCC(N=Cc3ccccc3)=N2)c1 | ir: 1 1 1 0 0 1 3 1 1 1 3 3 2 3 11 6 7 4 6 14 7 3 7 4 2 2 3 2 5 19 15 22 16 12 5 5 5 3 4 8 24 47 11 14 3 4 19 80 15 3 4 3 1 4 19 1 2 1 1 0 4 2 2 4 3 3 4 17 22 11 5 2 8 3 3 1 2 8 2 7 3 5 2 1 2 6 1 2 2 4 2 1 2 2 1 2 6 2 1 1 1 3 31 7 4 2 2 4 4 6 2 2 3 8 22 9 7 3 0 3 8 9 14 6 8 4 8 6 9 13 5 4 8 4 20 39 4 4 3 7 3 30 41 11 16 39 18 2 3 7 34 4 2 3 9 4 3 29 7 6 3 2 5 2 8 4 3 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 2 1 3 1 4 2 1 1 3 4 12 10 47 14 80 85 100 27 12 10 2 4 1 1 2 4 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 86 86 s 1H | 79 78 m 2H | 75 74 m 3H | 74 73 m 2H | 72 72 ddd 1H J 11 20 77 | 71 70 ddd 1H J 12 22 64 | 40 40 m 2H | 25 24 m 2H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1ccccc1)c1c[nH]c2ccc(CCN3CCN(Cc4ccccc4)CC3)cc12 | ir: 4 4 4 2 3 5 14 5 4 7 6 4 8 10 5 4 8 3 3 5 5 11 3 6 11 1 2 3 5 12 10 19 7 4 2 6 4 5 23 21 10 9 3 6 7 2 4 8 4 2 3 3 8 1 6 12 3 2 4 2 5 4 9 3 4 2 2 8 14 5 8 26 6 2 2 4 12 11 7 4 6 10 10 7 10 23 11 4 1 13 1 2 3 1 1 2 3 9 15 17 28 9 9 4 5 4 23 5 2 1 1 1 1 1 1 1 2 2 2 3 5 3 4 3 2 3 3 1 1 2 27 4 2 4 13 14 6 1 1 1 7 8 5 17 13 5 3 2 1 1 1 2 4 4 44 2 2 2 1 0 0 1 1 1 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 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 2 1 2 2 1 1 1 2 3 9 7 17 29 30 15 11 6 3 0 1 2 1 2 1 1 0 0 1 1 0 0 1 1 0 0 1 1 5 100 8 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 83 83 d 1H J 81 | 80 79 dq 2H J 17 85 | 79 78 m 1H | 78 78 dd 1H J 11 25 | 77 77 m 2H | 74 73 d 1H J 71 | 73 72 m 5H | 70 70 ddd 1H J 11 23 72 | 37 36 s 2H | 29 28 m 2H | 27 27 m 6H | 26 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1cn(Cc2cccc3ccccc23)/c(=N/C(=O)C(F)(F)F)s1 | ir: 1 6 14 7 1 8 10 8 3 7 12 8 10 27 10 14 5 12 16 11 5 6 9 2 1 8 8 8 11 13 8 2 3 7 6 1 6 9 5 4 6 12 12 11 13 42 64 7 6 12 10 2 5 7 4 0 4 7 3 0 4 8 4 2 13 18 6 6 5 6 2 1 5 6 4 4 12 28 15 33 17 14 4 1 5 5 2 2 6 6 2 3 10 17 7 6 8 12 86 12 13 7 6 28 24 11 4 9 14 6 3 10 22 14 1 9 14 15 2 13 15 6 5 6 7 4 2 6 6 9 4 15 9 5 6 10 6 7 8 19 16 24 20 20 21 8 100 80 18 7 9 20 15 3 3 6 5 4 6 8 4 1 2 6 4 0 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 0 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 4 5 2 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 3 5 3 1 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 1 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 5 4 2 2 5 4 1 2 5 5 2 3 5 4 2 4 6 5 3 4 6 7 4 9 4 23 37 46 15 23 9 8 9 3 1 4 6 2 1 3 5 2 1 4 5 2 2 4 5 2 2 4 5 2 2 4 4 1 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 82 81 m 1H | 79 79 ddd 1H J 15 32 60 | 78 78 dt 1H J 16 77 | 76 75 m 2H | 74 74 m 1H | 74 73 t 1H J 79 | 72 71 q 1H J 9 | 55 54 d 2H J 9 | 27 26 heptd 1H J 11 67 | 11 11 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(OC2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)cc1 | ir: 19 14 29 10 27 21 22 21 5 6 4 4 1 4 5 4 2 2 2 1 1 1 2 1 2 1 1 2 1 1 2 2 4 13 46 13 7 6 4 2 4 3 2 1 3 1 6 46 5 3 2 3 6 10 72 33 26 6 5 2 3 2 3 1 1 3 1 1 3 8 2 1 3 6 3 2 2 5 11 5 8 4 5 2 4 1 2 3 18 3 24 4 3 1 0 1 1 3 0 1 2 2 0 1 6 6 75 7 3 5 12 13 8 18 9 8 7 2 1 1 2 3 1 4 2 1 2 5 6 4 0 2 1 1 0 3 7 5 18 10 6 3 2 1 1 2 7 9 14 6 1 4 13 4 14 95 22 38 5 1 1 1 1 8 1 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 3 3 2 2 2 2 1 3 1 4 5 8 14 14 100 19 6 3 6 2 0 1 1 0 1 1 1 1 1 0 1 4 36 27 16 1 1 1 1 1 1 2 14 14 97 21 11 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 0 0 0 1 1 0 0 1 1 1 1; 1HNMR: 75 75 m 1H | 75 74 m 2H | 68 67 m 2H | 66 65 m 2H | 45 44 p 1H J 46 | 39 38 ddd 2H J 58 85 123 | 37 37 s 2H | 35 34 ddd 2H J 59 86 123 | 23 22 dddd 2H J 45 59 86 130 | 21 20 dddd 2H J 46 59 86 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(OCCCCCCBr)cc1 | ir: 1 0 0 1 1 2 2 2 3 3 3 2 2 2 1 1 1 2 1 0 1 0 1 0 0 0 1 1 1 1 0 1 2 3 1 1 2 2 2 3 1 2 2 3 4 0 1 1 1 1 5 9 12 100 55 24 6 10 3 6 6 1 2 3 2 4 11 6 14 6 3 2 2 1 0 0 1 1 0 0 0 1 0 0 3 3 5 7 3 2 1 0 1 0 1 1 1 2 1 1 3 3 1 3 3 6 9 3 3 6 4 6 3 7 3 5 6 5 6 6 3 2 3 2 2 4 2 2 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 1 4 7 38 4 2 5 16 12 3 2 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 6 7 7 5 3 2 3 2 3 3 9 26 12 10 22 22 12 4 5 3 3 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 69 m 2H | 69 68 m 2H | 40 40 m 2H | 34 34 t 2H J 47 | 19 17 m 4H | 16 14 m 3H | 15 15 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nc(-c2ccc(Cl)c(C(C)F)c2F)c(F)c(N)c1OC | ir: 5 5 13 27 14 52 57 19 23 4 8 4 4 3 12 5 2 3 2 2 3 2 2 3 3 2 2 3 2 2 7 4 4 2 2 3 3 3 4 3 4 5 5 4 11 14 6 4 3 3 4 3 31 16 8 9 2 2 3 3 3 1 2 3 3 4 2 2 5 8 3 3 7 4 3 4 2 2 3 5 3 2 2 2 5 2 2 4 7 11 2 2 2 6 2 2 4 2 3 2 18 5 28 4 7 3 2 2 1 2 2 2 1 2 3 2 1 2 4 3 5 3 5 4 15 4 23 5 4 4 2 5 1 2 2 2 1 2 2 2 7 6 6 2 2 3 5 3 3 4 18 2 4 4 3 2 0 100 8 7 9 0 2 3 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 2 2 2 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 2 2 2 2 1 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 5 6 5 5 5 7 10 4 2 2 2 1 2 1 2 1 1 2 2 1 1 2 5 31 5 2 1 2 2 1 1 2 2 2 5 18 4 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1; 1HNMR: 77 77 ddd 1H J 19 52 90 | 74 74 d 1H J 90 | 59 58 qd 1H J 48 61 | 58 57 qd 1H J 48 62 | 49 48 d 2H J 46 | 39 39 d 6H J 93 | 18 17 dd 3H J 62 222 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO[C@@H]1CN(c2ccc(I)c(Cc3ccccc3)n2)C[C@@H]1Cl | ir: 1 1 2 1 0 2 6 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 1 2 4 12 8 6 3 3 8 7 7 15 3 3 16 2 1 1 2 7 6 1 1 1 3 7 59 2 0 1 2 2 1 1 3 3 2 1 2 4 4 4 5 1 1 1 1 1 1 2 2 2 1 5 2 1 1 1 3 4 4 2 7 1 2 2 2 1 2 4 3 13 2 8 4 1 1 1 1 0 1 1 1 0 1 2 1 0 2 3 4 1 2 3 2 2 4 2 2 1 1 2 1 1 3 1 1 5 7 4 5 21 22 4 1 4 12 12 9 3 2 2 3 14 6 3 1 1 2 3 14 22 10 4 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 2 2 1 1 2 2 2 2 16 8 22 100 18 6 2 1 2 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 d 1H J 84 | 72 71 m 5H | 65 65 d 1H J 82 | 46 45 m 1H | 42 41 m 1H | 42 41 s 2H | 41 40 m 2H | 40 39 ddd 1H J 19 27 123 | 38 38 dd 1H J 31 140 | 34 34 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cc(F)c(C#N)c(F)c2)cc1 | ir: 0 3 5 3 1 3 5 2 1 4 6 2 1 3 5 5 1 4 13 2 3 4 5 2 2 4 9 1 2 4 4 1 1 5 4 1 12 4 3 1 2 5 7 4 2 4 3 0 2 6 3 0 3 8 8 100 27 12 4 3 12 7 5 5 5 8 5 10 22 28 3 2 11 6 4 2 4 11 2 1 4 4 2 1 4 4 2 2 8 4 2 2 4 4 4 2 4 3 1 2 4 3 1 2 5 4 2 2 6 3 1 2 4 3 1 3 6 6 1 4 5 3 1 3 5 2 1 3 5 4 1 3 5 5 1 3 4 2 1 4 4 2 2 4 4 1 6 50 10 6 4 4 28 7 7 12 4 1 5 5 3 0 2 5 23 3 2 4 3 1 3 4 2 1 3 4 3 1 3 4 2 1 27 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 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 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 4 4 3 31 18 90 25 5 9 7 3 5 3 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 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 4 3 1 2 4 3 1 2 4 3 1 2 4; 1HNMR: 76 75 m 2H | 72 71 m 2H | 70 69 m 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCc1c[nH]c2sccc12 | ir: 3 2 7 6 4 3 2 1 2 2 1 2 1 2 2 2 2 1 1 1 1 2 3 3 1 2 2 2 6 3 1 1 1 2 2 3 6 16 19 21 18 11 26 26 33 16 5 2 2 2 1 3 2 2 3 1 1 1 1 1 1 2 2 3 4 1 4 4 1 2 3 3 1 1 1 1 2 5 2 1 2 11 3 3 2 5 6 9 6 3 7 4 6 5 3 6 3 4 7 4 4 5 25 8 4 4 2 12 17 7 2 1 0 1 1 1 1 1 1 1 2 1 2 1 2 1 3 5 10 14 9 5 12 5 2 2 2 2 1 1 0 1 2 11 2 16 28 4 2 0 0 1 1 5 11 2 3 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 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 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 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 1 0 0 1 1 0 1 2 1 1 1 1 1 1 1 4 2 2 2 3 3 13 16 18 9 5 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 8 56 100 2 3 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 85 85 d 1H J 60 | 75 74 d 1H J 55 | 74 74 d 1H J 53 | 72 71 dt 1H J 8 59 | 30 29 m 4H | 24 24 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCC[C@H](NC(=O)c1ccc(COCc2cccs2)cc1-c1ccccc1C)C(=O)O | ir: 0 1 2 0 1 2 1 2 1 2 2 2 3 2 3 2 3 4 6 4 8 19 18 5 2 6 3 1 1 0 2 1 1 9 12 8 1 7 7 9 9 3 11 7 5 3 1 1 1 0 1 1 1 0 1 2 3 2 1 0 0 0 1 1 1 2 3 4 3 3 2 1 4 2 3 3 3 7 21 13 5 8 4 4 2 2 1 3 3 2 2 1 1 1 2 2 2 1 0 0 1 1 1 1 3 5 4 2 1 1 1 1 1 2 4 2 3 2 1 2 2 4 2 2 3 4 2 1 1 1 2 5 2 1 3 2 2 4 1 2 2 9 14 6 5 10 10 9 3 3 2 2 15 3 1 1 0 0 3 0 0 0 1 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 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 1 0 0 1 1 1 0 1 1 2 3 2 6 6 3 5 8 9 5 9 6 3 1 2 5 48 100 37 9 2 1 1 1 1 1 1 1 1 1 2 8 4 12 6 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 86 | 79 78 d 1H J 82 | 78 78 dd 1H J 12 78 | 76 75 dt 1H J 9 23 | 74 73 m 3H | 73 72 m 2H | 71 70 ddt 1H J 9 18 62 | 70 69 dd 1H J 52 61 | 47 46 d 2H J 7 | 46 46 t 2H J 9 | 45 45 dt 1H J 53 84 | 27 26 dt 1H J 60 143 | 26 25 dt 1H J 60 143 | 25 24 d 3H J 7 | 23 22 m 1H | 21 20 s 2H | 20 19 dq 1H J 59 131 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CC(CC(C)C)=NNc1cc(O)ncn1 | ir: 13 11 23 49 42 21 20 11 10 7 9 12 9 8 12 24 11 10 16 12 9 7 8 8 8 7 7 12 10 11 9 7 9 9 11 18 40 51 26 13 8 10 11 10 8 7 8 10 8 7 7 8 8 7 7 9 8 8 8 10 9 9 10 13 29 66 23 19 20 17 17 30 26 10 9 10 8 7 7 7 8 8 8 8 9 10 8 8 7 9 9 8 7 7 7 7 7 9 9 9 8 7 7 8 9 9 10 10 9 17 11 9 8 7 7 7 8 19 11 8 8 9 9 7 6 7 7 7 8 9 8 7 6 7 7 8 9 32 41 9 14 9 11 47 31 8 8 7 6 7 7 6 6 8 8 8 32 22 9 0 37 4 6 10 7 5 6 8 7 6 6 7 7 6 7 7 6 6 7 7 6 6 7 7 6 6 7 7 6 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 6 6 7 7 7 7 7 7 6 7 7 7 7 7 7 7 8 7 7 7 7 7 7 7 7 6 7 7 6 7 6 6 7 7 6 7 7 7 7 7 8 7 8 8 7 7 7 8 7 8 11 16 10 7 23 36 11 7 7 8 10 7 5 9 100 70 10 7 8 8 8 7 7 7 7 7 8 13 13 23 40 14 7 7 8 11 7 7 7 7 7 6 6 6 6 6 6 7 6 6 6 6 6 6 6 7 6 6 6 7 7 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 93 93 s 1H | 82 82 d 1H J 16 | 55 55 d 1H J 16 | 22 21 m 7H | 10 9 d 12H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CNCCC1(O)Cc1ccc(Cl)cc1 | ir: 1 8 10 2 1 3 1 1 0 9 5 1 9 7 1 1 12 2 2 2 1 1 1 1 3 4 1 2 2 1 0 2 5 2 1 7 4 1 1 2 2 1 2 4 4 7 48 7 3 6 2 5 7 8 63 62 28 12 4 3 3 3 2 10 35 17 7 2 10 16 4 3 19 8 26 2 4 5 8 17 4 8 2 2 4 6 12 13 10 23 10 2 8 32 16 17 20 13 1 4 3 2 1 2 3 1 5 6 6 18 34 75 7 29 11 14 14 14 12 9 4 6 9 10 0 5 10 3 10 20 4 4 2 3 4 2 10 1 1 1 1 0 2 1 1 6 39 15 10 1 2 3 15 2 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 1 1 1 1 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 2 2 1 1 1 2 2 3 2 2 2 6 4 3 2 2 2 4 2 4 19 24 25 8 28 11 8 3 5 6 17 100 46 12 4 1 2 3 1 1 2 3 7 26 22 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 72 71 dt 2H J 9 77 | 32 31 m 2H | 31 29 m 2H | 29 27 m 4H | 19 18 ddd 1H J 24 50 143 | 16 16 ddd 1H J 24 49 143 | 11 10 s 2H | 10 10 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(CO)Nc1c(N)cnc2ccccc12 | ir: 6 6 9 5 4 9 5 17 25 19 29 14 6 6 6 5 16 12 8 7 16 7 15 10 7 5 7 6 6 3 3 2 6 4 4 2 3 4 7 3 5 4 4 22 15 3 5 6 6 11 6 4 2 4 4 3 5 2 2 2 2 4 3 4 3 3 2 1 2 2 3 5 4 2 2 5 5 3 7 12 4 4 8 15 5 3 3 3 31 38 1 48 5 5 10 6 5 5 14 11 2 3 2 2 0 1 2 4 5 2 2 2 1 2 4 2 0 2 5 3 7 4 3 4 2 10 11 4 2 7 5 2 1 3 4 23 24 4 3 3 19 11 7 9 9 6 7 6 8 43 19 1 4 13 33 98 19 20 4 1 15 3 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 4 2 2 2 3 2 3 3 3 4 2 2 9 9 3 9 27 21 11 5 10 5 3 4 19 5 1 3 4 2 1 3 5 4 1 49 16 11 23 9 10 27 100 10 5 9 7 82 30 6 4 0 2 3 3 0 1 2 1 1 1 2 2 1 1 2 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 s 1H | 81 81 dd 1H J 15 86 | 79 79 dd 1H J 14 82 | 77 77 ddd 1H J 13 69 81 | 74 74 ddd 1H J 14 69 85 | 72 72 s 1H | 45 44 s 2H | 40 40 t 1H J 61 | 36 35 d 2H J 61 | 15 14 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)c(Cc1ccccc1C(=O)O)c(C)n2Cc1ccc(Br)cc1 | ir: 1 2 4 2 4 9 8 8 33 6 3 3 11 8 5 6 9 6 6 3 6 6 4 9 36 6 4 1 2 3 3 1 1 2 3 2 2 5 3 1 2 4 26 13 4 4 3 2 3 1 3 7 38 47 54 8 7 7 3 1 2 3 3 1 7 6 9 5 6 6 6 12 3 6 6 15 4 4 13 69 15 4 3 3 3 2 3 1 2 2 9 4 40 4 1 1 2 2 1 4 5 2 1 1 2 2 1 3 3 1 0 3 3 10 12 2 6 3 4 3 5 10 12 7 4 2 1 3 1 2 3 1 2 1 1 3 25 2 2 1 1 3 10 9 23 61 18 19 9 1 1 16 24 3 7 2 2 1 1 1 1 4 2 3 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 2 4 3 3 4 7 10 3 29 73 54 20 8 6 4 3 7 12 63 100 4 1 3 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 dd 1H J 15 81 | 75 73 m 4H | 73 72 m 3H | 71 71 d 1H J 81 | 70 70 d 1H J 27 | 68 68 dd 1H J 27 82 | 54 54 t 2H J 9 | 41 40 d 2H J 8 | 39 38 s 2H | 22 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCCCCCc1ncsc1C(=O)O | ir: 2 1 1 2 1 3 3 2 3 2 3 3 5 6 6 5 2 3 7 13 15 41 11 9 4 4 3 2 2 2 2 2 2 2 2 2 1 2 1 2 3 1 2 1 2 2 2 2 2 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 3 2 2 3 6 3 4 4 22 13 19 5 2 2 3 2 2 2 2 2 1 3 2 2 2 2 2 2 2 2 2 1 1 2 2 2 3 3 3 2 2 2 3 2 5 3 3 3 2 2 3 5 5 6 2 3 3 2 1 2 1 1 1 2 2 2 1 2 2 2 4 3 3 8 28 9 7 6 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 2 1 2 1 1 2 4 5 1 2 2 1 1 1 3 1 0 6 13 100 48 11 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 100 99 s 1H | 85 85 s 1H | 28 28 t 2H J 77 | 23 23 t 2H J 89 | 18 17 p 2H J 80 | 16 15 m 2H | 15 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)OC[C@@H]2CCCC[C@H]2CO1 | ir: 1 9 6 8 27 5 0 1 3 1 1 1 1 1 4 1 1 1 1 1 5 2 1 1 1 3 1 1 1 1 1 1 1 1 2 3 1 1 1 1 3 2 1 1 22 9 1 4 1 1 2 2 1 0 1 3 2 1 2 7 3 2 1 2 1 1 1 3 6 1 3 8 3 4 6 7 100 6 0 0 2 2 1 1 1 1 2 37 25 2 1 1 1 2 3 1 1 2 2 1 1 1 2 4 1 1 1 3 2 3 2 2 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 4 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; 1HNMR: 43 42 m 2H | 41 40 m 2H | 17 16 m 2H | 16 15 m 2H | 15 13 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)N1CCNCC1 | ir: 4 3 2 4 5 3 3 2 2 2 2 2 3 3 3 4 4 30 20 7 6 3 2 3 3 2 3 5 4 5 6 8 7 3 2 3 3 2 3 5 4 3 3 4 12 17 22 21 8 22 30 24 8 11 7 0 13 13 11 6 6 9 6 3 3 4 3 2 12 8 13 11 13 20 4 4 2 3 3 3 2 2 3 3 3 2 5 6 6 9 13 7 4 4 8 6 3 3 3 3 3 4 3 4 4 5 7 5 4 3 5 8 13 16 100 74 60 27 12 9 6 5 4 3 4 4 8 36 38 7 8 8 5 4 4 4 4 5 4 4 4 7 13 22 10 10 7 12 36 30 11 3 3 3 3 2 2 4 4 5 4 4 3 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 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 3 3 3 4 4 3 3 17 5 3 5 11 10 18 9 7 6 4 6 3 5 5 6 4 3 5 5 3 3 5 4 6 8 12 66 50 22 6 4 2 2 3 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 64 63 m 1H | 59 58 dd 1H J 24 170 | 58 57 dd 1H J 24 115 | 36 36 m 4H | 29 29 m 4H | 22 21 p 1H J 34 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCl)NC12CC3CC(C1)CC(NC(=O)c1ccccn1)(C3)C2 | ir: 1 1 1 1 2 2 2 3 1 3 1 0 0 1 5 1 0 1 1 0 0 3 1 0 1 1 1 4 3 8 4 10 3 4 19 5 7 28 20 6 6 2 1 3 5 5 7 3 1 1 2 1 5 1 2 9 2 3 1 0 0 1 1 0 1 1 1 0 1 10 0 0 0 0 1 2 1 1 1 5 1 1 1 2 1 4 1 1 1 1 1 0 1 6 1 1 2 2 3 1 1 1 1 0 1 1 0 1 3 2 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 3 7 3 3 3 15 11 3 1 2 3 7 2 1 1 1 1 1 3 43 100 35 7 2 1 1 2 7 1 6 1 1 1 8 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 2 0 3 2 2 1 2 2 2 4 3 6 4 19 8 1 1 1 0 0 0 0 1 0 0 0 0 0 0 1 1 3 1 1 1 1 6 33 7 3 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 17 42 | 81 80 dd 1H J 13 77 | 79 78 td 1H J 17 76 | 74 74 ddd 1H J 13 42 73 | 72 71 s 1H | 71 71 s 1H | 41 40 s 2H | 22 21 hept 2H J 50 | 21 21 s 2H | 20 19 ddd 4H J 49 135 214 | 18 16 m 5H | 15 15 dt 1H J 52 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2ncccc2-c2ccc(CN)nc2)ccc1F | ir: 4 4 4 7 8 9 6 5 5 4 4 4 5 5 5 6 5 5 5 4 4 5 5 7 5 6 7 9 4 23 6 5 5 6 23 21 15 17 6 8 50 7 6 5 8 12 9 7 66 11 8 9 7 15 14 42 11 5 68 8 7 12 31 7 11 9 7 6 7 20 10 12 48 58 15 7 10 10 5 11 59 10 6 7 8 5 6 8 5 40 14 4 6 5 7 5 5 7 6 5 4 4 4 5 4 10 7 4 5 4 4 5 5 5 7 5 5 6 9 25 6 5 17 8 16 8 8 8 18 17 33 34 56 26 9 11 11 14 19 0 100 8 19 7 6 5 5 6 25 13 7 6 7 10 17 14 7 4 5 5 5 9 5 5 5 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 5 5 5 5 6 5 7 6 11 8 7 33 97 65 59 6 4 6 6 4 4 5 6 7 8 9 17 65 10 9 10 11 8 11 50 61 3 7 9 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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: 88 88 d 1H J 19 | 87 87 dd 1H J 22 40 | 81 81 dd 1H J 19 78 | 80 79 dd 1H J 21 76 | 77 76 ddd 1H J 22 39 86 | 76 76 m 1H | 74 74 dt 1H J 10 78 | 73 73 dd 1H J 41 76 | 71 70 dd 1H J 87 102 | 39 39 td 2H J 9 62 | 23 23 d 3H J 36 | 18 17 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nc2ccccn2c(=O)c1-c1cccc(Cl)c1 | ir: 2 2 3 4 4 4 2 2 2 2 2 3 3 4 3 3 3 3 2 3 4 3 2 2 2 3 4 2 3 5 3 3 3 3 12 8 3 3 3 3 4 13 7 5 85 35 31 42 12 17 3 4 3 2 2 4 3 5 4 4 3 12 8 5 3 3 4 5 6 9 11 2 3 7 4 3 4 3 6 9 3 4 3 2 12 3 2 2 2 9 6 3 2 2 3 3 2 3 3 3 2 3 3 3 2 2 6 4 4 14 8 4 4 3 3 3 8 6 6 5 5 4 4 5 5 3 3 3 3 3 4 3 3 4 6 5 3 4 20 9 6 5 19 19 7 6 21 53 5 2 4 7 3 9 10 19 3 0 100 38 4 4 9 7 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 4 4 3 3 4 3 1 3 8 4 9 8 11 6 35 40 67 65 8 6 2 3 4 3 2 2 3 2 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 89 88 dd 1H J 14 72 | 78 77 m 2H | 77 76 t 1H J 22 | 76 76 dd 1H J 7 71 | 75 74 t 1H J 82 | 73 73 ddd 1H J 12 21 81 | 71 70 td 1H J 8 71 | 29 29 t 2H J 83 | 17 16 tt 2H J 65 83 | 15 14 dtd 2H J 64 74 139 | 9 9 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1 | ir: 2 3 0 5 3 3 0 2 4 4 11 16 7 2 4 2 2 3 5 11 9 34 28 10 11 5 2 2 4 2 2 3 8 3 8 2 2 8 2 2 19 8 3 2 7 2 3 3 2 1 1 3 1 3 9 49 22 14 1 8 1 0 1 2 3 1 2 14 3 6 3 4 1 0 2 1 2 10 81 20 14 15 9 13 17 4 4 2 2 1 2 7 13 13 11 4 11 8 8 15 3 11 1 2 2 1 0 0 4 1 4 1 0 0 1 1 1 2 2 6 8 7 4 3 6 4 6 26 11 2 2 3 5 7 2 1 0 1 1 1 5 9 22 32 6 6 2 14 12 15 13 13 24 12 5 33 1 1 1 0 0 1 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 3 2 0 0 1 0 1 1 2 3 2 3 3 4 2 18 100 28 6 8 4 2 3 7 49 8 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 s 1H | 79 79 m 2H | 73 72 m 3H | 72 72 d 1H J 85 | 69 68 dd 1H J 22 86 | 38 37 s 2H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Oc1cc(-c2ccc(C(=O)NCCN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl | ir: 2 4 3 4 3 3 2 3 4 6 5 6 6 2 4 7 3 5 4 3 5 4 3 2 4 3 3 2 2 4 6 16 2 3 2 2 5 10 21 6 33 8 15 4 1 9 12 9 2 3 2 2 1 1 2 4 3 7 4 1 1 1 0 1 2 1 2 4 2 4 3 2 4 3 3 3 2 2 5 3 3 2 1 1 1 1 1 4 3 1 3 1 3 5 4 3 8 5 6 1 2 1 1 1 1 3 4 2 2 1 2 1 3 6 2 3 2 2 1 1 2 2 1 2 3 2 3 3 6 4 1 3 14 28 7 2 7 2 2 2 7 2 15 38 7 21 11 100 1 7 10 24 62 21 15 22 8 3 4 2 2 1 1 1 3 5 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 1 2 1 1 1 1 1 3 2 3 2 3 6 3 6 31 7 4 2 1 1 1 1 1 0 1 1 1 1 1 0 0 4 10 40 4 3 4 12 15 22 9 2 1 2 4 36 22 4 1 1 0 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 18 | 79 79 m 2H | 76 75 m 2H | 75 75 t 1H J 47 | 74 73 d 1H J 16 | 73 73 d 2H J 83 | 72 71 dd 1H J 79 90 | 61 60 q 1H J 62 | 60 59 s 2H | 35 35 td 2H J 46 53 | 28 27 m 6H | 19 18 p 4H J 20 | 18 17 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)O)CCCC2 | ir: 4 3 3 11 6 3 3 2 2 2 6 7 4 26 1 5 4 3 5 12 7 28 100 73 12 4 3 6 15 7 5 14 10 7 6 11 15 35 12 16 7 4 4 9 3 3 4 3 18 10 6 5 2 1 2 3 4 1 2 2 3 1 3 6 6 0 2 10 7 7 5 3 2 1 3 5 7 51 11 2 5 4 2 3 5 9 21 10 3 2 2 2 3 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 7 3 2 3 4 4 2 6 17 6 7 25 4 5 4 11 10 6 3 8 2 7 5 5 5 27 1 4 4 4 2 8 6 2 1 5 12 80 23 7 4 3 3 9 33 85 12 4 2 3 2 1 2 2 2 1 1 3 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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 2 2 2 2 2 6 4 4 3 3 4 2 2 3 18 9 5 7 49 21 2 3 3 3 2 2 3 9 12 3 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 78 78 t 1H J 22 | 77 76 dddd 2H J 12 21 80 211 | 75 75 t 1H J 82 | 42 41 dd 2H J 51 57 | 35 35 s 2H | 26 25 dd 2H J 46 56 | 20 18 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc2nc(CC3CCCCC3)sc2c1 | ir: 2 2 0 9 3 3 9 4 0 2 3 1 2 2 2 1 1 1 2 2 2 1 2 1 2 2 6 1 2 1 2 1 3 5 3 2 1 5 3 1 2 7 2 2 3 10 3 4 4 2 5 2 3 19 26 7 8 12 5 3 70 8 3 3 2 3 27 28 12 27 33 18 3 3 2 5 2 3 3 8 25 9 2 1 2 3 3 2 2 5 1 4 6 2 3 4 2 5 2 2 2 2 2 2 2 4 3 5 2 3 3 5 4 4 7 6 5 5 6 8 17 18 55 11 11 16 8 8 6 3 11 7 35 24 28 7 10 6 7 3 3 1 2 3 4 1 1 2 2 2 5 0 3 1 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 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 2 4 6 3 2 4 2 3 2 4 5 11 2 8 100 9 8 3 2 3 3 2 2 3 8 4 8 11 8 16 33 26 11 3 6 8 22 31 9 5 1 4 4 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; 1HNMR: 77 76 m 2H | 73 73 ddt 1H J 9 21 73 | 40 40 tt 2H J 9 63 | 29 28 d 2H J 58 | 20 19 hept 1H J 59 | 16 13 m 13H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)cc(C(=O)Cl)c1 | ir: 5 4 8 22 10 8 1 5 5 4 4 5 5 4 3 5 5 4 4 5 5 4 4 5 8 4 4 5 5 4 9 17 29 17 24 7 5 4 4 5 5 4 5 4 6 5 4 6 5 3 4 5 5 3 4 5 4 3 4 6 4 4 7 7 7 13 11 13 11 3 6 9 17 4 13 6 5 3 5 5 4 4 5 5 4 4 5 5 4 4 5 8 8 8 7 6 5 6 6 13 3 4 6 5 3 4 6 6 6 7 12 10 2 5 7 5 3 5 7 5 3 5 8 12 4 5 10 6 5 7 8 4 2 6 8 2 0 15 19 3 100 8 2 6 5 4 4 5 5 4 4 5 5 4 4 4 4 4 5 4 6 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 5 5 5 5 4 4 5 5 4 4 5 5 4 6 7 6 16 24 15 25 14 8 5 5 4 5 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4; 1HNMR: 79 79 t 1H J 22 | 78 78 t 1H J 22 | 72 72 t 1H J 23 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1C2CC2CC[C@H]1C(=O)O | ir: 2 2 1 2 5 1 1 1 1 4 2 4 7 4 8 3 3 3 9 12 11 9 11 3 1 2 2 1 1 1 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 1 1 1 2 2 7 9 5 5 3 3 2 2 2 4 1 2 1 1 1 0 1 2 1 1 0 1 1 2 2 2 0 0 0 0 0 1 1 3 5 3 1 1 1 1 2 3 3 3 2 1 1 1 1 1 2 1 2 2 3 4 1 1 0 1 1 1 1 1 2 5 9 4 1 3 2 1 1 3 4 5 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 1 1 1 2 5 6 1 1 1 1 3 1 0 1 2 1 0 34 100 30 9 1 1 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 51 79 | 38 37 q 1H J 60 | 21 20 ddt 1H J 52 81 133 | 19 18 m 2H | 18 16 m 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(N(C)C)ccc(-n3c(C)nnc3SCC(=O)Nc3cccnc3Cl)c2n1 | ir: 1 3 4 2 2 10 5 3 1 4 3 3 3 4 6 7 1 4 3 3 4 4 4 4 1 2 4 4 7 9 9 4 5 3 3 34 16 15 15 0 28 3 6 17 9 30 12 3 16 12 78 16 22 27 21 3 4 3 1 1 3 2 5 26 6 10 4 9 5 9 4 2 7 5 2 1 3 7 3 0 2 4 8 4 4 3 3 1 3 4 5 32 8 11 6 3 5 2 6 1 1 2 0 1 2 2 3 17 2 3 6 12 8 5 2 2 4 2 1 3 6 7 5 5 10 7 10 6 11 4 6 6 5 2 5 7 17 32 15 6 35 40 3 9 7 11 100 23 3 9 10 5 22 18 34 3 4 1 8 4 1 1 7 2 3 2 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 2 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 2 2 1 1 1 1 3 4 4 6 2 4 5 3 3 18 9 13 22 73 9 8 1 3 3 1 1 1 2 1 0 2 2 1 1 2 2 2 2 10 6 5 30 12 6 2 2 2 4 2 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 97 97 s 1H | 85 85 dd 1H J 22 79 | 82 82 m 2H | 78 77 d 1H J 79 | 73 72 dd 1H J 40 79 | 72 71 d 1H J 80 | 71 71 dq 1H J 8 81 | 40 40 s 2H | 29 29 s 5H | 27 27 d 3H J 7 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)COc1ccncc1C1CCC1 | ir: 3 6 8 7 10 6 4 6 18 16 15 13 22 13 13 13 6 7 6 8 11 16 100 13 4 3 2 1 1 3 2 2 3 5 16 17 22 47 11 7 9 6 9 10 27 31 12 26 26 7 7 5 3 2 2 18 11 7 3 15 6 2 3 7 34 5 22 50 35 10 13 32 61 30 56 11 2 3 5 2 1 0 1 1 1 1 1 2 18 28 13 5 14 9 2 7 6 7 44 42 65 39 80 50 60 34 17 7 8 2 2 2 14 36 27 3 1 4 8 15 14 15 7 4 5 5 30 18 5 4 3 1 8 10 11 6 1 2 1 1 1 1 2 12 11 2 2 9 14 6 5 4 5 22 11 4 1 3 2 19 27 4 0 2 1 0 1 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 13 11 16 20 19 4 3 5 16 22 27 66 27 28 47 12 5 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; 1HNMR: 84 84 m 1H | 84 83 dd 1H J 14 50 | 69 68 d 1H J 50 | 48 47 q 2H J 129 | 32 31 m 1H | 21 19 m 2H | 18 17 dddd 4H J 18 29 55 88 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC1(c2ncnn2C)CCC2(CC1)OCCO2 | ir: 4 3 2 2 4 7 10 3 2 1 1 2 3 4 2 4 3 6 5 6 4 1 1 2 2 2 1 1 1 1 1 2 1 1 2 5 8 6 6 3 3 4 4 8 9 15 13 7 5 9 8 3 3 4 9 7 4 4 5 9 8 5 8 5 5 6 4 6 5 5 4 4 4 4 4 5 2 1 2 2 1 1 1 2 5 7 2 3 4 2 4 2 2 3 2 3 8 5 0 13 24 6 10 2 1 7 7 6 3 8 7 4 4 5 2 5 11 11 63 47 19 34 38 45 15 27 17 17 2 7 4 5 3 4 4 1 0 2 2 1 1 2 2 1 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 3 3 5 3 16 23 21 1 4 7 5 0 13 20 100 29 9 22 14 42 14 6 2 3 1 2 1 1 1 1 2 1 1 1 2 4 6 5 4 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 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 0 1 1 1 0; 1HNMR: 79 78 s 1H | 39 39 d 7H J 103 | 35 34 q 1H J 50 | 26 25 d 3H J 51 | 25 24 ddd 2H J 62 88 151 | 24 23 ddd 2H J 63 90 152 | 21 20 ddd 2H J 63 91 154 | 20 19 ddd 2H J 63 89 153 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1cccc(-c2cc3c(cc2F)C(c2ccc(Cl)c(Cl)c2)CNC3)c1 | ir: 2 4 1 1 4 9 1 2 2 1 10 6 0 1 3 1 8 5 2 0 4 1 1 0 0 1 0 0 1 2 2 7 8 4 3 7 5 2 1 0 21 5 2 0 2 5 1 4 13 2 29 9 9 17 6 2 4 5 3 0 1 2 1 10 7 15 27 8 28 5 7 2 2 2 2 1 1 2 5 1 2 2 4 8 2 1 25 4 5 4 6 6 7 2 1 4 8 4 2 9 2 1 2 2 2 7 5 5 3 2 1 1 3 8 26 11 7 4 5 3 12 8 12 7 10 11 11 4 2 1 1 1 4 1 1 2 1 5 2 7 8 4 1 1 1 1 2 3 14 4 1 3 20 4 2 0 0 1 1 1 1 1 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 5 1 1 1 1 0 1 1 1 1 2 4 6 6 5 9 38 69 13 4 2 1 1 2 1 1 3 1 1 0 1 1 1 1 1 4 13 100 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 q 1H J 21 | 79 78 ddd 1H J 14 21 81 | 76 76 m 2H | 76 75 m 1H | 75 75 m 2H | 73 72 ddd 1H J 7 22 83 | 71 70 dd 1H J 7 122 | 44 43 td 1H J 8 39 | 41 40 qdd 2H J 8 47 148 | 34 33 ddd 1H J 39 50 130 | 32 31 m 4H | 28 28 p 1H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cccc(CCc2nc3c(F)c(F)cc(F)c3s2)c1 | ir: 6 2 3 4 4 5 3 1 3 2 3 5 2 1 1 2 4 1 1 4 4 1 0 3 4 2 1 4 2 2 4 12 6 3 2 2 2 1 1 2 2 0 1 2 2 1 8 7 4 0 1 2 1 0 3 2 3 0 1 2 1 0 2 3 2 1 3 20 6 8 2 2 4 2 5 2 2 6 5 3 2 1 2 2 1 1 2 2 2 2 2 3 1 7 3 2 1 3 2 2 1 1 4 1 1 1 2 1 1 1 2 4 6 14 5 4 10 6 7 4 8 5 9 4 2 14 19 3 4 6 2 1 2 5 2 1 4 4 2 3 6 10 2 2 4 1 100 5 1 3 2 0 0 9 2 1 2 2 14 3 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 3 2 1 2 3 2 1 2 4 11 5 8 81 15 3 3 2 2 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 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0; 1HNMR: 79 79 ddd 1H J 12 22 81 | 77 77 tt 1H J 9 22 | 74 73 t 1H J 79 | 73 72 ddq 1H J 9 20 78 | 71 70 td 1H J 44 121 | 44 43 q 2H J 64 | 31 30 td 2H J 10 64 | 30 29 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. |
OC[C@@H]1COCCN1 | ir: 4 3 0 2 5 5 7 3 5 2 2 3 3 2 0 2 2 1 1 2 2 1 4 8 5 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 5 4 6 2 3 7 5 9 7 26 66 46 38 11 10 8 3 4 2 2 3 5 3 4 3 4 5 6 16 9 20 5 4 4 1 2 6 4 3 2 3 4 3 10 33 43 100 32 24 12 23 10 9 7 1 2 4 4 2 2 4 4 8 11 12 27 17 5 3 3 3 5 7 9 23 9 6 2 2 7 6 6 4 3 3 9 8 2 3 2 5 4 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 4 3 2 2 2 3 4 4 7 4 1 3 3 3 3 6 9 6 3 3 4 4 3 4 3 4 17 32 43 33 8 6 5 3 1 3 3 10 53 25 39 22 4 5 3 2 2 2 3 2 1 2 2 2 2 3 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0; 1HNMR: 37 36 m 4H | 35 35 dd 1H J 48 114 | 35 34 m 2H | 34 33 dt 1H J 35 71 | 31 31 ddq 1H J 25 50 100 | 30 29 dtd 1H J 19 36 139 | 29 28 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)N(Cc1ccccc1)C(=O)CCl | ir: 9 6 4 7 9 5 2 9 9 4 3 9 9 5 3 9 11 7 6 8 17 15 15 17 11 6 10 15 11 9 61 39 15 7 17 21 23 5 14 29 50 36 16 19 18 8 14 13 10 7 6 10 12 8 13 8 4 0 4 9 5 3 14 8 5 1 8 12 19 19 6 8 4 1 6 8 7 8 16 7 3 2 7 7 2 1 8 7 8 23 32 7 3 4 6 7 3 6 15 7 5 11 13 8 8 9 11 13 18 20 11 5 2 6 9 8 5 8 15 10 8 14 17 12 6 10 25 15 20 27 20 21 19 19 43 15 33 10 12 6 8 17 25 39 52 51 27 13 9 7 6 9 13 10 6 2 3 6 4 1 3 6 4 1 3 7 4 0 3 7 4 0 3 7 3 0 4 7 3 0 4 6 3 1 4 6 3 1 4 6 3 1 5 5 2 1 5 5 2 2 5 5 2 2 5 5 2 2 6 5 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 5 3 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 6 5 2 3 6 5 3 6 9 6 5 5 9 6 3 7 7 10 5 8 35 26 34 40 100 81 18 11 8 5 3 5 8 4 1 4 6 3 2 4 5 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 5 4 1 3 5 4 1 3 6 4 1 3 6 4 1 3 6 3 1 3 6 3 1 4 6 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 4 5 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 1 3 5 4 1 3 6 3 1; 1HNMR: 73 72 m 3H | 73 73 s 3H | 46 45 d 0H J 17 | 46 45 s 2H | 41 41 s 2H | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC(CC=C)c1ccc(OC)c(Br)c1 | ir: 0 0 1 1 1 0 0 0 0 0 1 0 1 1 1 1 0 1 1 1 0 1 1 1 1 1 5 0 1 2 4 6 1 1 2 1 2 2 2 0 0 1 1 0 0 0 0 0 1 1 1 1 2 9 15 0 1 1 1 1 1 3 2 15 3 2 3 8 4 12 14 23 12 1 2 2 3 3 2 1 2 5 3 2 1 1 0 1 1 3 2 3 1 1 1 1 1 8 1 3 1 1 1 1 1 2 1 1 1 1 0 1 1 1 1 1 2 1 0 2 5 4 4 2 4 2 2 4 11 5 5 4 1 2 1 2 3 5 5 7 12 4 1 1 0 1 1 1 1 6 7 3 2 3 1 1 1 1 2 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 1 1 1 2 1 1 2 6 5 4 3 6 7 12 100 12 4 7 15 3 3 8 5 2 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 dd 1H J 7 21 | 71 71 m 1H | 69 69 d 1H J 83 | 58 56 m 2H | 52 51 ddt 2H J 13 24 165 | 50 50 m 2H | 39 39 s 2H | 30 29 m 1H | 25 24 dtt 2H J 14 82 146 | 23 22 dtt 2H J 15 81 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncccc1C(=O)Nc1ccc(C(=O)O)cc1O | ir: 3 2 3 2 1 3 6 2 0 3 3 2 4 7 6 8 6 8 15 12 5 68 15 14 8 1 1 4 6 4 2 7 3 5 3 8 5 9 13 12 6 3 7 16 6 2 3 7 3 5 2 4 3 4 3 13 9 2 3 4 3 6 6 2 2 1 2 4 5 5 2 3 2 4 12 9 23 6 8 27 18 4 7 9 38 46 8 8 5 2 4 2 2 2 1 2 2 1 1 1 3 1 1 1 2 5 2 2 1 1 2 2 3 2 0 4 32 5 2 5 4 3 2 6 2 4 2 2 1 2 1 2 3 4 4 7 10 5 4 8 3 3 2 5 7 40 8 2 2 4 16 9 13 8 42 18 12 7 10 4 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 1 1 1 1 2 3 2 1 1 1 1 1 1 1 1 1 2 4 4 4 7 16 11 11 10 2 3 4 9 41 100 100 86 9 3 3 2 2 1 2 2 2 2 3 4 10 19 9 2 2 2 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 95 95 s 1H | 93 92 s 1H | 86 85 dd 1H J 20 44 | 81 80 dd 1H J 22 81 | 77 76 dd 1H J 20 86 | 75 74 d 1H J 20 | 74 74 dd 1H J 44 81 | 73 72 d 1H J 86 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1(c2ccc(Nc3cc(-c4ccccc4)nc(Cl)n3)cc2)CCC1 | ir: 3 9 1 9 21 23 2 8 11 17 5 4 6 10 6 7 6 4 1 2 5 9 8 15 20 3 0 2 1 3 7 2 2 2 18 38 38 4 4 6 3 6 17 1 1 1 2 2 1 2 3 5 11 10 7 6 14 5 3 6 1 3 6 8 27 34 6 4 2 5 2 2 1 4 2 2 2 9 7 5 1 1 1 2 1 0 1 1 0 2 2 1 1 1 2 2 3 4 4 6 22 11 8 4 3 11 4 34 9 6 11 2 2 1 1 2 1 2 3 12 2 3 2 1 1 2 3 4 0 5 5 1 1 3 5 11 4 7 4 3 20 87 4 5 48 100 8 4 3 2 10 21 5 11 4 3 3 32 7 1 1 5 4 0 12 13 4 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 2 4 5 2 1 1 1 4 9 8 35 32 35 23 5 5 4 3 3 2 2 3 1 1 1 1 1 1 1 2 1 4 1 4 3 63 36 12 12 3 4 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 86 86 s 1H | 81 81 m 2H | 75 74 m 2H | 74 74 m 1H | 73 72 m 4H | 71 70 s 1H | 37 37 s 2H | 25 24 dt 2H J 74 129 | 22 22 dt 2H J 74 130 | 18 17 pd 2H J 28 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2ccc(OC(C)(C)C(=O)O)cc21 | ir: 3 5 3 2 2 4 5 3 7 3 0 7 4 6 5 11 11 4 7 3 3 4 5 1 3 1 2 0 13 5 8 6 13 5 17 4 4 1 3 5 5 3 2 0 1 6 2 1 1 1 2 1 3 4 6 56 24 13 4 10 4 2 3 28 10 4 13 7 6 5 17 9 19 3 15 2 6 8 1 2 1 1 3 5 6 84 7 6 2 4 12 7 1 15 5 4 11 3 9 20 13 5 0 1 5 4 1 2 5 14 6 4 34 5 5 2 7 11 12 10 6 7 9 8 5 9 9 68 18 4 4 7 3 1 1 1 2 7 2 1 3 2 2 3 9 2 7 2 1 1 3 21 10 16 4 1 1 2 36 72 3 0 0 1 5 0 5 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 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 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 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 2 3 3 7 2 2 1 2 2 3 2 2 8 8 18 37 75 37 22 100 34 7 11 7 3 1 2 3 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dq 2H J 14 109 | 78 77 m 2H | 77 76 m 1H | 73 72 dq 1H J 7 49 | 72 72 d 1H J 23 | 69 69 dd 1H J 21 70 | 66 66 dd 1H J 11 48 | 55 55 d 2H J 9 | 24 23 s 3H | 15 15 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1 | ir: 1 5 3 4 1 1 2 2 6 2 2 3 2 3 4 2 7 3 5 3 2 3 2 2 2 1 3 2 2 2 1 1 3 3 3 10 2 4 3 2 8 7 8 3 7 32 22 7 8 18 8 5 2 11 13 4 4 5 4 2 2 3 1 1 1 2 2 2 9 4 1 1 1 2 4 5 3 2 2 4 4 6 2 1 2 1 1 1 1 1 2 1 2 2 3 1 4 3 4 16 9 4 4 7 10 6 6 7 2 2 2 3 3 2 2 1 2 3 2 3 5 2 1 1 1 4 2 13 2 3 4 3 4 5 2 4 4 8 9 4 9 4 3 1 3 20 100 29 16 6 6 16 12 2 1 3 2 5 23 5 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 5 4 5 11 9 20 38 35 12 9 3 3 2 2 1 2 2 1 1 2 2 1 1 1 3 3 3 2 5 4 11 45 23 18 9 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 84 84 s 1H | 80 79 ddd 1H J 13 70 81 | 79 79 dd 1H J 15 78 | 77 76 m 2H | 76 75 ddd 1H J 15 68 80 | 74 73 m 3H | 73 73 d 1H J 53 | 66 65 s 1H | 39 38 d 2H J 8 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(O)(c1ccccc1)c1ccc(F)cc1 | ir: 1 7 8 2 1 2 2 2 1 1 1 1 2 4 3 1 3 3 2 1 0 1 21 18 2 1 1 1 1 1 3 5 4 2 3 4 2 1 1 2 6 21 4 18 2 1 1 0 1 2 3 4 2 1 34 10 10 6 2 2 1 2 1 2 2 2 10 11 4 3 1 1 2 4 1 4 8 8 5 8 89 100 6 2 3 2 2 7 7 2 1 1 2 2 2 7 10 1 1 1 2 2 7 8 2 1 0 1 5 3 1 1 1 2 19 4 2 1 0 1 2 1 0 1 2 2 2 3 4 3 2 1 1 1 1 7 4 1 0 1 1 1 1 8 5 3 3 4 10 4 1 2 2 3 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 7 6 5 21 57 21 6 2 0 2 3 1 4 4 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 74 m 2H | 74 73 m 5H | 73 72 m 1H | 71 70 m 2H | 42 42 d 1H J 126 | 40 39 d 1H J 126 | 39 39 s 1H | 34 34 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2ccn(Cc3cccc(CBr)c3)c(=O)c2c1 | ir: 10 8 10 6 11 10 4 4 8 6 8 2 2 7 6 5 12 38 100 57 13 12 5 2 3 6 5 3 2 5 22 8 12 7 10 14 14 9 4 6 10 15 11 7 10 24 84 27 33 7 3 3 6 21 13 12 12 6 4 11 3 5 2 0 3 5 3 5 12 15 18 0 3 4 2 3 6 6 2 2 4 4 2 2 6 15 14 6 45 5 4 2 4 5 3 12 11 8 6 20 52 5 5 6 13 26 13 10 7 7 5 5 7 8 6 27 39 10 6 7 9 6 3 7 43 25 11 19 12 9 5 4 7 5 10 13 6 9 29 52 14 7 9 9 37 6 7 9 4 8 38 72 40 32 10 29 6 7 4 41 4 1 5 5 4 4 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 4 21 6 5 4 3 4 6 9 18 32 6 34 76 66 53 73 11 6 5 4 3 4 5 3 1 5 4 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 86 86 d 1H J 21 | 81 80 dd 1H J 22 88 | 77 77 dd 1H J 7 86 | 75 75 dt 1H J 9 75 | 74 74 dtt 1H J 9 19 76 | 73 72 m 3H | 69 69 m 1H | 52 51 q 2H J 9 | 45 45 t 2H J 8 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cnc(N)cc1NCCOC(F)(F)F | ir: 1 3 1 3 2 2 1 5 1 7 2 3 4 5 5 6 6 3 3 2 2 3 2 3 2 2 2 3 4 3 1 2 1 1 1 2 2 1 3 2 13 6 4 3 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 2 2 3 5 4 4 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 3 6 1 1 1 1 1 1 1 3 1 1 1 29 4 5 5 2 1 1 1 1 0 1 2 2 1 1 2 1 0 1 2 1 2 4 7 4 1 1 2 2 3 4 3 1 1 3 3 2 1 2 2 4 3 2 2 1 2 2 4 5 12 12 12 11 36 6 4 1 1 2 1 1 2 8 10 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 3 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 9 5 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 8 5 4 3 3 4 10 13 8 3 2 4 15 100 5 3 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 84 84 s 1H | 64 63 t 1H J 32 | 61 61 s 1H | 60 60 s 2H | 38 37 tq 2H J 22 31 | 37 37 q 2H J 32 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(O)cc5[nH]4)c3N)ccc2[nH]1 | ir: 13 5 2 6 9 5 9 9 15 4 9 9 13 10 14 11 21 25 9 12 29 52 25 8 12 9 9 9 7 6 6 28 21 6 32 27 9 3 5 7 5 6 6 23 15 5 7 6 4 6 6 8 6 48 6 17 9 4 5 9 4 1 7 9 10 6 47 28 21 4 7 7 4 4 4 8 6 3 36 100 15 4 4 4 3 2 4 6 7 6 4 8 7 9 7 5 19 4 6 5 3 12 19 8 1 9 7 18 5 8 9 4 5 5 12 6 2 4 10 6 5 4 9 9 13 14 9 5 2 3 8 20 2 5 6 5 8 24 26 7 7 18 7 9 5 54 10 14 8 7 6 7 6 19 14 14 6 15 87 29 18 41 20 3 9 7 3 1 3 5 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 1 1 4 4 1 1 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 0 2 5 2 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 5 2 1 3 4 2 1 4 4 1 1 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 4 2 4 5 5 3 5 6 9 5 18 45 33 10 6 8 5 5 7 23 5 3 4 4 3 1 4 5 4 64 10 8 4 3 11 12 39 67 44 40 25 80 76 6 3 3 4 4 1 2 4 3 1 2 4 3 1 3 4 3 1 2 4 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 87 87 s 2H | 80 80 s 1H | 79 78 m 3H | 77 76 dd 1H J 20 93 | 76 75 d 1H J 93 | 74 74 s 1H | 73 73 d 1H J 21 | 71 71 d 1H J 24 | 66 66 dd 1H J 22 86 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C=C/c1ncc(C)s1 | ir: 3 5 10 2 4 2 1 3 6 5 9 6 11 100 18 6 4 4 2 4 6 3 9 19 4 6 3 4 3 2 1 2 2 1 1 2 2 1 1 2 3 2 5 4 3 1 2 3 3 2 8 3 2 1 4 4 2 1 7 9 2 2 2 4 4 15 16 10 29 43 10 4 5 8 4 10 20 16 5 3 2 3 3 2 1 1 3 5 3 2 3 10 2 2 2 2 3 24 20 3 5 12 13 23 21 7 5 3 1 2 3 3 1 10 6 2 0 4 4 4 2 8 10 4 4 6 7 9 8 15 4 2 5 29 17 47 14 3 2 1 1 2 2 1 1 2 2 1 10 53 5 2 1 2 2 1 1 2 2 1 1 2 2 0 1 3 4 49 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 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 2 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 3 4 5 5 3 3 3 6 6 5 3 3 5 7 8 17 30 73 13 12 5 3 4 6 8 0 3 3 1 1 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 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 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 0; 1HNMR: 77 76 d 1H J 157 | 74 73 d 1H J 9 | 64 64 d 1H J 156 | 42 41 q 2H J 62 | 25 24 s 3H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(COCOCc2ccccc2)cc1 | ir: 1 2 3 2 1 1 1 4 5 1 3 1 1 3 4 1 0 1 1 0 1 3 4 1 1 1 1 1 2 23 31 27 6 3 3 0 2 16 35 100 52 1 1 5 4 3 4 7 6 1 1 1 1 3 4 2 1 1 1 1 1 1 1 2 2 3 9 5 40 12 6 6 16 9 5 11 14 4 3 4 0 0 1 1 0 0 1 1 14 7 2 2 1 1 2 1 4 10 3 3 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 2 5 4 3 2 2 3 5 3 2 2 1 1 2 7 25 40 42 7 2 1 1 4 34 15 12 8 4 3 0 1 2 1 5 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 3 2 10 14 13 60 53 35 7 5 2 2 3 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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: 74 73 m 11H | 48 47 s 2H | 46 46 t 4H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1 | ir: 6 8 7 9 20 7 3 5 12 5 2 7 4 4 8 12 4 13 12 4 3 7 5 3 3 3 3 8 9 3 3 3 4 7 6 9 29 18 8 9 27 11 4 9 30 25 5 4 4 5 6 10 34 56 41 18 29 12 8 5 5 3 4 4 7 8 16 49 24 55 11 3 4 4 3 4 15 19 10 5 4 5 4 10 5 3 5 6 11 8 5 6 8 3 4 4 3 9 35 9 7 52 50 7 6 3 3 3 2 3 3 5 6 9 6 4 2 5 26 16 5 5 4 4 15 11 12 3 3 3 3 3 3 3 3 5 32 37 8 3 2 4 6 21 3 4 4 6 79 61 15 23 56 13 6 6 9 21 22 7 11 14 4 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 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 3 3 3 2 2 3 3 2 3 3 3 3 3 3 3 3 3 4 10 4 4 7 12 0 17 100 68 17 15 14 4 3 4 4 3 3 3 4 4 3 3 4 4 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 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 3 2 2 3 3 2 2 3 3 2 2 3 2 2; 1HNMR: 85 85 d 1H J 19 | 77 77 dd 1H J 20 72 | 75 75 m 2H | 70 69 m 2H | 45 45 dt 1H J 26 35 | 43 42 dt 1H J 27 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C)c1nccc(Cl)n1 | ir: 2 1 1 1 2 3 1 1 1 2 3 1 1 1 0 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 3 5 5 3 62 100 7 1 1 1 2 1 2 10 1 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 1 1 1 6 9 9 9 3 2 1 2 1 1 1 1 2 1 1 1 2 3 3 2 2 1 1 2 1 1 6 2 2 2 2 2 1 1 5 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 2 2 1 1 1 1 3 4 6 5 3 5 8 17 12 11 5 2 2 2 6 45 24 20 49 57 14 6 1 1 3 4 60 29 0 2 2 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 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 0 1 1 1 1 1 1 1 1 4 5 3 16 13 7 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 d 1H J 38 | 67 67 d 1H J 38 | 37 36 q 2H J 86 | 33 32 s 2H | 7 6 t 3H J 85 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)NC(=O)c1cccc(C(=O)O)c1O | ir: 2 1 1 1 1 1 1 2 2 1 3 4 6 1 3 2 2 1 1 2 3 3 3 1 2 2 4 4 20 7 4 8 50 21 15 3 2 2 1 1 3 2 2 16 49 3 3 1 1 1 4 1 1 1 1 1 1 1 1 0 1 3 2 1 1 1 1 0 1 1 1 1 1 2 1 1 3 7 25 14 2 2 1 9 2 2 2 1 1 1 1 2 4 16 6 2 1 1 1 1 1 2 3 3 9 8 12 4 1 2 1 1 1 1 1 1 2 1 3 7 7 4 2 1 1 1 1 1 1 1 3 2 1 1 4 1 1 1 6 6 2 6 1 2 2 1 15 11 1 2 21 0 1 9 1 1 1 1 2 2 5 2 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 2 1 1 4 3 4 11 9 10 11 20 100 6 3 2 1 0 9 16 2 0 1 1 0 1 1 1 2 1 1 3 3 20 15 3 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 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; 1HNMR: 79 78 dd 1H J 12 85 | 77 77 dd 1H J 12 85 | 72 72 s 1H | 71 71 t 1H J 85 | 15 15 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1C[C@]2(NC(=O)OC(C)(C)C)CNC[C@H]12 | ir: 6 12 13 6 2 4 7 4 6 9 10 4 3 9 8 3 1 4 5 3 3 5 4 3 2 6 6 6 5 31 79 70 7 8 6 3 12 11 7 2 4 9 6 2 10 11 12 6 6 8 4 0 6 8 6 2 4 8 6 4 17 91 57 54 14 10 7 4 15 15 13 3 8 7 4 1 8 6 4 7 8 5 2 2 6 5 2 2 5 8 2 2 5 6 2 4 7 8 6 4 7 6 5 9 33 22 14 12 10 6 1 20 32 33 6 28 8 5 4 12 13 9 10 7 10 8 13 12 16 20 9 15 7 7 1 5 6 3 2 5 5 2 1 6 21 79 89 9 17 85 59 10 5 1 2 5 5 1 3 6 4 0 2 5 3 0 3 6 3 0 3 6 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 4 5 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 4 1 2 5 4 1 2 5 4 1 2 5 3 1 2 5 3 0 3 5 3 0 3 5 3 0 3 5 2 1 4 6 3 1 3 5 2 1 4 5 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 5 4 2 2 6 6 4 4 5 4 2 4 7 6 2 5 12 10 9 19 14 4 1 3 6 3 1 4 5 3 1 4 6 3 4 6 8 2 2 6 100 94 64 20 12 32 84 100 22 7 4 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 2 4 3 1 3 4 3 1 3 5; 1HNMR: 52 52 s 1H | 30 29 dt 2H J 39 127 | 28 27 m 2H | 26 25 tt 1H J 32 49 | 21 20 m 1H | 20 20 dd 1H J 68 130 | 20 19 hept 1H J 66 | 18 17 ddd 1H J 10 67 130 | 14 14 s 8H | 9 9 d 3H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NC(=O)CC1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O | ir: 5 9 2 4 6 2 2 6 2 1 2 1 1 2 4 6 1 1 1 2 5 2 1 1 1 2 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 2 4 6 27 12 2 2 0 1 1 1 1 1 1 1 1 1 2 4 4 2 1 2 7 1 1 1 1 3 6 34 1 2 11 2 3 3 4 6 3 19 6 9 100 3 8 23 16 3 3 2 1 0 2 2 2 3 2 1 2 1 1 2 2 7 4 1 6 3 1 0 5 2 3 7 16 10 40 3 2 1 1 1 0 0 1 1 0 0 1 7 1 1 1 2 15 2 1 1 1 0 3 0 1 1 1 1 1 17 9 1 1 1 1 1 3 5 17 6 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 4 4 2 1 3 0 1 1 1 16 3 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 12 3 5 2 9 87 12 21 5 1 2 2 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 3H J 57 | 77 77 s 1H | 44 44 t 1H J 88 | 34 33 dd 1H J 90 165 | 31 30 dd 1H J 88 165 | 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(C2(C)Cc3ccccc3O2)CC1 | ir: 2 3 1 3 11 3 3 1 3 6 18 7 2 4 2 2 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 7 53 4 1 0 1 1 0 2 1 0 0 0 2 1 2 1 1 1 2 2 1 0 1 2 1 1 4 4 1 0 0 1 0 1 0 0 0 0 0 0 0 1 1 1 1 1 2 6 3 2 1 1 2 1 3 1 0 2 1 1 0 1 1 1 0 1 1 1 1 2 2 3 5 4 6 8 9 8 9 8 16 3 6 3 5 4 2 3 7 6 2 2 1 3 5 17 5 3 4 2 1 1 1 1 0 1 2 3 5 100 3 2 1 0 0 1 4 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 1 0 0 1 1 1 2 1 2 2 1 1 2 2 1 1 3 2 5 27 2 6 17 18 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 ddt 1H J 9 18 68 | 72 72 td 1H J 18 74 | 70 70 ddd 1H J 12 70 79 | 70 69 dd 1H J 12 70 | 38 37 ddd 2H J 56 84 122 | 34 33 ddd 2H J 56 83 121 | 32 31 dd 1H J 9 147 | 29 28 dd 1H J 9 146 | 20 19 m 3H | 17 16 ddt 2H J 60 82 126 | 15 14 s 7H | 13 13 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(C)CCCc2c(C)nc(N)nc2N)cc1 | ir: 3 3 9 4 3 4 4 2 1 1 3 2 2 3 2 1 2 1 1 2 1 3 2 3 5 2 2 1 1 1 2 2 1 4 3 2 2 4 3 11 15 4 5 6 9 3 2 11 5 1 2 2 1 4 4 19 2 1 1 0 1 1 1 1 1 1 1 2 2 3 2 1 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 2 1 1 1 0 1 1 2 1 1 0 1 0 1 1 0 2 1 1 1 1 1 1 1 1 1 2 1 3 1 1 3 3 1 1 1 1 1 2 2 2 1 1 2 1 1 1 2 2 2 2 4 6 9 16 18 6 2 7 4 10 19 19 4 31 9 2 1 1 2 1 1 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 2 3 2 3 5 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 2 9 11 5 2 1 1 1 1 0 1 1 0 18 100 13 5 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 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 2H | 69 68 m 2H | 60 60 s 2H | 55 55 s 2H | 38 38 s 2H | 31 30 m 2H | 28 27 qt 1H J 63 72 | 24 24 s 2H | 20 18 m 1H | 19 17 m 2H | 16 15 m 1H | 12 11 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCc1[nH]c(C)c2c1CN=C(c1ccccc1F)c1cc(Cl)ccc1-2 | ir: 5 4 5 5 6 8 6 5 1 8 10 8 1 6 7 4 0 2 8 4 10 5 4 19 1 4 3 7 2 3 4 1 1 9 6 3 5 3 5 6 4 6 95 8 5 5 31 6 10 6 3 1 3 5 6 42 10 6 5 3 3 11 5 1 3 5 9 13 15 28 9 3 10 13 30 31 20 18 8 6 4 4 2 1 3 4 4 2 3 2 5 0 4 6 1 2 4 6 1 2 4 3 0 2 11 3 7 84 15 11 17 5 11 9 3 4 6 10 55 17 5 19 5 5 8 3 1 4 4 1 0 3 5 3 31 7 54 4 3 7 17 22 14 12 22 4 5 12 44 4 14 7 4 19 6 1 11 1 2 16 4 1 6 4 2 0 1 3 1 0 1 3 2 0 2 3 2 2 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 1 3 2 0 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 2 3 4 1 2 4 3 2 4 4 4 2 3 7 4 22 9 17 9 100 42 19 14 3 4 5 2 1 3 3 2 1 2 6 2 1 13 3 3 6 3 4 2 3 20 26 66 8 4 3 2 3 3 3 1 1 3 2 1 2 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2; 1HNMR: 88 88 s 1H | 79 79 d 1H J 24 | 77 77 d 1H J 84 | 76 75 m 4H | 73 73 td 1H J 14 85 | 73 72 ddd 1H J 14 79 102 | 51 51 s 2H | 40 40 d 2H J 24 | 25 25 s 2H | 21 21 t 1H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1[nH]c2c(c1CCC(=O)O)CCCC2 | ir: 1 1 2 5 4 9 4 3 7 6 2 7 11 7 5 3 9 8 13 39 41 36 14 4 8 4 3 1 1 8 5 1 2 4 2 1 1 2 2 1 1 3 2 1 13 25 31 26 6 2 3 1 1 2 2 5 10 2 1 1 2 4 2 1 1 2 1 1 2 2 1 3 5 4 6 15 15 33 100 21 9 4 10 6 4 9 4 1 2 1 1 1 4 5 6 6 4 6 2 3 5 3 1 10 20 28 4 2 2 3 6 4 3 6 7 6 3 4 4 4 4 7 3 2 2 4 3 5 8 14 11 3 2 2 2 3 2 1 3 6 3 3 10 16 8 8 5 2 2 4 7 23 3 0 1 2 1 0 3 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 0 1 1 1 0 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 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 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 5 1 2 1 3 3 2 3 3 3 2 2 3 4 15 3 2 1 1 2 1 1 2 2 1 2 28 97 16 3 3 2 1 1 1 1 2 3 2 2 1 1 7 19 31 10 5 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 98 s 1H | 33 32 t 2H J 87 | 30 30 dd 2H J 62 70 | 28 27 m 5H | 19 18 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cnc2ccc(Cl)nn12 | ir: 1 4 6 5 1 4 6 5 2 15 16 3 3 6 6 4 2 10 8 4 3 5 7 5 4 14 11 3 2 5 7 3 3 6 5 3 3 6 6 2 2 11 19 5 8 12 4 2 9 15 27 8 10 74 13 16 3 4 3 2 4 4 4 2 3 4 3 1 4 10 6 3 8 5 2 2 4 4 4 2 6 7 5 1 5 7 3 6 7 5 3 2 7 36 13 11 5 3 2 2 6 4 3 12 24 18 19 6 17 19 1 8 4 5 1 2 4 4 2 6 11 16 1 5 15 5 17 2 3 2 1 2 3 3 12 6 15 2 1 4 4 3 8 5 12 4 5 4 3 3 4 17 11 13 3 3 3 13 3 12 3 1 2 4 2 0 2 15 4 2 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 0 2 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 4 1 2 3 3 1 2 3 2 1 2 4 3 1 2 4 4 3 3 7 7 15 20 100 40 38 49 16 5 2 5 6 3 2 4 5 4 5 8 7 12 9 21 6 8 7 19 10 9 10 8 8 7 3 7 4 4 5 6 5 2 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 78 78 d 1H J 90 | 76 75 d 1H J 90 | 71 71 s 1H | 52 52 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C2CCC1(c1nc3c(C(N)=O)cccc3[nH]1)CC2 | ir: 2 3 2 3 2 4 2 3 2 2 2 4 3 8 5 4 7 3 10 4 2 5 10 3 3 5 7 6 3 10 2 2 2 3 19 4 2 4 2 2 3 3 12 51 3 3 2 2 3 3 3 2 5 3 2 2 2 2 2 3 2 2 2 2 3 2 2 2 2 2 2 2 3 3 3 3 3 3 5 4 2 3 4 2 3 3 3 2 3 3 2 2 2 2 2 2 2 2 8 3 2 2 4 3 4 4 3 4 3 4 14 2 3 4 4 4 3 4 2 3 5 5 3 3 4 3 3 3 2 2 2 2 4 10 6 13 2 2 2 2 2 3 3 2 2 6 2 7 2 2 2 2 3 5 3 2 2 2 26 17 4 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 3 2 2 2 3 2 4 8 3 5 4 5 6 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 17 2 2 2 2 3 3 4 6 9 6 0 1 100 3 5 4 1 2 3 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 2 2 2 2 2 2 2 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: 100 100 s 1H | 83 83 s 2H | 78 78 dd 1H J 13 86 | 77 76 dd 1H J 11 92 | 74 73 t 1H J 88 | 34 33 pq 1H J 15 44 | 25 25 d 3H J 14 | 24 23 ddd 2H J 39 57 132 | 22 21 ddt 2H J 41 56 121 | 21 20 ddd 2H J 38 57 132 | 20 19 ddt 2H J 42 57 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)c1cc(-c2cccnc2)cc2nc(N)nn12 | ir: 2 3 6 4 6 16 15 30 22 20 15 5 3 5 10 18 25 6 10 14 9 5 4 2 1 3 2 4 19 22 10 5 5 10 8 2 2 2 2 2 14 3 2 2 2 3 9 14 14 7 22 7 16 33 18 15 22 15 52 43 66 80 12 85 18 37 10 16 16 3 9 11 46 3 24 14 5 12 7 4 4 1 2 15 4 4 15 37 8 7 6 19 7 3 4 3 40 68 19 15 2 3 4 5 4 24 12 8 4 4 27 24 76 48 18 11 29 13 34 23 19 41 66 17 4 7 22 10 8 12 12 20 5 5 13 17 22 7 4 4 12 26 45 42 20 16 18 22 53 13 26 35 21 5 7 4 7 4 5 8 3 3 5 23 28 11 11 35 3 3 1 1 1 6 8 3 1 2 0 1 4 2 2 2 1 0 1 1 1 1 2 5 5 3 2 2 2 2 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 2 1 2 16 8 5 5 3 3 4 9 6 6 7 4 5 18 31 70 56 47 77 31 23 44 51 100 21 12 3 5 7 4 7 6 14 19 27 12 8 7 11 20 63 43 48 72 35 51 9 4 3 3 3 2 1 1 1 2 1 2 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 t 1H J 17 | 87 87 ddd 1H J 16 26 49 | 86 86 t 1H J 37 | 84 84 d 1H J 13 | 81 81 d 1H J 13 | 79 78 dt 1H J 23 81 | 74 73 dd 1H J 49 80 | 60 60 s 2H | 34 33 qd 2H J 37 65 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 | ir: 2 2 6 4 7 9 3 4 7 2 8 6 5 6 2 4 1 2 2 5 5 4 5 2 2 3 2 2 1 4 3 2 10 3 4 2 3 6 2 5 8 13 13 2 4 7 3 2 1 4 3 1 3 4 4 5 4 5 2 1 2 1 2 2 1 1 1 2 5 1 3 4 2 1 2 2 4 7 3 1 1 2 5 3 1 1 1 1 1 1 2 6 1 1 1 2 1 1 1 3 2 4 1 6 1 1 4 1 1 1 1 1 0 4 1 2 2 1 2 3 2 1 2 1 1 1 1 1 0 1 1 2 1 2 2 2 1 5 9 8 2 3 3 22 30 13 9 3 2 2 2 8 7 26 12 5 27 5 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 1 1 1 1 1 1 1 1 1 4 2 5 12 3 12 48 6 6 3 1 1 1 1 1 1 1 1 1 1 0 1 1 2 4 100 1 2 3 4 9 9 3 4 3 4 19 15 8 3 1 1 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 96 s 1H | 79 78 m 2H | 77 77 d 1H J 21 | 76 76 dd 1H J 17 50 | 75 75 dd 1H J 17 61 | 75 74 dt 2H J 9 81 | 72 72 dd 1H J 50 61 | 70 70 d 1H J 79 | 68 68 dd 1H J 22 79 | 45 44 s 2H | 37 36 s 3H | 29 28 ddq 2H J 9 82 98 | 28 27 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(O)CNC(=O)C(=O)N1CCN(c2ccccc2C(C)(C)C)CC1 | ir: 14 11 18 10 7 13 8 8 14 10 7 13 13 9 16 11 10 6 4 4 1 6 10 3 8 5 7 6 7 35 41 48 39 42 21 23 12 29 35 16 11 18 29 10 10 9 5 6 3 4 3 1 2 6 2 5 5 9 7 13 14 18 4 7 5 5 5 1 3 7 2 5 4 5 5 4 10 16 13 6 9 8 15 12 34 12 10 11 12 16 5 17 12 11 15 19 9 19 4 9 3 6 9 4 15 16 45 20 5 7 3 16 8 6 7 7 11 11 12 22 8 9 8 7 9 6 5 9 10 31 18 13 11 22 6 8 4 29 13 21 26 12 10 17 47 100 81 27 6 6 10 4 6 5 2 4 7 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 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 1 0 0 1 2 1 0 1 1 0 0 1 2 1 0 1 2 1 0 1 1 1 1 2 1 1 1 2 3 3 3 2 4 3 3 3 4 2 3 3 6 0 31 11 15 23 54 9 6 5 12 15 17 8 5 4 2 2 2 3 2 1 3 4 12 6 10 13 26 27 91 26 7 6 3 3 3 2 4 1 2 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 71 m 2H | 69 69 m 2H | 66 66 dd 1H J 15 66 | 37 36 m 5H | 34 33 d 2H J 61 | 33 33 m 4H | 31 30 s 1H | 14 13 s 8H | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2ccc(Cl)s2)c(OC)c1)C(C)C | ir: 14 2 1 4 9 2 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 2 1 2 2 1 2 2 4 1 5 10 2 4 4 4 5 2 2 2 6 13 9 7 2 1 2 15 2 3 9 8 2 4 5 5 25 6 2 1 2 7 4 3 21 3 2 5 17 9 1 2 1 1 0 2 1 1 1 2 2 2 32 1 2 1 2 7 3 1 1 1 0 1 2 3 2 8 9 19 20 4 4 8 16 4 1 2 5 3 3 4 2 4 2 5 4 3 3 3 4 4 6 2 2 1 1 1 2 1 0 1 1 1 1 1 1 1 2 7 3 16 3 19 26 4 2 3 3 4 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 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 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 5 2 6 8 6 6 9 0 1 1 0 0 0 1 0 1 1 1 1 0 1 3 2 4 26 100 8 6 2 3 6 2 4 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 70 70 dt 1H J 9 66 | 68 68 m 2H | 67 66 dp 2H J 9 92 | 64 63 t 1H J 46 | 52 52 d 2H J 10 | 48 48 d 1H J 108 | 39 38 s 2H | 36 35 dddt 1H J 16 31 75 105 | 35 33 m 2H | 32 31 qd 2H J 58 86 | 28 27 tt 2H J 9 57 | 21 20 dhept 1H J 63 75 | 14 13 t 3H J 87 | 10 9 dd 3H J 15 64 | 9 9 dd 3H J 15 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@]12CCC(=O)C[C@@H]1CCc1cc(O)ccc12 | ir: 3 1 0 1 2 2 4 3 2 2 1 1 1 3 2 1 2 2 3 2 2 1 1 1 2 1 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 1 2 2 1 0 1 1 1 0 2 2 5 6 15 8 11 2 1 3 2 1 1 2 1 3 2 3 3 2 2 2 1 1 1 3 1 1 2 3 3 10 44 10 11 5 4 2 3 1 1 2 2 2 1 2 2 2 2 1 1 1 4 3 1 2 3 5 1 1 1 1 2 2 2 1 2 2 3 2 2 3 7 11 7 5 3 1 1 1 2 2 1 1 2 2 2 1 1 1 1 1 1 3 8 9 3 2 1 2 7 9 2 2 3 1 1 1 1 1 1 2 4 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 2 2 2 1 2 2 1 1 1 1 3 3 3 2 2 2 2 2 2 2 3 9 4 7 7 11 3 2 0 1 6 12 38 100 2 3 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 70 70 d 1H J 86 | 66 66 dd 1H J 22 86 | 65 64 dt 1H J 9 20 | 64 64 s 1H | 29 28 dddd 1H J 9 57 83 141 | 28 26 m 3H | 26 25 ddd 1H J 51 77 150 | 24 23 m 2H | 21 19 m 4H | 18 17 dddd 1H J 57 75 82 133 | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc(C#Cc2nc(Cl)ncc2F)c1)C(F)(F)F | ir: 2 3 1 2 5 2 2 3 3 3 2 2 3 2 3 3 2 5 10 6 2 1 2 2 4 4 4 6 3 21 6 1 2 4 4 9 63 9 41 16 4 8 4 0 25 58 20 42 17 3 12 5 4 9 2 2 1 1 1 2 5 1 2 2 2 1 7 6 6 4 2 2 2 1 2 4 13 14 3 4 4 6 3 3 1 4 4 5 7 2 2 2 1 1 5 2 2 2 44 11 2 2 2 3 9 3 2 2 4 3 3 4 19 33 7 2 2 2 1 1 2 2 2 1 2 2 7 9 4 2 2 2 1 2 2 1 1 2 2 4 18 51 4 3 3 100 15 4 4 2 1 2 4 4 5 21 27 16 2 3 2 6 12 4 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 1 2 2 2 3 7 35 19 7 3 2 2 3 2 2 2 2 2 1 2 5 1 2 2 2 3 2 3 3 12 45 14 6 4 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 d 1H J 141 | 78 77 t 1H J 21 | 76 76 ddd 1H J 12 22 71 | 76 75 s 1H | 74 73 t 1H J 68 | 72 72 ddd 1H J 11 22 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(N(c2ccccn2)c2cccc3ccc(C)nc23)n1 | ir: 0 1 1 5 0 5 2 0 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3 1 1 4 2 3 1 3 2 4 3 1 2 6 9 1 1 2 1 3 21 10 16 4 8 9 3 15 3 8 7 2 2 0 1 1 1 0 2 4 5 6 2 2 3 2 5 1 2 1 1 1 3 2 1 7 2 3 3 8 11 1 1 1 1 1 1 1 9 3 1 1 3 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 3 2 1 1 1 1 1 1 2 3 2 1 1 1 1 1 1 1 2 2 1 7 7 1 6 3 5 34 38 8 3 2 4 14 30 7 3 5 1 3 3 3 9 17 5 46 16 2 1 16 2 1 1 2 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 1 0 1 1 1 1 3 1 2 2 2 2 2 3 8 100 44 22 1 2 2 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 17 44 | 81 80 d 1H J 79 | 77 77 m 1H | 76 75 dd 1H J 80 87 | 75 75 td 1H J 16 71 | 74 74 dd 1H J 12 80 | 73 73 dd 1H J 68 77 | 73 73 dt 1H J 8 78 | 69 69 ddd 1H J 14 45 75 | 69 68 dd 1H J 14 68 | 68 67 m 2H | 26 26 d 3H J 7 | 25 24 d 3H J 5 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 | ir: 1 4 9 10 5 3 5 11 6 2 4 5 2 2 3 4 2 11 3 5 4 3 4 3 3 10 20 44 93 56 20 14 12 8 10 84 49 13 18 12 26 10 6 5 12 9 4 3 4 5 1 17 9 34 9 8 2 3 6 3 10 2 2 5 4 4 2 4 6 24 15 9 3 0 1 2 3 5 6 5 4 19 25 7 12 4 3 6 6 8 2 3 2 3 1 3 7 12 8 12 5 5 5 7 1 2 2 3 0 2 0 6 3 3 1 6 2 10 9 8 5 11 15 28 12 34 7 3 7 16 5 9 5 6 29 30 38 16 8 28 100 39 23 77 42 62 20 27 10 4 12 15 7 4 2 1 1 1 3 2 7 13 1 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 3 1 1 2 2 5 8 1 2 3 2 3 4 10 12 13 40 53 43 12 5 2 2 2 2 0 1 1 0 0 0 0 0 0 1 2 3 9 15 11 8 20 33 15 6 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 13 87 | 82 81 dt 1H J 8 18 | 81 80 dd 1H J 15 88 | 78 77 ddd 1H J 13 78 89 | 76 75 ddd 1H J 13 79 90 | 75 74 ddt 1H J 9 19 88 | 72 71 m 5H | 70 69 t 1H J 68 | 66 66 d 1H J 86 | 46 45 dt 2H J 9 68 | 45 44 d 2H J 8 | 40 39 m 8H | 20 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N1CCN(C2CNC2)CC1)C(F)(F)F | ir: 6 4 5 2 1 1 1 1 0 1 2 1 1 1 1 2 7 15 8 1 5 4 2 0 0 1 1 1 3 2 4 12 8 13 3 8 7 6 1 0 1 1 1 1 1 4 1 0 1 2 4 7 7 3 3 2 4 7 5 8 22 8 4 2 4 9 11 18 27 9 4 10 7 7 4 3 0 46 7 2 4 4 0 0 6 15 31 100 21 7 6 6 1 2 2 6 7 30 57 28 37 12 11 5 4 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 5 4 1 1 1 2 1 1 1 1 1 1 2 1 1 0 1 1 2 1 1 1 1 1 3 17 9 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 0 0 1 1 2 3 3 3 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 38 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 36 36 m 4H | 32 31 m 3H | 29 29 dt 2H J 36 103 | 29 28 m 4H | 21 20 p 1H J 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ncccc1C(=O)NCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1 | ir: 4 6 7 8 7 5 2 5 6 6 4 4 6 5 16 8 9 8 11 5 16 8 12 5 1 5 2 4 2 10 4 4 3 2 3 4 5 6 16 10 19 8 8 18 12 23 15 31 12 5 6 3 4 4 7 11 5 3 2 2 2 9 4 4 1 1 4 4 2 4 4 2 1 2 2 2 2 6 2 4 4 1 1 1 1 1 2 3 1 8 5 1 1 1 2 2 2 3 17 31 6 1 2 2 1 1 1 1 1 1 1 3 7 6 1 1 2 1 1 3 2 5 4 3 5 4 13 9 3 6 5 2 2 1 1 1 2 5 10 6 18 3 5 7 17 17 9 9 25 41 13 19 27 10 27 47 67 18 8 12 10 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 1 0 1 1 1 1 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 1 0 1 1 1 0 0 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 3 3 7 17 48 26 6 5 2 1 2 1 1 1 2 1 1 2 2 2 2 9 100 38 5 5 10 3 7 10 10 2 2 4 40 99 8 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 dd 1H J 21 43 | 80 80 dd 1H J 21 80 | 78 77 t 1H J 57 | 77 76 dp 2H J 15 73 | 73 73 t 1H J 80 | 72 71 m 2H | 71 71 m 2H | 70 69 ddd 1H J 12 22 79 | 69 69 s 2H | 69 69 tt 1H J 9 22 | 44 44 dt 2H J 8 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CSC(c1ccccc1)c1ccccc1 | ir: 2 2 3 3 2 7 3 4 8 14 13 24 13 7 5 7 10 6 16 20 66 24 68 20 13 9 4 4 16 2 19 12 20 26 10 7 9 22 26 29 100 80 21 17 5 3 2 3 2 2 2 2 1 2 2 2 2 1 1 1 1 1 1 1 1 3 6 3 18 10 13 5 3 2 3 2 17 16 88 46 7 21 16 6 6 11 6 17 13 20 15 4 5 3 5 11 11 2 5 5 2 1 2 1 1 1 1 2 1 3 5 2 1 6 2 5 5 13 7 5 7 15 11 9 4 5 3 2 4 2 2 3 4 7 14 25 32 5 4 3 9 24 20 72 80 25 5 6 8 4 2 21 38 9 4 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 2 1 1 1 2 4 4 3 4 3 2 2 4 7 9 11 4 21 9 50 63 80 45 9 6 8 21 12 0 89 96 9 7 2 0 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 72 m 11H | 50 50 d 1H J 10 | 35 35 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1NC(=O)C2(CCCc3ccccc32)N1 | ir: 3 3 2 1 4 3 14 15 18 2 1 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 6 14 17 100 38 7 2 2 2 2 1 2 5 2 1 1 1 0 1 1 0 1 1 0 0 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 0 0 1 1 0 0 2 2 2 1 1 1 0 1 1 2 2 1 1 0 1 1 1 1 0 1 1 1 0 6 1 2 1 1 2 3 2 2 11 11 3 2 1 1 1 2 1 1 1 0 0 1 2 1 0 5 3 2 1 0 1 1 1 1 0 1 1 3 4 2 1 1 1 0 0 1 1 1 1 3 14 19 4 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 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3 2 2 5 12 11 6 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 1 1 1 2 10 29 9 9 10 3 2 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; 1HNMR: 93 93 s 1H | 85 84 s 1H | 74 73 dd 1H J 15 78 | 73 72 m 1H | 72 72 td 1H J 14 70 | 71 71 ddt 1H J 9 20 69 | 28 27 m 2H | 25 24 ddd 1H J 58 84 148 | 22 21 ddd 1H J 58 85 148 | 20 19 dddt 1H J 57 77 84 143 | 18 17 dddt 1H J 59 77 84 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccncc1-c1nc(-c2cccc(C(=O)N(C)C)c2)sc1Cl | ir: 3 4 6 3 2 5 6 5 3 10 6 2 1 4 7 3 2 7 5 2 1 4 4 3 2 3 4 1 1 4 3 3 4 6 5 17 31 56 30 6 6 7 5 0 5 5 5 8 19 6 3 0 2 8 4 1 8 6 2 0 3 5 3 15 23 5 6 3 7 23 15 13 6 6 8 2 5 5 2 5 6 9 2 2 3 4 1 1 4 13 11 8 28 9 1 2 7 4 1 2 4 3 1 2 9 4 0 2 5 2 1 4 29 4 0 10 7 5 1 8 8 4 2 6 17 13 8 8 7 4 6 6 14 7 2 4 4 2 1 4 6 9 3 6 6 3 4 100 11 2 2 6 5 10 20 7 7 0 6 16 12 5 3 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 2 2 4 4 5 4 8 24 24 25 9 7 2 3 4 2 1 3 4 3 2 3 4 2 1 3 3 2 1 3 3 2 2 3 3 1 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 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4; 1HNMR: 88 88 d 1H J 14 | 85 84 dd 1H J 14 48 | 83 83 t 1H J 21 | 79 79 ddd 1H J 13 22 84 | 77 77 ddd 1H J 14 22 82 | 77 76 t 1H J 82 | 73 73 m 1H | 30 30 s 5H | 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. |
O=C(O)C1CCCC(Br)C1=O | ir: 1 1 3 1 4 16 4 7 23 4 4 3 4 8 6 5 7 7 37 50 57 100 16 25 23 6 5 2 2 5 12 5 4 2 2 2 2 3 1 1 1 2 1 0 1 5 5 2 1 2 3 1 2 2 2 2 4 3 4 6 5 2 1 1 1 2 1 1 4 1 3 0 2 2 5 5 12 23 62 82 12 9 4 5 6 11 13 2 5 4 4 1 3 3 4 4 3 3 1 1 6 7 0 2 5 3 1 1 2 2 3 7 9 4 4 7 10 20 16 14 20 20 4 5 4 3 2 3 4 5 8 3 2 1 1 1 2 1 1 2 5 5 13 26 28 68 60 8 5 1 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 3 2 5 3 3 5 10 5 4 8 4 3 1 0 1 1 1 0 1 1 1 0 10 7 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 48 47 t 1H J 61 | 35 34 t 1H J 63 | 24 23 ddt 1H J 62 88 141 | 21 20 m 2H | 19 16 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1sc(COc2ccc(/C=C/C=C/C#N)cc2)nc1-c1ccccc1 | ir: 1 1 1 1 2 1 3 3 3 1 4 2 2 3 3 2 3 1 0 2 1 0 1 1 1 1 2 2 1 5 8 3 5 3 3 10 9 11 4 0 3 7 5 9 6 5 7 6 4 3 2 4 14 14 10 16 12 2 5 1 5 4 3 5 3 10 6 6 16 17 4 1 2 2 1 2 2 2 4 2 1 1 1 2 5 3 2 1 4 4 2 2 1 1 1 1 1 0 1 1 4 2 0 1 4 2 1 1 3 5 26 7 28 30 10 10 4 3 2 3 3 3 3 3 3 3 5 6 13 15 10 6 10 9 7 14 6 4 5 1 1 1 1 3 3 6 11 8 44 4 5 7 9 5 2 1 3 4 1 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 2 2 1 2 1 1 5 6 11 47 39 52 100 34 15 6 4 2 4 1 2 1 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 m 2H | 75 74 m 2H | 74 73 m 3H | 70 69 m 2H | 69 68 m 3H | 60 59 m 1H | 55 54 s 2H | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCc1ccccc1)c1ccc(C(F)(F)F)cc1 | ir: 3 4 1 4 5 6 2 2 3 2 2 4 7 2 2 4 4 2 1 2 3 2 5 14 17 4 3 3 5 5 10 5 6 9 2 3 3 4 1 8 15 5 6 12 9 8 3 5 5 1 2 3 5 6 25 58 43 7 6 4 2 1 2 3 2 3 4 3 20 4 3 3 1 1 2 3 2 2 4 2 1 1 2 2 1 2 10 10 5 6 6 4 1 1 3 2 1 8 23 19 3 3 3 2 1 1 3 5 2 4 3 8 100 33 9 5 2 3 3 3 4 5 8 6 2 4 4 4 1 3 4 5 6 7 24 17 8 6 5 5 15 20 24 9 4 5 4 2 1 4 7 14 10 3 2 1 1 3 2 0 1 2 2 0 1 3 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 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 3 5 4 4 1 2 3 2 2 4 8 10 13 20 81 37 8 6 9 4 3 3 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 79 78 m 2H | 77 77 dq 2H J 14 113 | 73 72 m 5H | 33 32 t 2H J 81 | 30 29 t 2H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C(=N\O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | ir: 1 4 10 6 2 12 23 10 19 79 11 11 2 11 6 19 5 8 5 2 3 4 2 1 1 17 3 4 16 2 2 6 1 2 2 1 1 8 3 2 1 3 2 4 6 4 4 0 3 5 5 4 1 2 3 4 1 2 2 3 3 3 3 4 6 9 6 1 10 13 6 18 3 2 3 0 7 34 13 31 65 6 7 2 2 2 2 8 4 5 5 13 3 8 25 33 15 8 3 3 2 4 1 17 3 6 8 6 3 6 4 4 1 4 7 6 9 13 12 2 7 7 3 5 3 2 5 4 2 7 1 2 5 4 5 8 8 5 5 7 18 3 3 5 16 12 2 2 2 1 1 1 1 0 1 1 2 0 1 0 100 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 3 5 3 4 9 6 3 4 3 4 6 6 2 24 31 10 11 10 3 2 1 1 1 2 3 55 10 2 1 1 2 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 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 84 84 s 1H | 57 57 p 1H J 9 | 26 25 dtq 1H J 14 30 72 | 25 22 m 4H | 21 20 ddd 1H J 60 88 126 | 20 19 d 3H J 16 | 19 17 m 4H | 17 12 m 8H | 12 11 m 1H | 11 11 s 3H | 10 9 dddd 1H J 26 44 70 82 | 8 8 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=N)NO)cc3)c3c(c2)OC(C)(C)C3)n1 | ir: 7 10 3 12 12 16 11 17 10 12 15 9 5 13 19 16 13 7 10 6 6 6 3 5 4 6 4 3 5 5 3 5 5 4 3 5 3 4 2 4 5 4 3 5 5 19 7 7 3 2 6 7 29 6 6 7 15 7 5 3 3 4 6 6 3 2 3 14 14 8 4 2 1 2 2 3 2 2 4 3 4 16 6 3 1 1 5 6 2 1 3 6 10 12 17 100 26 7 4 4 2 1 4 3 3 3 2 2 1 2 2 1 1 1 2 1 2 1 4 2 2 2 2 2 2 2 2 2 2 3 1 2 2 2 1 3 4 6 4 8 9 20 6 11 9 2 8 32 9 11 6 11 7 2 2 8 62 21 5 0 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 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 2 1 1 2 3 2 1 3 3 6 7 7 22 18 3 3 5 12 8 6 9 10 6 4 3 1 1 13 34 30 6 2 3 2 5 9 17 29 11 4 3 1 1 2 1 1 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 95 95 s 1H | 92 91 d 1H J 24 | 76 76 s 1H | 76 75 m 2H | 74 74 d 1H J 22 | 73 73 m 1H | 72 71 d 1H J 22 | 70 69 m 2H | 62 62 dd 2H J 27 73 | 39 38 d 3H J 7 | 31 30 s 2H | 15 14 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)OC | ir: 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 4 1 1 0 0 1 0 0 0 0 0 1 1 2 1 1 1 1 0 1 1 1 1 0 1 0 0 0 1 1 0 1 1 1 1 1 2 1 1 3 1 0 0 1 1 1 1 1 1 1 3 4 1 1 1 1 1 0 1 1 3 2 4 4 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 2 2 1 1 0 1 1 1 3 1 2 2 4 2 2 1 1 1 1 0 1 1 1 0 1 2 2 3 1 1 1 1 1 1 1 1 3 3 1 2 1 2 20 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 1 2 1 5 2 2 1 1 1 3 5 7 5 7 5 3 2 1 2 3 3 0 17 100 16 7 2 1 3 2 1 1 1 2 0 1 2 2 1 1 1 1 0 0 1 1 1 1 1 1 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; 1HNMR: 58 57 m 1H | 57 56 m 1H | 43 42 tdtt 1H J 10 18 29 57 | 41 41 m 1H | 38 37 dt 1H J 62 115 | 37 36 m 3H | 30 29 d 1H J 53 | 28 27 m 2H | 26 26 t 2H J 66 | 25 24 m 4H | 21 20 ddddd 1H J 9 38 50 70 118 | 19 18 tt 2H J 65 82 | 18 17 ddddd 1H J 9 50 60 68 117 | 17 16 m 1H | 15 12 m 8H | 9 8 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2nc(N)nc(OC(C)c3ccccn3)c2C#N)o1 | ir: 4 4 5 4 2 3 3 3 4 3 3 4 3 3 3 2 2 4 3 2 3 3 5 2 3 1 3 8 6 13 7 6 5 7 3 4 4 3 8 23 3 2 3 2 11 26 13 13 4 1 3 3 2 6 15 8 14 1 1 2 3 1 2 4 3 2 3 4 5 1 4 2 4 1 1 2 2 2 1 1 2 2 2 1 1 1 1 1 1 2 2 5 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 4 2 2 1 1 1 2 3 2 4 2 14 2 2 3 6 10 5 6 2 3 8 12 8 14 14 6 7 78 34 19 14 16 5 4 3 4 26 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 13 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 0 1 1 0 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 2 2 3 3 10 13 3 6 2 3 2 2 2 1 1 1 2 2 3 1 2 3 8 11 4 3 2 1 1 1 2 1 2 4 7 100 6 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 dd 1H J 17 44 | 78 77 td 1H J 17 74 | 76 76 ddd 1H J 15 44 71 | 75 75 m 1H | 71 71 d 1H J 57 | 64 64 dq 1H J 9 58 | 63 63 s 2H | 60 60 q 1H J 62 | 24 23 d 3H J 7 | 18 18 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2occ(CON)c2c1 | ir: 1 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 0 1 1 1 2 3 2 1 1 1 1 1 1 0 1 1 1 1 1 2 2 2 3 17 7 19 17 27 49 40 22 9 3 6 4 5 13 7 13 6 5 9 3 4 10 4 2 1 1 3 1 6 17 50 24 17 7 2 1 2 4 5 2 1 2 2 1 1 1 1 1 1 1 1 2 6 5 2 1 2 4 1 4 5 1 2 1 0 2 7 19 26 10 14 96 100 62 35 23 19 4 3 5 6 2 2 3 3 3 5 2 1 1 10 3 1 1 1 1 2 7 17 2 7 5 2 1 1 0 1 1 0 1 6 1 1 1 1 0 1 0 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 0 1 0 0 0 1 0 1 0 0 0 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 3 4 3 7 46 19 5 28 9 8 12 4 4 4 3 2 3 4 13 9 22 31 21 14 8 10 32 65 14 6 3 1 1 1 1 4 2 1 1 1 0 0 1 0 1 1 1 1 1 1 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 d 1H J 85 | 72 72 m 2H | 69 69 dd 1H J 27 84 | 52 52 s 2H | 49 48 d 2H J 9 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H]1CC[C@H](COC(C)=O)N(C(=O)OCc2ccccc2)C1 | ir: 7 12 14 9 5 30 13 8 7 13 7 9 9 36 8 5 6 8 23 9 6 17 9 6 6 3 3 5 4 7 11 11 12 5 5 5 6 8 23 31 38 11 8 6 5 5 5 4 4 6 5 3 4 4 5 3 4 6 6 3 4 5 6 6 6 9 28 8 16 55 9 9 8 4 5 5 7 4 11 4 4 4 3 3 4 4 3 4 10 64 8 6 5 4 4 8 9 15 12 11 6 14 5 7 7 7 8 12 14 12 13 8 6 16 22 19 8 14 19 24 28 40 20 16 8 21 18 22 7 17 4 7 9 7 10 49 13 16 13 9 9 11 17 60 100 14 8 10 8 0 8 79 3 6 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 4 4 4 5 19 8 13 7 8 10 6 13 22 48 17 22 90 21 33 11 5 5 5 3 3 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 74 73 m 5H | 51 51 s 2H | 45 44 dd 1H J 62 108 | 42 41 dd 1H J 62 108 | 40 39 dd 1H J 36 116 | 39 38 dtd 1H J 50 63 78 | 38 37 dd 1H J 64 117 | 36 36 s 2H | 27 27 dddd 1H J 37 51 64 77 | 21 19 m 2H | 21 20 s 3H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cc1c[nH]c(OCCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1=O | ir: 3 2 4 3 3 3 4 4 3 3 3 6 1 5 6 7 2 9 13 10 21 19 22 7 14 3 3 3 2 2 1 2 1 1 2 2 2 2 2 2 4 3 2 2 4 5 6 14 24 84 51 53 8 7 24 12 10 1 2 3 1 0 3 4 6 3 3 4 7 4 3 4 1 5 5 6 5 5 17 8 10 5 4 5 5 2 6 6 8 11 2 2 1 1 3 2 3 17 47 17 12 8 2 3 9 6 3 3 3 4 5 7 12 1 3 4 5 8 3 3 13 3 5 3 10 26 9 3 3 3 2 2 2 2 4 3 4 4 3 8 17 11 11 43 39 55 13 6 16 27 100 16 12 6 9 3 3 3 7 3 1 3 4 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 2 2 2 2 3 3 7 7 11 8 20 54 27 5 11 13 4 1 3 2 8 6 2 2 1 1 2 2 2 1 2 2 2 2 6 6 21 19 87 37 6 3 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; 1HNMR: 79 78 dt 1H J 15 60 | 75 74 d 1H J 78 | 73 73 dq 1H J 9 20 | 71 70 dt 2H J 8 84 | 70 69 m 2H | 69 69 dd 1H J 21 78 | 43 42 t 2H J 57 | 34 34 d 2H J 15 | 30 29 tt 2H J 8 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cc[nH]c(=O)c1)c1ccc(Cl)cc1F | ir: 5 1 0 1 2 2 1 1 0 0 0 1 1 2 2 1 1 1 4 6 5 3 2 4 18 25 2 4 3 2 1 1 1 3 10 6 2 1 1 2 2 1 4 2 2 1 1 6 26 4 6 4 16 20 40 15 5 3 2 3 1 3 6 1 1 13 12 6 1 1 0 1 1 3 22 5 1 1 1 1 4 1 4 1 1 1 1 1 3 9 3 1 1 1 7 3 1 1 1 1 1 2 1 2 12 2 1 0 0 0 1 0 0 0 1 0 1 1 1 1 1 1 3 1 1 2 2 2 1 1 0 1 0 0 0 1 10 5 1 1 1 1 1 1 2 4 17 2 2 3 23 14 20 13 78 63 7 3 5 4 11 14 24 6 2 1 1 1 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 4 4 9 25 15 34 4 5 4 3 3 4 2 28 100 3 1 1 1 1 1 1 1 1 0 1 4 6 14 12 6 2 3 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 dd 1H J 51 82 | 75 75 t 1H J 65 | 74 73 dd 1H J 21 121 | 73 72 dd 1H J 22 82 | 61 61 dd 1H J 13 68 | 61 60 d 1H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cnc2ccc(NCc3ccc(CO)o3)cc2c1Nc1ccc(F)c(Cl)c1 | ir: 0 8 11 5 22 7 2 12 25 13 30 8 7 10 18 9 5 4 9 4 3 6 12 6 10 7 2 4 3 3 4 4 2 4 3 1 3 2 2 1 2 1 1 1 2 2 1 2 3 10 9 2 8 14 27 50 66 44 13 17 2 2 2 5 3 2 11 7 3 4 5 5 2 1 1 2 2 1 2 3 4 2 8 6 9 9 15 10 11 14 7 2 5 11 6 12 5 2 2 2 2 3 4 2 4 3 20 44 4 3 2 1 1 6 1 1 3 4 4 3 8 2 7 12 5 6 4 2 3 7 6 4 2 0 0 1 1 3 2 10 6 2 4 9 11 4 5 10 7 8 20 15 63 39 30 10 55 5 1 4 1 1 6 48 5 2 2 3 1 0 0 1 0 0 1 1 0 0 0 0 0 0 12 1 0 0 1 1 1 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 1 1 1 4 3 2 3 9 24 24 28 25 13 9 3 8 11 67 10 7 6 6 1 2 1 1 2 3 2 6 5 9 52 100 34 24 16 12 11 2 2 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 0 0 1 0 0 0 1 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 s 1H | 78 77 m 2H | 74 74 d 1H J 20 | 73 72 ddd 1H J 21 35 77 | 72 71 m 2H | 70 70 dd 1H J 22 82 | 65 64 dt 1H J 9 51 | 63 62 dt 1H J 9 51 | 60 60 t 1H J 45 | 47 47 dd 2H J 8 45 | 46 46 dd 2H J 8 58 | 35 34 t 1H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1Cc1csc2cncn12 | ir: 5 5 2 7 4 12 8 26 14 18 6 3 3 3 4 3 1 2 1 1 1 1 2 1 1 3 2 1 2 2 2 1 1 14 28 10 12 1 1 5 3 0 2 4 3 13 3 31 3 3 3 3 3 3 2 3 10 10 4 1 2 2 5 6 4 7 4 3 11 11 24 19 41 30 12 12 7 11 17 4 3 4 3 6 10 24 37 44 10 100 15 14 12 13 5 6 2 2 3 1 2 3 4 2 2 1 5 4 10 14 24 4 3 2 2 8 5 3 2 3 4 3 11 12 8 16 15 6 3 2 2 1 2 2 1 1 2 3 2 1 1 1 1 1 1 5 3 2 1 1 2 9 4 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 1 1 0 1 1 1 3 4 2 1 1 2 6 5 4 4 5 5 6 11 3 16 22 21 28 10 10 32 3 3 3 1 3 1 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 16 | 74 74 d 1H J 16 | 72 71 t 1H J 13 | 60 59 m 1H | 54 54 dtdd 1H J 8 28 45 62 | 53 53 ddt 1H J 13 25 170 | 53 52 m 1H | 47 46 dt 2H J 13 60 | 42 41 m 1H | 40 39 dd 1H J 28 110 | 38 37 ddd 1H J 18 47 113 | 31 30 m 1H | 29 28 m 3H | 24 23 m 1H | 22 21 m 1H | 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](CCCN1CCCCC1)C(=O)O | ir: 11 13 11 10 4 2 3 3 7 7 3 18 18 5 8 14 2 8 3 6 8 25 100 8 16 4 16 3 3 3 19 36 27 37 14 4 5 6 5 4 9 2 2 2 2 2 4 3 3 1 1 2 4 5 10 7 3 2 3 4 3 2 6 2 1 9 3 2 3 6 6 1 1 1 3 2 3 2 15 51 45 18 4 5 3 3 5 15 6 3 3 3 2 4 4 11 21 5 15 16 2 4 6 2 3 2 2 2 9 11 9 18 16 5 6 2 4 5 10 20 23 27 27 48 9 7 4 7 5 11 4 12 16 3 1 2 2 2 6 4 2 7 8 57 25 52 13 5 5 38 6 2 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 2 1 1 3 3 5 4 5 3 2 1 4 2 7 11 4 11 31 10 5 1 2 1 1 2 2 2 1 0 89 9 2 3 2 1 1 1 0 0 1 1 1 4 7 17 99 2 2 2 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 65 64 d 1H J 81 | 42 42 m 1H | 26 25 m 1H | 25 25 s 0H | 25 25 dq 1H J 14 47 | 25 24 m 4H | 19 18 m 1H | 17 16 m 7H | 16 14 m 3H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(NC(=O)CCCCCBr)c(C)c1 | ir: 1 3 13 22 4 52 11 2 7 2 2 2 3 2 1 4 3 1 4 26 8 8 5 4 5 4 7 3 5 17 11 9 9 8 15 23 33 13 19 11 7 19 7 3 6 13 12 7 5 3 4 4 7 11 9 13 40 12 4 4 3 1 6 8 2 3 4 4 5 3 5 9 3 1 2 5 1 0 2 2 2 4 4 3 1 0 3 4 7 2 3 3 2 2 12 10 6 7 18 14 40 27 3 3 4 6 4 2 11 6 17 17 5 8 14 39 36 11 37 10 4 10 7 3 5 28 5 3 11 10 15 4 1 3 3 4 4 8 22 5 2 6 14 79 62 71 53 21 8 5 7 28 40 31 16 14 12 4 2 1 2 2 3 6 4 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 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 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 0 1 1 1 1 1 1 1 1 2 2 5 13 8 5 5 4 4 2 4 4 8 6 16 12 23 100 31 11 8 4 3 1 2 2 2 1 2 2 1 0 1 3 1 1 5 8 6 11 35 63 44 13 8 3 4 2 2 2 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 85 85 s 1H | 79 79 dd 1H J 6 23 | 79 78 dd 1H J 22 86 | 72 71 d 1H J 87 | 39 39 s 2H | 35 35 t 2H J 46 | 23 23 t 2H J 83 | 23 23 s 3H | 19 18 tt 2H J 47 75 | 17 16 qd 2H J 71 80 | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cn1c(CCc2ccccc2)ccc(N)c1=O | ir: 0 1 2 1 1 2 3 8 4 7 8 6 3 4 6 2 1 4 5 5 2 1 2 2 1 4 1 2 2 1 6 3 1 2 1 1 0 1 2 3 5 2 1 0 2 2 2 2 1 2 6 4 2 1 1 0 1 1 0 1 5 5 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 1 3 1 1 1 1 0 0 0 0 1 0 5 1 1 1 1 2 1 1 2 1 2 2 6 2 1 1 1 1 1 1 3 0 2 3 2 1 3 2 0 1 1 1 3 1 1 1 0 0 1 0 2 1 1 1 1 2 2 1 1 3 2 1 1 1 8 6 8 2 1 1 1 1 3 2 4 3 17 22 2 1 1 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 1 2 2 6 2 9 4 13 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 1 1 1 0 1 1 2 5 2 100 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 73 72 m 3H | 72 71 tq 1H J 8 15 | 67 66 dt 1H J 10 79 | 62 61 dt 1H J 13 79 | 56 55 s 2H | 46 46 s 2H | 38 37 s 2H | 30 29 tq 2H J 8 71 | 28 28 tq 2H J 8 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCOc1cncc(Br)c1 | ir: 8 5 4 5 7 13 3 18 10 5 9 8 5 26 7 6 4 5 5 4 3 18 4 4 4 5 5 3 4 5 4 26 22 36 7 5 5 5 4 4 4 4 4 4 4 5 4 5 15 10 4 5 9 12 4 4 4 4 4 3 4 5 7 21 8 20 7 18 36 8 5 3 5 6 3 3 8 100 29 8 4 3 5 5 5 4 5 27 9 4 6 26 20 5 9 7 4 4 5 4 10 7 7 4 3 3 5 5 11 4 14 0 50 4 2 4 7 9 10 44 2 6 5 4 5 5 7 4 5 4 5 6 4 4 5 4 4 4 3 3 3 4 4 3 3 4 4 3 3 7 71 11 8 2 2 30 7 6 4 5 4 4 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 5 5 4 4 4 3 4 5 4 5 10 9 7 36 14 6 6 5 4 4 4 4 4 3 4 3 4 4 3 4 3 4 3 3 4 4 3 3 3 4 3 3 4 3 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 85 84 t 1H J 17 | 81 81 t 1H J 17 | 74 73 t 1H J 17 | 43 42 t 2H J 65 | 30 30 t 2H J 66 | 25 25 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(Cl)c(N)c(NCCCO)n1 | ir: 5 4 4 7 6 10 4 9 8 7 10 9 8 5 4 7 11 15 9 12 10 9 17 16 12 8 6 6 9 11 7 6 3 5 4 2 5 2 4 4 12 33 38 44 13 12 9 5 3 3 5 4 5 4 2 3 3 3 2 1 2 3 3 3 3 2 5 2 3 2 2 2 3 2 3 2 2 2 2 1 2 2 2 2 4 4 8 7 7 24 21 6 5 3 5 5 3 4 3 5 3 2 2 2 1 2 3 2 4 4 2 2 1 3 2 3 2 2 2 4 10 8 6 3 3 3 3 2 4 3 3 3 1 2 3 2 3 9 11 7 9 10 6 7 7 13 10 2 42 4 4 5 6 100 78 8 4 0 2 4 8 1 2 3 2 0 1 3 2 0 2 3 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 3 2 2 2 2 2 3 2 2 4 3 3 4 2 2 3 2 2 3 3 4 6 13 21 11 4 6 12 13 27 27 31 7 6 16 55 15 6 2 2 2 2 2 2 1 2 2 1 1 2 2 1 2 2 1 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 t 1H J 52 | 63 62 s 2H | 47 47 s 2H | 38 38 t 1H J 56 | 36 35 m 4H | 18 18 tt 2H J 55 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)c(C)c1 | ir: 8 6 6 7 7 9 8 9 9 14 10 8 8 19 13 28 17 14 12 15 15 9 7 10 7 6 13 8 7 9 8 7 13 6 7 6 6 6 6 6 6 5 6 9 9 7 16 6 6 5 6 5 6 6 21 31 14 6 7 8 11 29 33 8 15 44 15 36 19 6 11 11 8 6 8 11 10 8 57 28 16 23 51 51 33 19 9 7 11 8 6 15 19 7 11 10 7 6 5 16 12 21 7 6 5 6 5 8 8 7 6 6 5 11 28 12 6 7 6 7 9 6 6 6 5 6 10 7 7 6 6 5 5 6 6 5 9 7 7 6 8 10 10 51 24 19 13 9 18 14 11 0 57 77 37 14 8 5 5 8 8 12 28 7 6 4 5 6 5 4 5 6 6 4 5 6 5 4 5 6 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 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 8 7 5 5 7 8 6 6 7 7 6 6 7 7 5 6 8 6 6 7 12 10 27 14 17 30 100 22 70 32 91 32 1 12 10 6 4 6 6 5 4 6 6 5 4 5 6 5 5 5 5 5 6 6 6 6 5 6 7 6 8 7 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: 98 98 s 2H | 77 76 m 2H | 70 69 s 2H | 67 67 m 5H | 24 24 s 3H | 23 23 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(N)c2c(c1)OC(C)(C)C=C2 | ir: 5 4 3 3 3 3 3 3 2 2 2 2 2 3 3 2 2 3 3 3 3 3 3 3 2 3 2 2 2 3 2 2 2 5 4 4 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 3 3 3 6 6 11 10 5 3 3 2 4 3 2 2 2 2 2 2 5 6 3 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 2 6 3 5 2 3 3 2 3 3 2 2 2 2 2 2 4 3 4 2 2 3 4 2 3 2 2 2 2 2 2 4 4 4 2 2 3 2 2 2 3 6 8 10 7 9 3 2 10 23 20 28 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 7 8 5 10 4 3 2 2 3 2 2 2 3 2 1 2 3 2 2 3 33 25 6 2 2 2 2 4 3 1 1 6 32 100 21 0 1 4 3 1 2 3 2 2 2 3 2 1 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 65 65 d 1H J 95 | 62 62 d 1H J 22 | 58 58 s 2H | 58 58 d 1H J 20 | 55 55 dp 1H J 10 95 | 38 38 s 3H | 15 14 d 6H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(OC(C)(C)C(=O)OC)c1)=N2 | ir: 2 9 17 10 16 12 6 7 2 7 6 4 1 3 4 5 1 5 5 11 4 4 6 3 4 3 4 5 3 3 2 8 6 8 13 2 1 3 2 0 1 3 2 1 1 2 3 30 12 5 2 1 2 4 14 69 6 5 1 1 2 12 3 5 11 12 9 6 12 5 5 3 3 4 2 3 4 4 3 2 3 1 2 3 6 15 8 7 4 13 4 5 6 5 19 10 10 7 5 5 3 2 2 2 2 1 1 2 7 3 2 2 2 3 7 23 35 11 14 7 21 22 16 12 32 5 2 7 8 8 8 7 4 1 1 2 2 1 1 12 30 19 7 4 100 21 22 8 3 4 6 14 4 3 3 9 2 0 1 2 1 1 2 5 2 0 1 1 1 0 1 2 1 0 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 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 5 4 1 1 2 2 2 2 1 2 2 3 8 6 21 28 11 80 21 13 10 3 3 4 2 1 1 2 1 1 1 2 1 1 1 2 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 dd 1H J 20 88 | 78 78 dt 1H J 9 19 | 75 74 ddd 1H J 9 20 64 | 74 73 dd 1H J 65 72 | 72 71 d 1H J 88 | 71 71 t 1H J 20 | 70 69 ddd 1H J 9 17 71 | 39 39 s 3H | 38 37 s 3H | 29 29 d 2H J 9 | 15 15 s 6H | 13 13 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(CCc2ccccc2)c2cccc(O)c2n1 | ir: 2 2 1 2 2 2 2 2 4 3 6 7 6 7 16 12 16 16 9 15 25 26 10 7 3 3 6 7 4 3 15 3 3 3 2 2 2 2 2 6 9 5 8 3 3 21 6 3 2 6 2 3 2 2 2 4 2 2 2 2 2 3 2 1 2 3 3 5 8 6 3 3 4 2 4 4 5 9 7 5 4 4 8 9 11 11 6 4 3 2 5 6 16 14 3 7 22 7 15 3 2 1 2 2 1 2 2 2 3 2 1 2 2 5 5 2 1 1 1 1 1 2 2 3 2 2 2 2 4 8 2 2 2 2 7 5 2 1 1 2 2 5 8 16 3 14 5 3 2 1 2 9 4 2 1 2 3 3 2 2 2 13 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 3 3 5 4 8 16 21 22 4 5 3 0 6 84 100 38 4 3 2 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 s 1H | 79 79 dd 1H J 12 86 | 79 78 s 1H | 75 74 t 1H J 89 | 73 72 m 3H | 72 71 m 2H | 71 71 dd 1H J 12 92 | 35 34 td 2H J 9 78 | 30 29 tt 2H J 9 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1 | ir: 1 1 1 1 1 1 1 1 0 2 2 3 2 7 6 5 10 5 6 15 11 59 23 11 10 3 0 1 2 3 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 8 14 4 2 4 6 7 9 3 6 2 2 2 1 1 4 3 2 1 1 1 1 3 3 1 2 2 5 3 6 8 15 10 4 1 1 2 1 2 3 8 4 4 19 3 1 2 1 1 3 6 5 5 2 1 1 1 1 1 1 4 4 1 2 4 2 2 2 6 2 1 1 1 2 1 2 2 4 4 2 1 1 1 1 1 1 2 1 1 1 1 1 3 7 2 13 12 5 2 4 1 1 3 5 7 2 4 1 1 1 2 7 23 18 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 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 3 8 14 25 9 6 4 5 10 13 3 0 26 100 56 5 3 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 88 88 s 1H | 80 80 m 2H | 76 76 dt 2H J 9 81 | 73 73 dd 1H J 79 86 | 69 68 dd 1H J 9 86 | 68 68 dd 1H J 9 81 | 51 50 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccnn1-c1cccs1 | ir: 7 5 1 7 8 5 0 4 9 6 10 4 7 7 1 4 6 3 2 4 6 2 2 5 5 2 1 5 5 2 2 5 5 2 2 5 4 1 7 51 23 17 6 10 5 1 3 6 4 1 3 13 5 2 3 6 3 0 3 7 3 0 3 6 3 0 4 7 8 7 4 5 3 1 4 5 3 2 8 9 3 2 5 5 5 14 36 6 2 5 16 5 3 2 5 4 2 5 21 13 3 3 6 4 1 3 6 4 0 11 14 5 1 3 6 4 0 5 7 3 1 4 6 3 1 4 6 3 2 14 17 3 7 45 86 6 4 3 12 19 3 5 4 2 2 6 14 19 4 8 6 2 5 9 5 19 14 10 4 1 3 5 4 1 3 6 3 1 3 6 3 0 3 6 3 1 3 5 3 1 4 5 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 2 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 3 2 3 6 5 4 6 8 9 6 6 6 11 100 48 41 7 3 4 6 3 1 4 5 3 1 4 5 2 2 4 6 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 3 2 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 75 74 d 1H J 37 | 74 74 dd 1H J 17 38 | 71 70 dd 1H J 39 58 | 69 69 dd 1H J 17 58 | 60 60 m 1H | 24 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCCCCCCCC#N | ir: 3 1 0 2 3 2 1 2 4 3 1 6 7 7 3 3 3 4 2 3 3 7 5 5 7 9 4 9 12 9 3 5 3 2 2 5 3 4 5 9 4 6 3 2 3 3 3 4 2 2 3 5 3 1 2 4 4 6 7 6 6 3 5 6 7 10 9 15 23 19 16 26 11 21 13 12 5 4 3 5 1 3 4 2 2 1 2 3 2 1 9 7 2 2 4 3 1 1 5 3 1 3 4 8 2 26 13 21 14 17 7 13 6 10 12 4 6 14 13 31 19 5 14 4 7 4 4 4 1 4 5 5 3 8 6 6 7 16 8 11 4 7 3 2 2 2 2 1 1 2 2 1 1 2 2 2 1 4 2 2 3 3 2 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 2 19 3 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 1 2 2 1 3 5 10 16 13 7 7 7 10 10 16 14 19 25 100 21 16 12 9 8 12 7 11 15 14 14 6 1 3 3 2 1 2 2 1 1 2 2 1 0 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 59 57 m 1H | 51 51 dq 1H J 17 102 | 50 49 ddt 1H J 13 24 172 | 24 23 t 2H J 59 | 21 20 tdt 2H J 14 68 82 | 17 16 p 2H J 60 | 14 13 m 2H | 13 13 m 1H | 13 12 m 3H | 13 13 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCCCCNC(=O)c1cc(O)c2ccccc2c1O | ir: 3 5 8 4 3 2 2 2 3 4 2 4 7 5 5 3 7 7 3 4 4 3 2 8 9 3 1 4 11 11 11 5 1 3 3 2 2 3 5 4 7 14 49 38 14 4 4 1 4 13 9 2 2 2 3 3 6 2 2 1 2 2 3 1 2 4 4 10 14 4 2 2 5 5 3 0 8 7 12 6 2 7 20 62 17 18 17 25 20 27 7 1 3 4 4 4 4 2 1 1 2 2 1 2 3 7 2 5 4 4 4 4 5 4 6 6 2 7 5 10 8 4 3 4 3 2 2 1 2 4 8 8 2 11 5 6 5 2 2 1 1 4 6 8 8 19 37 13 27 19 39 7 4 18 5 3 2 1 1 1 1 0 5 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 1 0 1 0 1 0 0 1 0 0 1 0 0 1 1 1 1 1 1 0 1 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 4 2 1 2 1 2 3 4 6 3 3 1 1 2 2 4 12 18 6 16 16 11 6 4 5 2 0 11 24 100 21 3 1 3 2 1 3 2 2 3 2 2 6 4 9 31 20 22 3 6 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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; 1HNMR: 82 82 dd 1H J 12 79 | 82 81 m 2H | 76 76 td 1H J 13 79 | 75 75 td 1H J 13 79 | 73 73 s 1H | 33 33 q 2H J 52 | 16 15 tt 2H J 54 75 | 14 12 m 25H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(Cl)cc1 | ir: 16 30 14 8 18 10 4 11 8 7 12 4 8 7 22 3 5 4 4 3 4 4 7 8 4 12 17 69 19 17 11 7 7 9 6 6 4 9 13 35 63 29 69 81 5 5 5 2 3 5 4 4 7 16 70 54 12 9 3 1 3 5 3 2 3 2 3 4 8 8 5 9 18 7 4 5 3 4 1 1 4 4 6 3 14 4 8 3 7 7 1 1 3 5 13 11 6 7 4 1 5 3 0 1 3 3 2 9 4 2 1 3 3 9 7 3 8 4 0 10 65 43 10 6 11 6 4 2 2 3 8 50 73 6 5 5 11 18 9 5 6 8 26 8 34 69 63 60 29 14 11 5 11 5 2 3 3 2 1 6 4 4 1 2 1 0 1 3 1 0 1 3 1 0 1 2 1 1 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 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 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 3 1 1 2 2 1 2 2 4 2 2 2 5 6 7 18 69 100 74 35 7 1 4 6 2 2 2 3 1 0 2 2 1 2 3 5 10 8 27 38 19 10 13 18 22 4 5 3 1 1 2 2 1 1 2 2 0 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 77 77 dd 1H J 15 73 | 76 75 td 1H J 16 79 | 75 74 m 2H | 73 72 td 1H J 12 76 | 72 72 dd 1H J 12 79 | 71 71 q 1H J 49 | 70 70 m 2H | 40 39 s 2H | 29 28 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)CC1CN(C(=O)COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1 | ir: 4 5 4 2 5 2 2 3 4 5 2 17 9 13 11 7 4 10 4 8 4 8 6 4 13 9 25 16 8 8 11 7 10 5 5 4 6 2 1 1 1 2 1 3 2 1 5 6 4 4 5 23 27 46 52 64 19 17 4 1 2 3 1 5 7 13 4 3 14 14 3 1 2 8 8 3 1 2 2 1 2 3 6 15 10 20 9 6 5 4 3 2 4 4 19 32 37 31 14 9 5 9 2 5 3 4 3 8 6 5 9 7 7 3 2 4 4 3 4 1 7 4 5 8 10 3 4 5 6 1 4 6 5 7 11 7 1 4 6 3 4 1 3 5 9 21 23 54 8 11 3 15 8 1 1 1 1 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 2 4 3 4 3 2 1 2 3 2 10 19 28 70 100 23 36 43 81 27 18 5 2 2 1 1 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 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 73 m 2H | 72 72 ddt 2H J 8 35 81 | 70 70 m 4H | 47 47 s 2H | 39 38 hd 1H J 54 69 | 38 37 dt 1H J 9 125 | 37 36 dd 1H J 40 106 | 36 34 m 4H | 31 31 ddd 1H J 38 62 114 | 31 29 m 2H | 26 25 d 1H J 55 | 19 18 ddd 1H J 71 81 128 | 17 16 ddd 1H J 71 81 128 | 12 12 d 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1nc(Cl)c(-c2c(F)cc(F)cc2F)n(-c2cccc(F)c2)c1=O | ir: 3 4 6 6 7 8 12 7 3 6 7 6 9 9 86 9 13 6 11 24 23 39 5 51 17 12 7 5 6 6 7 4 4 6 16 6 6 14 11 5 9 7 5 4 5 6 14 5 5 7 7 3 49 16 5 5 5 8 9 5 4 6 5 3 5 15 57 81 22 9 5 6 5 4 5 5 8 8 8 6 6 9 21 19 6 5 6 5 5 5 5 5 4 7 5 6 6 5 4 5 13 4 5 8 17 6 7 14 4 4 4 5 4 4 4 4 4 5 10 16 6 4 4 5 5 5 13 5 6 1 22 4 4 5 5 4 6 19 5 16 6 5 4 5 5 5 5 13 6 4 6 5 8 4 37 6 13 100 6 1 25 11 5 6 5 4 4 5 4 4 4 5 4 4 4 5 5 5 5 5 4 4 4 5 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 4 4 4 5 5 5 4 4 5 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 5 5 5 4 4 5 7 5 7 13 71 61 13 6 3 5 6 6 4 5 6 4 4 5 5 4 3 25 32 8 6 4 4 6 5 4 3 6 6 0 48 38 5 7 6 3 4 6 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5; 1HNMR: 90 89 s 2H | 74 74 m 2H | 73 72 m 2H | 68 67 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CO)(CO)OCc1ccccc1F | ir: 10 7 11 14 10 9 15 9 11 12 17 23 7 15 6 5 4 5 6 9 4 2 1 3 2 4 2 2 2 1 1 2 2 2 1 1 2 1 2 2 4 35 42 17 2 1 2 2 3 1 2 1 3 1 1 1 1 0 2 4 3 1 2 2 3 1 2 2 9 3 8 3 3 2 3 2 2 2 2 4 2 4 8 11 11 10 9 40 9 54 30 32 64 85 100 8 10 7 2 4 3 4 2 2 2 2 1 1 1 1 0 1 2 2 1 1 1 3 2 3 2 3 1 1 1 2 1 3 1 1 1 1 1 1 1 2 4 6 2 1 2 2 5 6 2 1 1 1 4 3 2 1 1 0 1 1 1 0 2 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 2 1 1 2 2 1 1 1 2 3 2 3 4 3 2 3 3 4 4 13 5 6 26 9 8 4 0 25 27 9 22 30 8 2 4 1 3 1 2 1 1 2 2 1 1 1 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 dddt 1H J 9 17 36 86 | 73 72 dddd 1H J 18 40 77 86 | 72 71 m 2H | 46 46 dd 2H J 8 36 | 40 39 t 2H J 58 | 38 37 dd 2H J 57 115 | 36 35 dd 2H J 57 115 | 17 16 q 2H J 73 | 10 9 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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