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COC(=O)c1ccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)COc2ccccc2)O3)cc1 | ir: 8 17 9 7 16 17 14 7 15 13 8 9 2 11 9 16 17 7 6 4 2 3 3 2 3 5 1 3 2 5 2 6 2 2 3 8 4 4 8 31 61 18 5 6 4 2 3 7 4 6 8 13 6 9 32 4 6 16 6 6 4 2 1 5 7 2 10 11 18 32 13 4 3 3 4 6 3 4 5 5 2 2 3 3 5 2 3 28 24 6 10 5 6 2 2 1 2 2 2 4 1 2 2 2 5 3 7 5 2 4 5 4 5 4 5 66 42 17 4 4 2 3 11 21 3 3 10 4 3 2 2 2 1 3 5 14 14 5 2 3 2 7 55 46 9 4 4 5 3 3 8 10 4 4 2 2 2 0 1 14 3 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 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 4 7 2 3 2 1 6 4 4 3 12 14 19 59 38 17 8 4 4 3 7 21 4 2 2 2 1 1 1 2 3 8 33 100 24 8 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 0 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 0 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; 1HNMR: 80 80 m 2H | 76 76 m 2H | 75 74 dt 1H J 9 20 | 74 74 dd 1H J 21 87 | 73 72 m 2H | 70 70 m 3H | 69 69 d 1H J 88 | 44 43 m 2H | 41 40 m 2H | 40 39 m 1H | 39 38 m 3H | 33 32 ddd 1H J 48 59 130 | 30 29 m 2H | 29 29 dddd 1H J 9 62 90 151 | 28 27 m 2H | 22 21 dddd 1H J 33 60 91 147 | 19 18 ddt 1H J 61 88 148 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=S)OCCOCCN=[N+]=[N-] | ir: 21 22 39 16 9 16 24 7 2 12 18 7 3 20 19 11 15 22 23 10 7 15 13 6 5 12 14 5 4 11 11 3 4 13 15 21 12 13 11 2 5 12 9 0 7 15 11 5 10 16 9 1 9 19 11 4 8 17 14 5 54 36 13 20 21 34 36 21 55 35 37 27 25 33 13 5 15 17 8 2 11 12 4 3 11 10 3 5 10 11 3 5 13 20 21 12 29 14 5 17 31 19 6 16 33 47 100 66 25 16 12 14 14 10 7 10 16 9 2 16 21 10 16 22 37 21 43 17 18 8 4 10 12 4 3 9 10 5 3 10 10 4 3 10 10 3 4 10 9 3 4 11 8 2 5 11 8 1 5 11 8 1 5 12 7 1 6 12 7 1 6 13 6 0 7 12 6 1 7 12 5 1 8 11 5 2 8 11 4 2 8 10 4 3 9 10 4 3 9 10 3 4 10 10 3 6 28 44 6 5 10 8 2 5 11 8 2 5 11 7 2 6 11 7 1 6 12 7 1 6 12 6 1 7 12 6 2 7 11 5 2 8 11 5 2 8 10 5 3 8 10 5 4 9 9 4 4 9 9 4 4 10 9 4 5 10 9 4 7 14 15 12 16 17 21 6 11 16 11 6 10 20 15 49 53 26 9 3 7 13 7 1 7 12 6 2 7 10 5 3 7 11 5 3 8 9 4 3 8 9 4 3 9 9 4 4 9 9 3 4 9 8 3 5 10 8 3 5 10 7 2 5 10 7 2 6 11 7 2 6 11 6 2 6 11 6 2 7 11 6 2 7 10 5 3 7 10 5 3 8 9 5 3 8 9 4 4 8 9 4 4 9 8 4 4 9 8 4 5 9 8 3 5 9 7 3 5 10 7 3 6 10 7 3 6 10 6 2 6 11; 1HNMR: 43 43 t 2H J 53 | 38 38 t 2H J 53 | 37 37 t 2H J 69 | 35 34 t 2H J 69 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1NCCc2cc(F)c(F)cc21 | ir: 2 2 2 2 2 2 2 3 7 2 2 2 2 2 2 3 2 2 2 2 4 2 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 31 28 5 3 2 2 4 6 18 5 1 3 7 7 2 2 6 11 3 11 8 18 12 3 2 2 3 5 2 2 2 2 2 2 4 3 2 2 2 2 2 2 2 4 6 5 3 2 2 1 2 4 2 2 2 2 2 6 4 2 2 2 3 4 8 17 4 6 5 9 7 3 3 3 2 3 2 2 4 3 4 2 14 4 3 3 4 3 2 2 2 2 3 2 2 2 2 2 2 3 3 2 2 2 5 8 3 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 2 4 17 7 4 2 2 2 2 2 1 2 2 2 2 2 3 3 2 3 7 24 100 16 0 3 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 71 70 ddd 1H J 8 43 122 | 69 68 ddt 1H J 9 42 121 | 43 42 m 1H | 32 32 dddd 1H J 31 42 55 131 | 31 30 dddd 1H J 31 42 57 133 | 30 28 m 3H | 15 15 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC1(F)CC1CN1CCN(c2ccc(N3CCNc4ccccc43)nc2)CC1 | ir: 9 2 4 5 9 7 3 4 4 2 3 6 9 5 2 2 3 3 1 2 3 1 2 1 3 1 2 3 7 9 12 5 0 2 3 6 14 9 5 5 4 19 100 25 9 3 4 6 4 0 1 2 6 4 36 14 1 8 3 14 13 4 1 1 1 6 1 4 5 2 14 6 7 5 7 4 7 9 14 11 37 11 6 4 29 9 3 1 3 5 8 6 5 5 6 4 11 8 5 8 8 4 12 12 6 2 4 5 3 2 3 1 1 7 6 3 1 9 9 6 6 7 11 5 6 7 3 2 1 3 3 4 6 3 9 24 9 4 7 43 30 10 8 6 4 8 62 7 11 12 37 13 19 8 6 7 2 1 4 3 2 2 6 9 1 1 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 5 4 10 10 6 20 35 43 19 11 6 3 1 1 2 1 1 1 1 1 1 1 2 2 4 3 2 4 4 29 29 19 11 22 10 3 2 2 1 1 2 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 81 81 d 1H J 19 | 71 70 m 3H | 70 69 m 1H | 68 67 m 2H | 50 50 t 1H J 33 | 42 41 m 2H | 36 36 m 2H | 33 32 m 4H | 29 29 ddt 1H J 33 62 108 | 28 27 m 4H | 27 26 ddt 1H J 33 62 108 | 25 24 tdd 1H J 55 104 126 | 22 21 tdd 1H J 56 104 125 | 21 20 tp 1H J 58 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(O)c(C(=O)C=Cc2ccc(OC(F)(F)F)c(Cl)c2)c(=O)o1 | ir: 4 4 6 3 5 3 1 3 8 6 11 4 3 2 2 3 8 7 8 9 11 7 5 4 11 5 21 11 4 4 4 4 3 2 4 4 3 1 2 5 3 1 3 8 9 7 19 19 4 3 2 4 2 5 13 34 3 0 3 6 2 1 2 3 3 8 9 4 2 3 5 4 5 8 11 10 3 3 4 5 11 6 12 6 3 2 4 4 4 4 5 17 16 20 33 5 4 6 41 38 18 22 11 12 8 2 4 3 3 3 3 4 3 4 3 2 1 2 3 2 1 2 4 2 5 2 3 2 1 4 7 2 3 18 5 3 2 3 4 3 12 2 2 1 2 4 27 2 4 8 5 1 2 7 7 60 13 6 13 6 12 2 2 2 2 2 2 5 3 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 2 1 2 3 3 1 3 4 3 3 3 8 12 10 10 42 24 9 9 26 100 30 12 7 3 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 100 100 s 1H | 79 78 m 1H | 77 77 d 1H J 20 | 75 74 m 2H | 74 74 d 1H J 74 | 61 60 q 1H J 14 | 23 23 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(CCC)CC(=O)N1c2cc(Cl)c(Cl)cc2NC(=S)c2cccnc21 | ir: 9 4 2 2 2 2 4 2 4 10 5 6 5 9 5 8 6 3 1 2 3 2 6 7 3 1 2 2 12 23 16 21 9 24 37 7 7 3 39 15 20 16 10 11 6 3 2 3 2 1 1 3 2 1 3 5 3 6 2 4 6 4 14 16 2 7 21 21 26 6 22 3 3 3 8 10 2 2 1 2 2 3 19 13 6 6 16 14 5 2 3 5 6 20 4 12 1 4 7 12 14 7 16 6 2 1 6 2 1 3 3 2 2 7 4 2 1 3 5 5 5 3 6 10 5 3 4 2 2 2 3 4 41 10 10 8 4 8 5 9 3 3 12 88 10 4 8 29 9 59 7 6 13 100 25 53 6 2 3 2 1 0 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 2 4 3 2 2 2 2 3 3 10 6 8 31 39 28 13 3 2 2 1 2 2 1 1 2 2 1 2 1 1 1 1 3 5 13 6 18 23 43 11 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 dd 1H J 20 48 | 82 81 dd 1H J 21 85 | 81 81 s 1H | 80 79 s 1H | 76 75 dd 1H J 48 86 | 35 35 s 2H | 26 25 t 4H J 63 | 16 15 qt 5H J 64 79 | 9 9 t 6H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nccc(Oc3ccc(NC(=O)OCCCCN(C)C)c(C)c3C)c2cc1OC | ir: 9 15 18 10 9 12 14 5 6 8 5 5 4 8 9 6 8 10 9 7 6 8 9 4 4 9 18 16 10 19 23 25 36 29 25 20 23 7 20 5 7 7 6 4 6 4 4 5 8 4 71 11 14 17 18 43 24 30 6 0 15 13 8 3 52 7 23 76 72 41 18 11 12 12 22 6 5 6 14 10 9 9 6 3 5 7 9 13 5 7 12 17 18 7 7 7 2 43 15 4 4 7 3 28 9 16 11 8 8 6 11 10 9 6 8 8 6 12 6 7 8 7 4 4 11 5 3 4 8 8 3 9 6 3 3 6 7 10 6 10 6 3 3 11 9 7 58 47 60 76 66 28 8 9 35 23 74 9 19 100 9 10 5 4 4 4 6 28 3 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 5 3 6 4 7 5 4 4 4 3 3 4 8 31 14 25 27 46 81 21 9 3 4 5 3 2 3 3 3 2 4 3 2 2 3 6 4 5 6 6 21 34 65 14 6 3 4 4 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 86 85 d 1H J 49 | 77 76 s 1H | 74 73 m 2H | 70 70 s 1H | 70 69 d 1H J 49 | 68 68 d 1H J 86 | 42 41 t 2H J 63 | 39 39 s 3H | 39 38 s 3H | 26 25 t 2H J 59 | 23 22 s 5H | 22 22 s 3H | 21 21 s 3H | 18 17 ttd 2H J 9 62 71 | 17 16 dqd 2H J 10 59 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC1=CS(=O)(=O)c2cc(OCc3ccc(Cl)cc3Cl)ccc21 | ir: 15 10 19 28 21 29 62 32 21 17 29 45 11 5 16 10 3 5 4 3 6 6 6 6 3 2 2 4 4 2 3 2 5 2 2 9 21 7 7 2 2 2 1 2 2 2 6 9 26 10 7 16 69 43 73 27 12 13 3 3 10 3 3 15 3 10 38 28 15 13 3 5 12 8 10 15 16 36 3 13 43 13 65 100 37 6 12 13 19 5 15 22 24 10 3 5 3 6 3 3 3 3 8 9 2 2 2 16 21 21 9 6 5 6 5 5 3 4 7 11 14 13 9 6 12 9 22 5 6 10 7 13 12 4 3 2 2 1 1 2 5 16 15 21 97 34 6 14 25 16 5 11 6 5 5 1 1 1 1 2 2 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 1 0 1 1 1 1 1 1 1 2 2 2 1 3 7 6 6 2 3 2 2 8 5 30 20 83 52 41 12 9 5 2 3 3 2 1 0 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 0 1 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 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 1 0 0; 1HNMR: 76 76 d 1H J 84 | 75 74 m 2H | 74 74 d 1H J 21 | 73 72 dd 1H J 21 83 | 71 70 dd 1H J 21 83 | 67 66 m 1H | 52 52 d 2H J 7 | 42 41 q 2H J 66 | 38 38 d 2H J 13 | 13 12 t 3H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCS(=O)(=O)c1ccccc1N | ir: 0 2 3 2 1 2 5 5 5 4 7 4 7 17 5 3 9 7 4 6 7 13 12 11 23 12 4 3 3 7 4 4 2 4 3 8 10 20 7 4 6 30 24 32 10 3 4 8 6 3 3 1 3 3 2 1 2 4 3 3 2 4 3 9 11 5 4 2 3 5 2 2 3 5 5 4 7 4 3 2 2 2 3 32 19 40 10 1 8 6 2 2 3 3 1 7 5 8 1 3 4 4 7 20 13 9 2 3 3 2 0 2 2 2 0 3 5 5 2 6 7 4 2 2 3 1 1 2 3 2 1 3 4 2 1 3 5 8 2 3 4 1 3 2 2 1 1 3 19 11 10 2 4 21 14 28 19 22 17 17 29 18 12 3 2 1 2 3 2 0 1 2 1 0 1 2 1 1 1 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 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 3 2 2 2 4 4 4 2 2 3 1 3 3 5 32 17 11 19 26 24 5 10 2 2 3 2 2 2 2 1 1 2 2 2 3 8 22 18 13 2 2 1 1 1 3 4 8 52 51 86 100 10 7 1 3 3 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 78 77 dd 1H J 14 82 | 74 74 td 1H J 14 75 | 72 71 ddd 1H J 14 73 86 | 70 70 dd 1H J 14 77 | 55 55 s 2H | 33 33 t 2H J 82 | 18 17 h 2H J 84 | 10 9 t 3H J 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Br)cc1-c1cc(Nc2ccc(C#N)cc2)nc(N)n1 | ir: 2 5 3 4 1 11 20 6 4 8 22 7 7 5 2 5 4 3 4 4 1 9 10 7 5 6 6 8 6 2 7 8 6 5 6 2 23 20 59 14 22 15 10 3 6 6 3 3 3 3 2 1 2 11 5 4 11 7 5 1 3 2 2 3 4 19 18 4 6 9 4 4 2 1 2 2 2 2 3 2 2 1 1 1 1 1 1 1 1 1 3 1 1 6 4 2 2 1 2 2 3 1 2 2 6 42 1 1 3 3 3 1 2 2 2 1 3 2 3 2 2 2 2 1 2 1 4 3 2 1 1 2 2 2 0 2 3 2 2 3 14 3 6 16 13 100 37 67 26 59 16 12 11 19 8 0 1 13 18 6 2 17 2 19 8 3 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 6 9 15 59 23 12 7 3 2 1 2 3 1 1 2 2 2 1 1 3 3 3 16 5 3 4 10 58 20 28 4 1 2 9 17 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 s 1H | 77 76 d 1H J 25 | 76 76 m 2H | 75 74 dd 1H J 26 73 | 73 72 m 3H | 67 67 s 1H | 59 59 s 2H | 25 24 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1 | ir: 2 3 4 17 5 6 3 3 3 2 2 17 10 10 8 13 13 11 100 52 42 18 13 2 2 5 6 2 10 5 3 2 1 2 2 1 2 3 3 2 2 2 2 1 3 3 2 2 5 3 5 7 3 7 3 8 9 25 5 0 2 4 4 23 10 4 4 4 11 7 4 3 3 5 2 2 5 9 17 27 36 17 17 15 31 41 15 11 14 20 6 6 4 8 15 12 3 2 1 2 2 3 4 4 2 4 8 6 5 3 3 3 5 3 2 2 3 7 3 3 4 2 2 7 32 14 4 6 18 8 2 2 2 1 1 1 2 2 22 9 2 2 2 2 3 35 1 4 4 5 7 4 3 1 1 3 9 15 9 1 1 1 1 2 1 2 5 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 2 2 2 4 1 2 3 3 2 3 5 9 10 33 7 4 2 1 2 2 2 3 41 87 6 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 90 s 1H | 85 85 d 2H J 52 | 84 84 d 1H J 93 | 80 79 dd 1H J 22 93 | 43 43 ddt 1H J 18 50 68 | 36 35 ddd 1H J 38 55 128 | 35 34 dddd 1H J 17 37 56 127 | 23 22 ddt 1H J 50 68 116 | 21 18 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2c(-c3ccc(S)cc3)ncnc21 | ir: 1 1 3 2 2 5 3 2 4 6 9 8 0 3 6 3 3 4 6 7 19 44 38 8 6 9 7 6 1 4 3 2 4 7 6 2 5 7 7 24 87 23 27 14 9 17 16 31 15 4 3 6 3 3 12 7 7 5 2 2 2 2 1 3 2 2 2 2 7 5 2 2 2 2 1 2 3 4 9 4 2 5 7 1 2 4 3 12 9 3 3 4 5 9 3 2 2 3 2 5 21 15 5 2 10 11 8 2 2 2 2 2 13 22 10 4 3 3 4 7 4 3 3 5 13 6 7 50 10 5 6 3 3 2 3 7 21 16 100 17 4 7 9 13 6 8 33 12 8 6 8 30 19 5 10 52 36 21 5 1 2 3 6 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 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 3 3 6 4 3 2 2 3 5 7 4 2 2 2 2 2 8 2 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 3 3 3 5 3 0 8 10 23 77 31 13 13 6 3 1 3 2 2 2 2 2 2 2 2 2 2 2 2 5 7 13 8 21 21 6 3 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 89 88 s 1H | 86 86 s 1H | 82 82 d 1H J 21 | 79 78 m 2H | 77 77 dd 1H J 21 74 | 75 74 m 2H | 74 74 dq 1H J 11 74 | 73 73 d 1H J 71 | 35 35 s 1H | 31 30 dp 1H J 47 73 | 23 23 d 3H J 10 | 10 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCn1c(C(=O)O)cc2ccccc21 | ir: 2 3 4 4 2 3 4 3 1 3 4 3 3 15 8 8 1 4 5 2 0 13 30 100 83 30 2 10 8 3 3 4 4 2 2 3 4 3 3 3 5 44 43 17 4 1 3 4 5 5 6 4 3 1 2 3 3 2 2 3 2 2 3 4 3 2 3 3 3 3 3 3 4 3 16 5 5 11 10 6 3 2 3 3 2 2 3 3 2 2 4 7 4 4 4 4 4 6 4 4 4 3 4 3 2 4 9 4 2 2 4 6 12 9 35 23 7 4 5 4 3 4 6 4 4 4 4 3 5 3 3 3 5 3 4 4 21 11 5 6 11 7 8 16 23 11 4 3 2 4 7 21 3 2 6 3 2 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 4 4 3 3 3 3 3 4 7 7 5 11 7 17 32 4 4 2 1 3 5 16 28 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 77 77 ddd 1H J 14 27 71 | 75 74 m 2H | 73 73 td 1H J 13 67 | 72 72 td 1H J 12 69 | 46 46 t 2H J 65 | 41 41 q 2H J 66 | 28 27 t 2H J 65 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2[nH]c(C)nc2c1 | ir: 5 3 3 6 10 10 11 7 7 3 2 5 5 3 1 5 6 3 3 6 46 69 28 20 33 9 5 5 4 5 6 4 4 2 2 6 17 5 4 4 4 2 3 5 3 3 4 6 4 2 5 7 7 12 31 20 5 2 3 4 6 7 5 0 38 3 46 16 20 0 5 6 5 9 16 7 2 2 4 7 4 1 4 5 2 2 5 6 3 2 4 4 2 2 4 4 1 4 6 4 2 4 6 6 6 10 60 25 2 3 5 3 2 5 13 47 8 8 9 7 5 4 9 22 12 17 12 9 4 4 6 4 2 4 5 3 11 48 7 2 1 5 6 4 6 60 100 42 5 4 4 2 3 5 18 17 4 5 3 1 3 5 4 3 7 7 3 1 3 5 3 1 3 5 3 1 4 5 3 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 5 3 3 5 4 3 6 9 6 5 4 4 4 2 5 6 5 5 37 39 45 38 8 15 7 9 5 5 3 3 3 4 3 2 4 4 3 4 4 4 2 2 6 12 39 46 22 12 10 4 5 4 2 3 5 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 81 81 d 1H J 20 | 80 80 dd 1H J 21 76 | 77 77 d 1H J 75 | 39 39 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCCCCC1(S(=O)(=O)NC(=O)[C@@]2(NC(=O)OC(C)(C)C)C[C@H]2C(F)F)CC1 | ir: 13 7 2 4 8 6 2 7 9 6 3 4 4 1 0 2 2 1 1 1 2 1 1 6 2 2 2 5 6 5 15 21 16 19 14 11 6 18 11 5 13 3 7 8 6 3 3 13 14 10 10 7 6 1 4 3 3 2 5 2 2 1 2 3 2 2 1 18 25 3 4 4 5 7 8 7 24 8 1 1 2 2 2 1 6 17 18 15 11 4 2 2 2 1 1 2 1 2 10 8 2 1 1 1 3 2 6 3 2 3 2 2 2 6 25 3 3 6 10 15 14 10 4 1 2 2 2 4 3 4 5 6 5 5 11 10 6 11 16 16 3 7 64 100 8 2 2 11 11 55 5 4 7 1 1 2 1 1 1 3 5 1 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 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 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 1 1 0 0 1 0 1 1 1 1 1 1 2 2 1 1 2 2 2 2 3 4 10 9 21 8 4 12 2 5 4 5 2 4 2 3 3 2 1 1 2 2 2 1 2 2 2 3 2 3 6 16 63 33 14 4 3 2 1 1 1 1 0 0 1 1 0 0 1 1 1 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 1 0 0 0 0 0 0 0 0; 1HNMR: 78 78 s 1H | 62 62 d 1H J 33 | 61 61 s 1H | 59 57 m 1H | 51 51 m 1H | 50 49 ddt 1H J 13 24 172 | 21 19 m 5H | 18 16 m 6H | 15 14 m 1H | 14 14 s 10H | 14 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2sc3ccccc3n2c1CO | ir: 0 3 5 3 1 5 7 3 0 2 4 2 1 4 6 2 0 2 3 1 1 4 3 1 1 3 4 3 1 3 3 1 1 3 3 1 2 3 2 0 1 17 19 18 9 4 3 0 2 4 2 1 2 3 2 0 2 4 2 0 3 5 2 0 2 6 2 2 4 4 3 3 8 3 3 4 7 6 3 1 5 4 9 8 16 20 26 34 5 8 4 3 3 5 7 3 5 3 1 5 10 4 1 2 3 2 1 2 3 2 1 2 4 2 0 3 5 5 1 4 4 3 5 6 6 2 1 2 3 4 1 3 3 1 1 5 12 5 7 7 4 2 1 3 3 1 1 4 4 2 1 3 2 1 2 3 4 1 2 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 4 2 2 3 2 2 4 4 3 2 3 6 5 10 14 11 19 100 23 6 2 1 3 4 3 4 5 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3; 1HNMR: 82 81 dd 1H J 17 60 | 80 79 dd 1H J 14 59 | 75 75 m 1H | 74 74 td 1H J 13 63 | 49 49 d 2H J 57 | 37 37 t 1H J 57 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Oc1ccc(C=C(C#N)C(=O)OCCc2ccc(N)cc2)cc1OC(=O)OCC | ir: 25 17 30 22 43 10 9 16 32 9 19 6 2 6 6 7 14 4 8 6 4 3 2 1 2 5 6 5 3 3 3 5 4 3 2 5 4 5 36 20 5 4 4 5 5 3 3 2 3 2 2 2 2 6 9 21 19 9 6 3 2 2 2 2 7 7 2 3 23 19 9 5 2 5 6 10 4 10 10 3 3 4 12 2 1 1 2 5 24 4 3 2 2 2 1 3 2 7 4 11 13 13 4 5 5 50 10 4 1 6 4 11 19 26 6 10 8 17 20 11 5 4 6 5 10 8 5 10 7 6 3 2 2 2 1 1 2 1 1 3 4 0 32 7 4 14 41 93 24 11 15 17 25 8 19 5 100 15 6 1 2 3 8 58 3 5 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 2 2 2 2 2 2 3 3 2 3 2 2 4 12 11 18 19 47 40 11 4 3 3 1 2 1 1 1 1 1 1 1 1 1 2 30 18 2 1 1 1 1 1 1 2 3 5 76 9 4 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 81 80 s 1H | 76 75 d 1H J 18 | 75 74 dd 1H J 18 90 | 74 73 d 1H J 89 | 70 70 dt 2H J 10 79 | 66 66 m 2H | 43 42 m 6H | 38 38 s 2H | 30 29 tt 2H J 9 61 | 13 13 t 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc(CO)cc1CO | ir: 0 1 2 1 0 0 1 0 1 1 1 1 1 1 1 1 1 4 2 1 1 3 2 5 1 2 1 3 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 3 5 7 2 2 4 8 3 2 3 5 3 1 1 2 2 1 1 1 1 2 2 1 1 12 21 8 8 3 3 3 4 5 2 1 9 8 20 12 9 2 4 7 2 2 2 4 4 4 7 6 2 1 1 0 1 0 0 0 0 0 1 0 1 1 1 0 0 0 1 1 1 2 1 2 3 2 1 2 1 3 4 3 6 10 9 7 4 2 1 1 0 0 1 1 2 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 2 2 4 8 2 3 6 18 7 5 4 42 15 4 2 1 1 4 13 5 2 2 2 2 5 46 100 3 3 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 m 1H | 71 71 dq 2H J 10 78 | 47 46 td 4H J 9 59 | 39 39 td 2H J 9 66 | 35 35 t 1H J 59 | 24 24 t 1H J 56 | 15 14 t 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CCN1CCNC(=O)C1c1ccccc1 | ir: 11 15 16 7 5 15 9 9 8 8 5 7 13 3 15 18 9 5 2 7 8 4 7 18 81 33 34 35 18 9 34 23 21 20 28 3 6 6 6 48 73 10 7 8 6 5 4 5 2 2 3 6 5 6 9 4 8 5 8 5 4 4 4 6 3 6 5 8 9 18 20 9 7 6 7 5 4 9 9 3 8 15 40 36 38 95 24 15 26 24 5 5 3 3 5 7 3 5 7 7 3 4 5 7 15 8 7 3 1 3 5 3 1 3 7 3 7 6 11 7 14 8 5 4 4 14 15 13 35 29 11 10 7 7 9 20 14 4 3 4 4 3 8 28 7 6 3 2 4 4 5 22 28 69 24 3 3 3 2 1 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 3 1 0 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 3 2 1 2 3 3 1 2 4 4 2 4 12 16 9 40 100 49 3 4 4 2 2 2 3 2 1 2 2 2 2 2 2 1 2 2 4 3 7 21 35 55 18 9 5 3 2 3 2 1 1 2 2 1 1 3 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 0 1 2 1 0 1 2 1 0; 1HNMR: 74 73 m 5H | 65 65 t 1H J 35 | 47 46 s 1H | 34 33 m 2H | 33 32 ddd 1H J 29 51 125 | 32 31 ddd 1H J 32 51 126 | 29 28 ddd 1H J 54 67 99 | 28 27 m 3H | 27 27 q 4H J 69 | 11 11 t 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOc1ccc(C=O)c(F)c1 | ir: 7 4 3 6 8 8 2 5 7 4 3 11 9 4 4 7 8 4 3 6 6 2 2 5 9 5 10 11 6 2 3 5 9 6 4 7 6 2 3 6 5 2 4 7 7 4 6 6 5 5 7 9 11 100 79 17 5 1 6 20 12 5 6 10 11 14 26 30 65 15 8 6 4 3 5 6 4 4 6 6 3 3 5 5 2 4 7 5 3 7 6 6 5 6 6 5 14 23 27 9 1 3 7 5 0 4 34 55 12 6 7 11 10 7 8 9 9 12 10 12 3 5 6 4 7 9 6 4 3 4 6 3 3 5 6 5 15 14 7 3 3 5 5 3 3 5 6 3 5 15 33 8 27 16 7 32 40 9 5 2 4 16 94 5 4 7 4 1 4 6 4 1 4 6 4 2 4 6 4 2 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 5 5 3 3 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 2 4 6 4 2 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 5 5 3 3 5 5 3 3 5 4 2 3 6 5 5 6 6 5 3 6 8 5 3 4 7 5 4 10 10 15 7 23 46 44 17 7 7 5 3 4 6 4 3 4 5 3 2 4 5 4 3 4 5 3 3 4 5 3 3 5 5 3 3 5 4 3 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 2 3 5 4 2 3 5 4 2 4 5 4 2; 1HNMR: 79 78 dd 1H J 40 84 | 69 68 dd 1H J 23 85 | 68 67 dd 1H J 21 121 | 40 39 t 2H J 54 | 19 18 qt 3H J 54 78 | 12 11 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2cnc(NN)c(F)c2)sn1 | ir: 2 1 2 2 2 2 3 3 10 7 3 5 4 4 9 10 21 19 22 11 25 31 18 4 4 1 2 2 2 1 1 2 4 2 5 8 8 6 17 31 3 3 5 1 2 6 4 0 1 2 2 0 1 5 2 2 11 41 25 16 12 10 15 7 8 5 5 3 10 2 3 3 2 2 1 2 2 2 2 3 14 6 4 3 5 2 3 2 2 3 2 2 2 1 1 1 3 53 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 4 6 4 2 1 1 2 9 13 3 1 4 43 33 16 5 5 1 0 12 53 15 6 5 2 2 1 0 0 2 3 0 7 48 2 1 1 1 2 2 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 2 3 4 3 6 3 4 1 1 1 1 0 1 1 0 0 1 5 50 100 5 2 1 1 3 4 17 12 49 13 3 1 4 1 1 0 1 1 1 1 1 1 1 0 1 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 d 1H J 17 | 78 77 dd 1H J 17 121 | 76 76 dt 1H J 37 45 | 70 70 s 1H | 50 50 d 2H J 37 | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(=O)N(CCCN2CCCC2C)CC(C)=Cc2ccccc2)cc(OC)c1OC | ir: 3 2 1 3 1 5 9 4 0 3 4 4 3 4 3 5 3 6 5 3 2 3 2 1 1 4 3 8 5 7 3 10 11 28 4 3 2 7 3 14 52 38 39 23 3 9 12 1 2 3 5 2 2 4 3 5 2 11 6 1 5 3 10 23 11 6 19 73 26 7 30 18 17 6 18 7 5 15 6 10 7 15 11 6 9 6 14 7 5 3 2 3 4 4 4 4 4 4 4 6 2 9 24 9 9 2 3 4 3 11 9 17 11 4 9 6 4 4 7 8 5 4 6 17 8 14 24 13 32 8 7 14 12 19 10 15 11 3 2 4 8 14 40 15 4 5 12 100 10 3 2 6 2 1 4 1 2 3 1 1 1 1 22 2 1 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 1 1 3 4 3 4 4 3 2 2 2 6 10 65 23 40 70 21 36 19 5 3 4 2 0 2 2 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 5H | 71 70 s 2H | 64 64 h 1H J 14 | 40 39 d 2H J 13 | 39 38 d 7H J 137 | 33 32 t 2H J 64 | 29 28 m 1H | 27 25 m 3H | 25 25 dt 1H J 68 121 | 19 17 m 6H | 17 16 m 3H | 16 15 m 1H | 11 10 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(-c2ccc(-c3cccc4c3CC[C@H]4N)s2)cc1C#N | ir: 22 16 11 8 5 7 14 6 6 8 6 8 4 8 10 6 1 4 6 4 2 5 12 5 1 3 6 6 3 6 6 1 5 8 52 29 11 5 6 7 15 8 21 12 11 18 23 68 15 16 23 6 15 23 52 24 72 39 21 50 11 12 9 2 32 16 12 22 66 61 11 16 48 7 27 20 12 37 11 38 57 37 10 9 56 33 15 17 9 19 10 26 8 7 1 2 4 5 6 3 5 6 2 4 4 4 5 6 8 8 4 5 7 6 8 10 21 19 21 29 12 11 10 19 18 20 20 18 22 21 56 90 66 56 9 20 28 14 6 8 17 69 4 6 4 2 4 5 4 19 42 11 45 23 2 4 11 3 4 3 3 3 2 4 3 2 3 4 2 1 2 4 3 1 3 4 2 2 3 3 3 4 28 4 1 0 2 4 2 1 2 3 1 1 2 4 1 1 3 3 1 2 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 2 1 2 4 2 1 2 4 2 0 2 3 2 0 2 3 2 1 2 4 2 1 3 3 2 1 3 3 2 1 2 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 4 3 6 4 2 3 5 4 5 4 7 5 3 7 8 13 23 100 22 30 97 39 29 10 7 7 7 7 1 6 5 11 18 37 66 58 60 32 26 25 15 12 74 19 6 6 4 3 2 4 3 2 1 3 3 1 2 3 2 1 2 3 2 1 2 3 3 1 3 3 3 1 2 4 2 1 2 4 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 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 80 80 d 1H J 22 | 79 78 dd 1H J 21 81 | 77 76 dd 1H J 14 71 | 73 73 m 3H | 73 72 ddd 1H J 7 15 79 | 70 70 d 1H J 81 | 47 46 hept 1H J 57 | 40 40 tddd 1H J 7 18 44 62 | 32 31 ddd 1H J 56 74 163 | 30 29 dddd 1H J 17 56 73 161 | 27 27 d 2H J 57 | 23 22 dddd 1H J 26 57 75 139 | 21 20 dddd 1H J 44 56 75 139 | 14 13 d 6H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCC(C)C1c1ccc(NC(=O)c2ccccn2)cc1F | ir: 2 3 6 8 9 5 10 6 2 2 3 2 1 3 3 2 3 3 8 9 11 15 17 5 19 9 5 8 11 2 3 3 3 3 18 10 13 12 26 10 7 10 6 0 21 15 11 9 9 6 3 2 14 25 44 57 11 8 4 0 3 5 3 5 12 7 6 4 8 19 9 4 3 4 2 3 4 5 2 17 5 4 3 1 3 4 2 2 4 3 8 5 5 5 4 10 6 5 2 8 9 7 10 7 6 43 5 6 7 7 3 4 5 5 5 6 5 5 4 7 11 6 3 4 5 4 2 8 9 7 100 43 9 12 5 18 35 4 2 4 4 3 5 5 8 11 16 29 9 3 8 82 11 9 20 8 5 0 21 0 2 3 3 11 5 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 1 1 2 3 1 1 3 2 2 2 3 3 2 2 3 2 2 2 4 4 2 2 4 4 2 3 5 3 3 5 9 4 7 16 13 23 37 29 15 9 11 4 4 4 4 4 3 2 1 2 3 2 2 5 6 3 3 4 8 17 25 25 18 4 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 98 97 s 1H | 87 86 dd 1H J 17 42 | 83 83 dd 1H J 13 77 | 80 79 td 1H J 16 75 | 76 76 dd 1H J 22 80 | 74 74 ddd 1H J 13 42 73 | 74 73 m 2H | 48 47 dddd 1H J 15 24 38 60 | 37 36 ddd 1H J 49 68 117 | 36 35 ddd 1H J 49 69 119 | 25 24 pt 1H J 42 60 | 21 21 s 2H | 20 19 dddd 1H J 43 50 70 121 | 17 17 m 1H | 10 9 dd 3H J 15 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C1CCC(O)CC1 | ir: 7 10 2 3 3 3 1 5 6 1 1 2 3 2 1 1 3 1 0 1 3 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 2 0 3 2 1 0 1 2 6 2 2 4 3 1 2 4 2 10 20 10 1 2 5 11 16 12 3 2 2 3 3 5 3 4 3 4 4 3 4 7 7 22 17 58 35 21 17 11 8 10 9 7 3 3 3 2 1 2 2 1 3 4 4 5 2 3 4 4 5 12 6 3 2 3 6 4 1 5 6 5 3 3 1 6 7 3 6 5 2 3 2 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 2 9 7 6 8 10 8 14 13 16 11 16 8 6 18 25 10 8 6 5 5 6 10 29 42 62 100 71 16 25 16 5 4 5 6 5 4 4 8 4 6 5 9 16 3 8 6 7 6 7 6 3 6 4 2 1 1 2 2 1 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 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; 1HNMR: 40 40 h 1H J 47 | 28 28 d 1H J 46 | 16 15 m 4H | 14 13 m 5H | 11 10 ttdt 1H J 15 29 57 73 | 9 8 d 9H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCC1Cc2sccc2C(O)C1 | ir: 5 5 13 3 3 4 4 4 7 5 4 2 3 2 3 2 1 2 2 2 1 1 3 2 1 2 5 5 2 7 2 1 0 2 1 1 1 3 4 3 1 3 5 12 9 16 4 3 3 3 1 1 6 3 1 1 1 1 1 0 3 5 4 3 5 2 2 2 2 4 2 2 6 3 11 2 6 4 4 6 4 9 4 15 50 39 38 85 29 44 14 7 4 11 11 4 2 3 3 7 7 3 0 1 3 2 1 2 4 3 3 3 4 2 0 1 2 2 3 5 3 2 2 2 3 1 1 3 2 3 4 6 16 5 14 1 1 0 0 1 1 0 0 3 1 1 0 1 1 0 0 3 2 0 0 1 1 1 0 1 1 1 1 2 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 2 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 1 1 1 1 1 0 1 1 1 1 2 1 1 2 2 2 3 1 4 2 2 5 3 4 4 3 4 3 2 7 6 6 6 8 3 4 5 6 18 32 8 9 5 28 100 51 15 3 2 3 3 3 1 2 2 2 1 2 2 2 2 2 2 1 1 3 2 4 2 2 2 3 2 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 73 d 1H J 57 | 68 67 m 1H | 49 49 m 1H | 44 43 d 1H J 48 | 38 38 ddd 1H J 43 52 114 | 36 35 ddd 1H J 44 53 115 | 35 34 t 1H J 52 | 30 30 dd 1H J 59 150 | 28 27 dd 1H J 59 152 | 25 24 m 1H | 22 22 ddd 1H J 60 75 137 | 20 19 ddd 1H J 62 77 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(Oc1ccc(F)c(C(F)(F)F)c1)c1ccc(Cl)cc1 | ir: 5 4 3 2 3 11 7 12 3 2 5 1 1 2 3 1 1 3 2 1 1 1 4 5 2 6 6 2 1 1 1 9 3 11 7 7 17 4 2 2 2 1 3 3 1 1 1 1 1 1 1 6 8 13 30 28 7 6 1 0 1 1 1 0 3 8 2 7 6 8 3 0 5 13 11 11 2 3 1 0 1 1 0 1 2 1 6 4 3 2 2 8 3 14 6 2 2 3 12 26 29 11 7 16 43 2 2 1 8 8 2 1 3 1 3 6 11 9 18 18 10 3 2 2 3 5 4 3 2 1 1 1 1 1 1 1 1 1 2 2 1 14 39 17 7 31 17 37 10 74 3 3 16 6 3 2 1 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 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 2 4 4 1 6 11 48 100 28 12 8 5 2 2 3 2 1 1 1 1 1 1 1 1 0 1 0 1 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 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 75 74 m 2H | 74 73 m 2H | 73 73 ddq 1H J 9 19 30 | 73 72 dd 1H J 77 102 | 71 70 ddd 1H J 22 37 77 | 58 57 d 1H J 9 | 38 38 s 2H | 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](C(C)=O)C1 | ir: 23 13 4 13 27 20 14 34 26 16 12 17 20 12 12 19 26 25 11 23 31 22 13 38 25 14 7 19 28 16 8 17 15 3 6 16 13 3 8 17 16 4 8 20 15 3 8 22 12 0 9 20 12 2 10 20 10 4 10 26 11 6 16 30 20 7 19 28 17 24 34 24 15 11 16 27 10 5 15 16 5 4 14 16 4 5 16 16 6 12 31 21 7 9 22 15 4 14 29 18 9 20 28 37 49 59 91 95 48 57 53 23 12 27 33 21 9 15 33 38 14 44 31 23 10 21 27 16 11 24 24 26 33 37 68 10 18 20 23 20 29 34 51 86 75 100 36 14 8 15 12 4 6 15 12 3 7 16 11 2 7 17 10 1 8 16 10 1 8 17 9 0 9 17 9 1 10 17 8 1 10 16 7 2 11 15 7 3 11 15 6 3 12 14 5 4 13 14 5 4 13 13 4 5 14 12 4 6 14 12 3 6 15 11 2 7 16 11 2 8 16 10 1 8 16 9 1 9 17 9 1 10 16 8 1 10 16 8 3 11 16 7 3 11 14 7 3 12 14 6 4 12 14 6 5 13 14 5 5 13 12 4 6 14 13 4 7 17 14 14 12 18 16 7 26 33 20 28 21 24 42 31 42 64 25 38 21 20 11 5 12 17 9 4 10 15 8 3 10 14 7 4 11 14 7 5 12 13 6 5 12 13 6 5 12 12 5 6 13 12 5 6 13 11 4 7 14 11 4 7 14 10 3 8 15 10 3 8 15 9 2 9 15 9 2 9 15 8 3 10 14 8 3 10 14 7 4 11 13 7 4 11 13 6 5 11 13 6 5 12 12 6 6 12 12 5 6 13 11 5 7 13 11 4 7 13 10 4 8 14 10 4 8 14 9 3 9 15 9 3; 1HNMR: 37 36 s 2H | 29 28 dtdd 1H J 22 45 60 75 | 26 25 tdd 1H J 32 60 73 | 22 21 m 4H | 20 19 m 1H | 20 19 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC[C@@H](O)c1ccccn1 | ir: 5 5 7 5 9 11 7 8 6 6 7 11 24 22 29 13 6 11 8 6 4 2 1 8 10 8 8 10 9 3 2 4 3 3 2 3 3 21 6 10 20 7 3 9 7 1 10 12 9 11 42 17 5 18 26 32 9 9 19 9 6 2 3 3 8 4 4 4 4 2 3 4 4 5 7 13 10 4 5 6 9 7 8 9 16 30 19 24 20 13 11 7 3 2 4 3 1 2 2 2 0 1 2 2 0 1 3 2 0 3 11 21 25 15 15 12 2 3 6 2 2 2 2 1 1 2 2 1 1 2 4 6 2 7 10 8 10 7 7 4 2 2 2 1 1 2 3 1 3 4 4 2 2 6 6 14 27 19 5 3 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 1 2 2 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 2 2 1 1 1 2 1 0 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 2 1 2 2 2 2 2 3 2 5 18 20 21 27 3 3 12 53 16 41 28 6 2 3 1 1 2 4 3 49 100 80 51 3 3 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 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 87 86 dd 1H J 17 44 | 78 78 ddd 1H J 16 71 79 | 76 76 ddd 1H J 15 44 71 | 75 74 ddd 1H J 7 14 78 | 49 49 m 1H | 44 44 tq 1H J 47 70 | 40 39 d 1H J 49 | 31 30 ddd 1H J 44 71 148 | 28 27 ddd 1H J 43 70 148 | 25 24 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCc1ccc(Cl)c(C(=O)O)c1 | ir: 3 3 3 2 2 1 2 4 1 2 2 3 3 5 3 3 4 7 13 6 13 19 4 4 5 4 17 10 1 3 2 1 1 2 2 2 2 3 3 2 1 1 1 1 1 1 1 1 1 2 3 3 4 5 2 2 2 2 1 1 1 2 2 1 1 1 1 4 5 2 1 1 2 1 2 3 6 11 11 20 3 2 3 2 2 1 2 2 2 2 1 1 1 1 3 3 18 2 2 3 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 5 4 5 4 6 3 3 2 2 6 4 3 3 3 1 2 2 2 1 1 1 2 2 1 3 7 32 6 5 4 5 8 7 5 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 1 2 1 1 1 2 1 1 2 2 2 3 5 3 4 5 10 3 2 0 2 4 1 5 100 22 18 5 1 0 2 2 1 1 1 2 2 3 3 14 5 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; 1HNMR: 79 78 dt 1H J 9 20 | 74 74 ddt 1H J 9 19 81 | 74 73 d 1H J 81 | 59 59 t 1H J 56 | 45 44 dt 2H J 9 57 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1[C@H]2CCC[C@H]2N(C(=O)CBr)c2ccccc2N1Cc1ccccc1F | ir: 1 1 1 1 3 7 3 1 2 4 4 2 4 2 7 6 2 2 1 1 4 2 4 3 4 1 6 3 1 2 2 1 1 2 2 1 3 5 9 3 6 36 56 61 16 6 4 5 2 5 5 1 4 2 3 1 1 1 1 2 1 1 1 0 1 1 1 0 1 4 1 2 6 1 2 3 5 1 2 2 1 1 1 3 4 4 1 1 1 8 3 3 3 1 1 1 1 1 2 2 5 3 2 2 3 3 2 2 4 12 3 12 12 10 5 7 4 4 2 2 3 7 3 1 3 5 9 5 4 6 2 2 4 19 16 9 6 53 3 2 3 2 7 13 7 5 5 54 5 100 7 3 1 1 2 8 1 1 2 1 3 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 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 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 3 4 3 3 3 2 3 4 4 7 16 8 13 29 34 19 6 7 2 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 75 74 dddt 1H J 8 18 35 91 | 74 73 m 2H | 73 73 dddd 1H J 18 40 79 86 | 73 72 m 2H | 72 71 m 2H | 54 53 m 2H | 42 42 m 1H | 40 39 d 2H J 66 | 32 31 dddd 1H J 18 38 58 68 | 21 20 m 2H | 19 18 m 1H | 18 17 m 2H | 18 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(Cl)nc1F | ir: 2 5 4 3 3 5 4 14 25 16 6 7 18 27 33 24 4 8 18 5 6 25 6 4 4 4 7 4 4 4 6 2 3 4 6 5 12 7 10 12 4 7 3 2 3 4 4 3 3 4 6 3 7 14 8 12 4 4 4 3 3 4 6 9 3 5 5 5 14 4 4 4 6 4 6 4 4 4 4 3 3 3 6 3 4 11 3 5 8 6 3 3 5 5 3 5 4 3 2 17 4 4 4 3 3 6 4 14 5 5 3 6 7 11 44 12 22 4 6 4 5 11 25 5 14 6 7 6 6 7 43 15 3 6 3 4 4 3 3 4 4 3 5 4 26 9 4 4 5 5 5 7 19 9 9 6 7 2 15 4 3 1 3 5 9 0 3 15 100 16 6 1 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 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 4 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 4 4 4 5 3 3 3 3 4 7 9 6 10 19 15 3 5 12 35 25 3 0 4 5 3 2 4 7 83 17 5 5 3 2 4 4 2 3 4 3 3 2 3 3 3 3 4 4 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 84 83 ddd 1H J 20 38 51 | 79 78 ddd 1H J 22 38 88 | 75 75 t 1H J 21 | 75 74 dd 1H J 51 86 | 74 74 s 1H | 73 73 dt 1H J 21 75 | 71 70 d 1H J 74 | 68 67 s 2H | 33 33 s 3H | 29 29 d 1H J 157 | 28 28 d 1H J 157 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=NC=C(c2ccc3c(c2)NC(=O)CO3)C(c2ccccc2)S1 | ir: 3 6 8 11 20 22 26 12 3 3 3 4 9 29 8 5 2 2 8 12 3 3 4 3 3 2 6 10 24 40 69 90 34 12 9 6 6 4 25 61 2 4 4 10 2 2 2 1 4 6 15 3 18 32 33 5 7 1 1 4 5 2 1 3 5 10 21 100 44 18 10 5 3 2 1 3 1 1 8 6 1 1 3 23 7 4 2 7 19 3 3 1 3 4 4 3 8 12 5 6 5 27 4 1 3 3 9 1 3 1 3 5 11 4 9 7 16 3 6 3 9 9 9 5 4 6 17 4 5 6 3 5 37 7 4 23 5 2 21 55 3 3 6 17 29 15 6 2 1 10 66 25 31 18 20 14 20 19 23 5 1 1 1 4 16 2 2 2 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 2 3 1 1 1 2 4 4 2 3 3 10 3 8 20 8 13 22 41 59 28 4 2 2 2 1 3 2 1 1 1 1 1 1 1 1 1 1 3 14 24 16 32 34 14 10 5 4 3 1 1 2 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 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 92 92 s 1H | 81 80 d 1H J 18 | 78 78 d 1H J 21 | 74 73 m 6H | 73 72 dd 1H J 22 84 | 70 70 d 1H J 84 | 52 52 d 1H J 18 | 46 46 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ccc(Oc2ccccc2OCC(=O)O)c(Cl)c1 | ir: 2 2 2 2 3 3 3 4 5 9 8 4 4 4 4 3 5 8 7 5 7 22 14 8 5 4 3 2 2 2 2 2 2 3 4 3 8 3 3 3 4 10 8 20 5 2 2 5 2 2 2 3 4 3 3 32 4 5 2 3 2 3 2 3 3 7 13 5 4 4 4 3 2 5 8 3 5 6 12 14 18 16 14 7 8 17 7 11 4 3 2 2 3 3 2 3 4 14 4 3 5 3 2 2 6 5 2 3 4 2 2 2 2 2 2 2 3 3 3 4 5 17 5 17 3 4 6 5 4 4 3 3 3 2 2 2 3 11 3 3 4 4 11 9 16 7 5 2 19 5 5 3 2 2 2 2 2 2 2 3 3 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 2 2 2 2 2 2 2 3 2 3 2 11 16 4 6 12 34 33 5 3 4 3 0 7 13 100 83 8 1 4 4 2 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2; 1HNMR: 78 77 m 2H | 71 71 d 1H J 89 | 70 70 td 1H J 15 76 | 70 69 m 3H | 46 46 s 2H | 33 33 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)COc1ccc(F)cc1Oc1ccc(N)cc1Cl | ir: 17 5 9 2 2 2 1 1 3 2 2 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 2 3 5 5 1 1 1 1 1 0 2 2 1 0 4 17 5 2 1 1 1 0 1 1 0 0 1 2 5 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 2 1 1 0 2 1 1 0 1 2 3 1 1 1 1 0 1 1 1 0 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 0 0 1 1 0 1 1 2 3 3 3 1 0 1 8 1 1 3 1 3 9 20 3 2 0 1 3 6 15 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 2 7 5 3 3 22 10 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 5 7 2 0 0 1 1 0 0 2 2 2 100 32 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 69 68 m 2H | 68 66 m 4H | 66 65 dd 1H J 22 86 | 47 47 s 2H | 36 36 s 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOP(=O)(Cc1cc(C(C)(C)C)no1)OCC | ir: 4 8 6 2 3 3 4 6 6 4 2 4 9 13 17 18 0 3 5 6 12 3 2 2 2 2 3 2 2 2 3 3 6 6 3 3 2 3 7 15 17 4 3 3 6 19 6 64 9 3 3 3 2 3 2 3 4 5 8 8 4 4 4 2 3 39 16 18 12 8 23 18 72 100 95 21 17 56 12 11 29 30 6 4 2 1 2 2 1 1 3 2 2 2 17 11 17 8 1 3 4 5 16 11 2 2 3 2 2 3 3 3 7 9 12 14 5 26 8 21 7 7 6 3 7 7 13 22 23 21 15 15 6 3 1 2 2 2 5 68 2 2 2 2 1 3 2 1 2 2 1 2 4 8 7 67 45 14 4 3 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 4 3 4 7 7 8 3 5 2 5 8 8 13 12 7 7 13 58 19 6 12 77 37 5 6 4 4 4 4 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 65 64 t 1H J 9 | 43 42 dq 4H J 72 84 | 38 38 dd 2H J 9 119 | 14 13 td 7H J 7 73 | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc2c(c1)CCC(C)(C)O2 | ir: 17 19 20 4 2 36 8 16 0 4 11 1 1 4 3 2 2 6 6 13 6 2 2 13 3 1 1 0 7 1 1 1 1 5 12 5 3 2 2 1 1 4 3 0 0 1 1 0 1 2 1 0 1 2 6 17 3 3 1 2 1 3 4 1 2 2 2 1 4 23 2 1 6 3 3 3 1 1 1 7 4 1 1 1 1 1 1 4 18 7 4 4 24 100 1 0 2 2 2 2 2 1 0 2 9 1 0 1 1 2 3 3 7 12 5 10 12 52 11 5 1 3 9 9 11 4 4 8 9 44 15 8 2 1 2 2 1 1 1 2 1 4 36 37 6 20 1 1 2 7 11 26 31 4 3 1 4 0 0 1 1 0 2 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 6 1 2 4 2 5 4 1 3 3 4 4 4 32 48 12 59 63 38 13 2 1 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 78 m 2H | 69 69 d 1H J 77 | 44 44 q 2H J 64 | 29 28 ddd 2H J 9 54 73 | 19 18 m 2H | 14 14 t 3H J 64 | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1sc2cnc(S(C)(=O)=O)nc2c1-c1ccc(C)nc1OC | ir: 3 5 5 11 3 6 7 3 3 4 5 7 4 4 5 3 3 4 9 6 4 4 4 3 2 4 5 3 4 4 4 3 3 5 6 4 6 21 12 10 5 6 6 5 3 8 5 6 3 3 3 5 7 6 3 2 4 8 4 5 3 4 3 3 4 4 5 8 7 5 3 3 3 3 3 3 4 4 3 5 5 4 2 9 24 0 11 6 8 5 4 4 11 3 3 3 3 3 3 3 3 3 5 10 17 11 5 3 3 3 3 3 3 3 3 3 3 5 12 4 5 7 3 3 4 8 5 5 3 3 4 9 4 3 3 4 3 10 5 4 20 2 3 100 5 6 6 5 11 26 4 12 7 4 3 7 5 3 3 3 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 7 9 5 5 14 6 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 92 92 s 1H | 80 79 d 1H J 79 | 72 72 dq 1H J 8 81 | 40 40 s 3H | 39 39 s 3H | 32 32 s 3H | 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. |
CCC1=NS(=O)(=O)c2cnccc2N1 | ir: 35 19 7 34 40 25 17 17 31 21 40 23 41 29 28 30 38 27 6 24 24 9 8 17 20 8 6 20 21 9 6 18 17 4 13 80 83 17 11 25 20 5 13 27 67 83 43 35 22 14 17 26 31 34 100 78 29 9 14 26 16 7 18 23 11 2 15 23 12 5 17 22 15 17 28 98 96 8 18 21 9 8 67 69 53 12 26 30 10 6 19 17 3 8 21 17 4 38 62 34 11 10 23 16 3 10 20 13 3 11 20 21 87 36 33 18 0 16 33 14 2 17 33 16 14 29 22 10 5 15 21 11 6 17 23 8 5 16 19 7 5 19 19 32 26 22 18 4 8 20 31 57 20 22 17 5 10 20 16 8 56 66 16 5 12 24 12 1 11 23 12 1 12 22 11 1 12 21 10 2 13 20 9 3 14 19 9 4 15 19 8 4 15 18 7 5 16 17 6 6 17 16 6 7 18 16 5 7 18 15 4 8 19 14 3 9 20 13 3 10 20 13 2 11 21 12 1 11 22 11 2 12 21 11 2 13 20 10 3 13 19 9 4 14 18 9 5 15 17 8 5 15 17 7 6 16 16 6 7 17 16 6 7 17 15 6 8 18 15 5 10 20 16 5 11 19 15 5 13 24 17 8 16 36 20 9 21 48 20 3 13 21 10 4 13 19 10 4 15 19 9 5 14 18 8 6 16 23 15 14 19 38 40 31 18 17 8 8 17 15 6 8 17 14 5 9 18 14 5 9 18 13 4 10 19 12 4 11 19 12 3 11 20 11 3 12 19 11 4 12 18 10 5 13 18 9 5 14 17 9 6 14 17 9 6 15 16 8 7 15 15 7 8 16 15 7 8 16 14 6 9 17 14 6 9 17 13 5 10 18 13 5 10 18 12 4 11 18 11 4; 1HNMR: 96 96 s 1H | 90 90 d 1H J 12 | 86 85 dd 1H J 14 41 | 72 72 d 1H J 41 | 28 27 q 2H J 66 | 12 11 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCc1cc(C(C)=O)c(O)cc1OCCCCC(=O)O | ir: 1 1 1 1 1 1 1 0 0 1 1 1 1 1 2 1 1 1 2 4 1 4 6 3 3 1 1 1 1 1 0 0 0 0 1 0 0 2 1 1 1 2 0 1 1 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 1 2 3 3 1 1 2 1 2 1 1 1 5 6 5 6 3 4 1 1 2 4 2 1 0 1 1 0 0 0 1 1 0 1 0 1 1 1 0 0 1 0 1 1 1 2 1 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 2 2 2 1 1 1 1 1 5 1 2 1 0 0 1 1 0 2 1 4 2 0 0 0 1 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 1 0 1 1 1 1 1 1 0 1 1 1 1 2 3 2 1 2 2 1 0 1 1 1 0 4 100 11 7 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 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; 1HNMR: 77 77 t 1H J 9 | 65 65 s 1H | 59 58 ddt 1H J 66 101 167 | 51 50 m 1H | 50 49 m 1H | 41 40 t 2H J 60 | 34 33 m 2H | 26 26 s 3H | 24 23 t 2H J 88 | 18 17 ttd 2H J 9 60 71 | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(SC(F)(C(F)(F)F)C(F)(F)F)c1 | ir: 20 8 8 5 5 35 3 17 1 2 3 3 0 2 3 8 5 2 6 1 8 1 1 1 0 1 1 1 4 4 36 69 9 2 1 1 1 1 1 1 1 1 1 0 1 2 11 34 5 3 4 16 18 19 2 1 1 1 1 2 4 22 2 2 1 1 4 13 10 4 1 2 1 1 1 15 4 4 1 4 3 3 4 9 72 4 1 2 2 15 3 1 1 1 1 1 2 27 1 4 1 1 1 1 0 2 39 4 3 1 7 13 67 44 8 27 14 17 2 5 7 9 5 6 32 6 2 3 3 1 1 1 1 1 0 1 1 1 1 14 8 3 1 3 7 100 18 2 2 1 2 2 2 1 1 1 1 0 1 1 1 2 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 3 6 28 58 61 25 3 1 1 2 1 1 2 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 80 t 1H J 21 | 79 79 ddd 1H J 12 21 77 | 76 75 ddd 1H J 12 22 64 | 75 74 dd 1H J 63 77 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccccc1F | ir: 3 2 1 4 2 3 0 1 1 1 0 1 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 1 1 0 1 1 2 1 2 2 3 8 12 32 42 11 4 1 3 4 1 1 3 1 1 1 1 1 0 0 1 1 0 0 2 5 10 2 1 1 1 4 1 0 1 1 1 2 2 0 0 0 1 1 1 1 1 1 1 1 1 11 4 3 3 1 1 3 2 4 4 3 6 10 5 2 1 1 1 1 0 1 1 2 0 3 6 2 2 3 3 7 6 3 2 2 3 1 3 2 2 2 2 1 1 1 2 3 20 22 3 2 5 10 13 8 16 13 7 6 21 13 1 2 1 1 1 1 0 0 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 2 1 1 1 1 3 15 9 3 4 100 26 13 2 1 1 1 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 dtt 3H J 14 31 43 | 73 72 m 1H | 37 36 dd 2H J 7 32 | 37 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C=C1CCN(C(=O)OCc2ccccc2)CC1 | ir: 7 7 9 10 100 32 12 4 4 4 5 8 8 2 3 9 2 3 3 2 2 2 2 1 1 1 1 2 2 3 11 6 4 2 3 2 1 2 10 11 36 10 3 1 1 2 1 1 1 1 1 0 1 1 1 2 4 2 2 1 3 3 2 1 3 4 3 7 7 6 4 2 2 2 16 13 13 4 11 2 1 1 1 1 2 3 0 0 10 4 4 3 1 1 2 1 8 9 14 3 4 3 4 4 11 7 4 1 1 2 2 6 2 4 5 7 8 8 13 6 3 9 6 3 4 3 3 2 1 3 2 2 6 9 17 21 5 3 3 1 1 4 18 14 2 6 34 6 2 5 5 19 4 2 1 1 1 0 2 6 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 4 3 4 2 2 4 2 3 4 17 9 17 33 16 5 3 2 2 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 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 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 5H | 57 56 p 1H J 9 | 52 51 s 2H | 37 37 s 2H | 36 36 ddd 2H J 40 59 115 | 35 34 ddd 2H J 39 59 115 | 27 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C#N)cc2ccccc2c1COCC(c1ccc(F)c(Cl)c1)N1CCNCC1 | ir: 4 2 1 2 5 2 0 1 3 2 0 2 2 1 4 5 3 2 2 3 3 1 1 2 5 1 1 4 3 2 1 2 2 1 3 3 3 1 1 3 2 4 9 26 3 1 1 2 2 6 3 5 3 3 28 28 19 5 4 9 8 2 4 13 6 3 8 13 5 8 4 4 8 2 4 5 7 2 2 2 2 3 9 19 4 3 2 6 1 6 4 2 2 2 3 4 6 4 3 5 3 2 2 2 2 2 8 15 27 48 16 13 4 4 4 5 8 7 5 2 1 3 3 3 1 3 6 2 5 7 6 2 1 2 4 2 6 4 3 3 1 2 2 1 1 2 3 3 16 15 3 4 2 6 3 6 1 2 6 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 8 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 1 0 3 3 3 1 1 3 2 1 2 6 4 1 9 36 16 5 2 2 2 2 1 2 1 1 1 2 1 2 3 4 4 6 66 100 18 3 3 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 82 81 d 1H J 24 | 79 79 m 2H | 76 75 td 1H J 15 75 | 75 74 m 2H | 72 72 m 1H | 72 71 dd 1H J 83 99 | 50 50 s 1H | 50 49 d 1H J 145 | 41 40 m 1H | 39 39 s 2H | 38 38 dd 1H J 55 110 | 37 36 dd 1H J 55 110 | 31 30 ddd 2H J 29 51 125 | 30 28 m 7H | 24 23 p 1H J 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C2=C(c3ccccc3)C=CC(N)(Br)C2)cc1 | ir: 1 0 0 1 3 1 1 1 1 1 0 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 5 1 7 2 2 4 2 1 4 4 3 16 2 4 2 3 2 1 1 1 1 23 3 2 10 2 1 1 3 7 2 3 34 1 46 8 7 2 4 9 3 1 1 1 1 1 1 2 1 1 1 1 1 1 3 1 1 1 6 2 2 1 2 5 1 2 5 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 2 1 4 4 4 5 8 17 16 11 4 4 6 3 3 12 13 3 1 1 10 2 0 7 1 1 2 1 2 4 1 1 1 2 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 3 3 20 17 16 7 1 1 1 1 1 1 1 2 2 2 9 10 13 10 8 5 7 4 2 37 100 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 0 0 0 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 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; 1HNMR: 76 75 m 2H | 74 74 m 3H | 73 73 m 3H | 70 70 m 2H | 61 61 dt 1H J 9 93 | 31 30 dt 1H J 10 178 | 30 29 s 2H | 28 27 dt 1H J 10 180 | 23 23 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2c(Cl)cc(C(=O)O)cc2OC(F)(F)F)CC1 | ir: 8 5 6 4 12 13 2 4 12 13 4 10 18 15 6 14 7 11 9 11 20 5 100 7 0 6 8 2 4 5 6 3 3 5 5 4 4 5 6 2 4 5 6 3 3 4 3 2 3 7 5 2 3 4 3 2 5 5 4 2 3 4 4 4 4 5 5 14 15 6 5 4 3 4 3 5 8 30 39 8 4 4 4 6 12 15 8 9 7 5 3 4 3 4 5 7 5 39 30 22 11 23 8 14 20 12 3 4 4 3 2 4 6 6 3 4 4 6 15 7 7 6 6 5 6 13 10 5 7 6 5 10 4 4 3 6 9 3 3 4 4 3 8 27 11 12 42 8 4 2 9 11 5 3 3 2 3 2 2 3 2 2 2 5 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 4 3 3 3 3 3 4 4 3 2 3 4 4 3 7 8 5 13 16 5 3 2 2 3 2 2 4 43 5 3 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 78 78 d 1H J 22 | 76 76 d 1H J 22 | 37 36 m 5H | 34 33 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1sc(C#N)cc1S(=O)(=O)c1cccc(Br)c1 | ir: 4 3 5 4 9 3 3 4 18 54 20 5 8 3 2 44 2 4 3 3 3 4 7 12 21 4 5 7 6 11 15 100 7 4 3 4 4 2 4 6 3 1 2 4 4 2 10 10 6 2 3 27 4 2 3 4 2 2 4 5 3 2 4 15 5 68 10 4 5 6 3 2 2 2 3 3 12 8 5 3 4 18 17 68 17 27 10 3 3 3 3 4 3 25 4 4 2 3 10 24 3 2 3 3 2 3 2 5 13 6 9 5 2 4 12 32 4 11 5 8 6 4 4 49 0 5 5 2 2 3 4 2 2 4 3 15 1 5 11 57 7 2 3 3 2 5 3 2 2 3 3 3 7 6 5 1 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 4 10 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 2 3 4 2 3 3 4 2 3 4 4 2 4 8 15 21 33 40 27 14 5 7 3 3 3 8 3 3 2 3 2 2 3 3 2 2 3 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 80 79 m 2H | 79 79 s 1H | 76 76 ddd 1H J 12 21 79 | 75 75 t 1H J 80 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2(C(=O)Nc3ccc(C)c(-c4ccc[nH]c4=O)n3)CC2)cc1 | ir: 1 1 1 1 2 1 2 6 1 1 3 3 3 3 1 1 1 3 2 1 1 1 2 2 1 1 1 1 3 1 2 2 13 3 2 5 15 30 5 17 13 12 13 37 16 2 4 6 9 4 3 6 21 15 82 20 6 2 1 4 2 1 2 3 2 5 3 9 3 6 6 6 2 1 2 1 1 1 1 1 2 2 3 1 2 1 1 3 5 5 3 3 1 4 2 1 1 1 1 1 1 5 1 1 1 1 1 3 2 1 1 3 2 1 1 1 1 2 4 2 1 4 1 1 1 3 3 9 2 1 1 1 1 1 1 1 1 1 8 2 8 14 2 3 2 25 9 13 64 100 92 16 20 6 2 7 5 2 2 22 7 38 5 2 1 0 1 1 0 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 1 0 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 1 1 2 3 3 4 4 4 10 24 14 19 16 6 4 1 2 1 1 1 2 1 1 1 1 1 1 1 3 3 4 2 6 57 21 24 10 4 1 2 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 85 85 dd 1H J 13 81 | 79 79 td 1H J 13 66 | 74 74 dq 1H J 10 81 | 72 72 m 3H | 69 68 m 2H | 68 68 dd 1H J 68 81 | 38 38 s 3H | 25 24 d 3H J 10 | 16 16 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCC(=O)C(=O)O | ir: 1 1 1 0 1 1 1 1 2 1 2 3 7 13 17 28 24 20 14 36 26 22 21 7 5 5 4 2 1 2 1 1 0 0 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 0 0 1 0 0 0 0 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 2 4 3 9 7 8 20 18 12 9 6 25 20 7 4 1 1 1 1 0 0 0 1 1 0 0 1 0 0 0 1 2 2 2 1 1 4 2 2 2 0 2 1 1 3 1 2 2 1 1 2 1 0 1 1 1 2 5 13 19 4 5 4 4 2 4 3 2 2 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 2 2 1 1 1 2 1 0 1 2 6 1 1 1 1 0 1 1 0 0 4 10 46 100 54 22 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 29 29 t 2H J 83 | 17 15 m 3H | 9 9 d 6H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C=Cc2ccccc2OCCCl)n1 | ir: 1 0 0 0 1 8 2 1 1 1 0 1 1 1 0 1 1 3 1 0 1 0 0 1 1 0 0 1 1 0 1 2 2 2 0 1 2 1 0 2 1 9 41 6 4 10 19 3 2 2 1 1 1 1 1 0 0 1 1 0 1 1 3 4 9 4 6 9 4 2 7 3 5 4 7 6 9 4 3 13 6 3 2 3 1 1 1 1 0 1 1 1 2 1 1 1 1 1 1 3 3 3 3 4 1 1 4 1 0 0 1 1 0 1 2 1 1 4 3 1 1 1 1 1 0 2 3 3 1 1 2 1 0 4 3 1 3 47 7 5 3 7 10 2 6 15 4 2 3 4 2 2 2 1 5 41 9 1 1 1 1 0 0 1 1 1 1 4 2 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 3 1 1 3 2 2 3 4 4 12 25 8 100 69 12 3 2 1 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 dd 1H J 7 156 | 75 74 m 1H | 74 74 t 1H J 73 | 73 72 m 2H | 72 71 ddd 1H J 7 14 79 | 70 69 m 2H | 69 69 dd 1H J 12 80 | 43 43 t 2H J 22 | 38 38 t 2H J 22 | 25 25 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc2c(c1)OC[C@@H](c1cccc(F)c1)[C@H]2c1ccc(OCCN2CCCC2)cc1 | ir: 2 3 2 2 3 4 1 2 3 3 3 5 10 2 2 4 5 3 4 5 2 3 3 2 2 1 1 2 1 1 2 2 7 5 1 10 1 1 2 2 2 1 3 3 2 4 9 12 11 1 2 3 2 15 8 4 29 23 2 5 3 2 2 6 6 9 11 21 28 9 5 7 3 2 3 4 4 15 25 10 37 42 23 7 3 8 10 24 12 13 9 6 1 5 4 3 4 5 4 5 1 1 1 2 2 3 3 2 4 1 2 2 3 2 2 1 0 1 2 2 3 3 3 3 0 3 3 1 10 2 1 1 1 3 3 1 0 1 2 2 7 7 2 3 6 2 2 2 13 4 6 8 25 11 3 20 1 1 1 0 2 9 2 1 1 1 1 0 0 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 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 4 2 1 2 3 4 2 2 9 10 0 13 100 34 10 9 3 3 3 9 59 14 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 75 75 s 1H | 74 73 td 1H J 50 78 | 71 69 m 6H | 67 66 m 2H | 66 65 dd 1H J 22 86 | 64 64 d 1H J 22 | 45 44 m 1H | 44 44 dd 1H J 33 115 | 42 41 t 2H J 59 | 41 40 dd 1H J 60 116 | 35 34 m 1H | 32 31 m 4H | 30 30 t 2H J 59 | 20 19 p 4H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=O)c1ccc(OC)c(OC)c1 | ir: 8 9 5 4 4 5 3 7 8 4 4 5 5 11 5 5 7 6 2 4 10 6 6 6 8 3 3 5 3 1 2 7 21 44 8 14 14 35 27 10 32 5 2 3 3 3 3 13 5 3 3 4 5 5 31 16 3 0 4 4 3 5 11 20 13 6 10 14 43 8 4 7 5 4 14 11 10 3 4 3 2 1 2 3 2 2 4 5 22 17 10 11 16 6 6 4 3 2 5 7 10 35 16 9 3 3 3 2 2 2 3 2 1 3 8 5 8 9 8 9 2 2 6 5 5 11 9 28 12 7 5 7 8 18 19 24 13 12 4 6 2 4 6 9 18 7 22 4 3 5 7 23 20 4 4 6 6 3 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 5 4 3 2 2 2 3 3 2 2 2 3 2 3 21 14 7 22 100 47 4 10 7 4 2 3 3 2 2 2 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1; 1HNMR: 78 77 dd 1H J 20 88 | 76 76 d 1H J 20 | 70 69 d 1H J 88 | 44 43 q 2H J 71 | 39 38 d 6H J 86 | 14 14 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1cccs1)N(CC1CC1)c1cccc2cc(-c3ncc(CO)s3)[nH]c12 | ir: 5 7 23 11 9 13 10 10 7 19 12 7 7 7 56 12 7 5 10 7 5 5 6 8 16 17 8 6 5 9 5 5 6 10 8 9 33 21 8 4 5 8 10 5 7 9 7 7 10 5 6 6 13 33 7 6 5 5 6 7 5 5 6 6 6 18 7 9 6 6 5 6 5 5 6 8 8 5 5 6 5 4 10 100 23 29 17 11 7 13 34 12 10 6 7 8 13 11 5 8 11 7 5 5 5 5 4 5 5 5 5 5 6 5 4 5 8 6 0 6 4 6 6 5 5 5 5 5 7 7 6 5 6 5 7 14 9 5 5 4 15 6 5 5 5 5 5 6 6 6 5 12 5 5 5 5 6 5 5 5 5 4 5 5 5 6 4 5 4 4 4 5 5 9 5 4 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 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 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 4 4 4 5 5 4 4 5 5 4 5 5 5 5 5 5 5 5 5 13 5 5 7 11 15 19 11 14 8 7 6 6 7 6 8 5 5 5 5 5 5 5 5 5 5 4 5 5 4 5 5 7 8 7 5 5 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 80 79 d 1H J 21 | 78 78 d 1H J 9 | 76 75 m 2H | 74 74 m 2H | 72 71 m 2H | 48 47 dd 2H J 8 57 | 44 43 t 1H J 57 | 40 39 d 2H J 51 | 15 14 dqd 1H J 50 58 111 | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)SCC1CSC(CSCSCC2SCC(CSC(=O)C=C)S2)S1 | ir: 23 7 5 1 1 2 7 5 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 2 3 2 1 1 2 2 9 3 4 12 10 38 42 18 11 5 8 8 17 4 2 3 4 4 1 2 2 2 2 2 6 8 3 2 1 1 1 2 1 1 1 2 3 1 3 3 3 9 14 10 3 1 3 3 3 34 5 1 1 2 3 3 8 5 4 4 14 8 9 13 12 9 11 15 16 16 18 24 12 8 17 6 2 3 4 4 3 5 8 7 14 7 6 11 7 17 10 14 8 5 5 4 5 3 1 2 2 2 2 3 6 3 26 100 24 14 23 4 2 2 3 1 1 2 1 1 1 2 2 0 1 2 3 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 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 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 2 2 2 2 1 2 2 2 4 5 11 5 16 17 9 9 28 26 21 26 75 19 16 15 3 2 4 10 4 4 11 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 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 64 64 dd 2H J 109 164 | 62 61 dd 2H J 24 163 | 60 59 dd 2H J 24 108 | 43 43 t 2H J 18 | 39 38 tt 2H J 26 35 | 35 34 m 2H | 33 33 ddd 4H J 19 32 126 | 31 31 dd 2H J 35 126 | 31 30 m 4H | 28 28 dd 2H J 17 118 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cc(OCc2ccccc2C(F)(F)F)ccn1 | ir: 5 3 1 2 2 4 3 3 6 5 5 16 28 11 10 3 3 3 2 2 2 1 1 1 3 2 2 3 9 2 3 4 6 16 5 8 10 10 3 3 3 7 31 33 9 5 10 2 2 1 2 2 2 0 3 4 7 0 9 18 2 1 3 6 9 12 29 18 15 13 28 32 37 24 30 9 2 2 1 1 2 2 3 3 1 1 1 1 1 1 4 11 5 2 2 2 1 4 52 93 20 6 4 2 1 8 15 21 38 27 12 8 3 2 2 2 3 2 2 6 6 5 7 5 8 9 4 2 2 1 2 1 1 2 3 8 11 60 15 3 2 2 2 4 13 25 14 7 11 48 41 6 8 3 4 3 3 1 4 89 14 7 5 0 2 2 1 0 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 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 3 3 4 2 6 16 37 100 74 30 7 1 3 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 82 dt 1H J 9 49 | 76 76 dp 1H J 14 109 | 74 74 m 2H | 72 72 td 1H J 13 71 | 69 68 m 1H | 68 68 s 1H | 52 52 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)C1(C(=O)NC2CCCCC2)CC2CCN=C3C=CC=CC32S1 | ir: 2 5 10 5 0 5 3 7 5 8 7 5 13 9 13 9 22 3 4 2 2 2 2 8 2 2 2 1 2 1 2 2 2 2 3 1 4 8 10 2 5 4 4 4 3 7 13 41 9 4 3 4 4 10 11 5 7 5 7 19 9 14 10 4 2 3 2 2 3 5 2 2 5 6 6 3 2 2 5 2 4 1 1 1 1 3 3 20 3 30 4 2 8 17 2 3 2 3 2 1 4 5 4 12 4 6 5 12 29 32 60 25 50 39 23 11 11 27 21 15 5 9 11 16 10 7 9 23 14 22 17 25 9 5 7 3 2 9 10 9 7 9 20 17 20 22 45 10 3 2 2 2 2 1 1 1 1 1 1 1 6 9 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 2 1 2 2 4 4 8 10 9 6 15 15 11 14 9 21 15 14 23 50 54 100 21 14 14 15 4 1 3 3 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 4 9 24 9 5 3 2 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; 1HNMR: 72 71 ddd 1H J 11 71 84 | 70 70 dd 1H J 7 88 | 63 63 m 1H | 62 62 d 1H J 73 | 62 61 td 1H J 8 71 | 40 39 dp 1H J 45 73 | 35 34 ddd 1H J 48 75 108 | 34 33 ddd 1H J 49 74 106 | 28 28 dd 1H J 42 137 | 26 25 dd 1H J 42 137 | 25 24 ttd 1H J 18 42 51 | 20 19 ddt 1H J 49 75 124 | 19 18 ddt 1H J 49 75 124 | 18 16 m 4H | 15 14 m 6H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)Cc2cc(/C=C/C(=O)O)ccc2O1 | ir: 1 1 1 1 1 1 2 4 4 2 3 12 3 3 2 1 1 2 4 3 5 19 53 55 8 9 4 2 1 1 1 2 6 4 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 4 10 12 3 2 2 1 1 1 1 2 2 2 2 1 1 1 2 2 2 1 1 2 2 2 6 15 24 6 13 12 2 5 8 2 2 4 3 1 1 1 1 1 1 5 3 1 2 4 2 1 1 1 1 1 2 1 1 1 1 4 5 1 2 1 2 2 2 1 2 1 2 3 1 2 2 4 8 7 2 2 1 1 1 1 1 1 2 2 2 3 11 9 1 1 1 1 1 4 1 2 2 1 1 1 1 1 3 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 2 2 1 14 12 5 21 14 3 1 2 1 0 2 4 74 100 5 0 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 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; 1HNMR: 76 75 dd 1H J 6 166 | 75 75 dt 1H J 9 18 | 74 73 m 1H | 70 70 d 1H J 76 | 66 65 d 1H J 167 | 30 30 d 2H J 7 | 14 14 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 | ir: 1 1 1 1 1 1 0 1 4 3 1 1 1 1 1 2 3 1 1 4 8 8 2 3 8 10 2 1 1 2 1 1 2 3 1 3 6 3 7 100 25 10 5 4 5 5 5 1 2 3 2 1 2 4 4 15 9 9 3 1 1 2 1 2 2 9 2 2 1 6 2 5 3 3 1 2 16 3 2 4 12 2 1 0 1 1 3 6 2 1 0 0 1 2 1 2 3 9 1 1 5 4 4 2 2 1 1 2 1 1 0 1 1 1 1 1 1 1 1 2 4 3 11 15 6 2 2 1 2 2 1 1 1 1 2 1 1 1 1 2 5 3 2 3 3 1 2 76 18 52 50 8 6 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 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 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 4 3 6 11 2 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 4 8 11 8 5 11 14 39 5 3 3 2 1 2 1 1 1 1 2 2 10 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 71 ddt 2H J 9 35 81 | 70 70 m 2H | 60 60 t 1H J 59 | 54 54 q 1H J 49 | 42 42 m 1H | 38 38 ddd 1H J 33 60 104 | 37 36 m 3H | 35 34 ddd 1H J 39 59 139 | 32 32 ddd 1H J 40 60 141 | 31 30 dd 1H J 33 126 | 28 28 m 4H | 28 27 ddd 1H J 33 60 126 | 26 25 ddd 1H J 33 59 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2ccc(I)cc2)cc1 | ir: 2 4 2 2 7 11 19 14 10 10 5 3 3 32 37 3 26 31 6 1 1 2 2 1 1 1 1 2 2 1 1 6 3 2 5 4 1 2 2 1 1 2 1 1 1 1 1 1 1 2 3 5 14 71 60 11 4 17 8 2 1 2 1 0 2 11 2 3 10 8 5 1 2 2 1 4 3 2 1 2 4 3 23 2 2 3 2 3 4 2 1 1 1 1 1 2 4 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 3 33 16 7 8 5 4 3 5 39 5 2 4 4 3 1 1 1 1 1 1 1 1 2 2 1 2 6 75 100 56 8 4 12 9 2 8 18 11 3 1 3 2 1 1 3 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 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 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 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 2 4 4 9 15 59 67 20 12 12 6 5 4 3 1 2 2 1 0 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 m 2H | 77 77 m 2H | 77 76 m 2H | 74 73 m 2H | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC[C@H]1CO1)c1ccccc1 | ir: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 3 2 1 3 5 3 3 2 1 1 3 3 3 5 3 11 17 66 100 45 22 9 3 3 1 2 2 2 3 2 2 1 2 2 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 1 2 4 3 3 1 1 1 1 2 3 2 4 1 0 1 1 0 0 0 1 0 1 2 1 1 1 1 1 0 1 1 1 1 0 0 1 0 0 0 0 1 0 1 2 3 1 1 1 2 3 3 8 4 7 3 11 4 4 2 1 1 1 1 1 2 4 5 2 3 1 0 8 46 66 26 20 31 18 25 24 40 16 3 2 0 2 1 1 1 1 1 0 1 5 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 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 6 2 2 9 11 5 22 78 27 8 8 5 1 2 2 0 1 1 1 1 1 1 1 1 3 2 2 2 4 3 4 47 26 10 4 3 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 dt 2H J 10 82 | 75 75 m 1H | 75 74 m 2H | 70 69 t 1H J 55 | 36 35 ddd 1H J 34 56 128 | 35 35 qd 1H J 20 33 | 34 33 ddd 1H J 34 55 128 | 27 27 dd 1H J 21 83 | 25 24 dd 1H J 31 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(C2C(=O)C=CC2O)c(C)c1 | ir: 3 2 1 3 4 2 2 2 2 2 1 2 4 3 6 5 5 2 2 3 6 3 3 3 3 4 3 2 2 2 2 3 4 6 2 3 13 58 68 36 6 0 1 5 2 1 4 15 32 7 3 4 2 1 2 10 6 2 3 2 3 17 11 8 5 7 4 8 7 9 9 8 32 13 7 12 5 4 6 4 4 4 8 7 8 47 62 73 35 31 6 7 14 23 20 6 9 11 23 7 5 4 3 3 3 7 20 21 15 4 4 5 2 4 6 5 5 5 3 4 2 2 4 2 1 2 6 4 3 3 5 8 1 2 2 1 2 2 3 4 5 22 46 76 8 7 3 3 3 7 3 2 2 4 3 52 30 1 1 2 2 4 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 2 3 4 2 5 5 2 1 2 5 3 9 6 15 19 5 10 15 22 34 69 100 16 9 3 5 5 7 27 47 19 12 5 4 2 3 2 2 1 1 2 2 2 2 2 1 2 2 2 2 2 1 2 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 ddd 1H J 17 54 92 | 69 68 s 2H | 65 64 dt 1H J 18 93 | 50 49 m 1H | 39 39 d 1H J 44 | 37 37 dt 1H J 17 68 | 22 22 d 9H J 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCOc1c(C(C)(C)C)cc(C=[N+]([O-])C(C)(C)C)cc1C(C)(C)C | ir: 11 14 6 12 5 11 9 6 4 7 10 9 11 4 8 8 1 6 11 4 2 5 10 3 1 4 5 2 3 5 4 5 3 5 4 1 2 7 8 12 4 6 11 20 16 12 8 0 25 9 7 3 9 6 4 1 9 10 9 15 29 16 23 14 41 43 21 50 79 40 12 16 10 21 9 12 21 7 11 5 22 6 4 3 4 4 2 2 5 6 6 4 5 5 8 15 10 5 6 5 7 4 4 2 7 5 10 11 36 9 1 4 8 5 4 6 10 10 10 19 10 19 31 12 12 14 5 12 13 41 16 30 11 13 6 5 7 4 4 5 6 18 8 8 8 2 3 8 13 3 3 4 4 1 2 5 3 1 3 6 5 1 2 5 11 10 4 8 4 0 4 5 4 1 3 6 3 2 3 5 3 1 3 5 2 1 4 5 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 2 2 4 5 1 2 4 5 2 2 4 5 1 3 5 4 3 3 10 14 20 12 7 6 3 4 10 4 1 12 14 22 37 90 42 33 46 100 33 22 5 6 5 3 3 3 3 3 2 3 4 2 2 3 3 2 2 3 4 2 2 3 4 2 2 4 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 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4; 1HNMR: 80 79 s 1H | 76 76 s 2H | 51 51 s 2H | 38 37 t 3H J 47 | 36 35 t 3H J 47 | 34 34 s 3H | 16 16 s 9H | 14 14 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc2c3c(cccc13)C(S)=N2 | ir: 1 1 2 3 4 1 1 1 1 1 1 1 1 1 2 2 2 4 6 2 1 1 1 1 1 1 17 10 5 5 2 1 1 2 2 1 2 1 1 1 1 2 8 10 26 31 4 4 2 3 3 1 1 2 14 16 3 3 4 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 4 2 1 1 1 1 1 3 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 4 4 3 2 1 1 1 1 1 1 1 6 2 3 2 2 0 2 2 11 2 3 4 1 1 1 1 1 2 5 2 2 5 7 2 1 1 1 1 1 2 1 1 1 1 8 11 2 2 5 11 1 1 1 1 0 6 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 3 4 3 5 3 4 3 4 2 2 1 1 1 2 1 2 4 12 100 58 9 2 2 2 1 1 2 1 1 2 4 2 3 3 6 3 2 3 4 1 1 1 1 1 1 2 1 1 2 2 2 5 7 14 16 23 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 dd 1H J 13 75 | 79 79 dd 1H J 11 69 | 77 76 d 1H J 77 | 76 75 m 2H | 56 56 s 1H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccncc1)[N+]1([O-])CCC(=C2c3ccccc3CCn3ccnc32)CC1 | ir: 4 9 5 2 2 2 1 2 2 2 5 2 7 8 2 1 2 1 1 2 3 1 1 1 1 1 1 1 1 1 3 2 2 2 1 2 2 3 30 1 2 17 32 17 4 2 9 4 2 2 1 1 1 3 3 1 3 3 2 4 30 31 6 2 1 0 1 2 1 1 2 2 1 1 3 4 19 8 3 7 4 3 2 5 7 1 5 5 3 2 20 10 2 4 6 9 4 4 2 3 4 2 1 4 5 4 4 8 2 3 6 8 19 6 3 13 13 16 28 22 22 14 8 4 6 6 6 6 5 4 4 8 13 4 4 4 15 6 6 8 11 5 2 1 1 2 2 0 8 23 17 14 4 1 1 2 1 1 1 1 9 1 1 2 5 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 2 4 3 7 3 7 5 9 8 10 5 12 13 21 11 41 64 100 26 15 5 5 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 88 88 m 2H | 79 79 m 2H | 73 72 m 3H | 72 72 m 1H | 71 71 s 2H | 44 44 t 2H J 72 | 42 41 m 4H | 31 31 td 2H J 9 72 | 30 29 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1 | ir: 10 5 3 3 3 4 4 3 2 7 8 13 8 9 31 21 8 6 4 4 3 5 1 6 3 1 1 3 2 1 3 5 5 15 16 19 5 4 16 66 53 20 45 30 22 9 11 33 19 12 8 52 21 76 65 29 11 19 5 12 6 0 17 17 15 5 1 6 15 15 31 4 3 1 6 7 9 3 14 4 1 2 22 38 25 19 10 27 26 20 13 5 4 4 4 1 1 4 15 22 7 8 15 12 13 9 3 3 4 6 34 35 21 26 15 35 28 19 12 21 22 17 7 4 5 9 19 26 6 7 7 40 12 3 13 9 4 3 2 1 1 3 3 3 2 25 17 9 1 3 6 5 15 8 19 13 4 3 1 1 1 1 7 4 12 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 3 1 1 1 2 2 1 1 2 2 2 2 2 7 9 11 21 73 16 23 23 15 5 2 1 3 2 0 2 2 1 1 2 4 5 10 81 94 3 4 4 3 6 7 94 100 17 8 3 1 1 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 84 84 s 1H | 79 79 m 2H | 79 78 m 2H | 77 76 dd 1H J 17 61 | 76 76 dd 1H J 17 50 | 72 72 dd 1H J 50 61 | 69 69 d 1H J 22 | 69 68 d 1H J 90 | 67 66 dd 1H J 21 91 | 39 39 s 2H | 36 35 dd 2H J 13 119 | 33 33 dd 2H J 40 119 | 31 30 ddddd 2H J 22 34 45 65 108 | 20 19 t 1H J 75 | 11 11 d 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1sccc1NS(=O)(=O)c1ccc(C)c(F)c1 | ir: 8 7 19 6 15 14 0 24 7 13 32 55 13 13 6 6 9 6 48 24 13 7 8 5 6 6 12 6 5 7 7 8 5 30 4 9 11 7 6 7 9 11 30 11 7 9 18 6 10 15 18 35 36 63 59 15 23 44 49 49 15 15 10 11 52 4 9 12 8 9 10 8 14 7 8 13 10 4 10 12 22 37 29 20 4 76 6 3 8 15 8 8 7 22 17 21 5 7 5 7 14 8 5 8 8 11 8 49 71 19 14 12 10 64 22 8 7 7 10 7 6 13 27 81 16 8 5 8 10 7 5 7 30 15 7 5 5 5 5 6 5 8 19 8 6 3 72 5 21 17 10 5 7 11 100 30 12 7 7 5 7 7 6 5 5 6 5 4 5 5 5 4 5 6 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 5 5 5 5 6 6 5 7 8 5 8 6 13 11 31 15 19 41 19 33 26 8 5 7 6 5 5 7 6 6 5 6 5 5 9 7 6 6 6 5 25 61 100 54 34 13 6 7 6 5 6 6 6 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4; 1HNMR: 89 88 s 1H | 77 77 dd 1H J 22 100 | 76 75 dd 1H J 21 121 | 75 75 d 1H J 53 | 74 73 m 2H | 40 39 s 3H | 23 23 dd 3H J 11 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCCc1ccc(Cl)cc1 | ir: 1 1 2 2 1 1 1 1 1 2 5 6 9 4 2 1 1 2 2 6 9 4 3 4 6 7 3 4 3 2 2 3 1 3 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 4 14 47 20 5 2 3 13 3 2 1 2 2 2 3 5 24 5 5 3 11 26 6 2 1 2 1 1 1 1 1 2 3 3 4 1 2 2 2 3 3 3 4 23 6 1 1 2 2 2 2 2 1 1 1 1 1 1 2 4 4 6 5 2 1 2 2 8 6 6 2 3 10 11 3 3 3 3 1 4 3 9 11 2 3 4 10 19 4 3 2 1 5 10 0 51 11 2 4 2 7 14 2 1 1 1 2 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 3 2 2 5 6 5 4 12 17 9 100 62 9 6 9 7 3 7 5 5 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 2H | 71 71 dt 2H J 9 82 | 59 58 m 1H | 52 51 ddt 1H J 13 23 163 | 50 49 m 1H | 28 27 m 2H | 24 23 tdt 2H J 14 67 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ccc(C2CCN(CCCc3onc4c3CCCCC4)CC2)cc1 | ir: 0 8 12 5 0 5 8 3 4 10 11 5 8 17 13 10 1 6 10 6 2 5 9 5 12 9 9 4 3 6 6 2 4 9 5 3 6 9 5 1 10 8 6 11 4 8 8 7 6 7 9 6 47 37 37 12 21 12 5 4 6 7 4 9 7 8 4 3 7 17 9 14 24 7 5 3 4 5 5 8 71 14 6 4 12 40 25 3 6 6 3 4 8 11 22 27 11 10 19 14 10 8 2 7 21 12 4 11 9 8 8 8 20 13 5 16 15 29 12 22 13 8 3 12 19 13 6 13 14 4 7 7 9 5 5 14 48 11 2 6 8 2 11 15 11 11 38 55 16 6 15 24 17 6 4 5 4 2 3 5 4 2 3 6 4 1 3 5 4 1 3 6 3 1 3 5 3 1 4 5 3 1 4 5 3 1 4 5 3 2 4 5 2 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 6 5 2 6 8 12 21 10 9 6 5 7 12 8 31 57 28 100 42 22 9 16 12 7 7 4 4 5 5 3 2 4 5 3 2 4 4 2 2 4 5 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 3 5 3 1 3 5 3 1 3 5 3 2 4 4 3 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 4 2 3 4 3 2 3 5 3 2 3 5 3 1 3 5; 1HNMR: 73 72 m 2H | 72 71 m 2H | 30 29 ddd 2H J 55 81 115 | 28 27 m 5H | 26 25 m 2H | 25 25 t 2H J 60 | 25 24 ddd 2H J 55 82 115 | 21 20 ddt 2H J 54 82 128 | 19 18 tt 2H J 60 86 | 18 17 ddt 2H J 54 82 128 | 17 16 m 5H | 16 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(Oc2cc(F)c3nc(C(F)(F)F)[nH]c3c2)cc1 | ir: 2 2 3 2 2 3 2 2 2 2 6 16 10 5 2 2 5 2 2 3 3 3 2 2 6 9 48 40 3 3 2 3 2 2 2 1 1 1 1 2 2 2 2 2 2 2 1 2 3 8 28 6 13 66 17 7 3 3 2 2 2 1 4 2 2 3 17 31 28 15 4 2 2 1 1 2 3 4 3 9 3 2 2 2 1 8 8 4 9 4 3 1 1 1 3 3 0 13 100 16 7 9 1 3 12 11 5 27 28 11 3 2 3 2 2 7 34 8 8 20 6 3 3 2 5 10 9 6 1 2 1 1 1 2 2 5 4 2 1 2 2 3 6 8 37 42 6 3 3 3 10 11 8 3 7 8 4 12 3 3 2 0 8 54 3 5 2 0 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 2 1 1 1 1 1 1 1 2 2 1 2 4 5 12 17 98 53 20 17 3 2 3 2 2 4 2 2 1 1 1 1 2 4 4 4 2 5 5 11 6 10 6 50 45 9 5 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 98 s 1H | 84 83 q 1H J 10 | 80 80 m 2H | 75 75 d 1H J 22 | 73 73 m 2H | 69 68 dd 1H J 20 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)NC(=S)Nc1ncc(C(=O)OC)cc1OC | ir: 14 13 15 7 8 6 5 3 2 7 11 15 4 4 7 10 3 8 6 5 4 7 7 9 3 2 5 3 9 14 5 2 2 3 3 6 5 3 5 1 9 5 4 4 9 6 4 6 6 64 100 43 26 7 4 0 6 4 3 0 3 5 3 1 7 3 3 2 5 4 3 2 5 4 7 9 3 3 1 1 2 3 5 2 3 3 1 1 3 4 6 8 28 14 9 3 4 4 15 15 4 2 0 2 4 3 0 2 6 2 0 2 4 2 3 3 6 29 23 11 10 5 2 4 11 12 5 4 6 5 4 2 2 1 1 2 3 1 1 3 4 2 4 3 15 18 21 16 18 30 8 64 15 4 3 5 18 11 2 2 2 4 10 6 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 2 2 2 1 2 2 2 1 2 2 2 3 5 3 3 12 6 4 2 1 2 3 3 1 2 3 2 1 2 2 1 1 3 3 2 2 3 6 17 29 54 20 4 5 4 3 3 4 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 87 87 s 1H | 84 84 d 1H J 16 | 80 80 d 1H J 16 | 42 42 q 2H J 63 | 39 39 d 6H J 22 | 13 12 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCCCCCn1c2cc(Cl)ccc2c2ccc(Cl)cc21 | ir: 1 3 2 3 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 2 4 5 4 4 3 2 3 3 1 1 2 1 1 2 2 13 33 2 3 2 0 1 1 1 0 2 4 1 9 31 12 4 4 2 5 4 3 1 0 1 1 0 0 1 1 0 0 1 1 2 3 2 20 9 1 1 1 1 1 1 1 6 2 0 3 4 9 12 6 7 3 6 4 5 3 5 4 3 3 5 9 16 9 9 10 5 3 1 1 2 1 1 1 2 1 1 1 1 1 1 4 6 18 18 3 1 1 1 3 1 1 2 1 13 1 2 4 2 1 1 1 1 1 2 15 2 0 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 12 14 5 2 3 3 4 2 3 7 18 15 35 24 100 41 11 6 4 3 3 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 78 | 80 79 d 1H J 80 | 73 72 m 3H | 72 72 d 1H J 22 | 43 42 t 2H J 58 | 19 18 p 2H J 59 | 14 12 m 26H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Br)cnc1C(=O)O | ir: 1 1 1 5 3 3 1 0 0 1 2 2 10 6 19 5 2 6 16 62 75 48 26 7 5 3 3 1 1 1 0 1 1 1 2 2 3 18 13 7 2 1 1 1 1 0 1 1 1 0 0 1 0 0 0 5 3 0 1 1 1 2 1 2 2 3 1 1 1 1 7 3 3 2 4 5 25 26 36 21 5 3 6 9 5 5 13 6 2 6 9 2 1 1 0 0 0 1 1 0 1 6 4 1 1 0 0 0 1 0 0 19 9 1 1 1 1 2 1 5 6 1 0 3 2 2 30 28 2 1 2 2 1 1 1 0 0 0 1 1 1 1 1 0 39 49 2 0 0 2 1 1 2 12 4 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 1 3 4 1 4 10 8 1 1 1 1 1 1 1 100 74 7 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 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; 1HNMR: 86 86 d 1H J 18 | 79 79 m 1H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1cccc(-c2cccc(Cl)c2)c1 | ir: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 2 2 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 3 4 1 3 1 3 10 2 2 1 2 1 0 1 2 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 1 1 1 1 1 0 1 0 1 1 1 2 1 3 5 6 2 1 0 1 4 0 2 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 2 5 19 4 1 1 1 1 1 1 0 0 1 1 0 1 2 6 3 2 5 2 2 3 100 43 2 1 1 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 tt 1H J 10 22 | 76 75 t 1H J 21 | 76 75 ddd 1H J 12 21 79 | 75 73 m 5H | 40 40 tt 2H J 8 62 | 22 21 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccc(C)nc2)cc(OC)c1 | ir: 4 6 2 11 8 5 12 9 9 14 16 9 5 7 8 13 7 5 11 10 4 11 5 9 22 48 5 7 5 2 18 13 9 9 16 4 2 3 1 4 4 2 23 17 7 9 3 4 1 3 3 5 18 5 2 1 3 1 2 1 1 3 5 5 8 34 38 22 24 31 26 14 4 3 2 3 4 3 4 9 2 1 2 1 1 1 2 2 2 3 3 4 2 2 3 1 4 1 1 2 4 13 7 2 2 2 5 9 17 2 6 3 11 11 15 7 4 4 4 7 9 7 5 3 7 11 4 11 6 2 1 3 3 2 1 8 27 61 8 5 9 15 29 13 13 4 4 2 9 58 7 2 17 5 5 7 4 7 3 2 45 12 13 14 3 2 1 2 0 1 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 1 0 0 0 0 0 0 1 0 1 1 0 1 1 0 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 6 8 5 5 7 10 100 60 10 9 9 3 2 4 3 1 1 1 1 2 0 1 2 0 1 4 3 3 2 8 20 56 52 13 5 8 4 2 0 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 98 d 1H J 73 | 85 85 m 1H | 82 82 d 1H J 72 | 82 82 m 1H | 77 76 ddd 1H J 7 18 77 | 75 74 m 1H | 73 73 ddd 1H J 13 72 81 | 72 72 ddd 1H J 11 72 83 | 72 71 dt 1H J 8 77 | 68 68 d 1H J 86 | 64 64 m 1H | 62 62 d 2H J 22 | 62 61 t 1H J 21 | 38 38 s 5H | 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)N1CCC2(CC1)CC(=O)NN2Cc1ccc(F)cc1 | ir: 10 11 21 18 18 31 40 19 43 27 56 34 19 18 7 11 5 7 6 41 6 10 14 6 14 15 44 43 47 10 10 9 7 5 4 6 7 3 2 7 4 5 8 10 3 3 6 13 8 18 20 5 36 51 13 43 43 10 12 27 10 6 7 3 4 4 3 3 9 11 8 5 3 2 2 4 2 2 3 3 2 2 2 8 8 3 11 7 3 7 4 10 12 5 7 9 4 12 4 13 6 9 16 5 3 7 13 44 6 6 2 3 4 7 4 11 71 58 22 25 15 18 14 15 6 14 17 31 31 18 16 31 16 15 13 6 6 23 25 7 6 4 5 4 4 5 6 49 50 6 17 76 16 6 13 30 100 21 8 2 3 9 3 0 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 2 1 0 2 3 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 0 2 2 2 0 2 2 2 1 2 3 1 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 4 3 2 3 2 2 2 3 3 2 4 5 4 6 9 8 6 5 8 5 6 3 10 26 42 20 22 61 17 12 7 5 6 3 10 4 3 3 3 3 3 3 2 2 3 4 4 6 16 9 26 23 68 63 13 13 8 4 5 3 1 1 2 2 1 1 2 2 1 1 2 2 0 2 3 2 0 1 3 2 0 1 3 1 0 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 90 90 s 1H | 74 73 ddt 2H J 9 35 81 | 71 70 m 2H | 38 38 d 2H J 9 | 38 37 ddd 2H J 37 64 124 | 34 33 ddd 2H J 37 64 124 | 25 25 s 2H | 21 20 ddd 2H J 37 64 130 | 19 18 ddd 2H J 37 64 132 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(C)(OC)c1ccc(C2(O)CCC(C)(C)CC2)cc1 | ir: 10 6 8 10 6 5 10 11 4 7 7 6 10 5 4 4 4 2 4 18 25 12 4 3 5 2 1 2 1 3 2 1 2 2 1 2 2 2 1 1 1 2 1 3 6 7 3 1 2 1 2 6 16 12 28 52 36 44 38 4 16 9 7 8 9 16 11 9 15 13 20 9 8 8 10 13 8 37 22 33 23 14 5 9 14 31 54 25 25 16 13 15 8 12 10 10 4 6 10 13 13 10 18 10 4 9 9 6 8 3 7 9 36 23 31 23 37 45 7 14 9 12 9 8 7 9 11 6 61 32 19 27 19 12 8 4 4 3 3 1 2 2 2 0 1 2 2 1 2 4 10 11 7 7 9 3 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 1 1 1 2 9 12 3 2 6 5 6 6 6 7 6 11 17 20 46 22 53 59 42 20 5 4 5 8 35 100 29 3 3 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 74 73 m 2H | 73 72 m 2H | 32 32 s 1H | 31 31 s 5H | 21 20 ddd 2H J 57 75 145 | 18 18 ddd 2H J 54 77 145 | 17 16 m 5H | 15 15 s 3H | 9 9 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2[nH]ccc12 | ir: 15 9 0 2 3 2 1 2 6 4 2 6 5 5 4 4 4 5 5 14 7 36 37 7 3 6 9 12 7 11 7 4 4 4 13 24 6 3 6 16 9 11 8 8 17 2 9 22 40 22 14 9 5 4 6 5 3 12 6 2 2 1 2 1 2 2 2 3 3 3 28 2 2 1 2 4 8 2 2 3 15 6 4 3 4 3 3 3 2 2 3 5 3 2 7 4 6 20 9 3 1 1 3 3 3 3 3 3 11 28 21 21 13 4 5 3 1 2 3 3 3 3 3 2 2 4 6 5 7 7 2 3 2 4 10 3 3 5 15 9 9 32 19 5 10 10 100 84 24 5 3 3 4 3 11 9 3 4 5 6 37 8 4 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 6 6 3 4 4 3 3 6 12 20 20 18 39 67 12 10 52 9 3 3 3 2 2 2 2 3 2 5 4 3 2 3 3 7 7 15 51 41 66 25 6 4 5 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 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 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1; 1HNMR: 95 95 s 1H | 89 88 d 1H J 68 | 76 76 dd 1H J 13 79 | 73 72 t 1H J 79 | 72 72 dd 1H J 37 66 | 72 71 dd 1H J 13 79 | 68 68 d 1H J 38 | 25 24 s 2H | 21 20 tt 3H J 50 57 | 18 17 dt 3H J 57 130 | 16 16 d 6H J 50 | 16 15 dt 3H J 57 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNS(=O)(=O)c1cc(Br)cnc1N | ir: 5 10 12 7 11 9 8 12 10 13 17 12 8 8 17 19 11 8 10 8 6 6 5 6 9 5 5 4 4 6 5 4 5 6 10 12 65 24 21 28 16 7 7 6 5 7 8 8 7 7 7 5 32 25 44 46 13 7 7 5 5 7 6 8 49 8 12 9 9 3 6 7 5 8 6 10 5 12 45 5 8 8 9 9 8 12 67 51 4 6 6 5 4 4 5 5 4 6 12 21 7 6 12 10 10 11 34 50 58 21 26 22 21 8 7 5 5 5 8 15 14 5 5 4 4 4 4 4 6 7 43 35 6 6 4 4 4 4 4 5 4 5 5 5 6 0 40 4 5 6 8 8 17 13 61 55 19 70 100 15 10 3 5 7 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 4 63 15 4 4 5 4 3 4 5 4 3 5 5 5 4 8 13 32 92 16 19 50 93 45 8 9 6 5 5 7 47 78 11 6 5 3 4 4 4 3 3 4 4 4 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4; 1HNMR: 83 83 d 1H J 16 | 81 81 d 1H J 18 | 71 71 s 2H | 62 62 q 1H J 66 | 27 27 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C=CC(=O)N1CCCCCCCCN1C(=O)C=CC1=O | ir: 16 24 12 3 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 2 1 1 0 0 1 1 0 0 2 3 2 4 1 2 2 2 2 3 2 1 2 1 2 2 3 1 1 4 9 9 24 78 31 6 4 3 0 1 1 1 1 2 3 2 1 1 3 2 3 1 0 1 1 1 2 1 2 2 1 0 1 0 0 0 1 1 0 1 1 9 26 11 1 1 1 2 2 2 1 1 1 1 1 2 3 4 8 18 5 6 7 4 5 2 5 5 4 3 16 24 22 7 4 4 2 2 2 3 3 9 8 9 3 3 7 7 5 1 2 1 1 1 1 1 1 0 1 1 0 0 1 1 3 3 8 16 98 40 100 3 3 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 6 2 3 2 1 1 2 2 0 2 7 7 2 6 6 46 35 23 2 5 5 5 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 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 0 0 0 0; 1HNMR: 67 67 s 3H | 36 35 t 4H J 59 | 17 16 p 4H J 60 | 13 12 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 | ir: 29 14 0 16 29 14 1 17 27 13 5 23 30 21 14 22 40 11 4 20 24 8 5 26 26 8 5 21 22 6 8 24 23 17 16 30 19 5 9 24 18 4 10 25 17 2 12 27 19 3 13 29 19 25 48 71 51 15 19 41 14 2 16 26 13 3 16 25 11 3 27 40 15 4 18 24 9 5 20 29 10 6 20 22 10 11 23 22 13 10 24 20 6 9 23 19 4 10 24 18 4 11 25 17 2 12 26 15 1 15 29 16 1 14 29 17 6 22 29 21 4 21 42 46 21 24 26 12 9 26 32 51 20 56 23 10 7 20 21 9 8 25 27 16 11 21 20 26 23 30 23 9 12 27 23 10 13 27 17 16 13 30 16 5 14 25 15 3 13 25 14 2 14 26 13 3 15 25 12 4 16 23 11 5 16 22 11 6 18 22 10 6 18 21 9 7 19 20 8 8 20 19 8 9 20 18 7 10 21 18 6 10 22 17 5 11 23 16 5 12 23 15 4 13 24 14 3 14 25 13 3 15 24 13 4 15 23 12 5 16 22 11 6 17 21 11 7 17 21 10 7 18 20 9 8 19 19 8 9 19 18 8 10 20 18 7 11 21 18 8 12 22 16 6 12 22 16 6 14 24 18 6 17 28 23 32 74 100 76 59 35 44 16 10 18 25 13 7 18 23 12 7 17 21 11 8 18 20 10 8 18 19 9 9 19 18 9 10 19 18 8 10 20 17 7 11 21 16 7 12 21 16 6 12 22 15 6 13 22 14 5 14 23 14 5 14 22 13 6 15 22 12 6 15 21 12 7 16 20 11 8 17 19 11 8 17 19 10 9 18 18 9 10 18 18 9 10 19 17 8 11 20 16 8 12 20 16 7 12 21 15 7 13 21 14 6 13 22 14 6; 1HNMR: 83 83 m 2H | 81 81 m 2H | 72 72 d 1H J 55 | 69 68 d 1H J 55 | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(-c2ccc(C3(c4nnc5n4CCS[C@@](C)(CO)C5)CC3)cc2)nc1 | ir: 10 9 6 3 2 6 8 3 4 23 12 9 7 6 4 3 5 6 3 2 5 8 3 11 8 9 5 12 2 3 4 4 6 6 23 27 29 100 23 3 19 7 4 12 16 4 10 2 8 5 12 13 8 5 8 10 39 12 4 2 4 4 4 10 12 9 4 2 3 3 3 6 17 4 2 2 1 2 2 6 2 4 80 4 10 20 30 22 29 43 46 9 4 5 4 3 4 5 2 1 3 2 1 4 17 3 2 5 20 6 2 3 3 2 1 2 2 7 5 12 6 6 6 12 9 15 55 15 67 7 8 3 3 3 1 3 4 3 3 4 6 10 44 68 9 4 6 28 10 19 28 16 65 19 2 6 3 0 28 4 6 3 4 7 2 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 2 2 2 2 1 2 3 3 2 4 3 3 7 2 3 4 3 2 19 5 14 34 24 36 79 29 15 7 12 11 6 8 60 15 5 4 2 2 4 2 2 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 85 85 s 2H | 81 80 m 2H | 73 73 m 2H | 43 42 dt 1H J 49 167 | 41 40 m 2H | 38 38 dd 1H J 58 103 | 34 33 dt 1H J 50 128 | 32 31 dt 1H J 50 128 | 31 31 t 1H J 58 | 31 30 d 1H J 156 | 29 28 d 1H J 156 | 26 25 d 3H J 9 | 17 16 m 2H | 15 15 s 3H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC1COCCO1 | ir: 0 1 2 1 1 4 2 1 1 2 2 1 2 1 4 2 2 1 2 1 4 4 4 10 20 6 8 9 22 83 71 13 11 2 6 1 1 2 2 1 1 2 2 1 1 2 1 0 1 6 5 1 2 20 65 53 20 13 12 3 2 1 2 5 4 8 33 8 6 21 93 39 43 28 7 1 3 5 1 2 2 3 1 3 9 4 2 1 5 2 3 18 9 8 16 5 6 2 1 2 2 2 1 2 3 2 10 7 8 3 2 6 14 12 5 3 1 2 2 2 2 3 3 11 16 7 8 4 4 2 1 3 4 4 4 4 10 32 26 55 26 10 6 2 2 4 2 2 2 1 1 1 1 1 2 2 3 2 8 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 2 2 3 4 6 7 9 5 4 39 42 14 13 71 61 65 74 100 19 12 56 20 19 10 7 14 4 4 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 59 58 dddt 1H J 9 77 113 169 | 53 53 dt 1H J 22 167 | 53 52 dt 1H J 21 114 | 43 43 ddq 1H J 19 36 90 | 39 37 m 5H | 37 36 ddd 1H J 9 35 114 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCC(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1 | ir: 31 24 11 28 34 46 25 32 41 52 43 69 28 34 14 16 35 17 3 14 21 10 4 14 14 5 5 13 13 9 11 35 42 26 15 19 14 7 9 24 15 8 8 16 10 2 8 16 12 4 17 18 11 3 12 24 13 0 11 22 10 11 22 23 10 14 14 24 10 3 11 15 9 7 16 20 7 5 16 17 43 41 18 15 6 6 14 16 14 19 47 19 16 14 20 23 14 18 29 20 21 18 26 19 19 25 26 17 24 21 46 50 48 81 46 62 29 56 86 42 23 57 46 25 12 29 17 22 12 36 53 34 37 38 32 18 58 59 31 30 16 43 28 10 5 26 47 100 69 23 33 67 33 15 10 5 6 12 10 4 7 13 9 3 7 13 8 3 8 13 8 2 8 14 8 2 8 14 7 3 9 13 7 3 9 12 6 4 10 12 6 4 10 12 5 4 10 11 5 5 11 11 5 5 11 10 4 6 12 10 4 6 12 10 3 7 13 9 3 7 13 9 2 8 14 8 2 8 14 8 2 8 14 7 3 9 13 7 3 9 13 7 4 10 12 6 4 10 12 6 4 11 11 6 5 11 11 5 6 11 11 5 6 12 11 5 7 15 15 10 11 20 18 17 17 34 25 15 10 26 20 15 16 53 92 32 18 15 9 7 11 14 8 5 9 12 7 4 9 12 7 4 10 12 6 5 10 11 6 5 10 11 5 5 11 10 5 6 11 10 5 6 11 9 4 6 12 9 4 7 12 9 4 7 12 8 3 7 12 8 3 8 13 8 3 8 12 7 4 8 12 7 4 9 12 7 4 9 11 6 5 9 11 6 5 10 11 6 5 10 10 5 6 10 10 5 6 11 10 5 6 11 9 5 7 11 9 4 7 12 9 4 7 12 8 4 8 12 8 3; 1HNMR: 37 36 m 4H | 35 34 m 4H | 28 28 ddd 2H J 62 90 121 | 27 26 m 3H | 23 23 s 3H | 21 20 ddt 2H J 62 89 124 | 18 17 ddt 2H J 62 91 124 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H]1CCC[C@@H](O)C1 | ir: 2 2 1 1 0 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 3 1 1 2 1 0 3 2 15 5 14 0 4 3 3 0 5 25 10 23 3 0 2 3 3 4 3 5 7 4 6 5 6 10 4 6 9 18 19 4 5 3 4 14 30 19 28 10 5 3 5 3 3 2 3 2 2 2 1 1 2 1 3 3 1 3 2 2 1 1 1 4 3 2 2 2 1 1 2 3 4 2 3 3 4 2 3 6 6 18 15 13 32 19 19 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 3 6 4 4 10 5 6 2 3 4 4 3 2 1 1 1 2 3 3 13 82 36 25 6 4 7 7 18 13 18 6 4 3 5 95 100 90 3 4 9 6 3 2 2 1 2 2 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1; 1HNMR: 39 38 m 1H | 32 31 ddtdd 1H J 26 40 55 68 108 | 29 29 d 2H J 66 | 29 28 d 1H J 64 | 18 16 m 4H | 16 13 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)[C@@H]1CCc2ccc(Br)cc21 | ir: 13 10 9 11 2 3 4 3 2 5 12 11 3 5 8 4 3 22 6 3 2 4 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 5 4 2 2 4 3 2 4 5 6 4 3 4 3 3 6 40 8 17 6 5 4 2 4 14 22 3 3 2 20 100 21 11 4 5 4 5 2 1 4 8 43 24 7 6 1 1 6 39 7 50 6 2 50 56 9 11 11 12 28 15 5 9 4 3 2 4 4 3 2 3 5 3 8 8 5 6 3 3 4 11 3 8 7 22 5 7 5 4 4 10 4 4 4 13 4 2 2 3 4 2 2 4 13 21 5 3 3 2 2 3 9 10 9 5 6 3 2 3 3 2 2 6 3 2 2 3 3 2 2 3 3 2 3 3 2 2 2 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 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 3 3 3 4 6 10 5 4 5 5 3 5 7 16 1 17 97 46 16 4 0 4 6 4 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3; 1HNMR: 74 73 dd 1H J 22 82 | 73 72 dd 1H J 7 22 | 72 72 dt 1H J 9 84 | 37 37 m 1H | 30 29 dddd 1H J 8 52 69 143 | 29 28 m 1H | 23 23 d 6H J 16 | 22 21 m 1H | 20 19 dtd 1H J 52 68 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1Oc1ccnc(C(=O)O)c1)nc(Nc1ccc(Br)c(C)c1)n2C | ir: 6 8 11 12 9 11 18 8 8 8 9 13 18 23 21 27 20 16 12 18 27 30 62 80 11 28 37 3 16 16 12 3 7 23 15 7 10 6 6 4 3 7 6 2 9 10 11 4 4 7 4 4 6 32 25 20 16 18 6 5 6 5 6 11 21 19 19 65 19 16 14 15 21 13 14 11 8 27 17 44 35 22 11 7 11 12 9 5 6 10 8 13 14 14 3 3 5 5 4 8 8 8 20 17 11 19 55 4 12 5 0 7 8 6 12 19 25 12 7 5 12 12 8 7 7 9 10 8 16 5 3 4 7 13 10 4 5 5 7 20 27 9 8 8 11 21 21 14 19 15 34 3 40 100 45 55 19 4 5 6 6 20 21 72 9 4 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 4 3 2 3 4 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 2 4 4 2 3 4 3 2 3 4 3 2 3 4 3 1 3 5 3 1 3 5 3 2 3 5 3 1 3 4 3 2 3 5 3 2 3 4 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 4 2 3 4 5 3 3 6 4 3 4 5 6 6 5 7 5 6 12 19 54 14 45 26 8 4 6 5 4 3 38 62 8 2 5 6 5 5 6 8 4 3 7 7 8 63 31 60 88 31 11 5 7 6 7 5 2 3 4 4 2 3 4 4 2 3 4 3 2 3 5 3 2 3 5 3 2 3 4 3 2 3 5 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 87 86 d 1H J 49 | 75 75 s 1H | 74 74 m 2H | 73 73 m 2H | 72 71 dd 1H J 21 80 | 70 70 dd 1H J 22 49 | 70 70 s 1H | 39 38 s 3H | 38 37 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(C2SC(=O)NC2=O)cc1 | ir: 33 30 19 24 19 8 3 3 3 3 4 6 4 2 5 2 0 2 2 0 1 1 3 2 1 1 1 1 0 1 1 3 3 5 9 4 3 2 4 2 2 2 1 0 2 5 56 12 8 2 5 4 17 9 27 16 8 2 2 1 1 2 1 0 1 1 0 0 1 5 1 0 1 1 1 2 6 7 5 5 5 2 1 0 1 1 3 2 8 7 2 2 5 2 1 2 2 11 2 1 2 1 0 8 3 4 38 2 13 4 1 1 2 1 0 1 2 1 2 2 4 3 1 3 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 4 9 2 1 0 2 2 2 1 2 3 6 9 18 28 44 30 17 7 2 1 2 100 2 2 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 0 1 1 1 1 1 2 4 2 1 2 2 13 16 9 4 1 1 1 1 1 0 1 1 1 0 0 1 0 0 2 22 14 3 3 1 4 28 21 2 2 9 28 86 41 16 6 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 99 99 s 1H | 74 74 m 2H | 67 67 m 2H | 54 54 d 1H J 9 | 45 44 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCCNC(=O)Nc1ccc(F)c(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | ir: 7 7 8 27 9 15 11 4 10 10 19 9 14 10 7 12 3 5 6 7 5 7 11 14 7 9 4 18 15 8 11 9 5 8 5 3 3 2 8 6 8 11 9 10 4 5 3 6 6 10 6 9 22 21 16 10 10 8 2 4 4 5 4 3 5 5 8 17 19 6 6 8 4 3 5 6 4 6 5 6 8 4 7 5 5 9 10 10 20 32 14 3 6 8 8 19 15 8 4 3 6 11 12 16 51 12 12 11 15 11 19 10 3 12 6 8 5 7 10 12 21 11 9 8 5 3 4 3 3 6 4 6 3 2 3 3 3 3 2 6 6 9 15 33 8 7 2 4 9 14 22 9 18 15 4 4 16 6 2 3 3 11 9 5 3 0 1 2 1 1 2 16 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 3 4 4 4 5 6 9 12 7 5 15 10 11 14 20 37 27 19 24 12 20 7 5 6 6 9 82 6 5 6 4 2 5 22 36 10 4 2 4 6 15 100 28 11 5 7 2 5 3 2 2 2 2 2 4 4 4 4 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 82 d 2H J 119 | 80 80 s 1H | 77 77 dd 1H J 21 31 | 72 71 m 2H | 70 70 s 2H | 69 68 t 1H J 49 | 61 61 ddt 1H J 8 15 62 | 54 54 d 1H J 60 | 49 48 d 1H J 49 | 47 47 qd 1H J 7 61 | 43 42 ddddd 1H J 9 18 46 58 76 | 42 41 dtt 1H J 10 35 57 | 32 32 td 2H J 49 58 | 29 29 ddd 1H J 17 35 117 | 27 26 ddd 1H J 18 35 117 | 26 25 m 2H | 24 23 s 2H | 18 17 p 2H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H](CC1CCCC1)C(=O)NC1CCCNCC1O)c1ccco1 | ir: 2 3 4 3 2 12 3 5 8 4 1 3 2 1 2 3 5 1 3 12 10 2 5 3 6 2 1 15 5 1 4 5 5 8 4 11 46 50 21 7 3 10 4 4 2 10 21 2 5 9 5 3 2 3 2 1 1 1 1 3 4 4 7 5 2 5 5 3 18 4 3 3 2 1 3 2 1 2 2 3 4 2 6 9 6 12 15 39 15 7 3 2 3 3 4 17 3 4 5 2 2 1 0 1 3 4 1 5 8 6 3 7 7 11 2 16 16 8 8 9 3 3 14 8 7 13 15 23 4 2 10 6 9 7 3 5 5 2 6 8 5 1 11 24 23 12 44 23 17 25 3 3 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 1 1 1 1 2 4 3 3 2 2 3 3 5 2 7 7 4 1 4 2 35 9 3 2 7 30 58 18 8 2 2 5 5 3 4 6 6 24 100 31 17 22 54 61 21 11 6 3 2 3 2 1 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 t 1H J 16 | 73 72 m 2H | 67 66 d 1H J 86 | 66 65 dd 1H J 17 51 | 42 41 dt 1H J 66 99 | 38 38 ddt 1H J 42 51 68 | 36 36 d 1H J 51 | 36 35 m 2H | 30 28 m 3H | 27 26 ddd 1H J 42 69 137 | 19 19 m 1H | 19 17 m 1H | 17 14 m 11H | 14 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1Cc2c(OCc3ccccc3)cccc21 | ir: 2 2 3 2 5 3 4 6 7 6 9 6 2 2 4 5 7 3 3 2 2 3 2 2 2 4 4 5 10 8 19 13 7 4 3 2 4 13 61 76 78 11 2 11 23 19 28 9 12 2 3 3 5 3 2 3 2 3 1 1 5 4 2 7 3 5 5 2 10 11 4 4 3 4 5 7 4 5 9 7 6 9 3 1 1 0 2 4 19 26 38 4 3 2 5 4 10 32 5 4 1 1 1 1 3 6 7 3 2 1 3 2 2 1 2 1 1 1 2 5 9 5 4 2 4 3 2 1 1 2 2 2 2 6 13 19 14 7 4 8 53 4 47 61 31 11 7 0 2 5 2 4 7 4 1 11 25 5 5 0 1 2 1 0 0 3 1 0 1 1 1 0 1 1 1 0 1 2 1 4 6 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 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 1 0 2 2 2 1 4 3 5 5 2 4 16 6 7 17 13 29 100 73 20 15 5 3 5 3 3 2 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 74 73 m 4H | 73 73 m 1H | 72 72 t 1H J 78 | 71 70 dt 1H J 9 75 | 68 67 dd 1H J 12 80 | 51 50 d 2H J 10 | 42 42 m 1H | 33 32 dd 1H J 51 145 | 30 29 dd 1H J 50 144 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N[C@@H](C)c1ccc(CN2CCN(c3cccc(F)n3)CC2)cc1 | ir: 6 10 3 2 6 14 3 3 5 2 2 3 2 5 16 23 9 4 3 4 4 4 5 19 14 8 10 16 15 15 19 75 31 36 25 12 7 2 1 3 3 3 4 5 8 20 46 97 14 5 6 8 6 20 20 18 19 13 6 5 2 0 3 17 5 18 17 8 9 27 11 7 5 11 5 4 2 9 26 25 9 4 10 35 20 8 8 6 9 3 3 3 5 6 19 7 1 2 13 8 10 6 5 4 3 4 6 3 1 5 8 8 5 4 5 3 5 5 4 8 5 8 8 5 7 9 7 19 22 9 9 20 15 7 25 8 5 14 17 77 46 34 16 18 79 71 20 8 11 11 7 3 8 10 24 100 21 73 33 9 4 3 3 1 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 5 2 2 2 2 3 3 6 4 3 4 4 10 20 12 14 21 92 62 16 5 6 4 4 2 2 1 1 1 1 1 1 1 2 2 2 3 4 10 13 11 25 19 8 6 4 2 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 74 ddd 1H J 49 69 79 | 73 72 dt 2H J 9 80 | 72 72 m 2H | 70 69 m 2H | 68 68 dd 1H J 12 69 | 51 51 m 1H | 42 42 d 2H J 9 | 35 35 t 4H J 53 | 30 29 dt 2H J 53 114 | 29 28 dt 2H J 53 114 | 20 19 s 2H | 15 15 d 3H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ON[C@H]1CC[C@@H](c2cccc(F)c2)C1 | ir: 2 2 2 2 4 3 4 15 4 5 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 2 3 5 3 1 1 0 1 0 1 1 2 2 2 2 1 1 2 19 16 3 5 4 7 6 7 17 11 5 2 3 2 0 2 3 1 0 1 3 4 4 3 24 8 4 1 2 3 1 2 1 1 2 1 1 1 1 1 1 3 4 2 2 2 5 6 16 46 13 3 3 1 2 2 4 5 6 8 4 3 2 1 1 1 2 2 4 1 12 11 3 1 1 2 3 4 3 3 2 3 2 2 5 1 2 2 1 0 1 0 3 4 3 1 0 0 1 1 0 0 1 1 2 2 1 5 3 1 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 2 4 1 1 1 2 3 2 1 5 3 3 34 8 6 2 4 2 0 6 100 59 7 1 2 1 2 2 1 1 5 27 36 2 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 73 73 d 1H J 29 | 73 73 td 1H J 50 77 | 71 70 ddt 1H J 8 18 74 | 70 70 dddd 1H J 12 22 77 101 | 70 69 m 1H | 40 40 dd 1H J 29 55 | 32 31 m 1H | 28 28 m 1H | 21 20 ddd 1H J 40 54 138 | 20 19 dddd 2H J 22 42 85 177 | 19 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccccc1N(Cc1ccc(Cl)cc1)N=C(c1ccccc1)c1ccccc1 | ir: 1 2 2 3 1 1 2 2 2 4 3 7 8 3 1 2 1 1 3 1 6 2 2 2 1 2 4 4 5 3 3 3 14 33 5 6 5 3 5 8 68 89 32 30 9 5 6 3 4 4 9 5 6 3 5 6 8 4 3 1 1 1 0 1 1 1 2 2 6 8 4 3 4 6 4 2 2 2 5 4 5 3 1 1 1 3 4 3 1 1 0 1 2 12 4 2 1 1 1 2 2 1 1 1 1 1 0 0 1 1 3 4 3 1 7 3 6 18 15 4 5 4 5 13 8 8 3 1 0 1 1 1 2 3 5 7 4 7 7 8 52 14 4 16 7 6 21 7 25 5 2 4 7 2 1 0 0 0 0 2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 2 2 2 1 1 2 3 11 11 25 52 100 52 13 10 2 2 2 1 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; 1HNMR: 75 73 m 18H | 73 72 m 1H | 51 50 d 2H J 7 | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1cccc(CC#N)c1 | ir: 4 2 1 4 6 5 2 6 3 2 3 5 9 2 3 7 4 1 0 2 3 1 1 3 3 1 1 3 5 3 1 5 4 1 1 2 2 1 1 6 3 1 2 3 3 6 29 28 26 0 6 4 2 0 4 5 7 4 3 5 3 1 3 4 2 0 6 18 12 6 3 3 2 1 3 5 2 8 5 6 6 9 5 4 2 1 2 3 3 10 7 4 1 1 2 2 1 1 4 3 0 1 3 2 0 2 3 2 0 2 3 2 0 2 4 3 1 6 5 2 2 3 4 2 1 4 5 8 4 5 6 2 1 2 2 1 1 2 2 2 16 9 3 1 1 2 2 0 1 2 2 2 4 3 5 17 2 3 2 0 6 8 2 1 1 3 1 0 1 2 1 0 1 2 1 0 2 3 2 12 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 1 2 2 2 1 3 3 2 0 2 3 4 3 3 8 13 8 11 100 37 6 3 3 2 2 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 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 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; 1HNMR: 72 72 dd 1H J 77 84 | 71 70 ddq 1H J 10 20 77 | 69 68 tt 1H J 9 22 | 68 68 ddd 1H J 12 22 84 | 47 46 hept 1H J 57 | 38 38 t 2H J 9 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(NC(=O)OC(C)(C)C)C(C)(C)C(=O)O | ir: 6 3 4 3 3 3 3 4 4 7 5 5 5 4 2 3 7 7 9 4 3 12 88 13 11 5 4 6 6 3 5 5 5 13 22 16 9 16 6 4 3 4 3 2 2 2 2 3 3 2 3 2 2 2 2 2 2 2 2 2 2 4 3 4 2 3 2 2 2 3 3 3 3 4 4 3 6 10 33 4 3 2 3 3 5 6 3 6 8 4 4 4 2 2 3 2 4 3 3 4 2 2 2 2 2 2 2 2 2 3 4 3 2 3 3 5 10 12 9 7 9 6 5 4 5 3 3 3 2 8 8 7 3 3 2 2 2 2 3 2 2 3 3 3 3 35 42 6 4 23 10 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 2 2 3 2 2 2 3 3 2 3 9 22 4 3 3 2 1 2 3 2 1 3 6 11 100 18 0 4 4 2 2 3 3 2 2 3 5 4 8 8 7 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 57 56 d 1H J 90 | 41 40 dtdq 1H J 15 29 59 88 | 17 16 dqd 1H J 58 65 132 | 15 14 dtd 1H J 59 67 134 | 14 14 s 8H | 13 13 d 3H J 14 | 13 12 d 3H J 14 | 9 9 td 4H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1Cn2ncc(N3CC4CCC(=O)N4CC3=O)c2CN1C(=O)Nc1ccc(F)c(Cl)c1 | ir: 3 4 7 3 7 4 9 5 4 17 8 15 2 7 10 7 5 10 9 3 4 8 12 14 11 29 15 0 63 4 6 1 3 7 6 2 3 7 11 5 13 53 27 6 7 9 31 11 7 12 4 5 12 13 43 30 8 6 6 2 10 7 4 1 4 8 4 6 19 13 5 3 4 6 4 1 4 5 3 1 5 6 2 3 4 6 3 31 7 6 4 3 6 4 4 25 9 10 7 12 9 4 4 10 10 17 9 7 7 5 1 9 11 14 7 6 6 8 14 10 15 9 3 10 8 6 66 12 10 13 6 8 16 5 2 12 7 3 2 20 23 4 3 10 71 15 6 8 48 79 15 25 100 65 39 12 17 1 3 4 4 1 13 8 4 1 3 5 3 0 2 4 2 0 3 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 4 3 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 5 2 0 2 4 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 4 1 2 4 3 1 2 4 3 1 2 5 4 1 3 5 5 8 9 7 6 4 4 6 8 11 47 28 18 50 15 9 4 1 3 5 3 2 4 5 2 1 4 5 2 2 4 5 3 2 4 7 8 13 39 20 8 6 6 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 4 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4; 1HNMR: 80 79 s 1H | 77 77 dd 1H J 19 33 | 73 72 s 1H | 72 71 m 2H | 52 51 d 1H J 165 | 51 50 d 1H J 165 | 45 44 d 1H J 130 | 43 43 d 1H J 130 | 42 41 m 4H | 40 39 m 2H | 27 26 ddd 1H J 53 71 141 | 25 24 ddd 1H J 53 71 141 | 21 20 m 1H | 18 17 m 1H | 14 13 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(N)=O)cc1C(=O)Nc1cccc(Cl)c1Cl | ir: 3 2 0 2 2 2 1 3 4 4 3 5 4 7 11 12 6 5 5 6 7 3 3 5 6 6 3 4 3 5 5 7 7 19 6 12 7 6 26 21 9 7 5 7 11 8 7 8 51 32 9 4 4 7 11 5 3 3 3 6 2 1 3 6 2 1 1 2 2 3 4 3 2 3 4 3 2 1 3 7 5 2 3 3 2 1 2 2 3 2 2 3 2 3 2 2 1 2 3 2 2 4 3 2 1 1 3 5 3 3 4 4 10 2 3 2 2 9 3 2 1 2 2 2 2 2 4 2 21 3 3 2 2 2 2 2 1 6 3 3 4 26 24 25 3 3 3 2 1 5 13 12 5 12 12 6 45 15 100 21 6 3 5 2 6 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 3 3 2 4 9 59 18 10 6 3 2 1 2 2 2 2 2 1 4 3 2 0 17 8 6 6 3 7 6 8 9 28 4 4 2 29 79 5 3 2 3 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 98 97 s 1H | 85 84 d 1H J 22 | 79 78 dd 1H J 22 90 | 76 75 dd 1H J 11 80 | 75 74 dd 1H J 12 78 | 74 74 s 2H | 73 73 t 1H J 80 | 70 69 d 1H J 90 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccccc1N1CCCC1 | ir: 4 3 1 3 3 3 2 3 4 2 3 5 5 3 2 3 3 2 2 3 3 2 2 3 6 7 3 4 3 2 2 4 6 12 5 3 4 2 4 5 27 22 6 6 8 4 3 3 3 2 2 3 3 2 3 4 3 1 3 10 9 4 3 3 3 2 3 3 3 4 9 9 4 2 3 4 2 2 3 3 2 2 5 5 2 3 4 4 4 5 4 5 12 13 6 4 3 3 4 3 3 3 3 3 3 6 9 7 4 3 4 4 7 5 4 3 2 3 4 3 2 3 3 3 2 3 4 2 2 3 3 2 2 3 3 2 3 7 4 3 2 3 7 27 9 6 6 3 14 12 5 2 2 3 3 2 2 3 3 5 4 4 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 0 12 6 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 4 3 2 4 3 2 3 5 6 8 7 100 22 10 5 5 3 2 3 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 76 76 dd 1H J 14 68 | 74 73 td 1H J 14 71 | 71 71 td 1H J 15 68 | 70 70 dd 1H J 14 72 | 36 36 m 4H | 21 20 p 4H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCC/C=C/C(=O)N(C)CCN(C)C | ir: 5 20 33 21 31 29 45 29 21 13 12 14 2 6 4 2 2 2 1 5 31 3 5 2 1 4 5 1 1 1 5 7 9 35 79 47 20 4 13 11 15 16 8 6 11 7 6 5 5 5 3 0 2 6 4 0 1 4 2 1 4 6 6 7 23 21 17 12 6 8 4 4 3 4 6 7 15 56 13 16 39 30 27 19 22 46 56 10 10 12 21 17 55 53 22 14 6 8 6 17 19 16 9 6 2 13 9 20 12 15 6 15 13 4 13 7 8 17 39 17 29 20 13 12 13 16 14 53 53 37 23 30 21 8 33 8 10 11 3 4 5 2 3 11 13 8 49 100 27 8 8 4 4 1 3 3 2 1 3 4 1 4 3 23 14 4 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 2 1 1 1 2 2 0 2 3 4 3 3 19 17 11 3 6 3 9 9 13 25 56 40 26 38 29 11 4 4 1 2 2 3 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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; 1HNMR: 67 67 dtt 1H J 9 61 154 | 62 61 dt 1H J 12 154 | 34 33 t 2H J 68 | 30 30 s 2H | 28 28 t 2H J 68 | 24 23 s 5H | 22 21 tdd 2H J 12 59 81 | 14 13 dtdd 2H J 10 64 69 78 | 14 12 m 9H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCc1nc2c(N)nc3cc(CCC(=O)O)ccc3c2n1CC(C)(C)O | ir: 8 7 8 10 16 9 5 8 8 3 7 5 4 5 3 5 4 6 6 6 2 4 5 4 5 19 5 12 8 2 6 9 4 5 3 4 3 4 5 4 3 4 4 3 11 6 4 3 4 4 6 4 4 5 7 5 18 10 7 6 8 16 4 2 14 6 5 15 33 14 7 2 6 9 7 9 4 7 4 20 5 3 4 12 11 25 16 4 7 2 5 12 6 6 7 3 7 7 17 4 4 5 16 5 4 4 1 3 3 3 2 4 6 7 21 14 16 7 15 20 8 21 19 13 3 8 12 29 9 8 9 9 9 3 3 6 5 13 4 4 4 7 20 17 3 4 42 6 3 2 16 7 4 11 5 1 2 13 2 2 1 2 2 1 2 64 2 43 2 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 2 2 2 2 3 2 3 4 3 3 6 5 9 10 6 5 11 9 16 9 2 5 12 8 45 60 21 31 22 35 50 9 7 6 6 9 100 17 3 5 2 4 3 28 31 4 4 2 2 2 6 34 2 3 3 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 d 1H J 83 | 72 72 dq 1H J 6 21 | 70 70 ddt 1H J 9 20 82 | 65 64 s 2H | 46 46 s 2H | 41 41 s 2H | 36 36 q 2H J 60 | 35 34 s 1H | 30 29 m 2H | 27 26 t 2H J 86 | 13 13 s 5H | 12 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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