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N#Cc1c(-c2ccccc2F)nc(N)[nH]c1=O | ir: 1 2 4 1 1 3 3 1 1 3 7 2 1 2 4 3 1 3 3 9 4 2 2 4 2 2 4 1 4 8 2 2 5 5 4 3 2 6 18 6 9 4 11 23 3 5 8 29 18 8 3 1 2 4 3 2 3 3 3 1 3 4 2 2 6 5 2 1 2 3 2 0 2 4 3 4 3 5 2 1 2 3 1 0 2 3 2 3 4 2 0 1 2 2 0 1 2 1 0 1 2 1 1 1 2 2 1 2 5 1 1 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 2 2 1 0 2 2 1 1 2 6 7 2 7 10 4 8 10 7 17 4 4 23 41 13 5 5 4 3 3 2 3 9 35 7 27 3 3 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 3 3 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 2 1 1 2 3 10 6 3 1 2 2 1 2 2 3 2 3 2 2 2 4 4 6 27 47 11 4 12 10 11 7 4 5 3 2 100 11 3 3 3 1 1 2 2 0 1 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 ddd 1H J 16 40 83 | 75 74 dddd 1H J 17 40 79 86 | 74 73 td 1H J 14 86 | 73 72 ddd 1H J 14 78 101 | 70 70 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=NO)cc2)nc(N)n1 | ir: 10 4 6 8 14 9 4 10 8 18 17 33 18 14 8 7 2 4 4 4 2 3 3 5 6 4 2 3 4 4 3 6 2 5 7 8 19 20 17 11 4 8 7 1 4 2 1 2 3 2 3 2 3 9 6 13 18 3 3 2 4 4 3 5 4 6 10 21 7 4 7 3 4 3 3 4 2 4 2 4 12 16 3 3 1 2 2 1 1 2 2 3 1 1 3 2 1 1 4 7 21 5 1 2 3 4 6 4 2 2 3 3 1 5 2 1 2 3 3 3 3 2 2 2 3 1 2 1 2 4 9 2 1 1 1 1 2 2 3 3 3 14 8 23 10 18 17 50 37 11 6 10 12 11 9 5 3 2 9 9 2 5 16 4 17 12 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 0 0 1 0 0 0 0 0 1 0 0 1 1 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 1 1 0 0 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 9 11 31 17 7 3 3 2 4 5 12 21 6 6 2 3 3 3 3 6 6 9 6 4 6 8 18 15 7 5 3 3 7 100 4 0 1 2 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 90 90 s 1H | 76 76 m 3H | 76 75 s 1H | 75 74 m 2H | 74 74 dd 1H J 26 88 | 69 69 d 1H J 89 | 67 66 s 1H | 60 59 s 2H | 41 40 q 2H J 62 | 23 23 s 3H | 14 13 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C=C[C@@H]1CC[C@@H](N(C)C(=O)OC(C)(C)C)CC1 | ir: 20 13 34 32 35 20 32 20 8 22 18 31 43 28 31 22 10 14 12 7 7 14 9 5 5 10 9 5 4 9 9 7 7 8 9 4 5 8 7 5 13 11 6 3 5 8 6 4 5 9 7 5 13 10 10 6 7 10 6 2 7 14 11 7 10 9 6 4 7 9 5 5 9 12 10 3 10 10 8 8 10 16 16 27 19 15 6 4 9 7 7 7 10 8 6 7 9 11 4 10 14 30 17 11 12 15 8 10 14 16 12 13 14 15 10 24 21 51 37 27 25 34 0 18 37 13 14 22 19 35 24 32 26 65 35 30 42 32 14 14 8 6 11 8 15 26 54 23 15 15 99 100 9 5 6 9 7 3 5 8 6 3 10 9 6 2 5 8 6 2 5 9 5 2 5 8 5 2 6 8 5 3 6 8 4 3 6 7 4 3 6 7 4 3 6 7 4 4 7 7 4 4 7 6 4 4 7 6 3 4 7 6 3 4 7 6 3 5 8 6 3 5 8 5 3 5 8 5 2 6 8 5 3 5 8 5 3 6 7 5 3 6 7 4 3 6 7 4 4 6 7 4 4 7 7 4 4 7 6 4 4 7 7 4 5 8 7 4 6 9 10 7 7 10 10 10 12 8 11 7 23 12 17 99 63 48 28 24 9 11 7 5 7 8 5 4 6 8 5 3 6 7 5 4 6 7 5 4 6 7 4 4 6 6 4 4 6 6 4 4 7 6 3 4 7 6 3 4 7 6 3 5 7 6 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 6 7 4 3 6 7 4 4 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 4 7 6 4 4 7 6 3 5 7 6 3 5 7 5 3 5 7 5 3 5 7; 1HNMR: 69 68 ddq 1H J 9 80 168 | 57 57 dd 1H J 13 169 | 42 41 q 2H J 61 | 34 33 ddddd 1H J 16 36 51 66 79 | 29 28 d 3H J 14 | 24 23 qtd 1H J 13 48 77 | 19 17 m 5H | 16 15 m 4H | 15 14 s 7H | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCc1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1 | ir: 9 7 6 2 1 2 2 1 5 3 8 4 2 2 2 1 1 2 3 5 1 2 3 1 2 4 2 2 3 8 48 19 84 16 23 5 6 13 4 10 13 3 2 1 1 2 1 2 3 1 1 1 1 3 2 2 1 1 2 1 1 1 3 5 47 12 28 57 31 7 3 0 1 3 1 0 1 2 0 3 3 2 0 0 2 1 1 0 2 2 1 1 6 30 3 3 6 2 99 43 3 2 1 42 3 2 2 2 9 6 18 4 4 2 7 25 19 5 4 6 6 5 6 3 3 3 3 6 4 20 15 8 3 2 1 1 2 1 1 2 2 2 2 8 100 18 3 4 7 57 27 7 6 9 3 1 1 1 1 2 5 12 21 10 3 1 1 1 1 0 1 2 1 0 2 1 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 3 1 2 2 1 1 2 3 1 2 2 5 3 13 26 6 17 31 40 9 14 4 4 2 1 1 2 3 3 1 1 2 1 0 2 3 1 1 4 6 28 33 57 9 6 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 t 1H J 22 | 75 74 tt 1H J 9 19 | 74 74 dq 1H J 11 22 | 70 70 s 1H | 39 39 t 2H J 9 | 21 21 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2cnccc21 | ir: 4 3 2 3 3 3 3 3 3 4 3 4 4 16 3 5 3 4 8 18 6 3 2 4 4 4 3 6 7 3 3 3 3 3 8 7 4 3 5 21 29 11 8 4 4 7 7 10 7 3 3 3 2 2 2 3 4 3 3 5 5 3 3 3 3 2 8 13 13 5 11 11 3 5 7 12 6 3 3 2 4 6 100 24 3 3 11 4 0 16 7 8 3 3 4 6 4 2 4 4 6 2 3 4 5 19 2 3 3 3 4 21 4 3 2 2 2 2 3 4 9 9 46 13 21 15 5 4 2 5 5 4 4 7 3 5 4 3 2 2 2 2 4 4 2 14 3 2 12 19 3 2 3 11 4 6 3 3 2 2 10 13 2 2 2 2 2 2 2 3 3 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 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 4 4 2 3 3 2 3 3 2 2 2 3 3 2 3 3 4 2 2 3 2 2 3 5 8 9 13 30 20 9 4 3 3 3 6 49 65 18 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 83 82 dd 1H J 14 50 | 81 81 s 2H | 81 80 d 1H J 14 | 72 72 d 1H J 50 | 57 56 s 1H | 44 43 m 2H | 41 41 dd 2H J 48 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(O)c(CC2CC2)c1O | ir: 10 7 2 10 13 10 8 10 19 24 20 16 29 18 0 9 7 12 11 2 4 2 6 4 5 7 6 4 2 2 3 5 5 2 5 7 5 6 5 5 7 16 12 8 8 5 2 4 2 2 2 4 3 5 27 6 23 1 3 3 2 2 4 6 4 8 13 7 13 8 3 4 2 2 2 2 4 3 2 3 7 7 11 17 32 7 6 4 6 47 24 19 26 14 4 8 3 8 6 3 4 5 16 8 11 8 1 1 2 2 3 2 2 2 2 7 13 15 7 6 6 2 2 1 2 2 5 2 3 3 3 2 4 2 2 2 1 2 2 3 15 4 2 2 2 4 7 12 4 2 5 3 3 1 17 20 4 3 2 2 12 7 2 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 3 2 3 3 2 2 2 2 1 2 2 2 1 1 2 2 1 1 2 1 1 2 3 2 1 2 3 2 2 4 4 3 3 11 6 13 15 14 8 30 79 48 56 93 100 3 1 2 3 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 d 1H J 90 | 70 70 s 1H | 65 64 d 1H J 90 | 39 39 s 3H | 28 28 d 2H J 71 | 19 18 tt 1H J 59 70 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccccc1Cn1cnc2c(NC3CC3)nc(C(F)(F)F)nc21 | ir: 1 6 2 7 2 1 15 3 0 3 2 2 1 1 1 2 2 2 1 1 4 1 1 1 6 1 1 1 1 1 23 1 2 4 6 10 10 5 1 9 6 14 84 43 2 6 5 2 3 7 4 0 37 17 1 3 4 10 5 9 24 2 5 11 4 4 3 19 4 5 1 2 10 5 1 8 4 7 2 1 2 4 6 1 4 5 22 5 4 28 10 3 8 38 13 18 4 6 61 16 25 27 2 5 59 7 5 4 0 2 2 3 5 10 5 4 1 1 2 4 4 2 2 2 1 1 1 2 0 1 1 1 2 3 2 1 14 13 2 4 2 9 7 6 4 3 3 3 59 4 4 15 4 3 1 2 1 1 7 2 2 4 2 1 2 0 1 2 1 0 2 14 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 3 2 1 5 9 19 3 2 11 74 100 42 17 49 21 5 8 4 1 2 1 1 2 1 1 3 2 1 1 12 80 4 3 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 80 80 t 1H J 9 | 74 73 m 2H | 72 71 ddd 1H J 14 78 90 | 71 70 m 2H | 55 55 dt 2H J 8 31 | 31 31 dp 1H J 50 77 | 7 5 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1Cc1ccn(CC(C)N=[N+]=[N-])c1-2 | ir: 1 3 9 3 0 3 8 3 3 6 4 6 7 4 6 7 4 3 5 4 4 5 4 2 1 2 7 1 2 3 1 1 1 6 3 3 1 2 1 0 1 2 1 0 3 5 15 100 86 57 54 12 5 4 2 1 1 2 3 2 2 3 4 6 3 4 7 5 3 2 6 4 4 2 2 9 3 5 3 2 7 14 13 11 6 7 13 7 4 4 7 13 31 7 2 6 14 8 26 9 3 3 4 7 8 3 1 2 2 1 0 1 2 1 0 2 3 5 4 7 3 2 1 2 2 2 3 5 4 1 2 5 12 11 2 2 4 19 6 2 4 6 2 25 45 6 11 6 2 2 4 2 2 2 2 2 3 41 32 5 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 5 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 2 3 3 1 2 2 2 4 3 5 9 4 9 14 24 33 30 19 29 49 30 40 15 13 11 3 2 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 71 m 2H | 70 70 dt 1H J 7 51 | 69 68 dd 1H J 20 71 | 61 61 dt 1H J 9 51 | 43 42 d 2H J 9 | 42 41 ddd 1H J 8 59 110 | 39 39 ddd 1H J 9 59 111 | 38 37 m 4H | 11 11 d 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12 | ir: 2 1 2 2 1 2 2 10 2 3 3 13 3 6 10 6 5 3 3 6 3 41 76 20 1 6 2 1 2 4 7 1 0 2 3 3 2 3 3 2 1 4 11 30 3 2 2 2 1 2 1 2 2 3 6 30 8 6 4 3 2 2 2 0 2 2 2 1 3 3 1 5 2 3 3 8 7 9 4 16 12 3 1 4 2 1 1 5 8 2 1 1 2 1 1 1 2 2 3 2 2 1 1 1 2 6 2 1 1 2 2 6 3 2 2 5 16 6 3 7 19 7 11 18 10 5 1 5 1 4 5 10 2 2 2 21 4 18 3 4 2 2 1 1 4 100 21 14 15 5 5 5 6 4 2 2 1 1 3 2 1 0 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 1 1 1 0 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 3 3 1 17 14 11 54 21 3 5 4 2 2 2 2 13 66 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 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: 84 84 d 1H J 15 | 79 79 ddd 2H J 14 38 76 | 76 75 m 2H | 75 75 m 5H | 71 70 dq 2H J 9 70 | 54 54 d 2H J 9 | 23 23 s 3H | 21 21 s 3H | 16 16 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@@H](Br)[C@@H](O)C[C@H](C(=O)O)C(C)C | ir: 5 6 5 6 4 3 20 15 15 11 7 17 11 19 19 8 7 10 6 17 26 68 81 64 3 7 4 6 6 5 5 4 3 4 3 3 3 4 4 4 2 2 2 2 2 3 3 3 3 1 3 6 5 2 3 2 2 1 2 3 3 2 2 2 4 3 5 5 6 4 2 5 5 6 7 7 11 26 74 89 16 4 9 17 19 33 100 42 13 10 23 11 4 4 12 7 9 3 5 8 5 7 7 6 16 19 23 12 12 10 14 6 5 4 15 6 6 8 8 10 4 5 8 7 6 4 4 3 2 6 6 3 4 2 2 2 2 2 3 3 2 2 2 5 19 26 15 3 0 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 2 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 2 1 1 2 2 1 2 3 2 1 3 4 4 3 5 6 4 4 14 6 12 11 15 20 30 15 8 2 2 3 2 3 2 3 23 19 66 32 18 3 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 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 41 40 dtd 1H J 45 69 78 | 40 39 q 1H J 76 | 38 37 d 1H J 44 | 27 26 tddt 1H J 15 29 75 93 | 21 19 m 3H | 18 17 m 3H | 10 8 m 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCn1cc(-c2ccccc2OC)c2cc(N3CCOCC3)cnc21 | ir: 1 1 1 2 2 3 1 6 4 3 3 3 4 11 9 5 4 2 1 2 2 0 2 2 4 1 10 5 3 11 1 2 2 1 2 2 2 8 39 6 6 15 7 56 10 2 1 5 20 3 1 1 2 0 1 12 6 3 4 3 7 8 4 7 8 19 34 7 7 10 4 3 1 15 5 5 10 2 3 2 2 1 2 4 4 6 1 15 4 1 2 4 20 3 2 4 4 2 1 6 12 5 8 2 2 3 5 53 3 5 6 2 1 2 2 2 3 3 1 3 5 2 5 3 4 4 2 3 2 4 3 1 2 1 1 1 4 10 4 2 7 28 23 45 0 3 2 3 19 29 2 0 1 2 2 3 16 1 1 0 0 3 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 5 2 5 3 1 1 2 2 1 3 6 27 10 13 100 29 10 4 26 8 4 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 16 | 76 75 m 2H | 75 75 q 1H J 7 | 73 72 m 2H | 70 69 m 1H | 54 54 d 2H J 7 | 39 39 s 2H | 38 37 m 4H | 37 37 t 2H J 42 | 36 35 t 2H J 42 | 34 34 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccc(C(F)F)n1 | ir: 2 2 2 2 2 2 2 3 2 2 2 4 7 3 2 3 19 5 7 4 5 19 29 75 7 4 3 2 14 2 2 2 2 3 3 7 2 2 3 2 2 4 2 1 2 4 5 2 47 2 4 3 2 2 2 2 2 2 2 2 2 3 2 2 3 3 2 2 3 1 3 5 4 3 5 2 3 8 18 100 6 4 4 2 22 4 5 2 3 8 1 2 12 2 2 2 2 2 2 2 2 3 5 2 2 3 2 2 2 2 2 2 2 6 3 6 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 8 3 2 1 3 4 1 21 4 4 3 18 1 0 3 6 33 0 4 3 1 2 3 2 3 3 3 8 2 2 3 2 2 2 3 2 1 2 2 2 2 2 3 2 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 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 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 3 2 3 2 3 2 2 21 11 19 5 2 3 2 2 3 5 16 50 72 11 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 81 80 dd 1H J 12 78 | 79 79 dd 1H J 77 97 | 77 76 m 1H | 70 70 d 1H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(OC(COCc1ccccc1)COCc1ccccc1)c1cc(Cl)ccc1Cl | ir: 8 5 8 7 1 10 5 3 7 6 3 5 14 16 1 4 2 3 2 2 1 1 1 2 1 1 1 1 2 4 8 8 2 3 2 2 1 8 9 40 45 15 7 4 1 2 1 1 1 1 1 1 4 6 10 3 2 1 1 1 1 1 6 3 4 7 47 15 10 13 3 9 2 1 4 2 1 2 6 4 2 0 6 6 3 3 57 1 5 3 3 4 2 1 1 1 2 8 5 3 1 0 3 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 8 2 2 1 2 1 1 2 2 1 1 1 1 3 7 14 3 4 22 2 1 2 8 6 5 3 7 20 2 1 1 4 9 2 1 1 1 0 0 2 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 3 1 3 8 8 27 100 20 13 3 3 1 1 3 2 2 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 79 78 d 1H J 21 | 76 76 d 1H J 72 | 75 75 dd 1H J 22 71 | 74 73 m 5H | 73 73 m 3H | 73 73 s 2H | 48 48 p 1H J 62 | 45 44 m 4H | 40 39 dd 2H J 62 110 | 37 36 dd 2H J 62 111 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1ccc(CN2CCOCC2)cc1 | ir: 6 4 4 3 3 4 3 4 3 3 4 3 4 4 14 6 4 15 4 4 4 3 3 3 3 3 6 3 4 4 3 3 4 3 27 4 4 5 4 4 3 3 4 4 4 3 3 5 4 3 4 32 4 4 15 10 23 2 5 11 18 100 9 0 6 6 4 6 0 74 51 5 9 7 4 2 6 6 3 9 8 8 8 6 4 5 3 3 4 4 3 3 5 5 18 8 4 4 8 8 42 5 2 3 5 4 2 3 5 3 3 3 5 4 4 4 5 3 5 5 7 7 8 10 27 8 6 6 9 7 8 14 69 30 6 9 5 9 4 5 4 3 3 4 4 3 3 9 14 3 4 4 13 4 3 4 3 3 3 4 3 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 4 4 5 4 4 3 3 4 4 4 6 10 11 18 9 4 4 4 4 4 4 4 5 4 8 13 14 15 11 47 8 6 5 3 7 74 7 5 3 4 7 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 72 72 m 4H | 41 40 tt 2H J 8 62 | 37 37 m 4H | 35 35 t 2H J 8 | 25 25 m 4H | 15 14 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C(=O)O | ir: 1 0 1 1 0 1 1 1 1 1 3 3 2 2 2 1 1 1 2 2 1 7 12 3 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 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 0 1 4 3 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 3 4 2 1 1 1 1 0 0 1 1 1 1 1 0 0 0 1 2 1 1 0 0 0 1 2 2 0 0 0 0 1 4 6 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 3 3 2 1 5 4 1 0 1 1 0 1 2 96 100 4 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; 1HNMR: 90 90 s 1H | 72 72 dd 1H J 7 87 | 68 67 dd 1H J 22 88 | 67 66 dt 1H J 9 20 | 54 54 s 1H | 39 39 dd 2H J 48 55 | 38 38 s 3H | 30 28 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1 | ir: 4 11 8 14 14 53 29 18 11 15 20 14 11 6 7 7 3 4 3 3 8 12 13 6 19 28 24 4 3 3 4 2 5 4 11 13 5 5 7 4 4 10 45 25 6 9 9 65 4 4 7 9 6 4 5 3 3 4 5 3 6 7 8 17 17 17 16 15 8 6 3 4 3 4 7 10 5 4 5 7 2 2 3 5 2 7 5 3 2 2 7 7 3 3 4 6 40 8 6 8 10 15 47 14 13 21 21 35 33 85 23 10 12 20 11 42 13 6 4 6 10 7 16 14 28 5 8 10 5 10 36 10 19 21 13 6 6 7 13 5 4 35 36 25 7 3 2 6 5 0 8 100 35 30 15 14 6 5 4 6 3 5 4 3 2 2 2 2 2 1 2 2 2 2 2 3 2 2 2 2 2 2 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 4 4 6 4 4 3 4 5 8 5 3 5 6 10 7 20 27 46 13 66 46 53 18 19 13 9 6 5 5 4 3 2 3 3 3 2 3 2 3 2 2 3 5 8 29 67 39 12 9 3 2 2 2 2 1 2 4 2 1 3 4 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 1 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 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 88 87 d 1H J 70 | 77 76 ddd 2H J 14 72 88 | 76 75 m 1H | 73 71 m 4H | 71 71 dq 1H J 10 71 | 70 69 t 1H J 8 | 43 42 ddd 2H J 22 116 168 | 40 39 m 5H | 38 37 m 1H | 35 34 m 1H | 29 28 m 2H | 21 20 m 2H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(-c2ccnc(NC(=O)OC(C)(C)C)c2)n1 | ir: 17 44 10 7 6 3 4 3 7 4 4 3 1 2 3 1 1 1 2 1 2 4 9 8 4 1 3 3 6 3 15 13 8 20 15 24 20 29 6 0 1 3 2 1 2 42 4 1 37 3 1 1 1 1 2 5 1 2 1 0 1 6 4 8 6 1 3 6 16 22 1 1 2 9 3 2 4 4 1 1 7 25 7 7 4 6 4 1 1 1 1 1 1 5 4 1 3 4 3 7 2 2 0 1 2 1 0 1 2 3 0 1 2 1 1 2 4 5 2 11 11 7 3 3 4 1 0 2 5 7 13 34 5 4 4 1 2 1 7 23 4 10 57 1 2 10 10 30 35 19 17 100 5 8 17 58 6 6 12 6 2 1 3 7 14 4 1 0 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 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 2 1 1 2 1 1 1 0 1 2 1 1 2 4 3 4 18 2 7 18 41 9 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 6 13 40 7 2 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 87 87 s 1H | 85 84 d 1H J 53 | 83 82 dd 1H J 12 76 | 82 82 dd 1H J 11 77 | 80 80 d 1H J 21 | 79 79 t 1H J 77 | 77 77 dd 1H J 22 51 | 40 40 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc(Nc2ncnc(CCc3ccc4[nH]ncc4c3)n2)cc1 | ir: 2 2 2 3 2 2 3 3 2 4 2 20 3 4 6 17 4 8 3 2 12 14 2 2 3 1 1 2 3 4 5 4 2 2 4 3 4 1 1 2 3 3 2 2 2 2 1 3 8 5 4 6 8 16 12 27 100 16 5 2 3 4 2 0 2 3 2 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 13 10 4 2 3 3 1 3 2 5 3 3 3 2 9 8 3 2 9 19 14 2 2 1 1 1 2 21 7 3 3 2 2 3 1 1 2 3 4 3 3 6 8 3 2 2 3 2 1 2 1 1 1 1 1 2 3 3 53 4 4 8 22 4 2 6 10 7 6 8 12 63 13 2 1 1 2 1 0 9 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 8 4 11 17 8 7 2 3 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 3 13 18 23 14 10 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 s 1H | 83 83 d 2H J 48 | 77 76 dq 2H J 14 73 | 75 74 m 2H | 73 73 m 2H | 71 70 ddt 1H J 8 18 75 | 30 29 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=O)CCCCCCCCC(=O)C(=O)OCC | ir: 7 7 4 4 1 5 2 5 6 5 3 5 8 8 4 5 6 4 5 7 21 9 3 4 2 2 0 1 7 6 34 8 8 5 3 9 3 3 9 10 16 5 8 3 5 1 2 3 4 1 2 3 4 5 2 3 3 5 2 1 1 1 4 3 6 4 3 3 2 1 1 3 6 6 7 4 2 3 6 32 100 54 11 5 2 5 2 1 0 1 1 1 6 11 3 2 1 1 1 3 4 3 6 7 27 30 32 35 17 11 13 10 1 11 24 7 6 6 27 44 15 10 9 5 3 12 6 9 12 5 8 19 48 65 33 14 11 10 10 13 12 12 5 5 8 6 8 13 3 4 3 1 1 2 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 1 0 1 0 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 3 3 5 2 6 9 11 6 13 6 7 6 5 6 8 9 27 33 21 12 5 3 2 1 1 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 43 43 q 4H J 71 | 28 28 t 4H J 84 | 17 16 tt 4H J 75 84 | 14 12 m 14H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(C(=O)n2ccc3ccccc32)C1(C)C | ir: 10 4 1 2 4 2 2 2 4 4 10 7 6 4 2 4 3 3 2 4 4 5 14 6 9 9 37 62 18 3 5 4 4 3 8 5 4 8 5 4 3 6 21 74 10 5 42 29 5 2 3 8 4 8 6 5 2 1 4 12 30 5 3 4 3 2 8 4 7 9 33 10 11 4 6 10 5 2 4 4 2 2 4 11 3 4 5 20 5 3 12 7 2 3 7 19 16 3 6 6 5 18 9 7 34 12 5 3 2 4 4 3 1 3 10 6 3 9 9 12 4 4 5 3 1 4 6 6 2 3 6 7 7 21 15 37 4 9 21 4 3 92 33 10 13 100 6 6 6 2 2 9 22 67 5 48 71 13 5 0 3 34 3 1 2 4 2 1 2 3 2 1 2 3 3 1 2 4 3 2 3 4 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 2 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 6 5 4 2 2 5 3 2 3 4 4 4 8 25 28 22 73 43 54 34 39 21 19 5 4 5 3 2 4 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 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 2 3 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; 1HNMR: 79 79 m 1H | 78 78 m 2H | 75 74 td 1H J 12 67 | 72 71 td 1H J 14 69 | 67 67 dd 1H J 11 54 | 31 30 tp 1H J 16 29 | 11 11 d 6H J 15 | 11 10 d 6H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc2c(cn1)cc1n2CCC1 | ir: 3 9 20 2 2 1 2 2 2 1 0 5 2 1 0 2 11 17 3 2 3 1 1 2 1 1 1 1 7 3 4 2 2 16 26 26 8 3 1 5 4 6 15 13 11 7 4 2 2 7 2 3 1 1 2 11 3 18 7 3 2 0 1 2 1 1 2 2 1 0 40 6 7 10 16 6 3 1 2 1 1 1 1 1 1 2 5 3 0 1 1 2 1 1 1 15 36 8 4 2 1 1 3 3 1 1 4 6 55 4 8 20 100 17 10 9 5 3 3 2 1 1 2 2 3 8 8 10 3 4 4 3 2 2 1 1 1 1 1 0 1 1 1 2 1 1 1 7 10 16 15 11 2 3 11 16 3 1 1 1 2 1 26 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 2 4 9 3 2 2 2 1 2 16 17 4 12 14 39 24 35 8 3 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 87 t 1H J 16 | 85 84 dd 1H J 13 44 | 73 73 d 1H J 44 | 63 62 m 1H | 41 40 t 2H J 41 | 28 28 t 2H J 58 | 22 22 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=NCC(O)COCCCCCc1ccccc1 | ir: 34 9 2 5 19 14 15 9 6 8 8 3 2 2 3 2 2 4 1 6 3 2 5 4 3 1 2 1 2 1 8 6 1 1 1 1 4 4 3 20 13 5 4 4 3 1 4 4 1 2 1 1 1 1 1 3 5 4 3 2 1 1 1 3 2 5 7 14 18 6 5 6 4 5 4 5 4 3 5 2 1 2 3 2 6 13 58 100 38 9 3 4 5 5 2 2 2 4 2 2 3 4 3 3 2 4 3 5 2 2 1 1 4 1 1 1 1 1 2 2 2 2 2 1 2 2 1 1 1 1 1 1 1 1 7 24 2 1 1 1 1 2 5 26 3 1 1 1 1 0 1 12 2 1 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 5 2 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 0 0 1 0 1 0 0 1 1 0 1 1 2 2 2 1 1 3 2 1 3 3 2 3 9 5 9 32 16 4 3 4 1 2 6 55 49 5 2 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; 1HNMR: 73 72 m 3H | 72 71 m 2H | 40 39 dtd 1H J 48 56 105 | 38 37 dd 1H J 48 115 | 36 35 dd 1H J 49 114 | 35 34 m 3H | 33 32 dd 1H J 55 108 | 28 28 d 1H J 57 | 26 26 tt 2H J 9 81 | 17 15 m 4H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(Cl)cc2Cl)cc1 | ir: 2 11 4 3 5 4 4 6 5 2 2 7 11 9 10 40 2 5 6 11 7 40 82 12 11 6 4 8 34 4 2 4 6 6 4 2 3 7 6 16 8 13 8 11 5 11 21 6 10 4 17 6 14 17 55 37 22 6 5 2 11 7 9 8 64 54 6 3 2 3 7 6 2 9 4 6 4 1 23 27 7 6 5 21 67 50 9 13 8 5 2 2 1 2 4 16 8 2 0 5 27 7 1 3 2 2 1 10 3 2 0 1 2 5 3 27 17 26 5 12 8 3 7 7 13 21 4 5 4 1 1 2 4 4 3 3 5 2 19 7 10 12 69 17 7 4 13 9 31 11 5 19 5 2 2 8 1 1 1 2 5 3 2 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 3 3 4 9 15 100 31 14 5 0 3 3 2 0 11 33 2 0 1 1 1 0 1 1 1 2 2 3 5 8 16 44 100 6 5 2 1 2 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1; 1HNMR: 81 80 m 2H | 79 79 m 2H | 78 77 dd 1H J 15 79 | 76 75 d 1H J 86 | 75 75 m 2H | 74 74 dd 1H J 21 87 | 73 73 td 1H J 16 79 | 70 70 td 1H J 15 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1c(CCCc2cccc(Br)c2)n[nH]c1=O | ir: 11 9 9 10 8 33 31 7 5 2 2 3 1 3 4 2 2 1 2 3 8 5 3 2 10 7 1 3 2 7 11 10 6 11 9 5 4 14 10 20 16 5 4 4 5 10 35 54 5 15 7 4 2 1 1 2 2 1 5 2 1 1 1 2 5 6 4 5 10 7 5 1 1 1 1 2 3 5 3 2 2 3 2 2 4 6 2 1 1 1 1 2 3 13 6 6 19 10 12 6 3 2 2 2 1 1 2 2 1 5 12 5 8 9 9 4 0 11 4 9 4 12 15 9 11 7 3 3 3 2 4 3 2 2 5 3 8 6 2 7 24 5 3 1 3 11 33 19 9 2 1 4 3 13 21 2 2 1 2 8 47 65 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 2 1 2 3 5 3 3 3 3 3 4 7 13 10 21 33 100 21 5 3 3 2 2 4 2 2 2 2 2 1 1 2 3 2 3 2 3 5 16 13 28 51 16 5 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 ddd 1H J 13 22 81 | 73 73 td 1H J 10 21 | 72 72 t 1H J 79 | 72 71 m 1H | 39 38 q 2H J 73 | 27 26 q 4H J 78 | 20 19 p 2H J 79 | 13 12 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1C[C@H](C)CN(c2ncnc(Cl)c2F)C1 | ir: 1 4 3 1 1 1 1 1 1 2 1 1 3 6 3 0 0 2 1 1 0 1 2 6 0 1 1 1 0 1 1 0 0 1 1 1 2 1 9 67 1 1 3 5 1 3 3 2 3 4 1 1 1 5 1 0 1 1 1 1 1 1 2 0 0 1 0 0 1 1 1 3 3 9 5 1 2 1 0 1 3 2 0 0 1 1 1 4 1 1 0 0 1 1 24 3 3 14 4 3 4 10 7 6 3 3 3 2 1 1 0 1 1 1 0 1 2 2 3 1 2 2 1 1 1 1 1 1 1 4 1 1 1 0 1 1 1 1 0 1 0 0 0 1 1 1 2 42 8 1 1 1 1 0 1 12 100 1 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 2 1 2 3 6 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 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 1 0 0 0 1; 1HNMR: 85 84 s 1H | 38 37 dd 2H J 35 126 | 35 34 dd 2H J 62 126 | 19 18 m 2H | 16 16 dt 1H J 53 130 | 13 13 dt 1H J 81 128 | 9 9 d 6H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCCCOC(=O)[C@H](C)N | ir: 2 1 3 1 2 1 1 1 1 4 6 5 3 1 1 2 0 1 1 0 0 1 1 0 0 1 1 5 1 1 0 1 1 1 1 1 2 2 2 4 3 2 4 2 1 2 1 1 1 2 2 5 6 3 7 4 3 1 1 1 4 2 5 1 3 5 8 19 20 11 55 100 13 2 4 2 2 11 35 37 20 7 5 2 40 2 3 2 1 1 1 2 1 1 2 4 6 3 2 2 2 1 2 2 1 1 1 6 13 3 6 13 1 4 3 6 5 9 3 13 8 13 6 37 18 11 7 11 9 8 7 20 16 65 44 10 9 6 8 1 1 2 2 5 23 5 2 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 6 5 4 2 3 3 5 7 6 10 12 6 2 2 1 1 1 1 2 1 1 1 2 5 7 5 19 12 18 31 21 23 15 9 7 20 18 8 2 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 41 40 m 2H | 40 40 d 2H J 65 | 38 37 h 1H J 63 | 17 16 m 2H | 15 14 d 2H J 60 | 14 13 m 2H | 13 12 m 17H | 9 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCCF)n2)c1 | ir: 3 2 8 4 5 10 7 3 2 2 2 3 6 5 4 4 6 6 15 36 6 4 13 5 8 3 2 2 2 3 3 3 10 5 3 1 2 2 3 2 4 4 2 2 1 3 3 3 5 7 4 0 15 81 40 15 2 3 6 3 4 2 2 4 4 7 3 11 15 11 4 3 5 3 2 1 2 1 2 2 2 3 3 3 4 10 14 7 25 8 7 5 2 2 3 4 2 5 10 9 3 2 3 5 14 20 2 4 5 7 4 2 2 1 1 2 3 2 3 2 6 6 12 3 2 2 5 7 3 8 2 2 2 2 1 1 2 5 2 2 17 4 5 8 100 11 4 7 15 5 14 4 5 10 4 23 8 53 3 4 3 4 8 61 5 2 3 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 4 3 1 1 2 2 2 4 2 2 1 2 4 5 21 15 13 21 49 18 2 2 3 2 2 2 2 2 1 2 2 1 1 2 2 2 2 2 2 2 2 4 19 35 86 26 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 s 1H | 85 84 s 1H | 79 79 dd 1H J 50 92 | 75 74 ddd 1H J 12 22 79 | 74 73 t 1H J 78 | 73 72 td 1H J 11 21 | 72 71 ddq 1H J 10 22 77 | 71 70 ddd 1H J 22 93 103 | 67 67 dd 1H J 22 121 | 48 48 t 1H J 35 | 47 47 t 1H J 34 | 45 44 d 2H J 9 | 43 43 t 1H J 34 | 43 43 t 1H J 34 | 30 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | ir: 4 6 4 2 0 0 1 1 2 4 2 2 1 3 1 2 1 1 1 0 0 1 1 1 1 1 1 2 2 4 11 10 9 14 8 10 7 4 5 17 63 63 26 17 17 4 6 5 3 3 1 11 5 2 1 1 2 1 1 1 1 3 6 9 10 11 4 22 15 13 18 2 8 2 1 2 1 5 12 29 54 33 3 2 2 2 0 1 1 1 2 6 2 2 1 2 1 1 1 1 2 1 1 5 6 0 2 1 0 1 2 2 7 5 7 5 2 3 1 2 2 2 2 3 3 4 3 5 9 3 8 23 8 10 13 57 14 0 1 2 2 0 7 12 9 12 24 44 10 3 3 4 6 12 5 1 1 0 0 2 20 10 2 1 1 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 1 1 0 0 1 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 1 1 1 2 4 0 3 3 10 8 17 50 100 12 12 0 3 4 1 1 3 5 1 2 2 8 6 17 7 6 2 3 6 33 12 24 18 11 2 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 91 s 1H | 75 74 m 4H | 73 72 m 15H | 72 71 m 1H | 47 47 d 2H J 53 | 41 41 tt 1H J 36 53 | 34 33 dd 1H J 37 154 | 32 31 dd 1H J 35 154 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(=O)C(C)(C)SN(C)C(=O)Cl | ir: 4 4 2 2 6 3 1 1 1 1 1 0 0 1 1 0 4 5 1 0 0 1 2 0 0 5 24 47 14 3 14 5 2 2 22 5 2 1 1 1 1 0 1 1 1 0 1 2 1 0 0 1 1 0 1 2 1 1 1 1 4 1 4 5 2 1 2 1 1 1 7 22 19 2 1 2 5 2 1 1 1 1 1 4 2 1 1 2 3 3 2 4 2 1 1 1 1 1 2 1 1 1 2 2 3 5 6 7 3 4 1 69 20 7 7 3 3 3 5 6 3 20 12 4 2 2 2 1 3 12 5 5 1 3 1 1 2 2 3 1 9 97 100 3 3 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 5 4 1 1 1 1 1 2 2 2 2 4 10 20 22 6 4 3 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 32 32 s 3H | 28 27 p 1H J 61 | 16 16 s 6H | 11 11 d 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccn(-c2ccc(F)c(C(F)(F)F)c2)n1 | ir: 7 8 7 4 1 2 4 3 0 4 4 3 1 17 13 8 9 4 5 3 1 2 3 2 1 2 2 1 1 2 1 1 1 2 1 1 1 8 1 1 1 2 2 0 2 2 2 2 3 21 15 7 6 4 18 10 1 1 2 1 1 1 1 1 1 1 1 1 15 3 1 1 3 2 1 1 2 1 1 2 10 2 1 1 1 3 3 2 2 2 1 1 5 3 3 1 2 2 1 17 28 1 2 1 0 6 0 1 4 4 0 1 1 1 1 2 4 3 1 1 4 2 1 2 3 1 0 2 2 1 1 5 2 5 4 4 2 2 3 3 23 2 14 2 1 5 4 2 5 22 5 4 4 5 2 8 16 76 26 8 4 3 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 3 2 3 3 6 5 22 7 29 4 4 3 2 1 1 1 2 1 1 1 1 1 2 2 70 2 2 2 2 2 2 2 2 0 9 8 100 79 8 1 3 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 80 ddq 1H J 9 20 30 | 79 78 d 1H J 29 | 77 76 ddd 1H J 22 37 75 | 74 73 dd 1H J 76 102 | 62 62 d 1H J 29 | 41 41 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CSc1c(N)[nH]c(SCc2ccccc2)nc1=O | ir: 3 4 6 4 3 3 2 8 5 4 4 3 6 6 3 4 5 4 5 5 3 3 7 9 5 5 4 5 8 5 5 3 3 3 5 4 5 26 13 4 4 4 3 9 15 5 4 2 7 20 58 51 19 8 9 7 6 1 4 4 3 2 3 3 2 1 6 8 9 10 5 4 3 2 5 3 3 4 3 3 3 3 9 6 5 3 3 4 15 7 4 3 2 2 3 3 3 19 5 2 2 2 2 2 2 2 3 2 2 3 5 6 10 41 7 3 2 2 3 2 3 2 3 2 2 2 3 2 2 3 3 3 3 12 7 7 3 8 15 9 1 4 10 4 2 6 6 0 1 18 76 100 20 2 2 8 19 81 10 6 6 0 3 6 3 1 2 3 2 1 2 6 3 1 4 3 2 2 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 2 3 3 7 7 6 5 33 11 5 3 3 4 2 2 3 2 3 2 3 3 3 3 3 6 23 28 13 4 4 4 3 9 44 10 5 14 26 8 8 7 6 3 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 93 93 s 1H | 75 74 dq 2H J 11 75 | 73 73 m 2H | 73 72 m 1H | 66 66 s 2H | 44 44 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2ncccc2C(F)(F)F)cc1N | ir: 1 2 1 2 0 1 3 2 2 11 5 9 15 4 6 2 1 1 1 1 3 0 1 1 1 6 1 1 1 1 0 0 1 1 1 0 1 4 5 10 3 2 1 0 1 1 1 0 0 1 1 0 0 0 1 4 4 2 1 3 1 1 5 2 2 7 6 7 3 6 2 0 1 1 1 3 1 1 1 2 3 6 3 2 5 2 1 0 1 2 6 0 1 1 0 0 0 5 1 46 8 1 0 0 0 1 0 0 0 0 2 3 18 2 6 0 1 1 1 6 2 1 0 0 1 2 1 0 2 1 3 24 4 1 1 1 1 3 8 1 1 0 0 1 7 13 2 1 1 1 1 4 10 9 14 4 5 19 100 17 4 1 1 3 5 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 2 2 4 6 25 10 3 1 1 0 0 1 0 0 0 1 0 0 0 0 1 2 6 45 0 1 1 0 0 1 2 6 2 4 3 46 5 10 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; 1HNMR: 86 85 dd 1H J 21 38 | 80 80 d 1H J 86 | 79 79 ddt 1H J 13 35 104 | 76 76 dd 1H J 22 86 | 74 73 m 2H | 71 71 s 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C(=O)N(C(C)(C)c1ccccc1)C2O | ir: 10 7 4 4 8 4 3 5 2 4 5 6 6 8 10 17 7 3 5 5 5 4 3 1 1 2 5 2 3 5 24 20 22 8 3 4 5 4 8 12 31 37 30 18 15 3 2 3 2 1 2 2 10 19 13 9 5 1 2 2 2 2 4 8 9 4 8 9 14 14 5 5 2 2 5 4 5 5 14 7 31 33 30 4 5 11 29 37 20 19 15 5 6 2 6 5 3 5 6 4 2 3 2 2 1 1 2 2 1 1 2 2 7 20 3 3 2 3 4 5 5 10 17 15 4 12 11 7 3 11 45 17 49 15 11 26 17 3 22 35 2 3 4 5 25 25 4 5 16 37 12 5 26 11 11 22 1 1 1 0 2 9 3 1 1 1 1 0 1 1 1 1 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 2 3 3 1 2 1 2 1 2 1 3 3 6 5 15 22 53 52 100 95 6 6 4 4 4 18 97 36 4 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 dd 1H J 7 83 | 74 74 d 1H J 27 | 73 72 m 3H | 73 73 s 3H | 69 69 dd 1H J 27 83 | 58 58 d 1H J 38 | 48 48 d 1H J 38 | 38 38 s 3H | 18 18 s 3H | 17 17 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(=O)N[C@@H]1CCc2ccc(N)cc2C1 | ir: 24 22 15 24 30 20 13 11 9 10 9 10 7 9 6 4 12 6 3 5 9 12 7 7 5 4 3 10 19 9 6 12 16 27 21 21 12 12 17 9 7 7 5 3 5 5 5 5 5 8 8 2 11 60 40 6 3 1 2 4 2 4 2 2 2 3 2 20 10 3 4 3 2 4 5 2 1 2 4 25 10 4 2 1 2 1 6 8 1 2 2 3 5 14 5 6 2 2 2 3 1 1 1 2 1 2 2 7 9 2 4 3 3 4 7 6 10 7 6 4 4 3 2 3 3 3 4 4 3 1 1 2 4 4 1 1 2 1 2 3 2 5 8 9 47 86 53 24 3 4 2 6 8 28 18 45 100 33 7 2 3 1 10 46 8 4 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 3 3 1 6 6 5 6 4 17 15 6 19 36 14 2 1 2 2 2 1 2 1 1 1 1 1 2 3 5 4 22 33 6 8 12 25 39 44 10 10 5 3 54 79 4 4 4 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 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 69 68 dt 1H J 9 83 | 66 65 m 2H | 60 59 d 1H J 92 | 38 37 dtt 1H J 40 68 92 | 37 37 s 2H | 30 29 m 2H | 29 28 dddd 1H J 8 60 86 154 | 27 26 ddd 1H J 9 70 148 | 23 22 p 2H J 71 | 21 20 dddd 1H J 38 60 88 137 | 19 18 ddt 1H J 62 86 137 | 11 10 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc(Cl)cc(N(C)C)n1 | ir: 1 1 0 1 2 1 1 1 2 2 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 2 10 40 18 5 3 1 1 1 1 1 1 0 1 1 1 1 2 2 1 0 1 1 1 0 2 4 2 1 4 14 8 5 12 4 1 3 2 2 3 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 3 5 5 3 2 1 1 1 1 0 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 0 2 1 2 1 2 2 1 1 1 2 5 1 1 1 2 3 4 2 1 1 2 1 15 12 1 2 34 100 3 1 0 1 1 1 0 1 1 1 1 5 13 62 31 6 2 1 1 1 2 1 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 3 10 3 8 18 4 2 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 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 0 0; 1HNMR: 63 63 s 1H | 31 31 s 6H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Cc1nc(Cl)cc(-c2ccc3[nH]ccc3c2)n1 | ir: 4 4 11 23 8 3 2 2 3 2 2 2 1 2 4 2 3 2 3 3 4 36 10 17 3 10 9 2 1 2 2 3 6 9 2 1 1 2 3 2 3 6 2 3 3 2 2 4 3 3 4 3 5 23 5 4 3 15 7 5 2 5 3 5 12 26 6 5 5 64 6 7 2 1 2 2 3 3 3 4 2 1 2 3 4 9 20 10 9 2 7 4 2 5 2 6 6 8 3 3 7 10 25 40 19 12 4 3 5 2 0 6 4 4 2 2 2 2 4 4 4 7 3 3 3 3 4 3 3 7 2 3 2 1 1 2 5 6 1 4 8 5 100 5 54 3 3 2 6 6 2 1 11 29 17 5 8 58 6 3 2 1 2 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 2 2 3 3 2 2 2 2 5 5 5 21 36 13 17 13 20 5 7 5 3 2 2 2 2 1 2 1 1 1 1 1 1 1 1 2 2 3 3 5 14 7 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 97 96 d 1H J 66 | 80 80 t 1H J 22 | 79 78 dd 1H J 21 89 | 79 78 s 1H | 75 74 d 1H J 87 | 73 73 dd 1H J 32 67 | 70 70 m 1H | 44 44 s 2H | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(CF)C1CCNC1 | ir: 2 1 1 1 1 1 2 2 1 1 2 2 3 2 5 5 3 4 1 6 4 3 1 4 3 1 3 2 4 4 3 5 3 3 4 3 2 1 5 4 2 10 15 6 7 19 7 9 8 6 7 7 7 8 18 13 19 21 16 13 11 11 15 16 9 19 16 24 9 10 12 11 9 9 14 14 11 23 12 10 11 11 6 5 6 5 2 3 2 2 2 2 2 4 2 1 2 1 3 4 3 3 4 7 3 8 11 16 46 23 37 29 47 22 17 17 16 12 10 3 9 11 16 26 13 9 13 7 6 8 23 17 49 17 31 40 20 2 2 4 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 0 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 0 1 1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 2 3 3 2 2 3 2 2 4 3 6 2 3 5 4 2 1 1 1 1 1 1 1 3 2 3 7 23 38 47 25 27 94 53 56 54 62 100 72 36 18 8 5 3 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 46 45 dd 0H J 22 106 | 45 44 dd 0H J 22 106 | 44 43 dd 0H J 22 106 | 43 42 dd 0H J 22 106 | 32 31 dd 2H J 36 65 | 31 29 m 3H | 29 28 m 1H | 28 27 ddd 1H J 21 39 129 | 25 24 m 1H | 20 19 th 1H J 20 59 | 19 18 dtd 1H J 23 40 136 | 17 16 dtd 1H J 24 41 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C(=Cc2ccc(Cl)cc2)CC23OC2C=CC=C13 | ir: 10 2 2 1 2 5 5 1 1 1 3 1 0 1 2 7 2 1 4 1 0 1 2 3 1 3 1 0 3 18 1 1 2 2 1 1 1 3 53 8 2 5 1 1 8 16 18 14 3 3 3 2 1 5 31 6 17 7 2 4 8 17 3 1 10 2 2 6 4 2 1 1 2 1 1 0 1 1 1 1 3 10 5 2 2 6 3 3 8 2 1 2 4 11 3 6 25 8 2 1 2 8 5 2 3 4 6 1 1 1 0 1 1 1 0 1 1 1 1 2 2 4 10 15 28 2 4 8 18 3 1 2 3 1 2 17 1 1 1 1 1 1 3 3 26 7 4 1 7 54 1 4 12 0 1 5 4 1 1 4 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 2 2 1 1 2 2 2 2 10 55 100 46 12 3 6 3 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 75 d 1H J 9 | 75 74 m 4H | 73 73 dt 1H J 12 73 | 62 61 ddd 1H J 17 72 90 | 60 60 ddd 1H J 13 44 92 | 39 38 ddd 1H J 9 18 44 | 29 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=S)C1=CC(C)(C)Oc2ccc(C#N)cc21 | ir: 2 3 3 1 2 4 1 1 1 1 0 2 3 2 1 1 2 1 2 5 4 4 1 1 1 4 5 9 73 87 23 11 8 7 26 3 8 3 5 7 6 1 1 2 3 1 1 2 2 1 2 3 1 0 6 39 4 1 2 2 1 0 5 6 7 8 12 4 2 2 2 9 10 1 1 1 6 5 2 1 0 0 1 1 1 2 3 9 1 1 1 3 3 2 5 3 1 1 2 2 2 2 10 2 3 11 10 2 5 5 3 5 6 8 7 6 4 11 5 3 11 25 8 6 7 9 3 16 11 11 6 2 1 2 4 1 1 2 2 1 4 23 50 54 15 17 10 4 6 16 10 2 1 4 8 2 2 3 5 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 5 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 1 1 1 1 2 3 4 2 1 1 3 2 0 1 4 2 1 6 22 37 4 63 100 40 5 3 2 2 2 2 1 1 2 1 1 1 1 2 1 1 1 2 2 4 4 12 45 27 7 8 2 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 95 94 t 1H J 38 | 78 78 d 1H J 22 | 77 76 dd 1H J 21 76 | 71 71 d 1H J 77 | 61 61 hept 1H J 10 | 36 35 qd 2H J 38 68 | 15 15 d 5H J 10 | 14 13 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(C)(C)C(Br)C(=O)O | ir: 0 0 0 0 0 0 1 1 2 1 1 2 0 1 3 3 3 4 2 1 3 100 7 5 2 3 3 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 1 0 1 1 1 1 1 1 3 0 0 0 0 1 1 1 1 2 3 5 1 1 1 1 1 1 3 5 2 1 2 1 0 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 1 0 1 2 2 2 1 1 1 0 1 0 0 1 1 1 1 0 0 0 0 0 0 0 1 6 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 2 1 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 41 40 dq 1H J 15 29 | 36 36 d 1H J 117 | 34 34 d 1H J 117 | 32 32 s 3H | 12 12 d 3H J 14 | 12 12 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCO)c1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1 | ir: 4 3 4 7 9 12 10 12 8 12 17 7 7 11 15 12 11 13 16 14 6 8 8 12 3 11 83 12 8 5 3 1 6 5 7 8 17 43 2 3 2 2 2 2 3 2 3 3 5 9 12 15 14 74 100 4 6 3 10 1 3 4 5 7 5 5 15 41 37 5 9 4 7 6 7 3 12 6 2 7 3 3 10 14 17 37 39 21 26 33 29 19 44 27 20 35 17 13 11 10 9 11 7 9 5 2 2 2 2 3 1 5 4 3 2 2 6 3 2 7 4 7 12 8 18 8 3 5 4 3 2 4 10 7 1 6 6 5 10 19 4 4 8 27 42 74 12 9 8 36 11 5 9 7 3 4 2 4 4 4 4 73 47 18 5 3 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 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 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 3 3 3 2 2 5 5 8 11 23 33 54 93 36 82 11 12 50 27 7 19 6 3 2 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 82 82 s 1H | 74 73 s 4H | 73 72 m 2H | 72 71 dddd 1H J 22 37 88 101 | 70 69 d 1H J 7 | 57 56 m 1H | 43 43 t 1H J 58 | 38 37 q 2H J 63 | 36 35 t 2H J 65 | 32 31 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1nc(-c2ccccc2F)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)n1C1CC1 | ir: 4 5 4 6 5 5 3 5 4 5 3 4 6 11 6 11 11 7 3 4 2 4 5 11 4 4 3 3 4 3 2 4 9 6 3 5 3 4 5 8 3 5 12 11 9 3 2 2 3 4 2 4 2 1 2 6 4 1 2 2 1 1 2 3 6 5 8 4 2 3 9 4 8 5 5 5 3 2 4 2 2 4 5 2 3 2 2 3 17 4 2 2 1 2 1 1 1 1 2 1 4 2 3 2 9 3 3 9 7 1 2 4 1 2 2 4 1 2 3 2 1 1 1 1 2 4 3 8 2 1 2 1 1 2 3 2 2 15 1 1 1 54 1 3 2 1 2 3 4 2 4 5 6 9 19 30 32 24 4 2 3 2 2 1 1 2 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 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 2 1 1 1 1 2 3 2 1 1 1 1 1 1 2 2 4 6 3 1 4 3 4 35 12 4 3 4 2 2 1 1 1 1 1 1 1 1 2 8 4 20 2 2 2 2 1 1 2 2 0 0 5 100 91 7 0 0 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 80 80 d 1H J 21 | 80 79 dd 1H J 22 68 | 79 79 d 1H J 68 | 78 78 ddd 1H J 12 37 94 | 74 74 m 1H | 74 73 m 2H | 66 65 s 2H | 44 44 p 1H J 31 | 36 35 dt 1H J 81 163 | 33 33 s 1H | 17 17 m 2H | 15 14 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Oc1ccc(Cl)cc1)N1CCc2cc(C#CCCCO)c(F)cc21 | ir: 3 5 7 6 4 2 3 5 8 5 3 4 3 2 2 1 1 1 1 0 1 1 2 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 2 1 1 1 1 1 3 7 4 12 22 10 6 2 2 1 1 3 4 2 3 7 15 26 16 4 1 2 1 1 1 1 1 1 3 3 3 2 4 5 6 9 15 27 29 28 16 15 100 9 3 13 1 2 2 2 1 1 1 7 0 1 1 0 2 2 1 2 2 1 2 4 3 1 2 3 2 2 1 3 2 2 1 1 3 1 1 2 1 1 0 0 1 1 0 14 1 1 0 2 6 11 10 4 3 3 4 5 18 12 1 1 1 1 0 1 2 30 3 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 2 2 3 2 2 2 1 1 1 3 6 10 11 15 15 22 15 6 2 4 5 4 21 15 2 3 2 2 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 74 m 2H | 73 72 m 4H | 41 40 t 2H J 43 | 37 36 td 2H J 47 56 | 33 31 qtd 2H J 9 43 137 | 28 28 t 1H J 48 | 26 25 t 2H J 61 | 18 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(Nc2ccc(Cl)cc2)c(=O)c1=O | ir: 1 1 3 2 2 2 3 2 1 6 7 3 8 21 38 12 1 5 4 1 1 2 3 1 1 4 8 5 5 4 4 2 5 5 3 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 10 31 50 12 6 3 1 3 3 2 1 4 7 2 1 2 4 6 3 3 2 2 1 2 11 10 1 2 2 1 1 2 2 1 2 4 2 1 1 2 2 1 1 4 3 2 1 2 3 1 1 2 4 12 2 3 2 0 1 3 1 0 1 3 2 0 2 4 2 15 5 5 2 1 2 2 1 1 2 3 1 2 11 3 1 1 2 2 1 1 2 2 4 22 3 2 1 3 9 3 3 4 3 2 1 6 2 2 1 1 3 5 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 2 1 5 4 4 7 8 5 3 2 3 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 100 91 6 4 5 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 73 73 m 2H | 71 70 m 2H | 69 69 s 1H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(Cl)ncnc2cc1OCCBr | ir: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 39 5 2 2 3 3 2 2 3 2 5 4 4 2 2 2 2 2 3 6 5 2 4 3 1 2 5 8 40 5 0 5 6 2 1 2 3 2 1 2 3 2 2 4 7 4 2 10 6 26 3 2 2 2 2 2 2 1 1 2 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 27 2 2 2 2 2 4 4 2 8 14 2 1 2 3 2 2 4 22 3 2 2 2 2 2 4 3 2 2 4 2 2 1 2 2 1 1 2 2 1 2 3 27 11 3 4 2 1 1 2 2 1 2 4 3 1 10 30 100 7 4 1 1 2 2 1 2 3 14 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 12 3 4 6 30 12 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 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; 1HNMR: 89 89 s 1H | 75 75 s 1H | 71 71 s 1H | 44 44 t 2H J 35 | 39 38 s 3H | 37 37 t 2H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccoc1 | ir: 20 15 12 14 15 13 12 14 15 14 12 14 16 13 13 14 15 13 13 14 14 13 30 23 16 12 11 16 17 0 100 20 13 14 14 13 14 14 14 14 13 14 13 14 14 13 14 14 14 14 14 14 14 13 14 14 14 14 14 13 14 14 13 13 21 14 13 14 15 20 29 40 14 10 15 16 13 12 15 16 14 12 14 16 19 19 15 15 14 13 15 14 13 13 14 22 33 14 19 15 12 13 15 14 13 15 15 15 17 16 16 14 12 13 16 14 12 15 18 15 12 18 17 14 12 58 19 15 13 14 14 13 13 18 15 13 12 16 18 90 48 12 12 15 15 23 33 36 37 34 15 16 15 14 14 13 13 15 14 13 13 14 14 13 13 14 14 13 13 14 14 13 14 14 14 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 14 14 14 14 13 14 14 14 13 14 15 14 14 15 14 28 16 14 17 30 31 16 29 25 16 14 14 13 13 14 15 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 14 13 13 14 13 13; 1HNMR: 81 81 m 1H | 75 75 t 1H J 16 | 70 70 t 1H J 12 | 27 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1cc(Br)cc(C(=O)c2ccnc(Cl)c2)c1 | ir: 4 4 10 6 3 5 5 6 4 3 9 5 5 5 3 3 3 3 3 4 5 7 5 8 5 4 4 4 7 7 7 7 9 8 5 6 5 21 6 8 3 6 4 6 3 3 3 4 4 5 3 2 3 2 2 2 3 4 4 4 2 2 2 4 6 5 6 11 10 23 33 5 6 8 9 3 3 3 3 2 3 4 2 2 3 5 0 1 53 0 6 4 3 2 3 9 3 3 6 5 15 83 17 14 8 5 6 3 2 3 3 3 2 3 3 4 7 11 11 8 5 6 6 5 4 5 5 15 19 5 4 11 23 7 5 3 3 4 4 3 2 3 44 12 4 3 3 5 3 3 3 4 3 3 3 2 2 3 2 10 5 6 13 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 2 2 2 3 2 2 2 3 4 7 8 10 7 8 8 31 26 9 4 4 3 3 2 3 2 2 2 2 2 2 3 2 3 3 3 3 3 3 2 3 7 11 100 29 5 3 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 2 2; 1HNMR: 85 85 d 1H J 46 | 78 77 t 1H J 21 | 77 76 dd 1H J 22 46 | 76 76 d 1H J 21 | 76 76 t 1H J 22 | 75 75 d 1H J 42 | 75 75 s 1H | 29 29 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Cc2ccc(Cl)nc2)c(C)cc1O | ir: 1 4 3 4 2 4 5 7 15 15 27 11 16 9 3 11 4 2 1 2 3 2 2 5 2 3 3 1 1 1 2 6 3 4 6 7 3 2 4 3 1 2 1 1 2 1 1 3 2 1 3 7 2 5 14 2 2 1 2 2 6 2 1 2 3 4 2 2 5 10 4 11 7 8 2 1 2 1 1 2 1 1 1 2 4 20 17 3 10 3 6 4 9 4 3 2 2 3 2 1 1 1 14 5 2 6 1 1 1 4 5 1 1 1 1 1 1 2 2 1 1 2 2 2 3 6 2 1 4 2 1 3 24 5 1 1 1 7 1 1 1 1 1 1 4 1 1 5 12 2 1 3 4 100 11 0 1 2 2 13 2 2 1 11 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 2 1 1 1 1 1 1 5 6 1 7 14 10 1 2 1 2 11 11 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 dt 1H J 8 18 | 76 76 d 1H J 9 | 75 74 ddt 1H J 9 19 78 | 72 72 d 1H J 78 | 67 66 d 1H J 8 | 41 40 q 2H J 9 | 39 39 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. |
Cc1nc2cc3ccccc3cc2[nH]1 | ir: 1 1 7 1 1 1 1 1 1 1 1 3 5 4 1 1 3 2 2 2 22 100 3 2 2 6 1 1 1 1 1 1 2 1 2 3 1 2 2 1 1 6 76 4 2 1 1 2 1 1 2 2 2 1 4 3 2 3 1 1 1 1 1 1 2 3 30 6 4 7 4 2 1 1 1 4 7 1 1 2 1 1 4 4 1 1 2 1 1 1 2 1 1 1 2 3 3 2 2 2 0 7 10 55 3 4 1 1 5 2 1 2 2 2 2 1 1 1 2 2 3 2 2 3 6 3 1 2 1 1 1 1 1 1 1 1 1 1 21 9 3 2 10 3 24 2 1 2 5 5 21 2 1 2 3 16 2 0 15 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 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 2 2 1 1 1 1 1 2 2 1 1 1 4 3 1 4 6 4 75 31 1 3 2 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 2 3 1 2 3 4 97 20 6 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; 1HNMR: 81 81 d 1H J 22 | 81 80 m 1H | 80 80 m 1H | 80 79 d 1H J 21 | 75 75 m 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1csc(COCCCOC2CCCCO2)c1 | ir: 1 3 2 3 2 3 3 5 2 1 3 2 1 1 1 2 2 2 3 1 1 1 2 1 1 1 2 4 3 3 2 2 2 3 8 6 5 8 10 20 100 7 3 3 2 2 3 5 8 7 2 3 5 6 3 2 2 3 8 2 1 2 4 10 5 4 15 5 5 15 21 10 29 25 11 25 8 27 4 8 33 27 2 0 2 2 3 11 12 4 6 5 3 4 1 2 3 2 1 1 1 1 1 1 1 2 2 2 8 3 6 27 15 25 22 8 4 9 4 3 4 3 5 4 4 3 3 8 11 15 11 10 3 2 1 1 0 0 0 0 0 0 1 0 1 11 24 4 1 1 1 3 10 2 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 2 2 2 4 2 5 3 2 1 2 5 5 9 25 10 3 6 23 24 25 22 4 1 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 dd 1H J 18 53 | 71 70 ddt 1H J 9 18 62 | 70 69 dd 1H J 52 61 | 47 46 t 1H J 34 | 46 46 d 2H J 10 | 38 37 dt 1H J 68 114 | 37 37 m 1H | 36 35 m 4H | 19 18 dt 2H J 65 131 | 18 17 m 1H | 17 16 m 1H | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc2c(c1)CC(c1cc(Cl)cc(Cl)c1)(C(F)(F)F)S2 | ir: 2 3 5 4 4 3 3 3 3 3 3 4 6 8 3 2 2 3 2 2 3 2 3 2 2 2 1 2 2 1 2 22 8 3 3 1 4 2 4 1 2 1 1 2 2 1 1 1 2 1 2 4 4 20 20 29 6 5 6 3 3 2 3 5 4 18 29 26 8 6 4 4 3 3 1 2 2 5 11 9 3 6 28 36 100 28 7 12 3 5 6 4 5 3 2 4 8 27 9 4 10 5 4 36 11 3 3 10 10 7 3 2 1 1 2 2 1 4 3 2 3 2 2 3 5 12 8 8 6 2 2 2 2 2 1 2 1 2 3 8 2 2 1 1 1 1 2 2 45 5 5 0 17 3 2 2 2 4 38 10 10 30 4 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 3 2 2 2 2 1 3 2 5 2 2 3 2 1 4 10 10 10 31 40 21 15 4 5 3 3 3 93 26 7 3 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 d 2H J 22 | 73 72 t 1H J 22 | 72 72 d 1H J 81 | 68 67 dd 1H J 22 82 | 67 66 dt 1H J 9 20 | 63 63 s 1H | 35 34 m 1H | 33 32 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCNCC4)n3)cccc2[nH]c1=O | ir: 5 2 5 2 2 2 2 3 8 5 1 4 6 6 4 4 2 4 1 2 4 9 9 6 55 18 14 5 3 5 4 3 3 3 5 0 8 39 18 8 4 11 3 4 3 8 2 2 4 4 12 4 5 15 10 31 32 4 3 2 2 0 2 4 7 5 8 1 2 1 2 2 3 1 2 2 4 2 1 2 3 4 1 1 1 1 2 4 2 1 2 1 5 2 3 3 6 3 3 14 3 2 4 3 4 2 4 7 4 7 6 3 14 3 3 7 5 3 2 3 2 3 4 12 5 2 2 3 9 6 3 1 2 2 2 1 1 4 4 1 4 7 3 10 5 72 22 14 17 12 7 12 7 36 14 7 12 16 6 3 2 1 1 6 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 2 2 2 2 1 1 1 1 1 1 1 3 4 8 13 10 5 3 2 1 1 1 1 1 1 1 1 1 1 1 1 4 7 39 13 5 2 3 5 6 2 2 2 1 4 100 12 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 2H | 77 76 dq 2H J 14 114 | 75 74 ddd 2H J 12 73 159 | 73 73 t 1H J 73 | 69 69 s 1H | 63 62 s 2H | 38 37 m 4H | 27 27 td 4H J 32 48 | 22 21 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2cccc(N)c2)cc1 | ir: 6 3 4 5 7 4 1 5 1 1 3 1 3 3 2 4 1 3 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 6 19 5 10 1 2 1 1 0 1 1 4 1 3 19 2 4 13 8 8 5 3 1 1 1 0 1 2 0 1 1 1 9 4 3 1 1 0 4 6 1 1 1 1 2 8 2 2 14 4 1 1 2 1 0 1 1 1 1 4 2 3 2 1 4 1 1 2 7 2 2 1 1 0 6 2 1 1 1 2 1 0 2 2 1 1 2 5 1 4 2 2 1 2 5 0 1 2 2 1 1 1 1 2 1 1 3 2 2 4 4 18 8 3 2 6 1 21 1 1 3 11 2 1 1 9 8 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 2 3 4 4 10 44 19 6 3 2 3 1 1 0 1 0 1 1 0 0 1 2 1 6 33 0 1 1 0 0 1 1 0 0 2 100 8 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 2H | 74 73 m 4H | 73 72 t 1H J 21 | 72 71 m 2H | 70 69 dq 2H J 8 87 | 69 68 dt 1H J 21 68 | 43 43 s 2H | 38 37 t 2H J 63 | 32 31 p 1H J 59 | 30 28 m 4H | 27 26 ddd 2H J 56 82 121 | 24 23 d 3H J 9 | 22 21 ddt 2H J 56 82 125 | 19 18 ddt 2H J 56 82 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ncc([N+](=O)[O-])s1)c1cccc([N+](=O)[O-])c1 | ir: 5 2 3 4 1 5 10 4 2 4 6 3 6 13 11 3 2 4 3 2 2 4 6 3 2 2 2 14 9 6 3 14 20 36 8 2 9 3 2 14 51 15 6 1 1 2 2 2 10 12 5 8 13 8 3 8 2 3 2 8 7 5 2 0 2 2 1 1 4 14 3 0 1 2 1 1 23 2 5 6 1 2 1 4 5 14 2 2 3 6 8 1 14 4 2 19 3 2 1 1 1 1 1 3 26 1 1 1 1 1 1 1 1 1 16 2 2 7 4 1 2 3 8 35 29 9 19 70 9 5 22 2 2 1 0 2 4 25 10 4 3 9 1 2 2 0 1 4 5 36 37 2 4 9 4 2 2 39 2 12 20 1 1 2 2 0 1 6 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 2 1 2 5 12 100 15 41 8 3 2 1 1 1 2 1 1 1 1 1 1 1 3 3 1 1 1 5 19 24 25 5 6 6 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 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 90 89 t 1H J 22 | 86 86 s 1H | 85 85 ddd 1H J 12 22 80 | 84 84 ddd 1H J 12 22 90 | 79 78 dd 1H J 81 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(c1)sc1ncc(C(O)CCc3ccccc3)n12 | ir: 4 2 1 4 8 6 2 2 3 3 7 8 4 9 3 4 2 3 1 2 2 2 2 2 2 7 2 2 2 2 4 4 4 4 2 2 4 11 4 7 20 12 7 6 4 2 2 3 3 11 3 3 2 6 14 3 2 2 2 2 2 4 2 3 4 3 4 6 4 6 2 2 7 2 3 3 3 2 5 3 3 4 4 5 4 4 4 9 7 8 7 16 2 3 3 4 5 8 9 3 2 3 5 8 10 9 4 3 3 2 3 4 4 4 8 6 3 2 5 8 3 6 4 3 4 3 2 3 3 2 5 2 2 3 3 9 4 3 3 5 12 0 2 40 5 9 3 1 2 11 4 6 5 4 2 1 1 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 4 3 5 9 8 5 3 5 4 5 4 6 18 13 12 51 100 27 13 12 1 3 6 3 17 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 83 83 s 1H | 79 79 d 1H J 10 | 79 78 d 1H J 77 | 73 72 m 6H | 51 51 tdd 1H J 7 55 63 | 43 42 d 1H J 53 | 29 28 dtt 1H J 9 79 135 | 28 27 dtt 1H J 9 80 135 | 24 24 d 2H J 11 | 24 22 dtd 1H J 64 81 137 | 21 20 dtd 1H J 63 80 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCC1CC2CCC(C1)N2c1ncnc2scc(Br)c12 | ir: 1 3 1 5 3 8 2 8 3 3 3 2 3 2 1 1 7 3 2 3 1 3 2 2 4 6 8 2 2 4 7 2 3 10 5 1 1 1 5 1 2 4 20 14 12 7 3 8 3 3 3 2 4 3 3 1 1 2 2 3 2 6 6 4 6 2 1 1 3 6 3 3 1 2 1 2 4 2 4 2 2 2 2 1 3 5 24 14 7 3 8 8 6 3 5 4 2 6 31 8 4 6 8 12 8 18 17 47 41 9 7 14 9 9 6 8 7 6 0 8 2 5 5 10 12 21 12 10 5 1 0 2 2 1 1 3 2 7 1 1 1 1 1 2 2 5 3 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 3 1 1 1 1 1 1 1 2 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 4 5 6 14 11 5 12 10 46 18 23 15 50 100 60 8 2 2 2 2 2 2 2 10 33 6 3 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 85 s 1H | 77 77 s 1H | 44 44 tt 2H J 51 64 | 36 36 t 2H J 52 | 34 33 t 1H J 51 | 21 20 ddd 2H J 29 90 102 | 20 20 ddd 2H J 63 70 123 | 19 18 m 1H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CN1CCC(Br)C1=O | ir: 1 9 10 12 8 8 15 7 1 8 17 10 4 14 23 14 7 10 15 7 10 33 80 32 8 11 9 4 3 9 8 3 8 61 80 21 10 18 17 49 29 10 7 9 13 11 8 3 4 7 6 2 4 7 4 2 4 7 7 4 9 11 4 2 10 12 6 11 27 21 4 3 5 5 36 7 5 10 4 3 6 7 4 22 33 11 10 4 7 6 4 3 6 5 16 28 11 8 35 44 57 9 2 5 7 6 4 9 16 27 28 24 21 14 13 8 6 17 62 65 100 27 8 12 16 6 5 6 11 6 8 11 9 31 28 8 6 4 3 5 5 3 4 5 4 5 7 5 98 29 3 12 7 0 3 8 5 0 3 7 5 0 4 7 4 0 4 7 4 0 4 7 4 1 4 7 3 1 4 6 3 1 4 6 3 1 5 6 3 1 5 6 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 6 4 2 3 6 4 1 3 6 4 1 3 6 4 1 4 6 4 1 4 6 4 1 4 6 3 1 4 6 3 2 5 6 3 2 5 6 3 2 4 5 3 2 5 6 2 2 5 5 2 3 5 4 3 4 5 5 3 4 7 14 4 7 7 8 12 20 12 12 14 34 45 20 27 50 29 10 3 6 6 4 2 4 6 3 2 4 6 3 1 4 5 3 2 4 5 3 2 5 5 3 2 5 5 2 2 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 2 3 6 4 1 3 6 4 1 4 6 3 1 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 5 5 3 2 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 4 6; 1HNMR: 45 44 t 1H J 45 | 36 35 ddd 1H J 54 72 125 | 35 34 m 2H | 34 33 dd 1H J 56 113 | 23 22 dddd 1H J 46 55 73 134 | 22 20 dpd 1H J 17 72 129 | 20 19 m 1H | 9 8 dd 6H J 11 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)ccc1Nc1ncc2c(n1)-c1c(c(C(=O)NCc3ccccc3)nn1C)CCC2 | ir: 2 3 2 2 1 2 4 2 1 4 2 2 3 2 4 2 5 4 5 1 2 6 6 3 7 3 4 7 37 12 23 17 4 4 7 5 2 4 7 4 24 8 5 2 2 4 8 4 6 4 3 0 4 13 22 41 21 4 4 3 3 2 1 3 2 2 4 8 3 3 2 2 1 2 2 1 2 2 3 2 1 1 1 1 1 1 1 2 2 2 2 3 2 2 2 2 2 5 5 5 4 2 1 2 1 2 1 2 3 3 2 4 5 4 2 2 2 3 6 3 1 3 4 6 15 4 4 5 2 2 2 2 14 6 18 22 9 18 4 4 3 12 9 7 4 15 9 4 6 100 2 12 48 5 5 3 5 4 11 20 5 0 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 2 7 4 4 8 28 20 8 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 3 9 15 21 38 27 15 7 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; 1HNMR: 86 85 d 1H J 9 | 83 83 s 1H | 78 78 t 1H J 60 | 74 74 d 1H J 81 | 74 72 m 4H | 73 73 s 3H | 71 71 d 1H J 22 | 46 45 dt 2H J 8 61 | 40 40 s 2H | 39 39 s 2H | 30 30 t 2H J 88 | 29 28 td 2H J 9 101 | 23 21 tt 2H J 87 100 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=[N+]([O-])c1cnc(F)cc1OCC(F)(F)F | ir: 3 5 4 2 2 1 1 2 6 11 2 2 7 3 1 3 2 3 2 2 5 5 13 6 6 3 2 2 2 2 1 2 2 6 11 7 4 16 10 6 3 2 2 2 1 1 1 2 1 1 1 3 1 1 1 3 3 3 16 2 2 1 3 3 3 13 55 4 9 63 8 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 2 2 3 5 6 3 2 7 2 2 2 8 5 2 1 41 7 4 5 21 3 3 5 8 3 2 2 2 2 13 0 2 3 3 3 3 3 1 2 3 2 6 4 2 3 1 2 4 25 13 3 2 2 1 1 2 2 1 31 9 2 2 2 2 2 3 4 2 2 3 4 31 9 3 14 100 2 5 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 1 2 1 2 3 5 5 5 30 7 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 d 1H J 44 | 69 68 d 1H J 122 | 48 47 q 2H J 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1ccc(F)cc1F | ir: 2 2 1 2 2 5 0 3 6 13 51 35 10 3 5 5 3 7 5 3 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 2 2 1 1 2 2 3 1 1 1 1 1 1 1 1 1 1 1 9 19 19 3 1 6 2 1 1 1 1 2 5 10 23 19 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 16 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 2 2 2 2 1 10 25 10 3 3 2 3 3 5 34 8 4 3 4 2 1 1 1 1 1 1 2 2 2 8 50 43 7 4 28 27 3 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 7 17 9 2 1 2 2 2 1 2 1 1 1 5 3 1 2 2 1 2 4 12 12 23 9 12 81 100 9 4 3 4 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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: 71 70 dt 1H J 46 73 | 70 69 td 1H J 27 121 | 69 68 ddd 1H J 27 74 102 | 65 64 qd 1H J 36 48 | 30 30 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)C=C(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 | ir: 7 3 0 2 2 1 1 1 3 3 7 4 4 1 2 4 2 2 1 5 4 2 8 3 2 1 1 3 3 3 9 9 6 3 5 4 7 5 21 17 30 50 22 5 8 3 2 2 2 0 1 2 2 5 1 74 21 7 2 21 11 1 2 2 6 7 4 6 4 8 4 100 10 3 6 4 3 3 5 4 1 1 2 2 4 2 2 7 4 1 2 5 3 2 2 2 1 1 3 1 1 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 8 5 6 16 5 1 2 2 6 9 5 13 7 4 5 2 2 6 29 4 1 2 2 6 31 87 13 2 5 4 4 20 8 5 6 18 6 3 1 3 14 2 0 3 45 5 1 4 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 3 2 1 2 3 2 0 4 7 9 14 18 95 24 5 7 5 4 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 77 m 8H | 76 76 m 4H | 75 74 m 4H | 74 73 ddt 2H J 14 64 80 | 66 66 s 1H | 30 30 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(c2c(C=O)cc(C#Cc3cncs3)c(F)c2F)C[C@H](C)O1 | ir: 14 24 3 11 45 19 35 62 33 12 8 13 12 3 4 19 26 5 4 3 2 7 6 4 5 8 12 6 7 4 12 11 23 26 7 5 15 6 5 3 2 3 2 2 1 4 7 3 11 6 7 5 42 8 8 7 5 2 8 24 24 37 39 2 20 11 3 0 8 37 10 4 7 5 21 7 20 34 85 17 68 6 3 20 4 2 4 3 6 27 37 6 3 2 5 5 15 13 33 4 3 5 4 4 3 25 37 11 39 23 21 24 27 41 22 13 11 8 4 5 5 4 2 4 6 6 4 3 9 2 3 4 8 6 3 4 3 3 10 20 15 3 2 2 2 2 21 2 3 3 3 5 4 1 2 3 4 21 7 4 2 32 2 3 3 1 2 3 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 6 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 10 4 2 4 5 3 5 3 3 4 6 8 9 12 25 10 4 100 27 3 9 3 2 1 2 2 2 1 2 2 2 2 2 2 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 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 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 87 87 d 1H J 16 | 81 81 d 1H J 16 | 79 79 d 1H J 37 | 39 38 dtdd 2H J 15 43 66 108 | 34 34 dd 2H J 14 115 | 32 31 dd 2H J 41 114 | 12 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Nc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 | ir: 5 4 4 2 3 1 1 1 1 5 21 5 1 2 2 2 1 1 1 1 2 2 1 1 2 2 2 3 2 3 16 16 6 9 9 4 4 2 5 17 38 7 2 2 2 2 2 5 9 4 2 0 0 1 0 1 1 1 0 0 0 1 3 4 5 2 1 10 4 5 7 6 8 2 2 1 1 3 4 2 1 1 2 2 14 87 23 2 2 4 1 0 1 1 1 1 1 3 7 5 2 2 1 4 2 0 1 1 0 1 1 1 0 0 0 0 1 3 6 6 5 3 1 1 0 1 3 3 1 4 3 3 2 2 7 11 2 1 0 2 5 8 12 14 15 11 4 1 2 3 8 5 1 9 1 1 4 11 1 1 1 1 7 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 1 1 1 0 3 1 8 6 10 100 27 12 4 0 2 3 1 1 0 1 0 0 0 0 0 0 1 0 1 1 0 1 4 7 10 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 tt 1H J 14 74 | 77 77 dq 2H J 16 90 | 76 75 m 2H | 75 75 t 1H J 21 | 74 73 m 5H | 73 72 m 3H | 71 71 m 1H | 70 70 s 1H | 49 48 t 2H J 8 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2c(c1)CC(Nc1ncc3c(n1)CCNC3)C2 | ir: 3 8 13 18 17 4 4 13 3 4 8 3 3 5 5 5 3 2 2 2 2 2 2 3 2 3 2 2 2 2 2 2 1 2 1 2 2 2 2 3 2 5 7 3 3 1 9 3 3 2 5 10 10 5 17 67 41 24 5 8 5 4 2 2 3 14 2 2 3 6 5 4 4 3 2 2 4 3 2 1 2 2 2 1 2 2 1 2 4 2 4 5 2 2 1 2 5 2 2 2 2 2 1 2 3 2 7 9 5 4 5 15 65 15 3 6 8 4 2 2 3 2 2 2 3 4 3 3 4 5 5 3 2 2 1 2 4 3 5 22 42 8 3 2 3 2 5 10 37 100 25 0 3 5 4 0 3 28 4 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 3 3 2 1 2 2 4 8 5 2 9 5 4 3 2 2 1 1 1 1 2 2 1 2 3 2 2 2 2 2 25 32 5 7 6 5 13 24 17 6 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 t 1H J 9 | 73 72 dtt 2H J 9 38 55 | 72 71 dd 2H J 38 60 | 58 57 d 1H J 70 | 50 49 dp 1H J 59 70 | 42 41 dd 2H J 9 64 | 33 33 ddd 2H J 8 58 147 | 32 31 m 2H | 31 30 m 3H | 29 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)/C=C/c1ccc(C2CCCN2CCc2nnn[nH]2)cc1 | ir: 29 11 11 11 12 8 6 18 14 8 5 8 8 7 4 9 8 7 7 13 8 7 4 8 9 7 5 7 7 5 5 10 7 8 5 8 7 4 5 8 8 4 6 10 12 14 42 100 18 19 14 28 14 16 13 38 15 6 8 13 13 24 16 13 6 4 8 49 10 8 8 9 7 13 8 10 9 9 12 45 10 24 33 22 6 6 12 21 10 8 10 10 6 6 13 12 16 6 19 14 86 13 9 8 4 18 10 9 6 7 10 21 14 9 13 9 4 9 12 9 6 9 12 8 8 11 21 13 22 18 12 10 6 15 13 8 4 8 9 15 12 14 11 15 9 9 9 6 33 32 9 0 78 24 7 10 7 7 6 5 8 7 6 5 6 7 6 23 6 8 6 4 6 7 6 4 6 7 5 4 6 7 6 4 6 7 5 4 6 7 5 4 6 7 5 5 7 7 5 5 7 7 5 5 7 6 4 5 7 6 4 5 7 6 4 5 7 6 4 5 7 6 4 6 8 6 4 6 8 6 4 6 7 6 4 6 7 6 4 6 7 5 4 6 7 5 4 6 7 5 5 6 7 5 5 6 7 5 5 7 7 5 5 7 7 5 5 7 6 5 6 8 7 5 9 9 11 9 7 9 9 8 8 7 29 21 24 23 24 5 7 8 6 6 6 7 8 6 7 7 5 4 6 7 5 5 7 7 5 5 8 8 9 25 55 24 8 6 8 7 5 7 8 7 5 5 7 6 4 5 7 6 4 5 7 6 5 6 7 6 4 6 7 6 4 6 7 5 4 6 7 5 4 6 7 5 4 6 7 5 5 6 7 5 5 6 7 5 5 6 6 5 5 6 6 5 5 7 6 5 5 7 6 5 5 7 6 4 5 7 6 4 5 7 6 4 6 7 6 4; 1HNMR: 77 76 m 1H | 75 74 m 2H | 73 72 m 2H | 64 63 d 1H J 163 | 38 37 s 3H | 34 34 tt 1H J 8 46 | 32 31 dt 1H J 58 134 | 31 29 m 4H | 27 27 dddd 1H J 14 34 45 75 | 21 20 m 1H | 19 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)cn1 | ir: 5 2 3 2 3 2 2 6 2 2 3 3 2 2 3 2 2 9 3 2 4 6 3 2 2 2 3 2 2 3 7 3 3 3 3 3 4 9 8 9 17 15 4 8 12 3 2 2 2 3 3 2 2 3 2 3 3 1 2 2 2 2 2 4 6 4 12 25 7 5 4 5 7 6 3 3 4 6 6 2 4 7 3 3 3 5 3 5 4 14 4 4 4 2 3 7 4 7 6 3 3 4 4 4 5 5 4 5 9 7 11 6 7 7 17 6 4 5 3 6 4 7 7 8 10 6 3 4 4 3 2 3 3 3 4 4 6 4 2 2 2 2 4 5 4 5 4 2 2 1 2 3 2 3 7 16 4 0 32 3 2 2 12 3 2 1 9 6 2 22 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 2 1 2 2 1 1 2 2 2 2 2 4 3 4 9 8 11 7 4 4 4 2 4 14 40 6 8 47 28 100 6 2 3 6 2 1 2 2 1 1 1 2 1 1 2 5 3 2 1 1 1 1 1 1 2 2 1 14 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 88 87 d 1H J 19 | 81 81 dd 1H J 20 88 | 81 80 d 1H J 7 | 73 72 m 5H | 68 68 d 1H J 88 | 54 54 s 2H | 45 45 m 1H | 39 38 m 4H | 38 36 m 4H | 35 35 d 2H J 8 | 28 28 ddd 2H J 40 68 115 | 26 25 ddd 2H J 40 68 115 | 23 22 ddt 2H J 41 68 119 | 21 20 ddt 2H J 41 68 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(F)c(Cn2nc(-c3nccc(N)n3)c(C)c2C2CC2)c(F)c1 | ir: 8 6 6 6 16 4 4 2 3 5 3 5 7 7 4 4 5 9 7 9 6 21 12 8 10 10 9 6 8 5 6 6 6 3 2 3 3 3 9 12 4 7 2 5 4 2 1 2 2 5 7 9 5 2 6 10 43 98 13 6 2 2 1 2 5 7 40 27 16 1 4 7 13 15 8 19 7 0 2 1 2 0 2 3 1 1 2 3 4 1 2 1 1 1 2 2 1 1 2 3 5 5 18 3 0 2 2 1 0 3 3 3 5 5 5 6 2 4 5 2 3 2 3 4 5 2 5 2 6 6 26 8 3 8 13 4 0 2 5 4 8 10 7 6 3 7 6 24 14 39 14 26 54 4 9 14 24 100 26 2 14 25 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 3 2 2 1 1 1 2 1 1 2 1 2 9 7 10 9 9 7 26 31 8 7 6 2 1 1 1 1 1 1 2 1 1 2 1 5 32 25 4 1 0 1 2 0 0 3 2 5 36 63 2 2 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 84 84 d 1H J 40 | 67 66 s 2H | 65 64 m 3H | 55 54 t 2H J 50 | 41 41 q 2H J 68 | 24 24 s 2H | 19 18 p 1H J 59 | 15 14 t 3H J 67 | 10 9 m 2H | 8 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2nc(OCc3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O | ir: 2 1 3 1 1 2 3 2 1 4 10 4 5 6 18 12 6 7 8 12 8 41 25 10 10 5 2 2 2 1 6 2 1 2 6 6 1 3 8 10 9 8 3 1 1 1 1 3 6 29 2 1 3 4 13 16 12 8 4 2 4 12 5 2 2 7 9 17 8 5 7 16 3 4 2 4 3 13 17 23 11 3 5 2 1 2 4 2 2 3 3 3 19 4 10 15 3 5 3 2 1 3 3 7 2 1 1 4 2 2 10 2 1 1 1 1 3 2 2 4 7 8 2 3 4 3 3 6 5 8 1 4 8 4 10 16 4 20 6 1 3 14 7 18 13 17 11 6 4 22 11 4 2 0 8 1 1 34 1 2 1 3 1 1 1 7 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 0 2 2 2 1 3 10 11 14 38 100 61 21 3 2 2 4 1 3 82 40 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 0 0 0 0 0 0 0 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 83 | 77 77 d 1H J 8 | 75 75 m 2H | 74 73 m 7H | 73 73 ddt 1H J 15 60 78 | 68 68 d 1H J 82 | 57 56 s 1H | 54 53 d 2H J 9 | 25 24 s 3H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCCN3C2)ccn1 | ir: 7 10 11 16 12 8 5 5 6 6 6 7 7 8 11 7 5 7 10 7 5 9 7 6 16 19 8 7 5 6 6 6 15 10 7 8 7 8 10 12 16 8 11 12 8 7 27 16 47 26 16 6 11 23 100 87 15 9 7 10 7 6 7 8 13 5 9 9 7 8 25 11 9 9 13 11 11 12 7 8 9 10 15 8 10 7 6 6 5 6 10 7 6 19 13 12 12 6 7 6 5 6 5 5 6 7 7 14 6 7 6 10 6 6 8 12 13 9 10 11 10 10 8 7 7 6 7 8 6 6 9 23 6 8 9 14 27 21 4 17 35 6 7 7 7 8 28 30 44 9 20 41 56 34 40 27 16 0 82 34 18 14 11 7 6 8 6 4 5 7 5 4 5 6 5 4 5 6 5 4 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 6 5 8 7 9 6 7 7 7 8 6 19 12 22 21 94 61 24 9 14 9 9 6 6 5 5 5 6 5 5 5 6 6 5 6 8 11 8 9 12 26 23 22 29 58 16 11 10 8 6 6 7 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 91 90 s 1H | 85 85 d 1H J 51 | 84 84 d 1H J 22 | 84 83 dd 1H J 16 44 | 78 78 m 2H | 78 77 dd 1H J 15 76 | 77 76 dd 1H J 21 50 | 73 73 d 1H J 80 | 72 72 ddd 1H J 16 44 70 | 48 47 ddt 1H J 28 44 73 | 39 38 dd 1H J 27 106 | 36 35 m 3H | 26 26 s 3H | 23 22 dddd 1H J 57 73 82 128 | 20 19 m 2H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)=NOCc1nc2cnc3cc(Br)ccc3c2s1 | ir: 0 2 5 3 2 6 11 24 16 3 1 2 2 2 1 4 1 2 3 1 2 4 54 2 5 28 7 3 1 1 1 1 2 3 6 4 8 3 2 2 3 2 6 13 3 3 11 2 19 43 6 0 1 3 4 3 13 20 3 0 2 3 2 1 2 4 12 100 47 24 5 5 6 5 2 4 9 6 1 1 2 2 1 1 6 8 2 1 2 2 2 11 64 13 5 2 5 2 2 1 3 2 5 2 3 3 21 3 4 2 1 1 3 2 0 4 7 7 4 4 4 3 2 3 8 4 0 8 94 2 4 7 25 10 6 19 8 3 2 2 2 1 2 11 70 9 4 4 2 0 1 3 18 2 17 13 4 2 14 5 2 1 1 1 2 52 2 2 1 1 1 2 1 0 1 2 1 1 2 3 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 3 4 2 1 3 3 4 4 2 3 3 4 3 3 6 12 9 35 82 52 11 4 6 4 3 2 1 2 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 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 91 91 s 1H | 82 81 m 2H | 77 77 dd 1H J 21 83 | 48 47 s 2H | 19 19 q 3H J 13 | 19 18 q 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C=C(C#N)C#N)c(C)c1 | ir: 5 3 2 6 7 7 4 5 3 2 1 3 6 5 7 5 4 6 16 7 9 2 2 4 5 5 3 4 3 1 2 5 7 1 2 4 5 7 10 7 5 3 3 2 6 5 2 4 3 1 2 5 14 7 19 19 7 1 2 5 3 0 3 4 4 5 11 13 7 2 6 16 8 11 5 4 2 1 3 3 1 1 3 3 2 13 14 5 3 1 2 4 2 1 3 8 23 18 30 44 15 3 4 3 1 2 4 2 0 2 3 2 0 3 4 4 3 4 5 4 3 11 4 5 6 8 9 3 3 4 7 5 2 2 3 1 1 2 6 5 3 3 3 2 1 3 2 1 3 7 29 1 15 7 3 8 36 3 3 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 1 2 1 2 14 8 2 7 10 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 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 2 3 3 2 2 3 4 2 2 3 4 2 2 3 6 5 10 6 18 16 97 100 71 7 7 6 4 1 3 6 3 3 4 4 2 1 3 3 1 1 2 3 1 1 3 3 1 1 2 2 1 1 3 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 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 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 77 77 s 1H | 74 74 d 1H J 84 | 71 71 m 1H | 71 70 m 1H | 24 23 s 3H | 23 23 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CBr)c1ccc(F)cc1 | ir: 6 6 2 1 3 1 1 3 4 2 1 2 5 11 17 3 2 1 2 2 40 32 2 2 2 1 3 6 10 3 2 7 12 23 2 3 3 1 2 12 27 15 3 5 7 18 22 32 3 3 3 4 2 1 6 21 27 54 7 2 2 1 2 2 2 1 1 2 8 15 14 4 1 1 1 3 3 5 3 2 1 1 2 2 1 2 3 8 10 1 2 2 2 2 2 2 0 2 5 3 16 15 4 8 2 1 3 2 1 1 2 3 5 21 13 3 6 7 6 3 7 19 19 13 10 29 9 4 2 3 3 2 1 2 2 3 2 4 4 9 14 46 42 17 0 4 5 2 38 16 13 24 4 2 2 1 2 3 2 0 1 4 5 2 1 2 2 0 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 3 2 1 3 6 4 4 2 2 2 2 2 8 28 18 38 100 33 16 4 7 2 2 3 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 80 79 m 2H | 73 72 ddt 2H J 17 89 102 | 46 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(c1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1)c1c[nH]c2ncccc12 | ir: 7 9 4 7 4 4 3 3 2 3 4 11 4 8 18 10 14 13 3 4 5 5 3 3 3 3 5 9 3 1 1 1 3 1 1 3 3 2 11 43 12 3 2 1 1 1 1 2 3 1 2 1 3 1 22 10 3 3 1 2 8 2 2 2 1 1 3 5 2 1 2 0 1 0 2 2 2 1 1 2 4 6 2 1 2 4 2 5 39 15 5 1 1 1 2 1 4 4 5 1 3 3 3 1 1 1 1 1 1 2 5 5 2 3 2 3 8 3 2 2 4 3 8 4 2 1 2 3 3 1 1 2 2 4 1 1 0 0 1 18 3 4 5 1 4 7 7 8 10 4 24 16 20 2 2 15 1 1 9 3 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 1 0 1 5 2 2 8 14 18 3 4 3 2 4 5 100 13 2 1 1 1 0 1 1 1 2 1 2 1 3 4 5 25 24 7 7 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 99 d 1H J 68 | 87 86 dd 1H J 20 38 | 82 82 dd 1H J 21 78 | 79 79 m 1H | 77 76 d 1H J 75 | 74 74 ddd 1H J 7 22 75 | 74 73 m 2H | 57 57 tq 1H J 9 18 | 56 56 d 1H J 75 | 39 38 dddd 1H J 29 57 64 73 | 38 37 tdd 1H J 31 54 64 | 34 33 m 4H | 20 19 m 1H | 19 18 dddd 1H J 32 65 96 139 | 18 15 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1 | ir: 21 12 9 15 14 20 2 14 6 16 8 13 10 6 1 5 5 3 1 2 2 1 3 3 3 1 1 1 1 1 2 3 5 3 4 10 8 4 6 6 5 15 41 21 27 23 45 9 17 17 8 3 6 9 14 67 79 2 6 4 4 1 6 8 4 3 6 3 11 6 4 3 6 3 7 11 15 14 9 20 13 8 7 10 4 6 6 8 19 10 20 9 5 21 23 25 7 8 7 11 15 15 4 21 12 6 10 9 29 28 39 13 28 15 7 9 41 22 3 21 38 100 34 19 11 31 13 15 15 10 7 9 4 4 3 4 3 7 2 4 3 2 6 5 8 18 49 65 23 26 39 43 31 5 4 1 2 2 2 4 10 4 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 0 0 1 0 0 0 0 1 0 0 1 1 0 1 1 1 0 1 2 1 3 4 12 11 4 8 8 17 16 16 7 22 20 19 66 52 16 63 61 71 96 56 36 30 48 64 11 21 64 23 5 9 6 2 5 4 7 3 5 4 5 5 3 5 4 2 3 5 2 1 1 1 2 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; 1HNMR: 73 72 dt 2H J 9 75 | 71 71 m 2H | 56 55 t 2H J 9 | 39 39 t 2H J 53 | 37 37 s 2H | 30 29 s 1H | 20 19 t 2H J 53 | 16 15 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. |
CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(=O)N(C)C)cc3c2)ncn1 | ir: 6 6 6 14 25 11 25 7 3 3 7 7 5 6 11 12 6 4 6 8 7 27 8 3 9 14 6 3 3 3 24 31 4 7 15 17 53 95 35 12 13 43 8 13 28 36 4 4 3 4 4 5 9 8 11 7 11 4 3 1 3 7 3 6 8 24 19 4 36 19 7 6 9 8 3 2 2 2 2 4 9 9 10 10 4 12 13 12 13 6 19 6 13 8 6 1 4 9 6 5 1 3 7 6 9 36 35 6 20 5 3 5 2 3 8 10 13 9 3 7 7 8 5 14 11 8 12 8 18 10 10 11 8 11 13 16 10 7 10 15 70 46 26 70 48 10 17 66 35 9 9 16 20 57 13 55 14 2 2 9 13 43 100 3 14 7 3 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 2 2 2 3 5 3 3 2 2 6 8 6 8 33 13 37 45 55 51 41 29 13 5 4 5 4 3 2 2 2 1 3 5 2 2 3 4 4 3 35 44 47 14 10 8 4 2 2 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 86 d 1H J 14 | 82 82 td 1H J 9 17 | 81 80 t 1H J 14 | 76 76 m 2H | 72 72 d 1H J 16 | 50 50 d 2H J 7 | 33 32 d 2H J 55 | 32 32 t 2H J 66 | 30 30 s 5H | 17 16 qt 2H J 67 78 | 11 10 tt 1H J 54 62 | 9 8 t 3H J 78 | 6 5 m 2H | 3 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1 | ir: 2 1 2 2 1 2 7 7 5 5 3 5 1 1 1 1 1 2 6 5 2 4 4 2 4 2 4 3 5 24 26 22 17 17 14 10 11 7 5 23 8 6 10 5 12 4 3 2 10 5 3 3 7 3 2 1 1 0 0 1 2 1 3 5 4 2 1 2 8 3 2 3 2 0 0 0 1 2 2 1 2 2 3 1 0 1 0 9 7 2 2 4 3 4 1 2 7 2 3 5 2 1 3 3 3 1 1 1 1 3 4 3 3 3 2 5 13 9 4 5 2 4 3 6 3 2 0 2 4 2 2 1 3 2 7 33 20 4 3 0 3 9 15 7 11 45 19 23 24 62 25 18 3 2 1 0 1 4 2 1 3 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 2 2 5 2 2 1 1 1 2 3 2 19 8 10 100 22 16 12 14 7 3 2 2 1 1 0 1 0 0 1 1 2 3 4 3 3 6 39 57 45 9 4 4 4 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 90 90 s 1H | 82 82 m 1H | 78 77 q 1H J 6 | 76 75 t 1H J 52 | 74 73 m 6H | 72 71 dq 1H J 10 70 | 47 47 t 2H J 9 | 40 39 m 2H | 33 32 q 2H J 55 | 29 28 m 2H | 23 22 t 2H J 81 | 21 20 m 2H | 17 16 ttd 2H J 8 55 75 | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2ncc(NC3CCCCC3)nc2cc1Br | ir: 2 1 2 4 1 20 58 36 11 7 6 4 0 5 18 11 6 16 41 7 3 5 13 25 9 9 3 3 4 3 4 3 4 1 1 0 2 2 1 1 3 4 1 10 0 2 1 0 1 4 11 17 3 7 1 2 5 1 1 0 1 3 29 6 7 16 72 52 57 18 3 2 2 5 4 2 1 2 6 4 5 2 1 1 1 1 0 0 1 1 0 1 3 4 17 2 2 1 3 1 14 17 9 1 0 1 1 2 2 2 5 12 4 8 14 9 14 8 8 7 1 1 8 4 9 6 5 5 4 6 9 5 2 1 1 2 2 3 9 46 30 14 47 36 2 2 2 1 1 2 9 2 2 1 100 4 0 1 1 51 2 1 1 1 0 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 1 1 2 0 1 1 3 3 4 2 2 3 2 3 3 4 16 2 4 87 47 14 3 0 1 1 0 1 1 2 0 0 1 2 1 1 2 4 1 2 3 10 44 81 17 24 6 2 4 1 1 0 0 1 1 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 81 81 s 1H | 81 80 s 1H | 74 74 s 1H | 60 59 d 1H J 84 | 40 39 s 2H | 37 36 dp 1H J 51 82 | 19 18 dddd 2H J 51 59 82 134 | 17 16 m 2H | 16 14 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCCc1ccc2ccccc2n1 | ir: 2 4 6 4 6 11 11 14 6 5 4 4 4 5 4 5 3 4 4 3 6 17 6 3 3 4 5 4 3 4 4 4 3 5 5 3 3 4 4 2 3 9 33 9 4 8 15 30 28 0 5 7 11 33 32 4 5 10 4 4 6 7 13 10 4 5 6 4 4 17 13 4 5 7 8 21 12 12 14 47 9 4 4 9 7 4 4 6 9 8 3 4 4 5 5 5 8 6 4 3 4 4 3 10 6 12 5 8 5 4 3 7 8 5 8 7 5 5 6 10 5 5 6 6 4 4 3 4 5 5 3 4 5 4 12 44 30 8 5 5 4 4 4 4 7 13 11 12 36 17 7 4 4 5 6 20 41 11 4 5 4 2 3 4 3 2 9 4 3 2 3 4 3 2 3 4 5 4 3 4 3 3 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 5 6 5 4 5 5 5 5 4 8 7 11 12 27 100 79 25 17 7 5 4 5 3 4 3 4 4 3 3 4 4 13 16 7 5 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 81 81 d 1H J 80 | 81 80 dd 1H J 13 74 | 79 79 m 1H | 78 77 td 1H J 12 76 | 76 75 td 1H J 13 79 | 74 74 m 1H | 30 29 td 2H J 8 55 | 28 27 td 2H J 24 56 | 21 21 t 1H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)NC2CC2)cc(Br)c1C | ir: 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 2 2 2 1 1 3 7 9 4 2 1 3 1 1 1 1 2 2 3 3 3 7 5 11 43 33 19 6 2 2 2 1 1 2 2 2 1 2 1 0 1 2 1 0 1 1 1 0 1 1 2 3 8 9 2 2 1 2 1 0 1 2 1 1 2 2 1 0 1 1 1 1 2 2 1 1 3 2 1 1 2 4 2 3 2 1 0 1 2 1 1 2 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 3 2 6 9 100 9 8 3 3 2 3 2 5 11 17 3 1 2 12 4 2 1 2 2 0 1 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 2 1 1 1 1 1 1 1 2 0 2 5 3 5 3 3 14 8 5 7 4 3 2 2 1 1 1 2 1 0 1 1 1 1 1 2 1 1 2 8 7 7 11 5 1 1 2 1 2 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 d 1H J 22 | 76 76 d 1H J 24 | 73 72 d 1H J 71 | 31 30 dp 1H J 47 73 | 23 23 d 6H J 108 | 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. |
O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 | ir: 3 2 1 3 4 1 1 4 4 2 3 13 11 18 18 13 9 15 6 3 2 3 1 1 3 2 1 3 3 2 3 3 6 2 2 2 2 2 2 2 3 3 2 1 2 3 4 0 1 2 2 2 5 8 18 27 8 0 1 2 1 3 1 5 7 5 2 3 8 4 2 2 2 3 1 2 1 1 3 1 2 2 4 6 4 2 2 8 5 6 29 17 20 5 7 4 1 1 5 4 3 8 2 6 27 5 1 1 1 1 1 1 1 1 1 2 4 2 2 4 4 6 6 7 2 3 1 1 1 2 3 2 2 2 1 4 11 0 3 1 1 1 2 5 1 1 5 3 6 23 4 3 3 7 3 1 0 6 2 3 1 1 1 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 7 9 38 13 6 6 3 2 3 15 100 23 5 3 0 1 1 1 1 1 1 1 1 1 2 2 2 4 24 17 38 4 1 2 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 97 97 s 1H | 84 83 s 1H | 79 79 m 2H | 78 78 d 1H J 22 | 77 77 m 2H | 77 76 dd 1H J 20 88 | 74 74 d 1H J 90 | 74 73 m 2H | 68 68 d 1H J 88 | 60 60 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Cl)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)c(Cl)c1 | ir: 12 7 9 5 6 8 6 5 25 7 6 8 37 18 18 8 10 36 18 10 6 17 11 31 19 12 17 6 6 11 6 9 9 10 20 17 12 9 5 1 16 23 8 15 10 27 16 4 5 5 5 5 14 29 13 11 6 7 4 2 4 5 4 10 23 27 21 17 8 8 6 5 11 6 3 4 4 7 4 10 6 9 36 30 9 12 6 13 10 7 6 6 11 22 14 31 16 19 4 5 8 4 6 14 16 31 5 3 5 5 3 4 9 11 8 4 7 9 2 4 7 3 3 5 6 4 1 3 5 2 1 5 7 6 5 5 6 4 6 12 8 5 55 25 6 5 3 3 5 11 21 16 17 39 62 11 7 1 3 5 6 8 20 7 2 1 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 2 4 2 0 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 4 3 1 2 4 2 0 2 4 3 1 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 2 2 4 3 0 3 3 3 0 3 5 6 11 7 7 13 52 34 18 13 6 100 51 23 9 7 5 3 3 3 4 2 3 3 4 3 4 5 8 27 35 23 9 2 3 3 3 1 1 3 3 1 2 3 2 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 81 81 d 1H J 93 | 78 78 d 1H J 21 | 77 76 dd 1H J 22 93 | 72 72 s 1H | 26 25 s 3H | 15 14 s 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1sc(Cl)nc1-c1cccc(C#N)c1 | ir: 3 5 1 2 4 2 1 1 3 2 2 3 1 1 1 1 1 1 1 1 0 1 1 2 1 2 7 3 5 3 1 1 1 6 1 1 6 6 2 1 2 2 3 2 1 1 1 7 4 18 2 3 1 1 1 3 2 4 2 1 1 1 5 1 1 1 2 11 10 8 4 3 8 3 1 2 2 3 10 5 5 9 1 1 1 1 1 1 1 1 2 16 4 1 1 1 1 0 1 2 2 5 2 1 1 3 4 20 7 3 1 2 5 7 13 10 5 4 3 8 3 2 2 3 3 8 5 17 9 3 1 4 35 5 3 1 1 1 1 1 6 15 7 13 3 2 2 0 1 1 1 2 3 3 5 1 1 1 1 0 1 1 1 3 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 3 1 1 2 3 3 1 3 3 3 2 3 6 25 2 14 100 16 8 6 1 3 3 1 0 2 3 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 t 1H J 21 | 78 78 m 2H | 76 76 dd 1H J 64 78 | 42 42 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C(=O)CCl)C(Br)CBr | ir: 20 10 3 12 18 54 20 10 16 34 26 12 11 7 12 20 15 9 15 41 36 8 8 11 19 4 3 9 8 1 5 19 35 12 9 16 9 13 8 11 11 4 11 12 8 13 15 33 12 3 6 9 5 1 4 10 5 3 8 46 38 3 15 45 34 28 18 10 5 13 20 8 4 1 7 8 9 16 39 21 8 8 8 7 4 3 8 8 21 34 38 22 5 5 10 8 3 5 10 16 15 23 10 11 5 47 54 30 9 12 17 28 17 14 14 13 19 32 22 18 8 24 26 37 50 34 33 21 37 44 37 42 38 21 15 10 4 11 14 17 22 100 75 6 4 9 7 1 3 8 7 2 3 9 7 2 3 8 5 1 4 8 5 1 4 8 5 0 4 8 4 0 4 8 4 1 5 8 4 1 5 8 3 1 5 7 3 2 6 7 3 2 6 7 3 2 6 6 3 2 6 6 2 2 6 6 2 3 7 5 2 3 7 5 1 3 7 5 1 4 7 5 2 4 8 4 1 4 8 4 1 4 8 4 1 5 8 4 1 5 7 3 2 5 7 3 2 6 7 3 2 6 7 2 2 6 7 3 4 7 6 3 3 7 6 2 4 7 6 3 20 13 13 12 13 23 37 20 9 33 28 31 34 67 89 52 17 14 6 6 7 7 4 4 5 7 4 3 5 7 3 2 5 6 3 2 6 6 3 3 6 6 3 3 6 6 2 3 6 5 2 3 6 5 2 3 6 5 2 4 6 5 2 4 7 5 2 4 7 4 1 4 7 4 1 4 7 4 2 4 7 4 2 5 6 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 5 3 3 6 5 3 3 6 5 2 3 6 5 2 3 6 5 2 4 6 4 2 4 6 4 2 4 7 4 2; 1HNMR: 45 45 dddd 1H J 15 30 53 68 | 43 42 m 2H | 40 40 dd 1H J 53 121 | 38 37 dd 1H J 53 121 | 14 13 d 3H J 14 | 13 13 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C | ir: 3 13 25 38 12 12 13 5 15 18 35 52 24 19 11 5 9 4 12 4 5 8 8 10 6 4 3 4 3 3 2 1 2 2 2 2 1 2 5 6 5 6 1 4 2 3 2 5 2 5 6 8 4 6 6 3 4 7 6 3 3 7 10 9 4 2 3 2 2 2 3 3 13 7 10 4 6 7 7 6 6 3 2 1 1 1 1 2 2 3 4 9 4 7 4 3 12 14 6 8 6 34 22 9 15 8 17 9 26 19 24 10 5 20 10 5 13 14 19 46 15 24 29 14 13 15 9 28 13 32 51 50 33 11 12 10 11 3 3 4 3 1 9 45 72 52 13 8 5 2 70 100 5 5 3 1 1 3 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 19 15 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 2 1 1 3 3 3 6 5 3 10 8 7 11 8 8 10 17 11 23 96 54 15 7 5 3 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 1 1 1 1 1 1 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: 42 40 m 5H | 38 38 ddd 1H J 17 38 100 | 36 36 dd 1H J 56 102 | 24 23 dt 1H J 88 156 | 23 21 m 3H | 20 19 m 2H | 15 14 s 7H | 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. |
CCOc1ccc(I)cc1-c1cc(Nc2ccc(N=[N+]=[N-])cc2)nc(N)n1 | ir: 2 2 2 1 1 1 2 2 1 3 4 4 6 3 6 5 2 2 1 2 2 2 2 2 1 3 2 2 3 2 1 1 1 2 4 7 6 7 7 2 2 3 1 2 2 2 2 1 1 1 2 0 4 3 1 1 2 1 1 2 2 3 5 2 2 2 6 12 6 1 2 1 2 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 0 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 4 2 4 6 3 4 30 11 20 14 13 5 5 5 15 3 3 2 2 1 14 3 0 28 2 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 2 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 2 11 8 4 2 3 2 2 1 1 1 1 1 0 1 1 1 1 2 3 7 3 2 2 2 5 5 3 1 1 2 6 100 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 81 80 d 1H J 22 | 76 76 dd 1H J 22 82 | 73 73 m 2H | 70 70 m 2H | 68 68 d 1H J 83 | 67 67 s 2H | 67 66 s 1H | 41 40 q 2H J 63 | 14 13 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1C=CC2=C[C@@H](O)C[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 | ir: 5 3 3 4 3 5 4 3 5 6 4 3 3 3 4 8 1 3 3 2 1 4 5 1 1 4 4 2 2 2 4 1 1 2 2 1 1 3 10 5 3 5 2 2 5 3 4 3 3 5 5 1 2 3 4 2 2 7 2 0 2 2 1 2 7 5 10 6 10 7 1 3 3 3 3 3 5 6 3 3 6 10 12 15 24 29 51 44 73 27 13 5 8 10 5 3 6 4 1 3 18 12 7 7 16 6 3 4 8 6 5 4 5 3 2 5 6 4 1 8 15 6 2 8 5 4 2 5 8 4 2 3 3 4 1 3 2 2 1 2 2 2 7 4 51 12 6 4 3 7 2 3 2 1 1 2 1 0 1 2 1 0 9 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 2 1 1 1 2 2 1 1 2 2 2 2 2 2 1 2 3 3 2 2 4 4 9 6 5 5 4 6 8 3 9 17 16 16 21 8 6 2 4 4 10 42 100 20 8 6 4 3 2 1 1 1 2 1 1 2 2 1 1 2 2 1 2 2 2 2 1 3 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 60 59 dqd 1H J 10 18 97 | 59 58 dddq 1H J 10 19 73 93 | 56 55 ddq 1H J 10 21 55 | 47 45 m 2H | 44 43 m 2H | 43 42 d 1H J 54 | 35 35 d 1H J 53 | 28 27 dd 1H J 52 166 | 26 26 m 1H | 25 25 d 1H J 66 | 25 23 m 2H | 22 21 dddq 1H J 9 28 47 93 | 20 17 m 4H | 17 15 m 2H | 15 14 dq 1H J 81 132 | 14 13 dtd 1H J 73 82 137 | 9 9 dd 3H J 10 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN=C(Nc1ccc(-c2cnc(CCC(C)(C)C(=O)O)s2)cc1)Nc1ccccc1F | ir: 2 4 5 6 10 17 2 13 35 24 5 23 15 13 8 17 19 37 37 22 18 76 40 20 51 88 28 24 6 12 6 6 4 5 8 7 5 3 3 4 2 4 32 9 20 7 7 4 2 5 4 7 15 11 16 30 29 29 5 5 6 5 3 3 8 6 3 3 3 7 8 4 3 5 6 4 9 34 21 19 10 3 8 21 14 6 4 5 6 5 2 2 11 3 5 14 14 2 1 3 4 3 11 3 61 14 6 4 3 3 1 2 3 4 1 6 21 11 11 16 4 5 8 6 3 9 13 10 13 17 9 7 2 3 3 2 4 9 5 3 5 5 41 12 22 12 2 7 9 6 4 13 26 32 18 4 20 18 3 4 10 19 3 7 10 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 2 2 2 1 1 1 2 2 1 2 2 2 2 2 2 4 3 2 4 2 2 2 4 5 10 10 10 21 92 30 6 5 10 4 2 5 12 73 49 13 0 4 5 2 2 3 3 2 2 2 4 11 19 100 96 26 10 9 3 4 2 2 2 1 2 2 2 1 1 3 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 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: 80 80 m 2H | 78 78 s 1H | 78 77 m 2H | 77 76 m 3H | 72 71 m 1H | 71 70 ddd 1H J 14 81 101 | 69 69 tdd 1H J 13 40 80 | 31 30 t 2H J 71 | 30 30 s 3H | 21 20 t 2H J 71 | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)Nc1nc(SC)nc(Cl)c1C=O | ir: 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 12 8 3 3 3 3 3 3 4 3 5 5 34 6 12 9 9 4 5 4 5 2 10 31 57 38 7 5 5 5 4 4 3 3 2 2 3 3 4 5 5 5 3 4 6 32 15 18 7 6 2 4 3 2 2 3 3 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 3 3 2 2 2 3 2 2 2 2 2 3 3 3 2 3 6 8 3 5 28 4 2 4 11 4 4 5 5 6 8 6 63 4 3 3 4 5 3 2 2 3 2 2 2 2 3 3 5 4 15 7 41 4 7 40 17 2 3 4 3 2 2 4 6 0 53 13 4 10 83 3 2 4 3 2 3 4 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 4 2 3 3 3 3 3 2 2 2 3 3 3 4 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 8 4 4 3 3 4 5 6 6 100 20 4 3 4 2 3 4 4 3 6 7 4 3 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 100 99 s 1H | 72 72 d 1H J 90 | 42 41 dddddd 1H J 15 28 42 57 71 114 | 26 26 s 2H | 17 16 dqd 2H J 57 65 130 | 15 14 dqd 2H J 58 66 130 | 9 9 td 6H J 15 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCOc1ccc2c(C(=O)OC)cccc2c1 | ir: 11 15 16 9 25 70 9 4 7 6 8 5 7 11 6 6 5 11 6 11 4 3 3 3 2 2 3 3 2 2 2 5 7 2 2 2 8 3 4 3 3 3 4 9 17 4 4 5 11 48 28 9 3 1 4 15 45 10 13 0 5 4 5 6 13 15 10 12 12 10 27 29 7 4 3 4 5 7 5 2 2 3 4 2 2 2 2 3 5 4 2 3 4 3 7 6 4 12 31 15 8 64 11 12 6 4 6 5 9 21 21 21 9 9 5 5 6 13 14 25 12 6 4 4 2 3 2 4 3 5 3 2 3 4 3 7 14 14 31 27 7 5 5 5 16 77 14 17 26 8 10 7 30 40 31 6 7 8 29 41 4 7 3 4 3 3 3 2 4 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 3 3 4 9 4 3 4 4 5 7 7 40 30 13 16 99 100 73 13 5 4 5 3 2 4 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 83 d 1H J 86 | 81 80 dd 1H J 13 74 | 79 78 m 1H | 76 75 t 1H J 76 | 72 72 dd 1H J 20 26 | 70 69 dd 1H J 24 86 | 40 40 t 2H J 58 | 39 39 s 2H | 18 17 tt 2H J 57 73 | 15 14 m 4H | 9 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(C)nn(C)c1SC | ir: 7 12 16 11 14 14 5 4 4 7 2 4 1 2 4 2 1 2 2 1 1 2 2 1 1 3 6 5 10 3 4 9 100 8 1 2 2 11 3 3 2 1 1 1 1 1 2 1 1 1 1 0 1 2 1 2 6 3 9 6 3 2 1 1 3 2 5 6 6 12 4 3 5 4 3 6 5 4 11 11 4 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 20 12 2 2 1 1 2 1 2 2 12 6 4 5 7 7 8 7 13 14 6 5 11 4 3 3 4 4 2 3 4 6 18 2 3 2 0 3 18 10 5 2 3 1 1 2 2 96 3 2 1 1 1 2 2 2 5 14 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 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 10 4 2 3 2 2 3 4 3 3 5 4 8 10 39 33 5 3 2 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 44 43 q 2H J 64 | 39 39 s 2H | 26 26 d 6H J 11 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNC(=O)c1c[nH]cc2c(=O)n(-c3ccccc3)nc1-2 | ir: 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 5 3 1 0 0 0 1 1 0 0 2 6 7 1 9 9 4 1 1 1 1 2 6 1 0 4 24 39 100 47 3 3 2 1 1 14 7 1 1 4 2 3 0 1 1 0 0 1 1 0 0 1 4 3 1 1 1 0 0 1 1 1 1 2 1 0 0 1 1 0 0 0 1 1 0 1 0 0 4 1 1 0 1 2 1 0 0 1 1 0 1 1 2 2 2 5 3 0 1 1 0 1 3 6 2 8 2 1 4 2 3 2 1 2 10 1 12 1 1 3 11 2 1 2 2 13 1 2 29 11 5 8 17 9 5 3 1 7 3 1 1 1 3 5 6 6 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 0 1 1 1 1 3 4 2 3 13 9 1 10 9 1 2 1 0 1 1 0 0 0 1 0 0 1 1 1 2 2 2 2 5 18 43 18 3 2 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 13 62 | 82 81 dd 1H J 13 64 | 79 78 m 2H | 76 75 t 1H J 49 | 75 74 m 2H | 73 72 m 1H | 32 32 td 2H J 48 55 | 16 15 qt 2H J 55 73 | 9 8 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1c(=O)[nH]c2nc[nH]c2c1=O | ir: 17 24 11 12 7 10 4 12 7 8 6 14 22 6 5 4 8 8 2 3 2 3 3 3 4 3 4 6 5 7 2 6 5 4 7 11 17 17 12 16 12 19 42 20 80 29 19 18 26 10 19 6 6 2 3 5 29 49 5 10 16 7 7 6 9 6 4 5 2 2 6 8 4 6 28 68 17 6 6 8 7 3 2 3 3 5 11 32 12 4 27 33 5 5 9 15 9 3 9 3 2 4 2 25 17 10 8 5 9 28 26 30 35 30 6 7 7 19 15 56 41 20 16 9 9 24 29 13 11 17 10 9 5 9 10 14 16 16 10 12 11 25 10 12 4 6 5 22 17 8 3 11 51 100 48 6 2 5 2 1 2 2 2 0 1 3 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 2 2 1 1 1 2 1 1 2 2 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 3 2 5 7 6 6 13 6 7 4 16 9 10 3 7 29 43 13 10 13 6 32 13 7 4 5 6 26 43 89 72 19 12 8 5 5 3 3 5 3 3 7 56 64 58 16 4 6 3 6 2 2 2 2 1 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; 1HNMR: 79 79 d 1H J 66 | 39 39 t 2H J 67 | 18 16 qt 3H J 67 78 | 10 9 t 4H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccc(-c3cccc(-c4ccc5c(c4)C(=O)C(O)(O)C5=O)c3)cc2C(=O)C1(O)O | ir: 4 17 8 7 2 6 7 16 13 6 2 2 3 2 2 1 1 1 0 1 1 2 1 1 1 1 5 8 8 11 5 7 9 2 1 1 2 1 1 1 1 0 1 0 0 1 0 5 3 1 0 1 1 1 3 7 6 2 3 1 0 2 2 3 1 0 2 2 2 13 5 21 9 5 8 1 2 1 1 2 1 1 11 1 4 34 11 7 2 5 8 4 1 0 2 2 3 1 1 1 0 1 1 1 4 61 2 2 1 0 0 1 0 1 1 1 1 1 3 1 12 1 0 0 0 0 0 0 0 0 2 1 29 3 0 0 0 0 0 0 1 1 0 0 0 3 5 1 2 0 0 3 1 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 4 7 13 10 4 2 1 1 1 2 17 100 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 d 2H J 21 | 80 80 d 2H J 76 | 79 78 dd 2H J 21 76 | 78 77 t 1H J 21 | 76 75 m 3H | 58 58 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN1C(=O)C(Oc2ccccc2)(c2ccccn2)c2ccccc21 | ir: 0 1 1 6 4 4 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 2 5 2 7 1 4 4 12 9 5 3 4 1 7 4 12 5 100 47 25 9 3 1 5 1 1 1 1 1 2 20 3 1 2 1 1 2 1 2 4 5 3 4 7 9 6 6 14 4 5 5 4 2 3 9 9 2 6 5 2 1 1 1 0 1 1 0 0 3 1 1 0 3 2 2 1 3 2 0 0 1 1 0 1 1 5 3 1 1 1 3 1 1 1 0 3 3 3 4 1 1 1 1 3 2 5 3 2 2 1 3 19 19 16 34 1 3 2 12 25 5 4 3 4 6 14 87 6 3 4 6 2 1 50 3 5 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 2 2 2 8 6 3 2 3 9 20 55 51 6 6 6 4 1 2 4 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 dd 1H J 16 33 | 78 78 dd 1H J 14 78 | 76 76 td 1H J 16 70 | 74 73 m 6H | 73 72 ddd 1H J 14 33 68 | 71 70 m 3H | 60 59 m 1H | 53 52 ddt 1H J 13 24 167 | 52 51 m 1H | 49 47 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C=Cc1cc(C(=O)OC)ccc1N | ir: 4 4 14 5 10 22 20 15 9 4 11 5 5 4 1 3 4 4 5 5 2 3 4 3 3 2 2 2 2 3 3 5 4 2 3 3 6 3 3 3 3 2 2 2 3 2 2 2 2 2 2 2 2 5 18 5 2 2 2 3 2 2 2 3 6 5 3 2 2 4 3 2 2 2 2 4 8 20 6 8 12 15 4 4 3 2 2 2 2 2 2 2 3 2 5 4 2 2 2 2 3 7 3 3 4 5 3 3 2 2 2 2 2 2 3 7 12 7 4 3 4 4 2 3 2 3 3 5 3 8 7 14 10 3 3 2 3 2 2 2 2 3 7 4 4 13 8 5 4 1 2 9 6 0 3 27 100 26 10 0 1 4 6 8 4 5 4 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 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 2 2 2 2 1 2 2 2 1 2 2 2 3 2 2 4 2 3 5 9 8 9 17 6 3 4 3 2 2 2 2 2 1 2 2 2 1 2 2 2 8 29 4 2 2 2 2 2 2 2 2 4 33 54 7 4 3 3 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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 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: 81 80 d 1H J 21 | 79 78 dd 1H J 21 85 | 78 77 d 1H J 166 | 71 71 d 1H J 86 | 64 63 d 1H J 165 | 48 47 s 2H | 39 39 s 3H | 38 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CCCC1(C)OCC2(CC=O)CCC1O2)COC1CCCCO1 | ir: 7 4 3 6 9 6 6 10 8 5 3 3 5 12 5 12 8 7 6 2 7 3 2 1 3 2 2 2 6 3 3 4 5 3 1 1 2 3 4 5 5 9 12 2 2 3 3 22 40 8 5 1 1 2 7 14 2 2 6 7 8 16 3 10 20 17 3 8 27 44 29 25 25 24 24 6 3 3 4 2 12 62 6 3 1 1 6 3 1 3 2 3 2 2 5 2 3 2 1 2 6 5 6 9 16 11 20 8 6 12 10 22 15 5 28 14 20 18 11 19 13 4 12 10 11 8 6 3 8 35 14 10 1 4 1 2 2 1 2 2 2 2 1 2 2 7 5 12 34 8 2 2 1 1 1 2 1 0 0 1 1 0 1 1 1 0 1 1 0 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 1 1 1 0 0 1 1 1 0 1 1 0 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 2 2 2 2 5 3 3 16 13 16 20 13 8 14 7 10 10 39 100 15 8 4 1 3 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 96 96 t 1H J 62 | 47 46 t 1H J 32 | 39 38 d 1H J 117 | 38 37 m 3H | 36 36 d 1H J 119 | 36 35 m 1H | 35 34 dd 1H J 57 112 | 28 27 dd 1H J 63 173 | 26 25 dd 1H J 63 173 | 21 20 ddd 1H J 53 71 134 | 20 19 ddt 1H J 53 73 135 | 19 16 m 6H | 16 14 m 6H | 14 12 m 2H | 11 11 d 3H J 15 | 9 9 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc2cc(F)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O | ir: 1 1 1 2 3 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 7 1 1 1 1 1 1 2 5 1 1 1 6 1 8 23 22 24 3 1 2 2 12 12 10 15 8 1 1 2 3 4 1 4 3 2 1 1 1 0 4 1 1 1 21 27 7 4 3 2 3 3 2 1 1 1 1 1 1 3 1 1 1 1 2 1 1 1 1 2 2 1 2 2 1 2 2 1 1 2 1 2 5 5 10 9 5 10 9 2 2 3 6 3 6 4 4 8 5 12 3 3 2 2 1 2 4 10 29 13 49 7 2 15 40 5 2 1 1 2 5 6 2 1 1 1 2 9 3 6 35 36 37 5 2 2 2 1 1 1 1 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 3 3 4 7 8 1 17 43 100 10 4 1 3 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 80 79 dd 1H J 7 22 | 79 79 dd 2H J 31 50 | 79 78 ddd 1H J 22 38 86 | 77 77 dd 2H J 31 51 | 75 75 dd 1H J 23 121 | 72 72 ddd 1H J 22 85 104 | 61 60 m 1H | 29 28 t 2H J 63 | 18 16 qt 2H J 63 79 | 16 16 d 3H J 53 | 10 10 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2ncnc(Cl)c2cc1C | ir: 3 3 3 4 18 16 5 3 5 3 2 3 3 3 3 3 6 9 45 65 88 5 3 4 4 3 4 0 46 19 6 4 4 2 2 3 3 26 8 9 13 11 4 3 3 6 6 10 23 70 11 14 10 7 3 3 3 3 3 5 3 4 5 13 32 54 37 8 18 23 60 44 14 0 5 7 2 1 4 8 19 9 7 7 3 3 27 7 1 2 5 5 4 5 6 23 51 42 10 3 4 4 4 4 2 4 5 19 14 7 5 6 3 5 10 10 56 25 15 6 2 3 4 11 10 7 5 5 4 9 13 12 4 3 4 3 3 4 4 7 47 24 4 42 31 6 4 3 3 3 16 5 3 6 29 100 60 14 3 3 3 3 3 3 3 2 22 3 3 4 3 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 4 3 5 5 5 2 3 4 3 3 4 4 3 7 5 11 16 7 28 55 20 12 6 5 5 2 3 3 2 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 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: 87 87 s 1H | 79 79 t 1H J 7 | 76 76 d 1H J 7 | 23 23 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(Cl)n1 | ir: 5 5 0 2 3 20 55 11 5 3 3 1 1 2 1 1 2 2 2 4 4 2 5 4 3 5 4 6 3 2 7 13 15 7 4 5 13 8 8 88 19 22 33 8 3 4 7 3 7 6 5 4 100 45 9 7 3 5 3 2 6 3 9 6 7 2 18 16 21 6 12 5 4 8 5 7 3 4 9 32 47 64 14 34 22 10 3 29 6 4 3 5 6 3 2 4 3 1 4 5 10 6 8 4 13 2 2 1 1 1 2 1 1 2 5 8 11 6 4 16 10 18 19 18 14 23 6 6 8 10 12 9 9 9 14 24 9 16 9 4 18 26 25 12 55 15 19 47 17 99 47 28 9 3 4 2 1 19 34 9 4 4 1 0 1 1 1 1 1 2 2 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 2 2 2 2 2 2 1 1 1 2 1 4 5 4 2 2 5 3 2 1 3 3 2 4 28 38 9 20 27 78 16 8 11 4 5 5 24 96 11 4 0 1 2 1 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 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; 1HNMR: 80 80 d 1H J 82 | 77 77 s 2H | 74 73 dq 1H J 8 82 | 61 60 s 1H | 25 25 d 3H J 8 | 14 14 s 17H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(CCc1ccccc1)N1CCC(CNc2ccc3[nH]cnc3n2)CC1 | ir: 7 10 10 9 18 11 20 10 1 5 8 5 6 10 12 11 23 66 16 11 9 11 9 6 17 14 13 4 9 10 22 9 8 5 9 3 7 6 7 12 18 8 3 3 2 10 9 19 5 11 4 7 68 21 8 5 1 4 2 1 4 11 19 14 9 3 2 8 13 12 11 4 6 7 5 7 5 14 12 7 4 46 11 10 6 16 13 5 27 31 10 7 10 28 5 4 5 8 9 10 9 7 4 5 12 13 16 14 15 10 11 5 2 3 2 3 5 6 6 8 4 3 8 9 9 3 11 7 5 5 3 5 4 2 4 18 9 6 12 7 17 21 12 14 25 22 17 65 100 25 16 3 3 8 8 14 21 4 3 0 11 9 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 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 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 1 1 2 3 3 3 2 8 4 1 3 4 5 3 21 10 18 11 24 4 6 3 2 3 2 2 3 2 2 2 1 1 2 2 1 2 2 2 3 2 6 12 43 24 35 17 6 6 2 1 2 2 0 1 1 1 1 1 1 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 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 d 1H J 73 | 79 78 d 1H J 75 | 73 72 m 5H | 68 68 d 1H J 75 | 65 64 t 1H J 58 | 36 35 t 2H J 95 | 34 33 t 2H J 55 | 33 32 m 2H | 32 31 m 2H | 30 29 tt 2H J 10 97 | 20 18 m 4H | 17 16 dddd 1H J 54 71 97 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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