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BrCCCCCn1c(-c2ccccc2)nc2ccccc21 | ir: 0 0 1 1 1 2 1 1 0 1 1 0 0 0 1 0 0 3 1 2 1 1 3 4 1 1 1 0 1 2 1 1 1 2 1 5 4 3 1 0 0 9 100 28 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 0 1 1 0 1 4 13 3 1 1 6 3 1 1 1 1 0 1 0 0 1 1 1 2 0 0 0 0 0 1 0 0 0 1 0 0 0 2 1 0 1 1 2 2 2 3 5 0 2 1 1 2 1 1 1 1 3 3 1 2 1 2 1 2 1 2 2 4 4 12 1 6 2 3 3 10 2 4 1 1 7 12 5 1 3 1 1 3 1 1 0 0 1 0 0 0 0 1 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 1 1 1 2 1 1 3 10 5 6 14 24 21 3 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 0; 1HNMR: 78 78 m 2H | 77 76 m 1H | 76 75 m 3H | 75 75 m 1H | 74 73 m 2H | 42 42 t 2H J 66 | 34 34 t 2H J 47 | 19 18 m 4H | 15 14 tt 2H J 58 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]([C@@H]1CO1)N(Cc1ccccc1)Cc1ccccc1 | ir: 6 3 4 5 4 3 5 6 6 5 7 6 3 3 3 2 3 5 3 2 3 3 6 6 3 4 4 3 3 10 17 38 14 12 5 5 7 17 19 50 100 0 6 8 6 3 4 5 4 4 4 4 4 4 5 4 9 6 4 6 5 6 4 5 4 3 4 36 14 6 4 5 6 3 6 14 9 14 31 11 8 33 11 14 10 3 4 6 6 38 34 12 7 5 6 6 6 16 13 5 7 8 14 6 4 3 3 4 2 3 3 3 3 3 3 3 2 3 4 5 5 6 5 3 2 3 3 4 4 6 6 10 3 11 11 42 34 10 4 6 8 16 24 99 64 13 7 5 8 5 4 23 6 5 4 2 2 4 4 3 2 2 3 2 3 3 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 3 3 4 4 3 5 7 6 5 10 39 52 39 96 32 76 10 6 6 4 6 5 6 7 3 4 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; 1HNMR: 73 72 m 3H | 73 73 s 7H | 38 37 d 2H J 123 | 36 36 d 2H J 124 | 34 33 dddt 1H J 15 29 43 55 | 31 30 dd 1H J 29 75 | 29 28 m 2H | 12 11 dd 3H J 15 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Nc2cc(Cl)nc(Sc3ccc4nc(C)ccc4c3)n2)[nH]n1 | ir: 2 3 7 9 9 25 40 19 6 27 6 18 18 8 4 2 3 7 5 3 2 2 3 9 21 19 6 1 7 3 2 2 3 3 4 19 24 40 5 1 2 4 4 0 4 40 19 28 4 4 6 2 11 34 81 27 63 30 5 2 6 6 6 80 100 33 8 19 32 22 14 9 6 3 15 6 6 4 3 2 4 4 2 25 4 2 3 3 2 2 9 7 1 40 52 1 6 4 0 1 4 2 0 3 7 7 2 14 9 11 24 75 6 4 2 4 4 3 3 4 4 9 11 5 4 3 5 21 32 2 2 3 3 2 1 7 11 4 23 83 18 4 59 34 25 21 11 10 8 10 27 2 3 6 25 30 43 24 2 5 3 2 4 58 68 4 34 5 2 0 2 4 3 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 2 3 2 1 2 4 7 1 2 3 2 2 3 5 3 2 3 4 5 4 5 6 7 25 41 15 9 4 3 5 5 2 4 4 3 3 5 3 3 2 3 3 2 2 3 3 24 65 31 21 22 9 8 4 2 2 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3; 1HNMR: 91 90 s 1H | 84 84 t 1H J 22 | 80 80 dd 1H J 20 79 | 80 79 d 1H J 74 | 77 76 dd 1H J 21 72 | 74 74 s 1H | 73 73 dt 1H J 8 79 | 65 64 s 1H | 57 57 s 1H | 27 27 d 3H J 7 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C(CC=C(C)C)c1ccccc1 | ir: 10 5 0 6 10 5 1 7 12 15 3 11 11 5 6 7 10 5 8 10 11 7 5 9 8 3 3 8 8 7 37 10 19 4 4 10 9 3 7 10 16 15 15 11 9 5 5 9 6 0 5 9 5 0 5 9 6 1 7 11 5 4 6 10 7 4 14 12 9 31 10 11 6 5 13 9 6 4 8 9 4 3 8 8 4 3 8 10 4 4 13 13 3 3 8 8 3 23 14 9 2 4 9 6 2 5 10 7 3 9 13 9 2 7 10 7 7 9 13 14 5 10 10 11 9 9 13 13 5 12 18 9 9 7 15 9 18 11 8 13 10 15 49 11 23 14 14 4 4 8 8 8 5 25 7 3 4 10 8 9 5 8 6 1 4 9 5 1 4 9 5 1 5 9 4 1 5 8 4 1 5 8 4 1 5 8 4 2 6 7 3 2 6 7 3 2 6 7 3 3 7 6 2 3 7 6 2 3 7 6 2 3 7 6 2 4 8 5 1 4 8 5 1 4 8 5 1 5 8 5 1 5 8 4 1 5 8 4 1 5 8 4 2 5 7 4 2 6 7 3 2 6 7 3 3 6 6 3 3 7 6 3 3 7 6 2 4 8 8 5 6 11 7 4 6 12 6 5 8 10 10 8 28 25 25 42 58 100 61 15 12 9 8 6 8 8 6 3 6 7 4 3 6 7 4 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 7 6 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 3 6 6 4 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 4 6 5 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 5 2; 1HNMR: 73 73 s 5H | 52 51 th 1H J 16 67 | 41 41 m 1H | 27 26 dtdd 1H J 10 20 83 166 | 25 24 m 1H | 22 22 d 3H J 15 | 17 16 ddt 6H J 12 24 164 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)Cn1c(-c2c(F)cc(OC)cc2F)c(Cl)nc(-n2cccn2)c1=O | ir: 5 6 4 4 1 2 5 3 48 15 14 7 22 13 9 7 18 16 12 20 10 12 5 6 2 3 4 6 9 6 4 3 3 3 5 10 1 4 3 8 37 8 7 7 5 5 9 3 7 3 5 9 3 2 3 2 9 5 3 4 3 4 4 4 14 34 40 39 32 15 8 5 4 3 3 2 2 3 2 1 2 3 2 2 2 3 2 1 3 3 10 4 3 10 15 4 4 3 2 5 5 15 23 7 8 5 4 5 4 13 1 19 40 13 7 7 6 4 6 6 9 80 5 3 6 4 7 4 37 4 1 3 3 1 0 4 30 7 3 3 3 3 7 30 100 4 8 2 3 21 5 5 3 4 17 32 20 3 5 5 3 26 11 3 3 1 2 3 2 2 2 2 2 1 2 3 2 2 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 4 1 2 4 4 2 4 4 4 4 6 4 15 2 13 5 15 47 35 8 25 34 5 2 5 2 4 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 79 79 d 1H J 25 | 79 78 d 1H J 31 | 71 70 t 1H J 28 | 66 66 m 2H | 42 41 dd 1H J 62 112 | 39 39 dd 1H J 61 113 | 38 38 s 2H | 19 18 ddddt 1H J 15 46 61 78 140 | 15 14 dqd 1H J 64 76 124 | 13 11 dqd 1H J 63 74 123 | 10 9 d 3H J 79 | 9 8 td 3H J 15 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1nc(Cl)c2c(n1)N1CCOCC1CO2 | ir: 1 3 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 4 4 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 52 3 1 1 1 1 1 0 1 1 1 0 4 1 1 1 1 1 0 0 1 1 1 0 1 1 1 3 2 1 2 1 1 5 1 1 1 1 0 1 1 6 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3 1 1 1 2 1 3 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 1 0 0 1 1 1 1 2 100 12 3 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 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 1 1 1 1 1 1 1 1 1 1 1 0 2 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 46 45 dd 1H J 52 103 | 43 42 dd 1H J 51 103 | 41 40 m 2H | 40 40 p 1H J 51 | 40 39 ddd 1H J 41 67 141 | 39 38 m 1H | 39 38 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc([C@]23CCN(C)C(=O)[C@H]2CCC2(C3)OCCO2)c1 | ir: 5 10 4 7 4 5 6 8 8 4 2 3 5 5 1 3 4 9 7 25 12 3 6 9 6 5 18 27 2 2 2 20 10 14 4 4 6 8 6 6 13 21 16 4 3 5 7 40 47 1 6 8 7 1 2 3 2 7 8 7 3 39 25 8 7 30 7 9 13 11 6 8 5 7 9 6 2 2 2 8 37 10 5 4 11 14 11 16 6 10 18 24 14 5 12 6 5 3 4 3 2 1 4 8 15 6 4 9 8 8 14 20 5 22 7 7 9 18 17 10 20 20 30 17 10 31 16 17 12 21 7 11 5 8 10 47 74 25 20 13 7 24 14 8 4 2 2 6 18 100 31 2 0 4 3 13 19 7 6 0 1 4 11 3 9 5 5 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 1 2 2 0 1 1 1 0 0 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 3 2 2 3 6 4 3 11 11 18 27 9 8 6 9 14 25 46 20 27 56 37 13 6 6 5 4 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 71 m 1H | 71 71 ddd 1H J 13 21 81 | 69 69 t 1H J 22 | 68 68 ddd 1H J 13 22 75 | 40 39 m 2H | 39 38 m 4H | 37 36 ddd 1H J 33 60 123 | 35 34 ddd 1H J 34 59 123 | 29 29 s 2H | 28 28 dd 1H J 37 64 | 24 23 m 2H | 22 21 ddd 1H J 33 60 132 | 21 17 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1 | ir: 5 7 5 2 7 2 7 4 10 5 5 15 2 1 2 1 2 3 2 0 1 4 2 5 7 25 23 15 16 7 4 4 5 5 3 3 3 19 4 34 48 3 17 4 2 5 2 3 3 2 1 1 1 3 7 4 2 2 1 0 1 4 5 7 2 1 2 3 4 2 6 1 5 1 1 4 5 1 1 5 2 2 1 3 1 1 1 1 1 1 1 13 3 5 13 3 8 3 5 8 11 2 1 3 7 2 3 2 5 5 4 2 2 5 1 1 3 3 5 13 12 18 13 13 10 4 4 6 8 14 6 3 1 2 2 7 1 2 4 47 8 2 8 29 37 24 14 14 27 61 6 5 4 3 4 4 7 6 2 1 1 1 2 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 2 2 1 1 2 1 1 1 1 1 3 4 6 5 16 9 15 100 16 20 4 3 2 1 1 1 1 2 2 1 1 1 1 2 1 3 2 1 4 11 10 45 47 38 10 3 2 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 tt 1H J 8 19 | 78 77 m 3H | 77 76 m 1H | 76 76 h 1H J 9 | 76 75 ddd 1H J 16 71 88 | 74 74 m 3H | 73 72 d 1H J 90 | 72 72 m 1H | 59 59 t 1H J 56 | 47 46 dt 1H J 68 88 | 45 44 dt 2H J 8 56 | 37 37 s 3H | 32 31 ddt 1H J 9 69 139 | 29 29 ddt 1H J 9 68 138 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(CC)OCC(=O)c1ccccc1 | ir: 4 3 3 3 4 3 3 3 4 3 5 7 4 2 1 4 4 2 2 6 8 4 13 31 12 4 2 5 5 4 17 21 37 100 62 22 8 0 11 49 13 10 18 9 7 1 5 4 2 2 3 4 2 0 2 4 5 0 2 5 2 0 3 8 7 3 5 8 13 26 16 7 5 3 4 5 4 2 15 28 7 2 2 2 1 1 2 2 0 1 2 2 0 3 7 5 3 2 3 3 1 2 3 4 1 4 7 14 13 11 14 7 9 4 12 12 10 7 18 14 9 16 15 27 28 15 15 9 10 5 4 3 8 3 28 6 4 6 3 7 13 30 60 44 38 35 41 6 5 4 3 1 1 2 2 0 1 2 2 1 5 4 2 0 1 3 1 0 1 3 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 3 4 5 5 7 8 4 4 3 6 8 6 9 20 30 20 27 97 82 8 12 9 7 3 2 4 3 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 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 79 79 m 2H | 76 75 m 1H | 75 75 m 2H | 48 47 d 1H J 150 | 47 46 d 1H J 150 | 37 36 ttq 1H J 16 47 62 | 17 15 m 2H | 15 12 m 5H | 10 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(c2cc(Cl)ncc2N)OC(C)C(C)O1 | ir: 1 1 2 3 1 1 3 4 1 2 7 4 4 8 4 3 4 12 7 4 2 3 4 7 12 11 4 2 2 3 4 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 3 3 2 2 1 1 2 1 2 1 1 2 2 1 2 3 6 4 4 2 2 3 4 4 2 1 2 2 2 3 3 14 7 2 1 1 1 1 1 2 2 1 1 1 1 2 3 1 1 1 1 1 2 8 3 2 1 3 3 2 2 1 1 1 1 2 2 2 1 1 2 3 6 7 3 1 1 1 1 1 2 1 5 3 0 1 1 1 1 1 1 1 1 1 1 0 7 1 1 1 1 5 16 3 5 5 25 9 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 1 2 1 1 1 1 1 1 2 2 1 2 2 2 3 7 3 2 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 44 0 2 1 1 1 1 1 1 1 3 10 100 9 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 s 1H | 73 73 s 1H | 45 45 s 2H | 40 39 qdd 2H J 19 30 50 | 20 19 q 2H J 82 | 13 12 m 6H | 11 10 t 3H J 81 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(COCCCNC(=O)OC(C)(C)C)c1N | ir: 4 9 1 4 2 9 10 11 9 17 4 3 6 13 26 11 13 3 2 5 6 3 4 5 6 24 9 16 18 19 12 6 5 4 3 4 2 5 10 14 13 6 3 3 4 9 5 3 3 1 3 3 3 4 2 3 2 3 5 8 6 3 3 1 2 2 2 2 6 2 2 2 3 5 2 5 4 4 1 1 1 1 1 2 1 9 2 1 1 1 1 2 6 3 3 2 3 3 19 5 2 2 2 1 2 2 7 5 9 3 4 4 4 4 3 3 1 3 2 5 4 5 5 2 4 2 2 4 5 4 3 5 3 1 2 2 1 2 1 4 13 6 4 14 38 32 4 13 31 39 18 16 6 36 38 4 2 5 24 12 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 1 2 2 2 2 4 11 14 8 11 16 9 4 2 1 1 1 1 1 1 2 2 2 2 1 1 2 3 4 10 1 2 7 7 15 22 11 7 2 7 16 100 7 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 71 71 dq 1H J 9 76 | 70 70 ddd 1H J 7 13 79 | 70 69 m 1H | 51 50 t 1H J 49 | 44 44 d 2H J 9 | 42 42 s 2H | 36 35 t 2H J 58 | 32 32 td 2H J 49 61 | 22 22 d 3H J 7 | 19 18 p 2H J 60 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-c1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1 | ir: 1 1 1 1 1 5 7 2 1 1 1 2 1 1 1 1 1 4 2 17 2 9 23 3 2 1 1 1 3 7 6 2 9 10 3 4 2 9 13 6 9 24 12 30 9 3 10 15 61 31 16 5 8 1 1 3 2 1 1 0 1 1 1 4 2 2 1 2 4 2 1 1 1 2 6 25 4 3 5 1 1 0 1 1 1 1 1 1 0 19 1 1 0 1 0 1 4 2 1 4 2 7 7 3 1 0 2 1 12 7 5 1 2 1 0 1 1 1 2 2 2 2 2 3 4 2 2 3 2 5 3 5 10 6 6 19 1 3 28 7 3 1 4 2 7 31 12 4 4 12 2 13 41 44 11 0 13 2 4 5 37 8 41 100 8 1 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 1 1 1 1 1 1 2 3 3 3 14 14 37 21 6 4 4 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 2 3 5 4 15 48 23 13 5 3 2 1 2 1 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 dd 1H J 15 75 | 79 78 d 1H J 10 | 75 74 ddd 1H J 15 75 82 | 73 72 m 4H | 72 71 m 3H | 71 70 dd 1H J 13 84 | 56 56 q 2H J 9 | 40 40 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOC(=O)Nc1onc(-c2ccc3cnccc3c2)c1CC(C)C | ir: 2 5 3 2 1 2 2 1 1 2 4 3 1 1 2 1 1 2 2 1 2 2 10 7 3 13 9 3 2 2 5 3 1 2 1 1 1 1 2 2 2 2 2 2 22 12 21 15 4 2 2 7 9 9 2 3 2 1 2 1 3 2 2 7 7 2 3 5 13 2 1 2 2 3 3 4 7 3 3 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 0 1 1 1 1 1 2 2 2 10 1 3 1 1 1 2 1 8 0 22 2 1 1 1 5 6 3 4 8 2 2 1 1 1 7 2 2 2 2 4 5 3 2 11 4 2 1 3 8 30 6 6 10 10 2 24 3 1 2 2 4 39 9 100 12 2 1 1 1 2 1 0 1 2 10 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 3 3 4 4 3 8 11 12 23 19 7 3 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 14 18 5 1 2 1 1 1 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 92 92 t 1H J 18 | 87 86 dd 1H J 14 45 | 83 82 m 2H | 81 80 dd 1H J 20 96 | 78 78 m 2H | 60 59 ddt 1H J 59 116 173 | 53 53 ddt 1H J 13 24 170 | 53 52 m 1H | 48 47 dt 2H J 14 58 | 29 29 d 2H J 97 | 20 18 dtt 1H J 69 96 136 | 10 9 d 5H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)n2cc(I)c3nc(-c4c(C)nn(C)c4C)cnc32)cc1 | ir: 2 4 5 2 5 7 3 8 18 14 11 3 2 11 68 9 12 5 4 2 2 2 0 1 5 17 20 2 3 2 1 2 7 1 1 0 1 1 1 1 2 2 0 2 2 2 2 3 7 1 2 3 6 5 2 1 1 1 1 4 3 5 3 8 5 3 4 13 4 3 6 13 17 3 2 9 5 4 2 1 1 12 8 16 17 22 54 8 3 29 8 4 4 15 100 10 2 1 1 1 2 4 1 0 0 1 0 0 1 1 1 5 6 9 3 3 4 4 8 6 15 3 3 3 4 8 14 5 3 2 7 2 1 0 0 1 1 0 0 0 0 0 1 0 0 1 2 2 1 3 3 1 0 0 0 2 1 0 0 0 1 5 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 1 0 1 1 1 1 1 2 2 3 12 8 11 14 11 6 11 12 2 3 1 8 3 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 s 1H | 85 84 s 1H | 78 77 m 2H | 72 72 m 2H | 37 37 s 3H | 25 25 s 3H | 24 24 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CC(c2ccc(C(=O)O)c(O)c2)C(c2ccsc2)=C(c2ccccc2)N1 | ir: 5 4 3 4 9 8 6 5 7 6 7 17 6 18 16 9 29 14 18 53 14 60 49 29 20 6 11 23 13 8 18 14 8 4 5 7 19 19 16 10 47 12 56 10 33 35 29 10 20 6 5 3 4 9 12 31 7 7 8 3 5 22 9 9 5 5 8 15 50 11 7 5 12 6 16 18 8 15 18 27 41 17 9 23 15 13 17 9 12 17 6 8 7 7 13 46 20 14 3 4 4 4 6 6 17 5 7 3 4 3 4 4 3 7 46 24 9 8 3 7 16 7 8 5 14 6 8 6 8 8 8 9 63 32 17 8 9 6 7 2 45 11 11 74 8 7 10 5 6 6 16 8 14 50 39 24 9 0 100 7 4 2 26 3 4 4 3 2 3 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 6 4 5 4 4 5 7 12 25 14 43 95 64 32 34 30 93 54 28 7 59 10 4 4 4 5 4 4 4 4 3 5 6 22 18 33 42 17 11 7 8 7 5 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 89 89 s 1H | 78 77 d 1H J 83 | 74 73 m 8H | 71 70 m 2H | 69 69 dd 1H J 7 21 | 47 46 td 1H J 8 70 | 29 28 dd 1H J 70 161 | 27 26 dd 1H J 70 161 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)s1 | ir: 12 4 6 7 6 3 3 12 16 16 3 5 7 6 15 14 9 31 68 61 26 42 23 34 24 18 8 11 5 4 3 2 2 6 22 10 6 17 4 4 4 9 20 46 13 17 6 4 4 4 3 3 5 15 50 23 9 3 20 22 14 7 7 3 3 1 5 3 2 7 6 11 5 4 5 9 3 2 2 3 2 3 5 9 12 26 40 21 3 4 3 4 3 6 5 25 30 12 5 6 2 1 4 2 8 9 20 73 43 5 5 4 7 12 5 7 19 20 16 14 20 18 23 6 4 5 6 10 15 14 22 9 9 8 5 3 7 15 28 10 6 2 3 6 35 20 45 44 9 8 30 45 84 28 7 4 2 5 7 2 2 4 3 1 1 2 1 1 1 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 1 1 1 1 0 1 1 1 1 2 2 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 2 1 2 2 2 2 3 3 3 2 8 12 8 5 19 38 32 39 22 33 44 100 28 11 4 3 3 3 1 0 2 2 2 1 4 6 4 17 14 21 21 26 16 10 2 2 2 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 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 82 81 s 1H | 79 79 d 1H J 70 | 78 78 d 1H J 71 | 76 76 s 1H | 76 76 m 3H | 74 73 m 3H | 39 39 s 3H | 24 24 s 3H | 13 13 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC1CC1)NNc1nncc(N2CCC(c3ccccc3)CC2)c1C(F)(F)F | ir: 6 19 8 7 7 8 13 4 9 4 3 5 7 5 1 10 19 14 7 3 8 8 16 23 14 9 8 14 32 13 10 12 13 19 48 9 11 25 18 19 15 54 47 10 6 5 6 2 5 5 5 1 7 9 6 7 4 2 2 1 1 1 1 4 1 3 2 11 13 4 3 0 2 2 3 7 9 3 4 5 4 4 1 3 4 8 25 7 7 4 1 2 3 2 3 3 4 10 59 13 19 3 3 2 1 3 18 12 7 4 1 5 12 4 1 2 5 4 2 4 2 4 4 3 2 3 3 6 12 28 18 7 13 6 10 6 21 19 37 22 44 4 4 19 39 13 29 55 71 67 8 6 4 7 3 5 10 5 3 4 25 3 1 0 1 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 0 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 2 2 7 3 2 2 2 5 11 8 11 15 5 23 44 14 13 12 8 2 1 2 2 2 1 1 1 2 2 2 3 2 5 3 8 2 30 94 100 57 53 48 14 6 3 2 1 2 2 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 87 87 d 1H J 66 | 83 83 s 1H | 73 73 ddt 2H J 9 69 78 | 73 72 m 3H | 37 37 ddd 2H J 55 82 121 | 35 34 ddd 2H J 55 82 123 | 27 27 m 1H | 24 23 d 2H J 70 | 22 21 ddt 2H J 54 82 128 | 20 19 ddt 2H J 54 82 128 | 16 15 tt 1H J 59 70 | 7 6 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cccc(-c2ccc(C3CC(C(=O)O)=NN3c3ccccc3F)cc2)c1 | ir: 1 1 0 2 2 2 1 1 1 1 1 4 2 2 2 4 3 3 2 2 4 3 7 100 1 5 3 1 1 1 2 1 1 1 1 1 1 1 1 1 3 1 3 44 2 4 8 35 4 1 1 1 1 1 3 2 9 2 1 1 1 2 4 3 2 1 1 2 3 2 3 3 3 3 2 7 3 4 5 23 8 3 2 4 2 1 2 3 2 2 5 3 1 1 1 1 1 2 3 2 1 1 5 4 4 2 1 1 1 1 1 2 1 2 2 3 1 2 1 1 4 1 1 3 6 4 2 2 3 1 2 1 1 1 1 1 2 8 2 1 5 4 1 5 1 1 2 5 10 2 6 1 3 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 7 1 5 83 15 6 3 0 2 3 3 6 51 85 13 3 2 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 m 2H | 75 74 m 3H | 74 72 m 4H | 71 70 m 2H | 69 68 ddd 1H J 11 22 79 | 53 52 m 1H | 41 40 q 2H J 67 | 25 24 dd 1H J 69 144 | 23 22 dd 1H J 70 143 | 15 14 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1COc2ccc(Nc3nc(-c4ccncc4)nc4cn[nH]c34)cc2N1 | ir: 1 1 4 4 4 9 3 2 2 3 5 8 8 9 5 7 11 3 4 11 12 8 5 3 8 6 5 2 10 13 36 14 15 28 20 6 20 100 49 30 5 8 2 7 6 5 4 2 2 1 5 4 4 5 21 7 4 0 1 1 1 0 2 6 1 0 14 14 5 10 3 2 4 13 3 1 2 1 4 2 1 1 1 1 1 4 32 1 2 2 1 2 4 8 7 1 1 2 1 2 9 3 2 1 1 3 8 5 3 3 3 17 0 3 3 2 6 3 4 2 2 3 2 4 12 10 2 1 1 1 1 1 3 6 4 3 6 29 30 2 7 36 16 6 3 15 2 9 41 8 24 58 19 14 4 48 23 25 7 13 2 2 1 1 74 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 1 0 1 1 1 1 1 0 1 1 2 3 5 6 12 42 22 6 2 3 1 0 1 1 0 0 1 1 0 0 1 1 1 1 2 3 2 8 11 35 43 67 31 19 7 5 2 2 1 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 97 s 1H | 87 87 m 2H | 86 86 s 1H | 84 84 s 1H | 82 82 m 2H | 72 72 m 2H | 69 69 d 1H J 82 | 46 46 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC1CCN(c2nc3ccccc3[n+]([O-])n2)CC1 | ir: 2 2 2 2 3 2 2 3 3 3 6 16 6 5 5 7 3 3 6 11 9 37 17 17 11 8 5 3 2 3 3 3 2 3 2 2 2 2 3 2 3 5 21 11 3 4 4 3 3 5 9 6 100 58 5 9 9 4 4 10 8 11 5 2 2 2 3 3 4 5 2 2 3 8 5 3 4 5 26 8 5 3 3 3 8 4 11 4 4 3 5 5 4 3 4 3 3 3 2 4 3 3 4 5 4 10 4 4 3 3 3 5 3 4 2 4 7 8 5 5 4 5 10 4 6 4 5 4 3 3 11 5 6 3 3 4 5 13 5 6 5 3 44 14 24 35 9 5 21 9 3 4 3 0 16 6 4 6 92 3 3 5 4 40 4 3 2 1 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 2 2 2 2 2 2 2 3 5 4 4 3 3 4 4 2 4 3 12 11 9 31 12 4 4 5 2 2 2 2 7 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 38 37 dd 1H J 15 58 | 32 31 m 3H | 30 29 ddd 2H J 52 79 133 | 28 28 ddd 1H J 15 45 59 | 24 23 ddd 1H J 15 44 59 | 23 22 d 2H J 79 | 21 20 m 1H | 20 19 dddd 2H J 52 59 79 125 | 17 16 dddd 2H J 53 59 79 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2)cc1 | ir: 2 1 3 2 1 1 1 2 18 3 2 2 1 1 2 2 15 3 3 4 1 3 7 3 14 2 1 2 2 5 3 3 1 4 2 2 4 8 6 5 22 100 10 2 5 3 3 1 1 3 2 2 2 7 19 16 3 5 2 0 2 3 7 1 1 2 3 18 3 4 2 1 2 2 1 1 2 3 4 3 5 12 17 4 2 2 1 1 2 1 1 1 6 3 1 1 3 2 0 1 3 3 1 13 4 4 1 1 2 2 0 1 3 4 0 2 2 1 0 2 3 3 2 2 2 2 1 2 5 3 2 3 5 2 3 31 2 1 0 2 3 0 1 12 7 3 2 33 12 8 8 15 7 19 13 3 2 1 1 2 12 6 2 2 1 1 1 5 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 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 0 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 0 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 2 2 3 5 13 11 17 41 20 15 4 3 3 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 2 28 30 18 5 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 97 96 s 1H | 77 76 m 2H | 75 75 m 1H | 75 74 m 5H | 74 73 m 2H | 72 71 tt 1H J 13 67 | 67 67 d 1H J 161 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(N)[nH]c(C)c1C | ir: 1 4 4 3 3 9 5 3 7 2 1 2 3 4 7 6 7 6 5 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 4 10 4 3 2 1 1 1 8 4 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 8 8 4 1 1 1 1 1 1 1 1 1 1 1 1 7 2 1 1 1 1 1 1 1 1 1 2 4 11 4 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 32 1 1 3 0 1 1 1 1 1 7 1 2 5 2 3 7 14 1 1 1 3 100 30 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 1 0 0 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 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 5 4 2 1 1 1 2 1 1 1 1 1 2 2 1 1 0 1 1 1 1 6 60 51 4 2 2 2 1 2 10 9 3 6 78 60 15 3 1 2 2 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 95 94 s 1H | 58 58 s 2H | 44 43 q 2H J 64 | 23 22 s 3H | 22 21 s 3H | 14 14 t 4H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C(=O)O)ccc2c1C1(CCS2(=O)=O)OCCO1 | ir: 2 1 6 6 3 1 0 1 1 1 1 5 2 1 1 2 5 3 2 2 3 8 32 23 7 2 2 2 1 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 0 1 1 1 0 2 2 1 3 3 1 2 0 1 2 1 1 1 3 2 1 3 14 4 2 2 1 2 2 4 8 1 2 11 30 1 1 13 9 2 1 3 4 2 2 5 2 2 1 1 1 0 1 3 3 4 7 5 2 4 3 4 12 4 1 2 1 1 1 1 1 1 3 2 4 7 2 2 2 4 1 1 1 0 2 2 0 0 1 1 1 1 1 1 1 1 2 9 9 4 2 1 1 1 1 1 0 1 7 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 3 2 1 1 2 1 1 1 4 11 2 6 10 3 2 1 1 1 1 1 1 5 100 3 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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; 1HNMR: 78 78 s 2H | 41 40 m 2H | 39 38 m 2H | 37 36 m 2H | 26 25 m 2H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2ccccc2CNCC(N)=O)cc1 | ir: 0 1 1 1 1 2 1 1 2 2 2 2 1 1 3 10 2 6 3 5 5 5 1 3 3 3 1 3 4 2 6 9 6 5 2 2 1 1 1 1 2 1 10 11 2 2 3 2 7 11 2 3 5 3 4 12 5 2 1 4 3 8 15 2 2 2 2 4 4 3 1 3 4 1 1 1 2 4 1 0 1 1 1 1 1 0 1 3 3 3 2 1 2 1 1 1 1 1 1 0 1 0 1 1 2 2 2 1 1 1 5 14 14 4 8 9 3 1 1 2 1 1 1 2 2 1 1 1 1 1 2 3 1 2 1 2 4 10 1 2 4 1 1 1 1 2 2 8 4 2 1 2 2 2 2 1 4 18 27 16 4 1 1 2 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 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 2 3 12 22 8 8 2 0 1 1 1 1 1 1 1 0 1 1 1 2 3 6 9 17 6 3 0 0 1 2 0 3 5 77 100 9 1 1 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 dd 1H J 12 76 | 75 74 m 2H | 74 73 m 3H | 70 69 m 2H | 67 67 s 2H | 40 40 dd 2H J 7 61 | 38 38 s 2H | 38 37 p 1H J 59 | 35 35 d 2H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN2CC(C(=O)O)C3(CC3)C2=O)c(OC)c1 | ir: 4 1 1 1 1 2 1 2 4 7 4 6 11 17 13 4 5 3 5 12 10 16 100 36 23 11 28 15 17 33 9 5 6 5 3 1 4 4 5 8 9 4 9 6 4 1 4 8 5 0 4 2 4 6 13 15 16 4 2 1 2 2 3 3 2 2 7 55 13 7 3 4 3 5 9 14 3 10 71 15 7 11 5 6 4 5 5 7 14 5 6 6 1 7 4 8 28 10 14 6 4 6 10 8 4 2 2 1 1 1 1 1 3 21 5 3 5 4 7 6 7 1 0 3 5 3 2 5 4 3 2 10 6 18 16 7 5 2 2 3 5 3 5 38 11 2 3 3 4 1 45 48 19 21 46 2 1 1 2 1 3 2 14 3 1 1 1 1 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 1 0 1 1 0 1 1 3 3 2 2 1 2 6 18 6 5 9 5 14 48 20 9 6 5 13 3 1 1 1 2 1 1 1 0 1 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; 1HNMR: 71 71 m 1H | 66 65 m 1H | 65 65 s 1H | 47 46 dd 1H J 8 140 | 45 44 dd 1H J 8 140 | 38 38 d 6H J 40 | 37 37 dd 1H J 27 117 | 35 34 dd 1H J 27 115 | 28 27 t 1H J 28 | 18 17 m 2H | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1ccc(C(=O)NCc2ccc(Oc3ccccc3F)cc2)c(N)n1 | ir: 1 1 0 1 1 1 1 2 3 4 4 2 2 1 1 3 1 3 1 1 3 4 4 1 1 1 1 1 1 1 1 0 0 1 0 0 1 1 1 1 3 17 27 19 5 4 3 2 1 1 1 3 1 1 3 1 3 2 1 1 1 2 0 0 0 0 2 2 1 3 1 0 1 2 2 0 1 1 0 1 2 1 0 0 0 0 3 1 1 1 1 0 0 1 0 0 1 1 2 2 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 1 1 1 1 1 1 1 2 0 1 0 0 0 0 0 0 1 2 3 1 2 2 3 1 7 6 3 1 3 4 5 3 8 4 1 10 43 18 2 1 2 8 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 8 11 2 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 20 2 1 0 1 2 4 5 2 1 1 2 5 100 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 84 | 79 79 t 1H J 57 | 74 73 dddd 1H J 11 40 79 86 | 73 72 m 5H | 71 70 ddd 1H J 11 34 89 | 70 69 s 2H | 69 68 m 2H | 45 45 dt 2H J 9 57 | 44 44 d 2H J 7 | 34 34 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(F)ccc2c1c(CCNCc1ccccc1)cn2C | ir: 2 1 1 1 2 1 3 4 4 1 3 1 1 1 0 1 1 3 1 1 3 1 1 3 5 2 3 2 4 9 7 8 7 4 2 3 3 2 4 20 85 16 14 18 39 20 14 32 12 3 3 4 10 44 16 8 8 2 10 2 3 7 15 33 20 19 25 25 5 10 2 3 3 12 15 11 5 3 10 1 5 4 1 1 1 2 3 5 3 10 1 1 2 2 2 1 3 6 7 8 3 3 1 6 12 47 13 17 36 95 4 2 6 3 30 7 1 4 5 8 12 5 3 4 3 3 5 4 30 4 3 2 4 7 23 51 0 9 3 2 1 2 4 28 21 11 2 2 2 5 2 3 4 4 11 6 1 1 1 0 3 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 3 2 2 2 3 4 19 18 22 100 26 17 13 10 5 5 4 2 2 2 1 1 1 1 4 2 3 6 38 88 16 9 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 1 1 0 0 0; 1HNMR: 74 72 m 5H | 72 71 dd 1H J 79 101 | 70 70 dd 1H J 48 79 | 69 68 d 1H J 8 | 42 42 dt 2H J 8 53 | 39 39 s 2H | 38 38 s 3H | 32 31 p 1H J 51 | 30 29 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2c(OCCO)nn(C)c2NS(=O)(=O)c2ccc(C(C)(C)CO)cc2)cc1 | ir: 5 6 9 5 1 4 12 17 8 13 25 15 4 17 10 15 20 28 64 18 3 31 23 5 12 3 4 3 6 3 3 3 6 12 11 9 8 14 8 7 12 11 3 3 2 4 6 5 9 2 5 8 7 2 19 7 12 9 8 6 2 9 4 2 3 4 17 12 7 8 5 2 5 5 5 11 3 3 3 3 4 3 6 18 18 26 82 87 52 22 32 37 24 12 10 19 49 45 15 18 10 6 11 8 25 9 1 2 4 2 0 3 5 4 8 11 3 4 5 7 9 15 4 12 15 8 4 5 5 5 1 4 6 2 1 15 19 4 2 3 6 26 4 3 2 2 1 6 25 20 5 4 4 2 2 2 2 0 1 2 1 1 3 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 2 3 3 2 0 2 4 7 9 12 6 14 43 22 10 5 16 78 100 23 71 11 5 2 0 2 2 1 1 1 2 1 1 1 3 2 10 86 87 7 3 3 2 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2; 1HNMR: 78 77 m 2H | 76 76 m 2H | 74 73 m 5H | 43 43 t 2H J 51 | 39 39 s 3H | 38 38 dt 2H J 51 62 | 37 37 d 2H J 66 | 36 36 m 1H | 24 24 d 3H J 9 | 21 21 t 1H J 66 | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc4cc(C)ccc4n3)cc2)cc1 | ir: 1 0 5 0 0 0 0 0 0 1 2 3 5 3 1 1 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 4 2 1 2 1 3 12 8 15 74 10 3 7 14 2 1 2 1 1 2 2 3 1 8 5 4 2 1 1 1 2 1 1 0 0 0 0 0 0 1 1 4 7 2 5 4 6 3 1 0 1 1 2 4 1 1 1 1 1 2 0 2 1 0 0 0 1 0 0 0 1 0 2 1 0 1 0 1 1 2 1 1 1 1 1 1 0 0 0 1 1 5 2 1 1 0 0 1 2 5 1 5 5 5 29 14 8 7 5 16 11 3 1 0 0 0 0 1 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 2 3 7 3 26 100 17 8 4 4 3 2 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 dd 1H J 22 81 | 79 79 d 1H J 81 | 77 77 d 1H J 81 | 76 75 t 1H J 21 | 75 75 m 3H | 71 71 m 1H | 71 70 d 6H J 86 | 70 70 m 4H | 70 70 s 3H | 25 25 s 3H | 24 23 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)N1CCN(C2CCCNC2)CC1 | ir: 17 6 11 28 28 15 33 10 8 15 8 3 11 3 2 6 10 2 1 2 4 3 2 1 1 2 3 2 4 2 16 2 4 18 6 4 3 4 17 31 22 11 5 25 14 7 19 0 2 2 4 2 3 16 48 19 39 79 11 6 4 11 8 5 4 12 24 10 33 9 5 4 16 9 2 2 5 12 3 5 3 4 2 43 20 26 10 11 11 23 6 11 3 3 2 4 7 8 10 12 1 4 4 7 5 3 1 7 3 5 26 44 9 17 17 20 2 35 6 12 17 12 11 31 9 22 4 8 18 18 49 11 7 5 25 35 22 8 8 3 4 3 11 13 18 9 4 6 1 3 42 34 5 3 1 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 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 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 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 1 2 4 7 5 3 3 2 2 2 3 15 19 25 23 100 63 37 13 5 3 2 3 2 3 5 2 2 1 1 4 5 4 4 75 43 9 4 1 1 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 5H | 52 51 s 2H | 35 33 m 4H | 30 30 ddd 2H J 43 60 115 | 29 28 m 6H | 28 27 m 1H | 27 26 dt 1H J 41 116 | 18 17 m 2H | 17 16 m 1H | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(-c2cccc(F)c2)nc2cnc(C#CC3(O)CCCCC3)nc21 | ir: 5 6 3 3 5 3 5 2 5 4 6 5 18 5 4 7 4 4 4 3 2 17 25 55 10 4 5 5 14 9 3 1 4 5 5 9 4 13 51 61 11 10 11 4 18 26 24 19 50 3 2 2 3 4 6 3 4 4 3 4 5 3 3 2 2 5 4 13 23 5 4 5 9 10 16 10 31 7 5 9 5 4 3 2 4 6 6 15 17 12 10 15 7 5 3 4 4 3 2 3 3 4 2 2 4 5 3 8 4 6 3 6 7 5 2 7 6 5 7 3 4 18 3 40 17 22 20 7 13 7 4 8 27 8 3 4 8 51 10 11 2 2 8 6 4 70 0 5 4 23 49 2 5 3 3 14 4 2 2 5 100 1 4 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 2 1 1 2 2 2 22 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 2 2 3 2 2 3 2 3 5 5 15 6 5 4 4 10 4 10 10 9 69 31 10 3 2 3 5 4 31 12 2 2 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 2 2 2 2 1 1 2 2 1 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 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; 1HNMR: 89 88 s 1H | 78 78 ddd 1H J 11 21 75 | 76 75 dt 1H J 22 121 | 75 75 td 1H J 51 78 | 71 70 dddd 1H J 12 21 77 100 | 40 40 s 2H | 29 29 s 1H | 20 19 ddd 2H J 47 71 128 | 18 16 m 7H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=NC#N)SC | ir: 1 1 1 2 3 2 1 2 2 4 3 3 5 8 14 5 7 8 12 9 6 7 4 3 2 2 1 3 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 3 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 3 3 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 2 7 5 2 1 2 4 3 1 3 2 1 2 2 1 4 2 2 2 1 1 2 3 2 1 1 1 0 0 1 1 0 0 1 1 0 1 2 2 4 3 2 100 6 2 2 1 0 0 2 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 3 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 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 6 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 1 2 1 5 34 12 2 1 3 2 3 4 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 t 1H J 23 | 35 34 qd 2H J 22 58 | 25 25 s 2H | 13 13 t 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNc1nncc(N2CCC(c3cc(Cl)cc(Cl)c3)CC2)c1Cl | ir: 3 1 1 1 1 1 2 2 2 1 1 1 1 4 2 3 2 2 3 10 30 6 20 35 100 5 3 3 3 3 3 10 1 2 2 1 2 2 8 10 20 2 2 2 2 3 2 1 1 3 3 4 25 3 12 21 7 11 12 6 2 3 1 1 3 6 13 6 2 5 3 1 1 1 7 1 8 3 1 11 6 5 1 0 4 49 17 6 3 1 5 4 5 7 4 3 1 3 6 1 1 2 4 3 3 6 2 2 2 2 4 8 1 1 2 2 1 2 2 5 5 1 6 7 2 5 13 4 9 4 3 2 4 2 5 40 24 61 19 2 5 3 27 40 4 1 16 5 1 2 2 1 5 8 14 3 2 7 3 19 1 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 1 1 1 0 0 1 0 0 0 0 1 0 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 17 7 11 5 17 7 1 3 2 1 1 2 1 1 1 1 2 6 61 7 2 1 2 2 2 6 16 22 11 56 9 7 5 5 1 1 1 1 1 1 2 1 1 1 1 1 0 0 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 72 72 t 1H J 21 | 71 71 m 2H | 69 69 t 1H J 45 | 47 46 d 2H J 46 | 37 36 ddd 2H J 56 83 123 | 35 34 ddd 2H J 56 83 123 | 28 27 tt 1H J 48 60 | 23 22 ddt 2H J 54 82 128 | 20 19 ddt 2H J 54 82 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cnc(Cc2cnc(OC)c(-c3cccc(Cl)c3)c2)cn1 | ir: 2 2 2 2 3 5 1 31 8 10 10 14 8 12 11 16 36 14 46 22 8 7 3 2 4 3 2 2 6 4 11 24 5 8 9 7 14 33 31 11 12 4 4 9 4 4 15 47 8 3 4 4 3 1 2 2 10 2 6 2 2 0 3 5 5 2 7 8 4 13 69 19 7 8 14 20 5 8 4 9 3 5 1 1 2 3 7 14 13 20 4 6 3 3 6 15 13 5 3 4 11 2 1 2 7 27 12 2 9 15 45 7 7 6 26 9 0 5 9 4 10 21 50 12 7 9 12 9 6 10 7 3 4 40 15 63 15 4 2 60 9 3 4 3 7 64 4 2 2 2 5 10 20 15 5 7 4 1 9 19 2 4 9 0 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 2 2 2 3 4 2 2 2 3 3 5 5 17 11 9 100 55 15 8 4 2 2 3 5 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 dt 1H J 8 16 | 82 82 d 1H J 9 | 79 79 dt 1H J 9 18 | 78 78 s 1H | 75 75 m 2H | 74 74 t 1H J 78 | 74 73 ddd 1H J 13 20 79 | 43 43 q 2H J 67 | 42 41 q 2H J 9 | 41 40 s 2H | 14 13 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1COC(=O)NS(=O)(=O)NCCOC(C)C | ir: 1 8 6 2 2 1 3 2 1 12 7 5 9 7 6 3 3 1 3 8 5 8 3 2 3 5 6 4 6 7 4 15 4 7 5 4 3 5 2 2 2 2 2 3 4 5 7 4 3 5 2 1 2 4 5 2 8 7 8 2 5 11 15 10 6 10 17 14 7 9 7 8 5 6 27 27 9 6 4 3 7 8 2 2 4 2 4 7 2 100 14 8 6 4 2 2 6 5 9 4 5 9 3 6 16 29 41 19 11 14 7 7 11 3 9 6 8 8 5 5 6 4 4 10 5 5 4 9 9 11 9 14 13 15 11 22 19 20 22 33 8 5 12 5 4 3 6 12 40 29 8 7 6 8 6 6 3 2 1 2 2 0 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 0 1 1 0 1 1 1 1 1 2 3 1 1 2 3 2 1 2 2 1 3 3 4 6 11 9 8 20 13 12 15 5 10 6 2 2 1 2 1 1 1 2 2 3 2 5 6 6 22 87 25 20 25 26 5 4 5 3 2 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 77 d 1H J 80 | 77 76 t 1H J 22 | 75 74 d 1H J 42 | 73 72 dd 1H J 20 81 | 69 68 dd 1H J 22 43 | 67 67 t 1H J 68 | 56 55 s 2H | 55 54 s 1H | 40 39 s 3H | 37 36 m 4H | 32 31 dt 2H J 46 69 | 23 22 s 3H | 12 11 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(O)c(-c2cccc(-c3cccc(-c4cc(C)cc(OC)c4O)n3)n2)c1 | ir: 1 2 2 2 0 6 3 2 1 2 2 2 3 2 3 2 3 3 5 2 2 2 3 4 2 3 5 3 6 6 12 11 6 7 3 4 9 3 2 3 4 6 2 2 2 2 14 75 9 13 4 4 6 16 4 1 3 2 2 2 2 2 4 3 7 7 5 8 13 8 3 3 3 7 4 3 3 7 10 5 54 18 10 8 23 4 3 3 3 3 4 3 4 2 3 3 6 5 7 3 5 9 2 4 11 6 3 1 2 1 1 3 5 2 1 1 2 2 2 3 2 2 2 2 2 3 5 2 3 1 2 6 3 2 2 7 6 3 7 3 2 3 3 3 8 19 3 6 7 3 5 4 6 23 21 1 3 4 3 5 2 3 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 2 2 3 2 5 9 5 17 51 14 19 100 23 3 7 8 10 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 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: 96 96 s 1H | 92 92 s 1H | 84 83 ddd 2H J 11 20 82 | 78 77 ddd 2H J 42 73 82 | 75 74 m 3H | 74 73 d 1H J 26 | 70 69 m 2H | 67 67 d 1H J 20 | 39 39 s 3H | 38 38 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n(-c2ccccc2F)n1 | ir: 8 6 7 4 0 14 8 24 3 8 12 21 4 4 3 3 2 3 3 2 1 2 4 5 4 3 2 2 2 3 5 3 2 5 4 5 3 4 3 4 9 7 6 19 15 10 4 2 2 3 6 13 11 4 3 1 2 3 2 1 2 2 3 3 4 5 5 4 11 19 28 29 16 18 29 23 5 3 2 2 3 3 5 7 21 100 35 9 6 12 8 2 2 4 5 5 4 6 3 2 3 3 2 1 2 2 2 2 2 2 2 9 9 9 7 5 4 5 6 3 3 2 2 2 3 3 6 30 21 6 2 4 6 7 2 2 3 8 1 2 3 5 5 3 3 5 5 18 16 11 3 2 2 1 2 2 2 4 5 4 4 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 4 2 3 5 8 10 58 31 13 8 4 4 3 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 78 78 ddd 1H J 16 36 82 | 75 73 m 2H | 73 72 ddd 1H J 16 69 102 | 70 69 s 1H | 44 44 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. |
Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)ccc21 | ir: 2 3 1 4 0 2 3 2 1 2 5 3 1 2 1 1 1 1 2 2 5 7 2 2 4 2 2 1 2 2 1 1 2 2 9 3 4 3 2 6 2 3 8 3 2 3 10 100 68 4 2 1 2 19 11 5 11 4 4 29 5 6 5 1 3 1 4 8 14 6 4 18 6 2 5 3 1 2 2 2 3 3 2 6 11 21 44 30 18 9 11 16 6 3 1 1 2 1 1 1 2 4 5 2 2 3 1 2 4 5 16 4 4 8 1 2 2 2 5 17 4 9 1 6 9 4 3 4 2 2 2 1 1 1 0 1 1 0 1 4 5 1 1 3 9 1 9 2 1 0 1 5 5 29 4 3 21 3 2 26 4 18 10 32 2 0 0 2 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 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 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 2 2 4 6 8 7 12 21 9 17 20 5 7 5 52 6 2 3 1 2 2 1 1 2 2 1 1 2 2 2 68 29 3 2 1 2 1 1 1 1 1 1 1 1 1 0 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 82 82 s 1H | 78 78 dd 1H J 25 120 | 77 76 d 1H J 83 | 76 75 dd 1H J 46 77 | 75 75 s 1H | 73 72 m 1H | 72 72 ddt 1H J 9 20 82 | 70 70 ddd 1H J 26 77 102 | 47 46 dt 2H J 9 57 | 38 38 s 3H | 28 28 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(-c2ccc(F)cc2)s1 | ir: 4 4 8 4 6 4 1 17 13 6 13 10 5 7 7 14 11 10 7 12 20 21 25 45 49 60 23 17 10 18 10 13 8 8 4 6 7 28 11 5 5 19 76 63 100 47 9 3 8 6 13 9 12 8 35 41 23 20 4 4 24 2 4 3 2 1 2 3 16 6 7 6 3 2 3 4 11 31 18 5 32 29 5 2 5 2 6 13 4 3 6 6 8 3 6 3 1 2 8 42 11 8 3 3 1 3 3 5 3 29 24 6 5 12 63 18 4 2 4 11 5 3 2 3 6 4 7 4 4 5 3 6 28 10 24 11 4 4 13 18 5 4 5 2 2 6 9 21 31 45 13 8 27 26 7 23 30 17 11 4 2 5 11 3 4 3 2 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 6 9 20 15 33 37 56 12 11 4 6 3 5 2 6 24 30 7 3 0 2 3 3 1 3 6 9 3 17 25 30 23 18 10 10 4 3 2 1 2 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0; 1HNMR: 80 80 d 1H J 25 | 78 78 d 1H J 70 | 77 77 m 2H | 76 76 d 1H J 83 | 75 75 dd 1H J 26 82 | 74 74 d 1H J 70 | 72 71 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc2ccc(Cn3ccnc(N)c3=O)cc2s1 | ir: 3 8 15 8 8 4 5 7 30 29 22 13 8 11 35 40 23 71 5 20 10 5 0 6 21 20 5 3 7 6 4 4 5 5 5 3 1 5 20 0 2 3 3 2 4 42 42 12 14 3 6 4 2 5 9 38 19 5 2 22 13 3 2 1 2 2 5 7 7 15 5 4 4 4 4 2 1 1 1 2 7 7 2 1 2 12 11 16 8 3 9 18 7 6 8 13 13 21 12 2 4 17 39 13 2 2 4 4 8 10 4 6 3 4 18 27 4 6 6 2 2 6 4 12 2 3 3 10 18 34 64 53 1 5 5 4 7 11 91 12 6 6 5 7 10 3 1 2 2 6 13 14 75 62 10 64 78 20 5 1 2 4 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 1 1 1 1 1 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 4 4 5 3 3 2 2 1 4 2 2 8 5 21 14 19 28 75 14 6 6 4 1 1 1 2 1 1 2 3 1 5 52 66 6 1 0 2 2 0 0 2 4 0 4 100 7 4 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 m 1H | 77 76 d 1H J 79 | 74 74 dt 1H J 9 84 | 74 73 ddt 1H J 8 19 79 | 73 72 d 1H J 86 | 59 59 s 2H | 51 50 q 2H J 9 | 28 28 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(F)ccc1-c1cn(CCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)[nH]c1=O | ir: 3 2 2 2 4 2 2 3 3 2 2 3 2 2 2 3 3 3 2 5 2 2 2 3 4 2 3 10 3 2 2 2 2 2 2 4 3 3 3 7 3 2 2 3 2 3 5 3 2 2 2 3 4 9 9 47 10 5 3 4 3 3 3 4 6 6 3 3 4 4 5 3 2 2 2 2 9 4 2 3 2 2 2 5 4 3 3 4 2 3 3 2 2 2 3 3 3 3 3 4 7 3 3 2 3 3 3 3 3 3 2 4 10 5 5 2 2 3 3 3 3 3 4 3 2 3 8 3 2 3 3 3 2 2 3 3 8 19 4 4 2 2 2 3 3 2 3 4 2 13 10 6 6 6 7 3 3 3 5 19 3 2 2 4 3 100 3 0 2 3 2 1 2 3 2 1 2 3 2 1 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 3 4 2 2 2 3 2 2 3 4 4 3 5 16 8 3 8 4 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 3 5 15 4 3 4 3 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; 1HNMR: 81 81 t 1H J 9 | 77 76 dd 1H J 48 81 | 75 75 dq 2H J 14 110 | 73 72 m 2H | 70 69 dd 1H J 80 102 | 38 37 td 2H J 9 71 | 31 31 d 1H J 121 | 30 30 dd 1H J 13 110 | 29 29 d 1H J 121 | 28 27 dd 1H J 33 110 | 26 25 m 2H | 25 25 s 3H | 22 21 dd 1H J 44 75 | 21 20 dtd 1H J 14 33 46 | 19 19 dd 1H J 35 75 | 19 18 tt 2H J 56 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#C[C@@H]1C[C@@H]1COc1nc(Cl)nc(N2CCC(c3n[nH]c4nccnc34)CC2)n1 | ir: 1 1 2 1 2 1 5 6 6 3 1 1 1 1 1 2 0 1 1 1 1 2 2 3 9 5 5 5 1 1 1 1 4 33 10 2 3 3 3 2 4 8 3 5 1 1 1 0 2 2 2 3 20 36 13 11 5 3 6 3 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 5 3 5 1 1 1 1 1 3 3 5 7 3 1 1 2 1 1 3 3 1 2 13 6 2 2 3 3 5 1 1 3 3 2 3 1 2 0 1 4 1 1 1 1 1 2 1 2 2 2 2 1 0 0 1 1 1 1 2 1 1 1 2 4 22 4 2 5 15 100 14 5 1 1 1 1 1 1 7 2 25 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 3 2 6 2 4 4 2 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 1 1 2 4 6 6 7 3 1 0 0 0 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 31 | 85 84 d 1H J 33 | 44 43 dd 1H J 70 135 | 42 41 m 3H | 39 38 ddd 2H J 73 101 152 | 32 31 p 1H J 57 | 25 25 ddd 1H J 51 61 79 | 22 21 dddd 2H J 57 73 101 139 | 19 18 m 3H | 17 16 dt 1H J 62 71 | 15 14 td 1H J 51 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccccc1C(=O)Cl | ir: 7 4 0 3 5 3 1 4 6 2 2 3 6 3 5 8 9 5 9 14 32 31 20 20 28 32 8 8 5 2 4 4 5 2 4 5 4 2 3 5 7 6 16 30 9 1 2 6 3 0 2 5 3 0 2 6 3 0 3 5 3 1 6 9 11 9 5 8 6 11 14 8 3 2 6 10 2 1 4 4 2 1 4 6 5 1 4 4 1 2 4 4 2 2 5 4 4 9 6 12 10 10 13 8 3 2 37 9 4 4 6 4 1 5 7 5 0 7 10 3 2 6 10 10 16 14 9 3 3 6 10 7 100 83 26 11 22 15 18 33 19 22 20 1 5 14 12 8 3 9 29 1 2 6 5 2 2 5 4 0 3 6 3 0 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 1 1 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 0 2 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 4 1 2 4 3 2 2 4 4 4 4 4 3 2 3 5 3 3 4 6 6 4 6 6 13 11 14 96 29 1 5 8 3 1 4 5 3 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 2 1 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 80 79 ddd 2H J 17 44 76 | 77 76 td 1H J 16 78 | 76 76 td 1H J 17 78 | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1noc(-c2ccc(Cl)cc2)c1Cl | ir: 5 3 2 4 6 9 16 13 20 12 4 4 4 4 7 26 34 6 4 3 3 3 3 3 4 3 2 3 2 2 3 3 3 13 16 5 3 2 3 3 3 2 2 3 3 2 3 3 3 8 3 4 4 0 44 44 16 5 4 3 3 3 3 3 3 3 3 5 3 10 3 2 5 5 5 9 6 4 3 4 2 2 3 3 5 6 7 4 2 2 3 4 30 7 2 3 3 3 8 31 27 4 3 3 3 2 3 3 2 2 3 3 2 7 15 5 3 6 21 83 11 3 2 8 21 7 1 9 5 2 28 18 4 3 3 3 3 18 41 4 3 6 62 4 4 3 3 4 9 20 5 6 6 10 4 3 3 3 3 3 2 2 6 2 2 2 3 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 6 3 4 4 12 16 14 60 100 40 8 7 9 5 3 6 5 3 3 2 2 2 2 3 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 2 2 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: 76 76 m 2H | 75 74 m 2H | 44 44 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. |
O=C1c2ccccc2C(=O)N1CCNCCCO | ir: 1 1 0 4 11 3 4 4 3 6 3 3 5 10 3 4 13 21 15 15 2 5 7 11 8 9 7 3 7 4 5 3 4 7 6 2 6 24 34 59 18 15 23 23 24 34 6 15 3 3 2 1 5 2 1 1 7 13 8 2 2 5 2 4 2 3 6 3 16 9 2 6 7 19 3 1 2 1 1 2 5 1 1 6 2 3 2 3 3 4 3 10 8 15 34 16 8 3 1 1 3 2 1 2 2 2 1 1 4 6 36 17 7 24 4 6 8 7 6 14 45 29 13 10 2 3 5 5 9 2 2 4 8 8 7 11 2 3 11 1 2 1 1 1 1 2 1 0 1 1 1 1 2 4 43 3 9 2 1 3 4 1 1 1 1 0 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 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 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 0 1 1 0 1 1 1 0 1 1 1 1 1 2 2 0 1 2 2 0 1 3 7 4 14 52 19 2 8 32 100 60 18 4 5 3 2 2 1 2 1 2 3 2 6 99 13 3 1 1 1 1 1 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 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0; 1HNMR: 79 78 dd 2H J 31 50 | 77 77 dd 2H J 31 51 | 39 38 m 3H | 37 36 t 2H J 31 | 30 30 tt 1H J 36 45 | 29 28 m 4H | 18 17 p 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc2cccnc12)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1 | ir: 6 5 11 7 3 2 2 3 4 12 5 3 3 2 3 3 2 2 4 5 1 2 1 1 1 5 2 2 1 3 5 6 8 9 21 4 8 4 3 12 24 48 14 38 13 68 100 7 9 5 5 1 2 4 3 2 4 2 1 2 2 6 17 3 2 3 1 2 6 4 4 2 2 2 2 3 5 3 2 6 8 4 3 3 4 2 3 1 2 3 3 2 1 2 2 8 3 3 2 1 2 2 1 2 1 2 2 5 5 3 2 3 9 6 10 10 23 10 10 8 31 3 4 3 6 5 3 3 3 2 3 4 2 5 5 37 7 3 5 3 5 11 21 9 11 7 7 10 32 7 13 30 45 5 2 5 3 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 4 3 2 3 2 3 2 2 6 10 4 21 52 52 16 6 0 2 3 1 1 1 2 1 0 1 1 1 1 1 1 1 2 2 2 2 8 12 6 2 2 2 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 87 86 dd 1H J 17 40 | 82 82 dt 1H J 16 83 | 81 81 s 1H | 77 76 m 1H | 76 75 dd 1H J 40 82 | 75 74 m 1H | 74 74 s 1H | 74 73 m 8H | 73 72 m 2H | 47 46 t 1H J 46 | 43 42 dd 1H J 47 120 | 40 40 dd 1H J 46 119 | 39 38 ddd 1H J 36 61 117 | 38 37 ddd 1H J 37 62 117 | 36 36 ddd 1H J 36 61 123 | 35 34 ddd 1H J 36 62 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C)c1N(CC(C)OS(C)(=O)=O)S(C)(=O)=O | ir: 15 8 3 3 9 8 9 12 5 4 3 3 5 4 1 5 6 2 2 3 3 3 2 3 3 3 2 3 3 2 1 3 3 2 3 5 3 2 2 3 2 2 6 9 7 27 17 6 3 1 5 4 3 0 3 5 6 5 7 7 3 3 3 5 2 1 3 6 7 3 10 25 50 11 7 7 8 7 9 9 4 4 5 4 5 6 18 100 80 0 8 5 4 2 5 4 1 2 4 6 14 9 23 16 15 5 5 4 4 3 6 3 1 3 4 3 2 4 4 4 6 9 7 8 3 3 4 2 3 4 4 2 1 3 4 2 2 4 3 5 6 10 4 2 2 3 3 2 1 3 3 1 2 3 2 1 2 5 3 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 2 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 2 2 3 3 1 2 4 3 4 6 7 3 2 2 4 3 1 3 4 4 2 8 18 20 9 16 16 18 3 3 3 3 1 3 3 2 1 2 3 2 1 2 3 2 1 3 3 2 2 3 3 2 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 71 71 m 1H | 71 70 m 2H | 49 48 qt 1H J 59 68 | 42 42 dd 1H J 57 117 | 40 39 dd 1H J 59 117 | 30 30 d 6H J 35 | 24 24 d 6H J 6 | 14 14 d 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(OS(C)(=O)=O)c1c(C)ccc(C2CC2)c1-c1ccc2c(c1)CCCO2 | ir: 25 9 24 20 17 13 12 45 14 3 2 6 1 1 1 1 2 1 2 1 3 2 1 2 1 1 0 2 3 2 3 3 3 1 1 6 5 6 12 11 5 2 5 4 2 1 5 4 11 8 4 8 6 5 17 18 14 12 3 6 5 6 1 2 1 3 4 1 8 5 7 13 33 42 8 11 16 4 10 4 8 5 0 3 16 5 1 12 55 92 13 10 22 19 5 10 2 46 26 62 100 19 23 8 7 3 4 8 11 3 10 9 4 2 4 2 2 7 4 3 1 20 66 20 8 3 4 2 5 3 2 3 2 2 2 2 1 3 10 11 7 8 7 9 6 10 6 7 10 6 5 3 5 7 1 1 0 0 2 1 1 1 3 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 3 5 4 2 1 2 3 5 1 1 7 8 10 21 60 93 33 50 68 80 5 11 7 2 3 1 2 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dt 1H J 9 20 | 73 73 dq 1H J 10 86 | 72 72 dd 1H J 21 83 | 71 70 m 1H | 69 68 d 1H J 84 | 64 64 s 1H | 42 42 m 2H | 38 37 s 3H | 31 30 s 3H | 31 30 m 1H | 29 28 m 2H | 24 23 d 3H J 9 | 20 19 m 2H | 11 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C)c(COC2CCNCC2)c1 | ir: 3 3 3 6 12 10 11 14 14 12 6 5 6 10 7 5 7 7 8 7 7 12 10 17 32 19 16 20 12 22 31 25 23 24 7 7 11 9 13 6 4 4 4 4 4 12 14 13 13 35 11 11 43 38 43 23 9 0 15 5 11 11 11 12 10 7 8 17 14 18 19 20 22 12 4 11 8 9 5 5 3 2 3 4 4 1 3 4 2 3 4 4 21 15 31 15 7 7 8 8 4 4 4 3 2 3 5 5 8 11 12 15 19 21 12 34 85 100 54 17 14 8 16 11 11 15 21 41 36 46 19 9 14 8 5 4 3 2 3 2 2 3 10 8 23 12 2 4 5 19 21 3 3 11 14 2 3 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 2 2 2 1 2 3 4 3 2 7 6 5 4 9 5 4 6 9 11 9 33 17 39 27 41 7 7 5 3 3 3 5 3 1 6 4 5 5 7 5 9 13 33 56 42 12 8 4 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 70 dq 1H J 10 86 | 70 70 t 1H J 15 | 70 69 m 1H | 45 45 d 2H J 10 | 43 43 p 1H J 39 | 39 38 p 1H J 48 | 31 30 dddd 2H J 31 39 59 130 | 29 28 m 2H | 23 23 m 6H | 20 19 dddd 2H J 32 48 59 138 | 17 16 dddd 2H J 32 48 59 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(CCOS(C)(=O)=O)n1cc(-c2ncnc3[nH]ccc23)cn1 | ir: 7 6 16 8 11 5 6 4 4 3 4 5 4 7 5 4 14 19 6 15 54 19 12 5 1 4 3 3 15 23 3 1 2 2 6 2 3 4 4 8 10 10 7 10 17 14 12 10 11 19 38 3 9 4 3 1 3 4 11 5 7 8 8 7 4 2 8 7 7 30 7 17 12 57 27 28 26 6 5 2 2 8 3 4 13 12 12 31 20 20 6 2 4 2 2 4 3 13 17 36 78 24 22 13 14 9 2 2 3 2 0 2 3 3 2 4 4 3 1 9 8 11 13 8 10 4 2 4 9 12 5 5 3 4 3 10 10 10 8 9 5 54 24 9 4 2 2 2 3 5 23 18 16 16 29 58 100 4 5 3 5 2 5 9 5 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 5 5 3 3 2 5 3 4 2 2 3 4 6 8 47 46 25 16 7 11 26 9 6 2 3 1 1 2 2 1 1 1 2 1 1 1 2 1 1 4 3 7 10 11 46 58 6 3 7 3 1 2 2 1 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 90 89 s 1H | 82 82 s 1H | 77 77 s 1H | 75 74 dd 1H J 55 64 | 71 71 d 1H J 55 | 42 42 t 2H J 76 | 30 30 s 3H | 26 25 t 2H J 76 | 16 16 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)c1cccc(C(=O)O)c1 | ir: 13 13 13 13 13 16 13 13 20 16 13 16 16 16 14 14 21 17 12 16 25 66 56 28 11 14 14 13 13 14 15 17 18 17 14 12 14 16 13 12 12 14 12 12 12 13 14 15 15 14 12 11 12 12 12 12 12 13 13 13 12 13 12 15 17 17 12 12 15 15 13 14 12 13 12 12 21 25 28 40 15 16 13 12 22 30 46 22 14 37 14 12 12 12 12 12 12 12 12 14 13 12 12 12 12 12 13 16 13 13 12 12 11 12 16 14 16 18 15 14 13 13 15 18 13 12 11 13 13 12 12 12 12 12 12 12 12 13 19 21 13 12 12 13 13 16 15 16 12 12 12 12 12 12 12 12 12 12 11 12 12 12 12 12 12 11 12 12 12 11 12 12 12 11 12 13 12 12 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 12 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 11 11 12 12 13 12 13 12 12 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 13 13 11 12 13 12 11 12 14 14 14 15 18 18 21 23 16 13 8 13 18 11 0 82 100 69 40 11 8 13 15 11 10 13 13 11 10 12 13 11 11 13 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 12 12 12 11 11 12 12 11 11 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 12 12 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 12 11 11 12 11 11; 1HNMR: 83 83 t 1H J 22 | 82 81 ddd 1H J 13 22 81 | 79 79 ddd 1H J 12 22 86 | 76 75 dd 1H J 79 86 | 34 33 q 2H J 91 | 13 12 t 3H J 92 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(C)c(C(O)C(F)(F)F)s1 | ir: 3 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 2 1 1 1 3 3 1 0 0 1 1 0 1 2 1 0 0 1 1 0 0 1 1 0 1 1 1 1 3 2 1 0 0 1 0 0 0 1 1 5 6 1 1 0 0 1 1 0 1 1 2 2 4 2 1 1 1 2 1 2 1 2 2 2 5 28 2 2 3 16 15 3 4 4 2 3 1 1 1 1 4 1 1 19 2 6 4 3 1 1 0 1 1 1 0 1 2 1 0 0 1 1 1 1 1 1 1 1 1 1 0 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 9 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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 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 1 0 1 0 0 1 1 1 1 1 1 1 2 1 1 2 2 8 4 3 3 3 3 2 2 1 1 2 1 1 3 3 100 11 2 2 0 1 1 1 0 1 1 1 1 1 2 2 2 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 53 52 qd 1H J 74 121 | 50 49 dq 1H J 35 70 | 26 26 s 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(OC)c1C(=O)N[C@H]1C[C@@H](O)C[C@H]1Nc1nc2ccc(Cl)cc2s1 | ir: 2 1 7 3 8 6 3 1 7 3 2 3 2 3 2 2 3 4 4 3 4 5 8 10 18 2 8 11 18 5 4 4 4 1 4 9 40 9 5 17 4 3 24 5 5 3 5 17 13 0 4 1 2 1 13 23 3 1 1 1 1 1 3 2 4 5 5 6 4 8 2 2 3 4 1 1 1 1 4 3 13 6 3 3 6 4 29 27 5 5 2 1 2 3 5 2 2 2 2 7 2 2 2 3 8 4 4 3 3 2 2 2 6 6 2 2 5 3 4 3 7 4 2 3 4 4 2 2 5 1 1 1 3 3 6 5 1 1 1 3 6 1 2 4 6 9 33 30 11 8 4 5 1 1 1 1 1 11 10 1 2 2 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 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 1 0 1 1 1 2 1 1 1 1 2 1 1 1 3 2 2 4 2 13 4 5 21 15 5 3 2 3 1 9 100 18 8 2 3 3 1 1 1 1 1 1 1 1 7 14 38 56 27 8 5 1 3 2 1 1 1 1 1 0 1 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 0 0 0; 1HNMR: 76 75 m 2H | 74 73 m 2H | 69 68 d 2H J 83 | 62 61 d 1H J 71 | 44 44 m 2H | 42 41 m 1H | 42 41 tdd 1H J 12 25 55 | 41 41 d 1H J 59 | 39 39 s 5H | 22 21 m 2H | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)OC)c(C)c2)c(Oc2ccccc2)c1 | ir: 1 2 6 4 1 3 4 4 4 4 3 2 3 2 1 2 4 3 2 2 1 2 2 1 2 3 7 2 2 4 2 1 1 2 3 3 3 2 4 6 22 9 6 7 6 2 8 2 2 3 2 4 5 8 22 13 4 5 1 3 3 1 4 4 5 5 5 8 21 14 8 6 7 4 4 8 6 1 4 2 2 3 1 0 1 4 2 8 2 3 3 3 2 4 3 4 8 6 4 8 5 7 2 3 1 5 6 2 4 2 2 4 6 5 8 5 9 7 19 7 3 6 7 4 5 8 7 4 3 4 4 3 6 5 8 7 2 1 1 3 4 9 9 23 27 20 9 5 4 7 31 14 12 17 13 2 2 2 2 6 1 4 12 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 1 1 2 3 3 2 9 3 2 3 3 6 3 7 10 16 25 6 48 100 48 26 6 2 3 5 1 1 2 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 73 m 2H | 71 71 tt 1H J 14 75 | 71 70 m 2H | 70 69 dt 1H J 10 87 | 69 68 m 2H | 67 67 m 2H | 66 65 dt 1H J 9 17 | 46 45 h 1H J 58 | 42 41 dt 1H J 66 117 | 41 40 dt 1H J 66 117 | 37 36 s 2H | 29 29 m 2H | 27 26 m 4H | 23 22 m 1H | 23 22 s 3H | 20 19 dtd 1H J 57 66 141 | 14 13 d 3H J 59 | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(C(=O)c1ccc(OCC(=O)O)cc1)N1CCCC1 | ir: 5 3 2 3 2 6 3 4 9 12 8 19 15 42 16 19 11 10 31 21 43 33 25 10 10 9 5 1 2 4 3 4 2 2 1 0 3 3 5 30 9 6 5 6 6 12 4 5 6 7 8 2 2 2 6 7 43 13 5 4 3 1 2 5 5 5 8 10 7 11 15 6 7 4 5 5 10 8 47 42 35 26 26 45 23 7 8 24 27 11 4 3 3 19 5 2 4 4 5 6 5 2 4 3 3 4 7 7 4 5 2 3 8 7 3 3 3 5 15 14 7 11 5 5 9 14 11 10 12 9 9 5 3 1 1 3 2 1 1 2 10 12 22 100 21 22 13 4 3 7 14 24 5 4 2 1 1 1 1 0 0 1 1 8 1 0 0 0 0 0 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 2 5 10 3 2 2 5 1 4 17 23 20 11 32 35 12 5 1 4 8 3 5 63 83 16 20 3 1 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 70 70 m 2H | 47 46 s 2H | 39 39 t 1H J 70 | 34 33 m 4H | 21 20 m 4H | 20 19 dq 1H J 70 125 | 18 17 dq 1H J 71 126 | 14 12 m 2H | 9 9 t 3H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc2c3c(c1)CNc1ccccc1N3CC2 | ir: 8 13 17 17 6 2 4 3 3 9 9 4 2 3 3 2 6 2 1 2 2 2 1 2 1 0 2 2 10 6 6 4 3 3 3 9 7 8 3 4 17 85 23 41 18 17 13 6 4 2 2 2 1 2 2 2 1 1 1 2 1 0 2 6 4 0 5 1 1 1 2 2 2 7 9 6 3 2 5 1 1 1 1 1 1 6 3 4 5 13 12 4 3 2 3 31 7 2 2 2 2 2 5 22 22 16 7 6 4 3 1 1 1 1 3 2 2 4 9 6 7 2 1 3 6 4 7 2 2 5 2 3 4 6 9 7 5 11 27 46 39 18 12 3 4 18 7 7 34 6 14 23 51 3 2 7 5 8 7 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 1 0 0 1 2 1 1 3 1 1 1 2 1 0 1 7 7 9 37 22 68 10 5 5 2 2 1 1 1 1 1 1 1 2 2 1 2 2 2 6 4 11 35 38 100 29 12 4 4 4 2 3 1 2 1 1 1 1 1 1 0 1 1 0 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 71 71 ddt 1H J 10 17 83 | 71 70 m 4H | 70 69 ddd 1H J 21 73 82 | 68 67 dd 1H J 13 81 | 51 50 t 1H J 61 | 46 45 dd 2H J 8 61 | 42 41 t 2H J 41 | 31 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Br)c2occ(Cc3ccccc3)c2c1 | ir: 1 1 1 6 7 3 3 2 0 1 0 1 0 0 0 1 0 1 1 2 1 1 1 1 2 1 1 3 2 2 2 7 9 5 3 3 11 6 18 45 35 20 3 3 4 0 2 1 1 0 1 1 1 1 1 2 3 4 10 4 2 8 8 5 1 2 6 16 9 6 2 2 6 3 1 1 3 4 4 3 1 0 1 1 22 7 3 4 1 18 10 3 2 2 1 1 2 3 1 3 23 6 1 3 0 1 2 2 4 5 2 0 0 0 1 0 1 2 3 5 5 4 2 3 2 1 2 2 2 2 1 1 2 2 5 38 17 2 2 1 1 2 6 11 10 18 5 2 1 1 1 6 6 8 2 1 1 1 1 1 1 3 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 2 2 2 2 3 11 7 17 35 100 39 39 32 16 3 2 2 1 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 2H | 74 74 d 1H J 20 | 73 72 m 2H | 72 72 m 3H | 40 40 d 2H J 10 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1csc(-c2cn([C@@H]3OC(CO)C(O)[C@@]3(C)O)c3ncnc(N)c23)c1 | ir: 4 4 6 4 5 7 5 4 4 6 4 4 4 3 5 5 5 4 4 8 4 6 5 6 5 5 5 5 5 7 7 5 4 4 5 6 14 5 7 23 10 9 5 8 7 3 7 4 4 3 3 4 4 4 3 4 3 4 3 3 3 3 3 3 4 6 3 3 3 4 4 3 4 3 3 3 3 4 4 8 4 4 5 4 5 7 10 12 14 19 6 9 6 4 5 29 16 4 4 4 4 8 4 4 3 5 4 17 4 3 3 3 4 3 3 5 4 7 4 4 5 5 4 7 5 4 3 3 3 4 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 5 7 12 7 3 3 8 5 0 18 4 21 2 58 2 3 4 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 5 3 5 4 4 3 3 3 4 4 7 11 9 8 9 6 4 4 3 3 4 4 3 8 7 3 3 3 3 3 3 3 4 4 2 5 100 5 4 3 2 2 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 82 81 s 1H | 80 80 d 1H J 18 | 79 78 d 1H J 16 | 71 71 d 1H J 7 | 67 67 s 2H | 58 58 s 1H | 47 46 t 1H J 54 | 46 46 d 1H J 44 | 40 40 dt 1H J 21 42 | 40 39 s 1H | 39 39 tq 1H J 16 44 | 39 38 ddd 1H J 22 54 119 | 36 36 ddd 1H J 22 55 119 | 30 30 s 5H | 14 14 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2cc(=O)n(CC[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)cc2F)c1F | ir: 13 11 15 13 8 23 13 4 7 3 2 3 3 2 2 3 3 3 3 7 5 11 13 5 10 3 5 6 11 5 4 2 2 9 26 27 8 9 19 12 40 24 8 12 6 6 9 25 17 19 4 5 6 5 5 5 5 6 9 6 8 2 8 24 26 63 25 72 12 57 12 17 11 11 9 17 10 3 5 5 31 7 5 4 25 42 49 35 100 7 6 3 2 3 14 13 3 4 3 3 4 4 4 3 7 8 21 24 6 7 11 15 8 7 3 9 9 9 8 12 7 37 9 8 16 5 6 6 4 6 3 4 5 3 7 5 2 8 11 14 17 8 4 10 3 14 37 8 41 55 10 2 5 2 60 0 4 8 4 1 1 2 1 0 10 6 1 0 1 2 1 0 1 2 1 1 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 9 7 4 5 5 8 4 4 4 4 7 3 14 33 47 23 33 28 20 49 45 5 3 2 2 3 2 2 1 1 2 2 2 4 7 2 2 3 3 4 8 22 10 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 89 89 s 1H | 81 80 dt 1H J 9 77 | 75 75 ddd 1H J 17 40 91 | 73 72 t 1H J 92 | 70 69 m 2H | 49 49 t 1H J 32 | 42 41 dtd 1H J 9 79 114 | 41 40 dtd 1H J 9 79 114 | 39 39 s 3H | 38 38 ddd 1H J 37 59 111 | 37 36 ddd 1H J 37 60 111 | 31 31 s 3H | 25 24 dt 1H J 79 145 | 22 21 dt 1H J 78 143 | 19 18 dddd 1H J 33 63 86 147 | 18 17 m 1H | 17 16 m 1H | 17 16 dddd 2H J 15 25 48 96 | 16 15 m 1H | 14 14 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc2oc(C(=O)O)cc2c1 | ir: 1 1 1 1 3 2 1 2 1 1 4 9 4 34 17 17 6 25 15 11 9 100 8 5 4 1 2 3 2 1 1 1 0 1 2 6 2 2 1 1 1 1 1 2 1 3 2 1 0 0 0 1 2 2 9 15 10 3 0 1 1 2 3 4 3 3 4 5 2 4 4 3 6 7 2 3 13 37 23 5 2 9 5 3 1 1 3 2 3 1 1 2 1 1 1 0 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 4 3 2 1 1 3 4 4 1 1 3 6 7 2 3 8 3 3 2 3 2 2 1 1 1 1 0 1 5 12 9 6 3 1 2 6 5 3 6 3 2 1 2 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 6 7 25 15 6 10 8 3 3 3 2 3 5 10 56 20 11 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 d 1H J 21 | 75 74 t 1H J 22 | 74 74 d 1H J 82 | 72 71 dd 1H J 22 81 | 70 70 m 2H | 68 67 d 1H J 84 | 49 48 s 2H | 22 22 s 3H | 21 20 dq 2H J 73 145 | 19 18 dq 2H J 72 145 | 12 12 s 8H | 9 8 t 7H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)C(=O)[C@@H]1C[C@H](O)C1 | ir: 0 5 10 6 7 8 10 8 2 10 12 17 5 15 17 15 10 13 22 12 22 19 14 9 3 10 8 3 3 7 7 2 5 8 11 10 9 10 13 7 5 9 9 3 5 12 9 2 7 10 6 1 4 8 5 1 6 14 8 0 8 12 4 2 7 11 4 2 7 9 4 2 6 8 4 3 7 7 5 2 10 9 8 5 9 9 8 12 12 8 4 7 11 12 40 49 43 14 4 7 9 10 5 6 22 13 6 11 15 7 2 4 10 8 2 5 9 6 1 5 8 6 4 17 35 15 10 9 8 6 2 8 13 9 10 14 10 6 3 6 7 4 4 7 7 6 38 100 19 4 5 6 5 2 3 6 5 1 3 7 4 1 3 7 4 1 4 7 4 1 4 7 4 1 4 7 4 1 4 7 3 1 4 7 3 1 5 6 3 2 5 6 3 2 5 6 2 2 5 5 2 2 6 5 2 2 6 5 2 3 6 5 2 3 6 5 1 3 6 4 1 3 7 4 1 4 7 4 1 4 7 4 1 5 7 4 1 4 6 3 2 4 6 3 2 5 6 3 2 5 6 3 2 5 6 2 2 5 5 2 3 6 5 2 3 6 5 2 3 7 6 2 4 7 5 4 5 9 11 3 7 9 10 3 11 13 7 4 5 8 4 5 12 18 10 4 7 8 4 2 5 6 3 2 5 6 3 2 5 5 3 2 5 5 2 3 5 5 2 3 5 5 2 3 6 5 2 3 6 4 2 3 6 4 2 3 6 4 1 4 6 4 1 4 6 4 2 4 6 3 2 4 6 3 2 4 6 3 2 5 5 3 2 5 5 3 2 5 5 3 3 5 5 2 3 5 5 2 3 5 5 2 3 5 4 2 3 6 4 2 3 6 4 2 4 6 4 2 4 6; 1HNMR: 41 41 m 1H | 36 36 d 1H J 59 | 33 32 q 4H J 70 | 28 27 p 1H J 90 | 21 20 ddd 2H J 77 91 124 | 20 20 m 1H | 20 19 m 1H | 11 11 t 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccc(Nc2ncccc2N)cc1C | ir: 2 2 8 1 3 2 8 2 7 2 7 5 6 2 3 4 9 9 13 10 5 1 20 5 4 4 2 1 2 0 2 1 1 1 1 1 4 3 4 9 9 2 3 2 2 1 1 1 1 1 2 2 8 2 1 4 2 2 0 0 1 2 7 4 3 2 1 1 1 1 2 2 2 1 0 1 1 1 3 0 1 1 0 0 1 1 1 2 22 1 2 1 2 1 2 3 5 3 3 4 7 5 3 1 1 2 8 3 1 1 1 0 0 1 1 1 0 0 1 2 1 1 3 2 2 1 2 2 2 1 1 1 0 0 0 0 0 0 5 0 1 4 4 2 13 8 2 5 7 1 4 8 3 9 16 6 11 2 1 0 4 2 2 29 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 1 1 0 1 4 1 6 19 11 2 1 1 1 1 0 1 0 0 0 1 0 0 0 0 1 2 35 2 3 2 9 9 13 25 12 7 5 23 100 6 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; 1HNMR: 90 90 s 1H | 81 80 dd 1H J 21 47 | 74 74 m 1H | 72 71 m 4H | 70 70 dd 1H J 48 79 | 45 44 s 2H | 37 36 s 3H | 36 36 d 2H J 9 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2ccc(Cl)cc2c(O)c1[N+](=O)[O-] | ir: 11 9 11 9 14 6 2 10 9 8 2 4 4 4 25 28 6 2 1 5 9 3 2 3 3 2 2 5 9 8 12 13 4 3 3 4 3 2 5 3 4 2 2 3 3 5 8 13 14 5 2 7 10 29 23 11 4 0 3 5 5 5 3 4 2 1 3 8 6 2 2 4 3 1 3 3 2 2 3 4 3 3 3 3 2 3 3 3 6 10 73 100 5 2 6 5 0 2 5 9 12 6 5 3 1 2 4 3 13 4 4 2 0 2 6 3 0 2 4 3 3 3 4 4 1 2 3 2 1 4 4 2 1 3 4 2 10 11 4 2 1 3 3 3 8 8 2 2 2 3 3 3 6 20 7 10 16 11 15 12 6 6 4 3 9 30 5 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 3 3 2 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 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 3 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 5 3 4 14 16 15 6 4 4 2 3 11 76 7 2 3 3 2 2 3 6 2 1 3 3 4 11 14 22 29 13 6 4 3 4 7 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 79 79 d 1H J 27 | 76 76 d 2H J 82 | 75 75 dd 2H J 26 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)nc(N2CCN(CCCc3c[nH]c4ccccc34)CC2)n1 | ir: 2 2 2 2 1 2 1 1 1 2 1 2 2 3 2 2 3 1 2 1 2 5 7 1 1 8 3 3 4 4 1 1 1 6 23 75 8 7 2 1 2 7 22 2 1 0 0 1 1 0 1 2 2 1 1 1 1 1 1 2 1 1 1 4 3 2 3 6 6 5 4 5 9 9 5 1 2 3 1 2 11 3 3 9 3 4 1 2 3 1 1 1 1 1 1 2 5 2 3 1 3 4 3 3 7 3 8 5 13 4 2 2 2 1 3 2 1 2 2 1 3 2 6 5 4 5 3 3 3 3 4 2 1 1 1 1 2 8 5 1 2 6 5 7 11 100 42 6 2 2 1 15 5 11 2 4 21 82 7 0 2 2 2 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 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 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 2 1 2 2 2 1 2 2 1 1 6 4 5 23 12 3 7 6 2 1 2 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 2 4 13 17 5 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 99 99 d 1H J 70 | 76 76 m 1H | 74 73 dd 1H J 14 78 | 72 71 m 2H | 71 70 dt 1H J 10 69 | 65 65 d 1H J 9 | 38 37 m 4H | 29 28 td 2H J 8 83 | 27 27 m 4H | 26 25 t 2H J 62 | 23 23 s 5H | 20 19 tt 2H J 62 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)Cc1c(-c2ccccc2)nn2cccnc12 | ir: 2 3 2 1 2 3 1 3 1 2 4 13 4 1 1 2 2 11 4 7 16 7 6 4 4 1 2 13 18 2 2 2 4 1 5 16 6 5 5 2 3 4 55 23 7 6 11 3 2 2 1 1 2 2 1 0 0 1 2 3 2 2 1 2 1 2 1 1 27 9 3 2 2 1 2 2 1 6 1 1 1 1 1 1 1 6 9 6 7 4 2 2 1 1 1 3 2 1 3 2 5 1 2 8 10 5 2 2 2 5 2 2 1 1 3 2 1 2 3 4 2 3 6 6 1 4 10 7 6 9 5 5 6 10 17 29 19 83 8 6 3 3 2 28 15 23 18 25 27 13 3 7 8 11 1 1 2 9 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 2 2 1 1 3 2 2 4 6 4 8 19 100 23 15 15 57 4 5 2 2 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 1H J 13 66 | 86 85 dd 1H J 14 70 | 76 75 m 2H | 74 74 m 3H | 71 70 t 1H J 69 | 41 41 s 2H | 30 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(C(=O)NO)N1C(=O)NC(COCc2ccc(-c3cccc(F)c3)cc2)C1=O | ir: 7 3 2 4 6 10 11 10 10 8 13 7 6 8 7 3 1 3 5 2 3 2 4 5 5 6 3 6 3 5 13 9 18 4 10 8 5 3 3 3 7 11 23 22 13 5 9 20 6 4 4 3 9 5 6 9 18 12 3 1 2 4 2 1 6 4 6 4 8 6 7 13 10 4 1 1 6 5 2 2 4 2 3 2 2 4 1 3 9 2 2 3 5 12 39 100 28 11 9 5 9 3 0 1 3 3 1 5 8 5 2 6 12 7 1 2 2 6 2 4 7 5 3 10 4 4 5 3 5 16 6 5 3 3 47 7 6 2 2 11 5 0 2 2 4 8 29 15 17 75 62 10 9 5 4 4 7 20 95 16 4 2 2 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 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 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 1 1 2 1 1 1 2 2 2 2 2 3 3 3 2 2 1 5 7 6 4 8 7 12 52 14 5 7 6 5 5 5 28 23 12 4 3 5 4 2 2 2 4 4 3 2 5 12 72 16 24 11 10 6 7 2 1 2 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 89 88 m 2H | 76 75 m 2H | 75 74 ddd 1H J 11 21 81 | 74 73 td 1H J 50 79 | 73 73 dt 2H J 9 82 | 72 71 dt 1H J 22 122 | 71 70 m 2H | 48 47 ddq 1H J 15 29 73 | 46 45 dt 1H J 36 70 | 46 45 m 2H | 39 38 dd 1H J 36 118 | 37 36 dd 1H J 37 119 | 23 22 m 1H J 72 | 11 10 ddd 6H J 15 72 185 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(Cl)cc(SCCC(=O)O)n1 | ir: 4 3 3 2 3 3 2 4 1 3 3 6 5 6 5 4 5 4 4 5 15 8 6 9 8 3 2 2 2 2 4 5 3 6 8 10 8 16 7 5 4 4 4 2 3 2 3 4 2 3 2 2 2 3 2 2 2 2 2 20 18 0 8 4 3 2 2 2 2 2 2 2 2 2 3 2 3 3 4 9 2 3 2 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 3 2 5 2 3 2 2 2 2 2 1 2 3 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 10 6 27 11 32 11 18 6 5 4 3 2 3 7 4 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 2 3 3 7 5 2 2 2 2 2 3 15 20 5 2 2 1 2 2 3 3 6 4 2 2 2 2 2 2 2 2 3 7 100 4 3 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 66 66 s 1H | 62 62 s 2H | 34 34 t 2H J 74 | 27 27 t 2H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1ccc([C@@H](NC(=O)Cc2ccc(C(C)C)cc2)c2cn(C)nn2)nc1 | ir: 1 0 1 2 4 0 2 1 2 1 0 0 0 1 1 3 7 3 2 2 1 1 1 1 1 2 1 2 3 1 2 1 1 2 4 5 3 3 1 2 8 5 2 2 3 7 1 2 2 3 2 2 3 8 6 6 6 5 1 1 1 2 2 1 1 2 4 1 1 4 3 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 4 1 1 2 5 4 3 1 1 0 2 1 1 2 1 0 1 1 1 2 1 1 1 1 1 3 2 3 1 2 2 2 2 1 3 2 2 2 1 1 3 1 1 2 1 1 6 1 0 1 4 1 2 8 22 100 9 3 11 13 4 1 2 3 3 1 1 1 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 1 2 2 3 3 4 1 9 9 5 2 3 2 3 1 1 0 1 0 0 0 0 1 1 2 1 2 2 2 4 6 6 9 18 11 5 2 0 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 0 0; 1HNMR: 85 84 dt 1H J 9 18 | 77 77 d 1H J 81 | 77 77 s 1H | 74 73 m 2H | 73 73 dt 2H J 9 76 | 72 71 m 2H | 61 61 dd 1H J 9 81 | 40 39 s 3H | 37 36 m 2H | 29 28 m 1H | 28 27 tt 2H J 9 67 | 17 16 dtd 2H J 67 74 142 | 13 12 d 6H J 66 | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(Nc2nc(Cl)c(Cl)c(Cl)n2)c(C)c1 | ir: 4 4 2 1 2 2 1 2 4 2 2 2 3 4 4 7 6 2 2 2 2 2 2 2 3 2 1 2 2 1 1 4 2 2 1 1 1 1 4 2 1 1 1 2 2 1 2 2 2 2 2 6 5 5 13 43 39 10 4 4 5 2 2 2 2 4 4 2 3 3 2 5 1 2 2 2 1 1 1 1 1 1 2 2 0 11 1 1 1 1 1 2 1 1 1 2 1 2 3 7 2 2 2 2 4 2 3 3 2 2 2 2 1 2 2 2 2 2 2 1 1 1 2 1 1 2 2 3 3 5 12 24 2 2 2 1 1 2 2 1 1 4 9 0 1 100 78 29 18 8 5 26 39 10 2 4 3 2 2 2 1 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 2 2 1 2 1 4 4 3 3 19 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 2 2 6 6 7 3 3 4 9 23 58 22 4 2 2 3 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; 1HNMR: 73 73 s 1H | 68 68 s 2H | 23 23 s 3H | 22 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1Cc2ccccc2-n2ccnc2C1 | ir: 4 2 2 1 1 2 2 4 1 6 7 4 3 1 2 2 2 1 0 1 1 2 4 1 1 0 2 1 2 2 1 1 1 0 0 1 1 0 6 24 100 11 66 25 3 1 2 1 1 1 0 0 1 1 1 1 1 1 2 7 7 44 12 7 3 1 0 6 3 1 2 4 2 2 4 1 0 1 1 1 3 14 7 4 11 11 4 2 3 3 18 20 2 2 3 3 2 3 24 10 10 15 6 2 4 1 0 1 0 1 2 1 1 11 5 2 2 5 10 35 32 19 11 10 3 6 5 5 7 24 9 17 2 2 3 3 2 9 4 2 1 3 11 9 2 9 15 8 1 12 16 2 1 1 0 1 1 0 0 1 4 1 1 1 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 1 1 2 3 9 3 5 6 12 9 2 3 6 5 4 13 10 42 25 17 32 39 31 14 4 2 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 d 1H J 42 | 75 74 d 1H J 42 | 74 74 dd 1H J 14 65 | 74 73 m 2H | 71 71 td 1H J 15 71 | 49 49 d 2H J 8 | 47 46 s 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)N1CCc2onc(C(=O)N3CCCCC3)c2C1c1ccccc1 | ir: 6 4 4 6 4 19 12 7 11 10 29 18 6 6 5 3 2 3 11 13 10 3 2 3 2 4 8 3 2 16 12 7 8 5 5 1 2 2 23 17 21 0 4 7 3 3 5 9 5 5 7 3 2 2 2 4 2 1 3 3 2 0 4 3 3 1 2 3 6 7 2 2 2 1 3 3 2 1 5 2 1 1 1 2 2 3 2 2 21 4 2 4 1 4 4 3 2 3 3 3 2 6 5 17 9 9 8 8 9 7 3 8 5 10 10 6 14 11 19 40 12 10 18 7 5 6 6 9 8 13 25 15 8 13 9 27 4 9 17 11 7 9 85 23 3 3 5 3 2 4 7 100 5 0 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 4 3 3 3 3 3 3 3 4 4 3 6 34 42 14 13 62 13 7 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 74 72 m 5H | 64 64 s 1H | 40 39 m 2H | 38 36 m 5H | 32 30 m 2H | 18 17 m 4H | 17 16 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. |
COc1cc(N2CCc3cc(-c4ccc(Cl)cc4)sc3C2=O)ccc1C(=O)O | ir: 17 16 11 12 11 12 15 13 11 15 13 12 16 19 24 16 8 15 14 21 19 25 50 79 25 21 13 14 12 10 9 10 11 11 10 13 10 10 15 10 10 11 12 24 17 11 11 9 9 8 10 10 14 33 28 46 13 11 9 9 10 10 19 9 14 10 10 23 25 10 10 12 13 19 21 18 32 12 17 17 18 14 9 9 10 12 10 15 15 14 11 13 9 9 8 9 11 9 14 14 12 11 27 9 9 9 8 9 8 17 14 23 27 11 8 9 10 13 20 14 24 14 10 10 12 10 10 15 32 11 9 9 9 9 12 9 9 9 9 38 12 11 16 18 18 16 63 20 22 9 8 13 48 34 45 44 14 9 8 11 9 7 9 93 12 9 9 9 9 8 9 9 9 8 9 9 9 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 8 8 8 9 8 7 9 9 8 8 10 9 9 8 8 9 8 7 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 9 9 8 8 10 9 8 8 10 9 7 9 10 9 8 10 12 10 7 9 12 10 10 25 21 51 40 100 48 17 9 11 17 8 0 49 84 26 23 9 9 10 11 8 6 9 10 8 7 9 9 8 8 9 9 8 8 9 9 8 8 9 8 8 8 9 9 8 8 9 8 8 8 9 8 8 8 9 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 79 78 d 1H J 79 | 77 76 m 2H | 74 74 m 2H | 71 71 t 1H J 9 | 70 70 dd 1H J 21 80 | 68 67 d 1H J 22 | 42 41 t 2H J 43 | 39 39 s 2H | 31 30 qd 2H J 8 42 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(NS(=O)(=O)c2cccc(Cl)c2C)ccc1COCC1CC1 | ir: 1 0 1 2 1 1 0 3 1 1 2 1 1 1 2 4 6 1 1 1 2 0 0 0 0 1 3 1 1 1 1 1 1 1 2 5 4 3 2 3 4 3 6 6 3 2 4 16 4 3 4 3 3 3 4 6 9 10 4 2 1 10 1 2 4 4 23 2 7 4 1 2 2 2 1 1 1 4 2 1 0 0 1 1 3 7 4 4 1 0 1 5 2 2 4 3 5 3 5 3 4 1 1 0 1 1 0 2 0 0 1 0 0 0 0 1 1 5 2 1 5 1 1 1 1 1 2 1 0 0 1 0 1 0 1 1 2 1 10 21 1 2 1 1 1 6 5 1 1 1 3 8 3 1 1 0 1 1 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 0 1 1 2 4 6 3 5 12 8 2 2 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 7 100 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 dd 1H J 15 85 | 75 74 m 2H | 74 73 dt 1H J 8 77 | 73 72 d 1H J 77 | 47 47 d 2H J 7 | 33 32 d 2H J 44 | 26 26 s 3H | 24 24 s 3H | 13 12 pt 1H J 45 64 | 5 5 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc2C(=O)c2c1[nH]c1nc(C#N)ccc21 | ir: 6 5 1 5 5 1 2 11 8 13 15 11 14 9 7 4 3 4 4 6 1 2 5 7 8 3 10 3 2 6 4 5 11 24 45 22 5 3 2 3 4 15 27 6 2 2 8 9 2 1 4 9 4 1 41 48 48 4 1 1 3 6 4 5 2 5 3 3 9 68 17 40 33 2 3 3 1 1 1 2 1 1 2 3 16 60 45 4 6 2 2 3 2 1 1 2 3 22 12 1 1 1 1 3 7 8 15 5 3 1 1 1 2 2 3 12 4 2 3 4 3 9 9 1 2 2 1 1 1 2 4 2 4 10 22 71 11 2 2 1 1 1 0 1 1 1 6 7 6 67 7 30 50 37 24 8 1 2 28 24 22 2 5 12 5 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 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 2 1 0 1 1 0 1 2 1 0 1 2 2 3 10 7 30 13 100 12 5 4 2 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 2 8 9 11 13 11 9 8 10 4 2 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 83 83 d 1H J 68 | 80 80 d 1H J 82 | 77 76 d 1H J 68 | 74 74 dd 1H J 21 81 | 72 72 d 1H J 22 | 17 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OCC2CCc3sc(C)nc3C2)cc1 | ir: 10 3 4 7 14 3 6 5 19 21 19 5 26 5 1 2 1 1 3 3 2 1 1 2 6 1 1 1 2 1 2 4 3 1 1 2 2 3 2 2 5 7 2 2 2 4 7 9 2 8 8 3 10 41 7 6 2 0 3 2 2 0 2 8 21 21 13 6 10 18 8 4 2 1 2 3 1 2 1 1 3 13 1 0 55 100 4 4 24 17 4 4 1 31 19 8 8 2 2 3 3 1 2 2 0 2 3 3 3 3 3 5 11 3 2 2 2 4 3 7 4 4 6 8 5 16 4 1 2 3 4 5 10 3 3 2 2 4 4 20 17 3 3 33 3 3 3 10 3 3 3 2 2 2 1 1 1 1 1 1 10 6 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 4 5 5 3 4 2 2 2 4 5 5 11 27 15 12 11 9 6 4 3 2 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 77 76 m 2H | 75 74 m 2H | 42 41 dd 1H J 62 121 | 39 38 dd 1H J 62 120 | 29 28 m 2H | 28 27 ddd 1H J 59 85 163 | 27 26 dd 1H J 66 152 | 27 26 s 3H | 24 24 d 3H J 10 | 23 21 hept 1H J 66 | 21 20 dddd 1H J 59 68 85 127 | 18 17 dddd 1H J 58 68 84 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCN1C1CCNCC1 | ir: 1 1 1 1 1 1 3 3 2 3 1 1 1 4 7 6 1 1 2 3 8 17 21 31 12 20 5 4 3 2 1 1 1 1 1 1 1 1 3 8 13 3 2 3 8 2 2 2 3 12 48 100 90 32 20 13 5 7 2 2 3 3 4 4 3 5 26 1 6 4 3 3 10 9 5 4 5 3 2 2 2 3 7 4 3 2 1 2 12 6 12 3 10 10 9 1 3 2 1 1 2 2 1 3 5 9 7 9 10 20 35 24 29 9 7 5 5 11 4 9 4 3 4 3 2 3 7 11 20 14 29 13 6 9 20 30 11 4 1 1 2 0 1 2 2 2 1 4 7 34 22 43 5 4 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 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 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 2 1 1 1 1 1 1 2 4 5 2 4 6 8 2 2 2 2 7 7 27 14 16 2 3 1 1 1 2 1 0 2 2 1 0 2 5 4 5 9 22 77 45 54 30 10 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; 1HNMR: 44 43 p 1H J 57 | 35 34 t 2H J 60 | 32 31 p 1H J 43 | 31 30 dddd 2H J 30 42 57 132 | 29 28 dddd 2H J 30 42 57 132 | 27 26 t 2H J 60 | 20 19 dtd 2H J 29 57 128 | 18 17 dtd 2H J 30 57 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(O)cc(C(=O)O)c1 | ir: 2 2 2 2 2 2 2 2 2 2 3 4 3 5 4 4 6 7 4 3 7 95 25 29 2 2 2 2 2 5 2 5 2 1 2 2 3 1 1 2 2 1 2 2 2 1 2 2 2 2 3 3 2 1 2 2 2 3 2 2 2 1 4 3 4 1 6 7 4 2 2 2 3 5 2 3 6 10 13 8 3 27 45 26 5 19 17 8 3 4 3 2 2 2 5 14 3 2 2 2 1 2 2 2 1 2 3 4 2 2 2 2 1 2 3 2 2 10 2 2 2 2 2 7 1 2 2 2 3 4 2 2 1 2 2 2 1 2 2 2 2 2 2 1 5 10 18 3 2 2 2 6 2 3 2 2 2 2 2 2 2 2 4 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 1 2 2 2 1 2 2 2 1 2 2 2 3 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 2 3 3 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 3 2 2 7 11 5 1 2 4 2 0 16 42 68 100 10 0 2 3 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 76 76 m 1H | 73 73 s 1H | 73 73 t 1H J 21 | 68 67 t 1H J 22 | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)C(=O)c1c(O)c2cccnc2n(O)c1=O | ir: 12 9 9 10 9 10 10 11 11 15 10 9 9 13 8 9 9 10 9 12 8 8 9 9 9 8 9 8 8 12 9 8 9 12 9 8 9 93 17 12 10 15 19 13 10 20 11 10 9 15 16 89 18 11 11 9 10 9 10 12 11 15 17 9 9 8 10 8 9 9 8 9 8 8 9 9 9 10 11 10 9 9 10 9 10 8 9 9 9 12 13 20 52 44 18 21 28 12 11 10 11 29 65 22 13 9 9 9 8 16 10 9 8 8 9 8 8 9 9 9 9 9 8 9 10 8 9 9 8 10 8 9 9 10 15 9 28 10 17 13 9 8 12 10 10 8 8 9 10 10 9 100 11 8 9 10 11 4 99 0 8 36 32 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 8 8 8 8 8 8 8 8 8 8 9 9 8 8 9 9 12 9 10 12 10 11 15 12 10 13 14 12 11 14 18 27 37 42 35 17 20 22 40 99 11 20 14 12 10 9 9 10 9 10 9 10 9 9 10 11 9 9 9 14 8 10 9 8 8 9 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 86 86 dd 1H J 20 48 | 78 78 dd 1H J 21 85 | 73 72 dd 1H J 48 84 | 30 30 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccccc4)nc23)c1 | ir: 5 2 2 1 0 9 35 3 20 14 24 15 2 2 1 3 3 2 3 1 1 1 2 1 2 4 2 2 1 2 5 3 4 9 13 17 6 5 2 5 8 15 31 2 1 3 2 14 12 2 2 2 1 2 2 0 10 21 5 2 1 1 2 2 3 11 14 27 26 10 3 1 2 2 2 2 2 2 3 12 2 1 3 3 2 3 6 5 51 100 54 20 14 14 11 6 4 4 2 9 14 6 2 2 3 2 4 6 3 3 1 1 1 1 1 1 1 1 2 2 2 5 14 9 14 5 15 4 2 3 5 1 1 2 9 7 1 2 2 7 5 8 7 5 4 4 12 19 3 1 1 1 3 4 3 1 1 1 1 1 3 4 1 1 1 1 4 2 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 1 1 1 1 1 1 2 2 2 3 12 39 39 16 57 33 5 5 7 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 7 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; 1HNMR: 93 93 dd 1H J 14 78 | 86 86 s 1H | 82 81 dd 1H J 13 84 | 81 81 t 1H J 22 | 79 78 ddd 1H J 12 22 86 | 78 78 ddd 1H J 11 20 77 | 77 76 dd 1H J 78 85 | 75 75 m 2H | 75 74 dd 1H J 77 84 | 73 72 m 2H | 69 68 tt 1H J 11 69 | 32 31 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCOc1cc2c(cc1Cl)C=NC(C(C)(C)COC)C2 | ir: 2 3 2 3 1 3 2 2 3 11 14 3 4 5 2 2 4 1 1 1 8 7 1 4 2 1 1 1 6 2 1 1 1 1 6 3 2 2 5 2 3 4 7 3 1 1 2 1 3 2 1 2 2 1 5 10 3 2 1 4 2 0 2 4 3 5 16 100 19 23 36 6 16 10 4 2 3 1 6 30 11 3 1 0 2 2 1 0 2 2 1 5 4 18 4 6 9 12 2 7 2 2 0 1 2 3 2 21 5 10 3 2 4 3 3 5 5 3 5 4 7 8 6 6 5 3 1 2 2 2 3 7 4 3 3 2 1 1 1 13 2 1 0 2 2 1 2 54 13 3 2 1 1 1 3 3 1 1 1 1 1 1 2 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 4 3 4 2 3 4 3 3 6 7 20 13 19 33 4 3 3 0 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 d 1H J 18 | 75 74 s 1H | 68 68 t 1H J 9 | 42 41 t 2H J 63 | 36 36 tdq 1H J 16 32 82 | 36 35 m 3H | 34 33 d 1H J 110 | 33 33 s 3H | 32 32 s 2H | 31 31 ddd 1H J 8 82 135 | 31 30 ddd 1H J 8 81 134 | 21 20 p 2H J 63 | 11 11 d 3H J 14 | 11 10 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(-c2nc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cn1 | ir: 15 6 9 7 20 4 12 8 15 13 15 23 9 7 8 9 18 10 10 2 4 4 4 3 5 4 14 3 16 23 4 6 5 5 12 3 19 4 1 2 2 3 2 5 2 7 3 3 2 4 9 3 1 3 5 2 42 8 1 4 2 2 2 8 11 4 10 9 80 25 77 10 13 8 11 8 5 7 3 2 1 2 34 29 12 6 16 40 38 81 60 7 6 3 2 9 7 4 8 4 7 15 9 7 9 6 8 7 15 2 8 3 2 3 1 2 2 2 6 5 6 6 6 4 9 22 8 2 12 24 8 2 0 18 21 10 10 4 2 3 1 1 2 3 10 1 1 2 2 11 8 3 1 1 1 1 1 1 1 3 3 4 1 1 1 0 1 1 1 0 1 1 1 1 4 2 1 0 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 3 2 1 1 1 1 1 1 2 2 3 3 2 5 12 24 20 9 29 56 100 21 4 3 3 2 1 1 1 1 1 1 2 1 1 1 2 8 36 7 2 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 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 82 d 1H J 22 | 80 79 s 1H | 79 79 dd 1H J 22 92 | 75 75 s 1H | 74 74 d 1H J 86 | 72 72 m 2H | 72 71 d 1H J 92 | 68 68 d 1H J 46 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)/C(=C\O)Cc1cncnc1 | ir: 15 13 9 11 7 14 9 10 25 16 55 53 32 25 21 12 7 8 7 23 57 57 39 58 64 42 54 11 22 20 20 23 25 20 37 22 46 33 15 16 10 12 8 14 11 27 35 15 6 4 6 5 6 9 8 5 6 11 11 8 9 6 5 6 6 4 5 6 9 7 9 10 5 5 7 11 10 22 15 36 31 10 10 8 7 12 15 10 7 4 6 6 6 6 12 15 46 100 81 38 35 15 5 5 8 7 5 27 21 45 49 73 90 30 18 7 0 11 8 10 9 10 16 35 27 9 11 6 6 11 5 8 5 8 7 6 4 5 4 4 3 4 4 9 20 56 42 9 5 6 5 6 6 11 30 35 31 25 57 85 28 46 25 3 4 5 4 2 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 4 2 3 4 3 3 3 5 5 3 6 4 4 3 4 4 3 3 3 4 3 3 3 4 3 3 4 3 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 6 6 4 4 5 5 5 7 10 11 14 26 19 10 9 6 6 12 43 57 27 9 5 4 4 4 3 4 5 4 3 3 4 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 2 3 4 3 2 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 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 90 90 t 1H J 17 | 85 85 dt 3H J 9 17 | 77 77 dt 1H J 15 42 | 38 38 q 2H J 10 | 37 37 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Br)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1 | ir: 11 9 10 35 7 5 4 4 4 4 5 7 5 5 5 8 5 4 4 4 4 4 3 4 4 4 4 5 6 11 6 8 20 7 69 30 5 7 6 4 6 5 9 6 7 4 4 4 5 4 4 8 9 0 61 8 9 7 5 4 5 4 7 9 19 25 23 14 7 9 18 4 7 7 4 4 4 4 4 4 4 4 6 3 9 9 15 5 3 5 6 42 8 4 4 11 5 5 4 5 23 5 11 5 4 11 4 5 6 4 6 10 8 5 4 4 4 4 4 6 11 6 6 22 15 6 7 5 5 7 5 5 4 6 6 0 15 14 14 7 6 5 4 4 4 4 7 4 12 11 8 9 11 7 6 4 6 8 17 12 13 23 7 6 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 3 3 4 4 4 3 4 4 3 3 4 4 4 4 5 4 4 4 4 4 4 4 5 6 4 4 5 6 7 10 26 100 66 80 12 7 7 5 5 5 5 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 89 89 d 1H J 18 | 83 83 dd 1H J 19 81 | 76 75 d 1H J 22 | 73 73 d 1H J 24 | 70 70 d 1H J 81 | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2CCOCC2)cc1NC(=S)c1ncc[nH]1 | ir: 4 4 5 6 7 6 10 4 6 5 6 6 6 5 4 5 4 3 4 5 3 3 3 6 5 4 3 5 2 2 2 1 2 4 1 5 3 6 6 12 9 13 29 15 10 3 5 7 2 1 7 9 9 47 38 11 4 0 2 5 4 5 5 8 5 9 22 17 6 29 9 13 17 2 19 10 6 3 6 5 3 4 2 1 3 5 8 13 50 8 4 3 1 6 33 22 7 6 11 27 15 16 29 85 46 41 20 46 71 100 30 14 16 24 15 6 14 7 11 6 7 21 14 12 11 15 19 13 12 19 8 16 10 6 7 22 12 11 6 2 2 2 1 4 6 12 5 5 3 12 31 5 5 4 4 11 4 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 2 1 2 1 2 1 2 1 3 1 1 1 1 2 1 3 2 4 4 7 10 5 8 8 15 14 15 4 6 12 11 6 73 17 22 56 48 93 42 9 7 3 2 3 4 9 35 36 17 6 4 3 2 2 5 4 5 9 15 44 78 7 5 3 5 4 4 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 76 75 dd 1H J 7 21 | 74 73 m 2H | 70 70 ddd 1H J 7 22 88 | 69 69 d 1H J 88 | 40 39 s 3H | 36 35 ddd 2H J 35 62 112 | 35 34 ddd 2H J 34 61 112 | 30 29 m 1H | 23 22 dtd 3H J 35 60 141 | 20 19 dtd 2H J 34 61 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Br)CN(c1ccc(C#N)cc1)n1cnnc1 | ir: 3 4 5 2 1 7 7 2 1 6 8 2 0 3 5 7 4 8 13 5 2 5 7 11 5 36 5 3 5 5 4 11 4 6 7 49 25 12 19 7 3 2 2 1 1 3 2 1 3 4 3 2 2 5 4 23 51 75 7 16 5 9 8 13 3 3 5 3 4 12 12 7 14 2 3 3 6 12 5 1 3 3 51 100 2 2 2 3 5 4 6 10 6 11 6 4 4 2 2 2 5 11 4 4 5 4 5 3 5 3 6 7 9 41 7 2 4 3 1 4 6 4 4 25 7 4 2 6 4 6 2 2 3 3 2 3 3 1 1 2 2 2 2 3 5 2 9 20 90 8 6 7 6 8 13 7 4 2 2 3 2 1 3 5 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 0 27 1 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 2 1 2 4 2 2 4 5 3 4 6 7 7 8 17 13 19 38 61 9 10 6 4 3 3 4 3 3 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 84 84 s 2H | 75 75 m 2H | 71 70 m 2H | 43 42 qt 1H J 40 68 | 40 39 dd 1H J 40 126 | 37 37 dd 1H J 40 126 | 19 18 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCCCCCCCCOc1ccc(F)c(F)c1 | ir: 5 4 4 3 7 3 3 1 2 3 3 1 5 2 2 2 2 2 5 2 2 2 3 1 1 3 2 1 1 2 2 1 1 4 3 4 11 13 6 6 4 3 4 6 4 5 3 2 4 4 3 8 6 72 100 15 4 4 4 7 6 9 4 4 6 16 30 20 17 34 19 10 6 5 2 2 4 4 3 10 3 7 4 4 6 10 35 83 11 45 59 29 12 6 6 4 17 51 6 3 4 3 2 2 5 3 5 2 13 5 18 9 5 16 8 12 12 10 12 10 7 6 3 3 3 5 2 3 4 2 1 2 3 2 1 2 2 1 1 1 3 57 0 3 3 1 2 4 4 26 12 3 9 26 4 3 2 1 1 3 2 63 3 2 1 1 1 2 1 0 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 4 4 10 13 8 3 5 3 3 5 4 6 8 47 21 18 61 38 5 3 3 6 8 7 13 7 4 3 2 3 3 2 2 3 3 1 1 2 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 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 73 72 td 1H J 47 99 | 68 67 dddd 2H J 21 34 45 97 | 41 40 t 2H J 62 | 36 35 q 2H J 58 | 27 27 t 1H J 59 | 18 17 tt 2H J 63 74 | 16 15 m 2H | 15 14 p 2H J 73 | 14 12 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=S)CC[C@@H]12 | ir: 6 7 4 16 8 3 5 2 3 2 2 2 1 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 2 2 1 1 1 1 1 1 1 1 1 3 3 1 2 3 3 3 6 3 1 1 1 1 2 4 2 4 5 3 3 1 2 1 2 6 7 8 4 1 1 1 3 4 5 1 1 2 2 3 6 2 4 2 1 2 3 1 4 2 3 2 3 1 1 1 2 3 2 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 2 3 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 1 2 1 2 3 4 17 4 2 27 9 3 2 0 3 3 2 100 11 0 2 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 68 67 d 1H J 6 | 65 64 t 1H J 9 | 63 63 s 1H | 39 38 s 2H | 29 26 m 4H | 22 21 m 2H | 20 18 m 4H | 17 16 m 2H | 16 15 m 2H | 15 14 tdd 1H J 37 64 83 | 12 12 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1N | ir: 1 3 2 1 2 1 1 3 2 2 3 1 1 1 1 1 1 1 1 2 2 0 0 2 1 1 2 6 12 19 4 3 1 2 2 1 1 3 3 8 28 2 3 1 1 1 2 3 3 1 1 1 3 4 4 7 12 3 2 1 5 5 13 11 8 3 1 2 6 2 2 9 13 4 4 3 5 8 22 18 8 5 5 5 1 1 1 2 3 2 1 2 1 5 3 3 1 4 2 1 1 2 1 1 1 2 1 5 0 1 2 1 1 1 0 0 0 1 2 2 6 5 5 3 9 4 5 5 3 5 6 18 7 10 18 22 6 3 3 1 0 4 4 6 13 100 14 5 4 5 5 3 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 0 0 1 1 2 2 6 8 3 13 11 8 5 2 1 1 0 1 2 2 1 2 5 9 11 11 5 7 8 3 2 0 43 30 34 8 12 4 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; 1HNMR: 73 72 m 6H | 44 44 d 1H J 71 | 39 38 ddddd 1H J 8 17 26 46 72 | 36 35 m 2H | 34 33 ddp 1H J 21 43 60 | 31 30 d 2H J 57 | 30 29 m 2H | 28 27 ddt 2H J 22 128 187 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1cc(OC)ccc1C[C@@H](CC)CO | ir: 2 1 1 2 1 2 2 2 3 1 1 1 2 2 1 1 1 1 1 2 2 1 0 1 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0 1 1 1 1 3 2 3 1 1 1 1 1 2 2 5 4 8 7 2 1 2 2 1 1 2 5 2 4 5 12 4 1 4 4 3 1 2 1 2 2 2 1 1 2 2 1 5 7 21 19 18 12 3 1 2 5 3 2 3 3 2 1 1 1 2 3 1 4 1 2 2 1 4 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 2 2 3 2 1 1 1 0 1 3 3 2 2 1 2 5 5 1 2 5 2 1 1 1 1 1 0 1 3 6 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 1 1 1 2 2 2 1 1 2 3 2 1 2 5 4 3 5 8 4 17 28 23 3 3 2 6 12 99 100 19 2 3 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 2 2 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 dt 1H J 9 88 | 69 68 dd 1H J 111 166 | 68 67 d 1H J 27 | 67 67 dd 1H J 28 87 | 56 55 dd 1H J 24 165 | 54 54 dd 1H J 24 112 | 38 38 s 2H | 37 36 ddd 1H J 51 60 113 | 35 34 ddd 1H J 51 60 113 | 31 30 t 1H J 51 | 29 29 ddd 1H J 8 85 147 | 28 27 ddd 1H J 9 86 146 | 21 20 m 1H | 15 14 dt 1H J 67 126 | 13 12 m 1H | 9 9 td 3H J 16 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccccc1Oc1ccc(Br)cc1 | ir: 4 2 4 3 3 2 3 2 4 7 4 2 3 3 4 3 0 1 1 1 1 1 0 1 1 1 1 1 1 5 2 1 1 1 1 1 1 1 1 1 2 7 15 21 3 2 2 2 1 1 2 2 2 2 84 5 2 3 2 0 2 1 1 0 1 1 1 2 3 3 2 1 2 3 5 3 1 1 1 1 5 9 1 2 3 1 4 1 1 1 0 0 1 2 1 0 1 1 0 1 1 0 1 1 2 3 1 2 2 1 2 3 2 2 2 1 2 2 3 3 6 4 2 1 4 2 1 1 1 1 1 1 1 1 1 3 8 23 3 2 2 0 1 3 3 3 14 15 7 5 3 11 7 2 2 10 2 2 1 5 3 1 1 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 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 7 8 4 12 100 24 9 3 1 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 m 1H | 76 75 m 4H | 72 71 m 1H | 71 70 m 2H | 43 42 q 2H J 64 | 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. |
CC(=O)Nc1ccsc1SC(C)=O | ir: 2 1 2 2 3 3 2 3 2 1 1 1 2 2 2 3 10 7 2 4 5 1 0 4 2 1 1 2 4 1 1 2 2 1 2 4 2 0 1 2 2 0 3 10 5 1 2 10 9 19 100 6 3 7 6 0 2 4 2 0 2 2 2 1 2 2 2 3 6 25 11 9 4 3 2 1 2 2 1 1 2 4 6 6 3 2 3 4 5 3 2 2 1 3 2 1 1 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 9 23 28 8 10 6 2 2 3 1 2 2 3 2 2 4 33 37 26 14 7 4 2 1 2 2 1 62 69 6 3 4 12 17 13 6 3 2 6 50 37 9 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 2 3 7 6 7 5 4 5 10 13 21 26 3 4 3 3 2 2 1 2 3 2 1 1 2 1 2 3 4 9 50 68 33 8 8 5 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 s 1H | 73 73 d 1H J 48 | 71 71 d 1H J 48 | 25 25 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C)cc1C[C@H](O)COCc1ccccc1 | ir: 1 3 2 1 1 2 2 6 4 2 1 1 2 1 1 1 2 2 3 1 0 2 1 1 1 1 1 1 1 2 6 2 1 3 1 1 1 2 1 14 4 2 1 1 4 0 1 1 0 0 1 2 13 19 2 1 1 1 1 0 2 7 3 7 2 4 9 12 4 3 6 22 9 4 6 2 1 1 2 0 1 1 0 0 1 6 3 9 31 22 5 3 0 3 1 1 1 2 3 3 1 1 3 1 1 1 1 1 0 1 2 2 0 0 1 0 1 1 1 2 5 2 2 3 2 3 2 1 0 1 1 0 0 2 2 8 1 1 1 0 0 2 4 28 3 0 2 1 1 1 15 8 2 5 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 2 1 1 1 2 1 1 2 3 4 13 4 63 22 5 4 3 1 0 3 100 8 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 5H | 70 70 m 2H | 68 67 d 1H J 88 | 46 44 m 2H | 41 40 tdt 1H J 52 62 77 | 38 37 dd 1H J 53 117 | 38 38 s 3H | 36 35 dd 1H J 52 116 | 34 34 d 1H J 62 | 30 30 ddd 1H J 7 77 150 | 28 27 ddd 1H J 7 77 150 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOC1CCN(C#N)CC1 | ir: 16 10 29 20 62 23 36 11 18 9 13 8 2 11 46 10 6 10 13 8 6 10 10 9 9 13 25 32 36 36 30 2 6 8 6 24 29 11 8 4 5 11 6 3 5 11 11 12 7 11 5 0 6 13 22 54 10 29 26 6 6 15 7 28 17 12 10 24 57 51 82 37 13 8 13 20 11 31 100 32 7 10 11 11 34 87 17 5 10 12 2 16 9 7 4 11 10 82 13 16 21 26 3 9 13 19 28 12 19 12 27 10 17 8 8 9 12 11 11 12 12 5 3 17 12 13 7 17 9 4 4 10 12 17 4 8 6 2 2 5 6 2 2 5 6 2 2 6 7 1 2 6 5 1 2 6 4 0 3 6 4 0 3 7 4 0 3 6 4 0 3 7 3 0 3 7 3 0 4 6 3 1 5 8 94 0 5 7 2 1 5 6 2 1 5 6 2 1 5 5 2 2 5 5 1 2 6 5 1 2 6 4 1 3 6 4 1 3 6 4 1 3 7 4 0 3 6 3 0 3 7 3 1 4 6 3 1 4 6 3 1 4 6 2 1 5 6 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 2 6 5 1 3 7 6 6 6 14 16 22 27 16 11 5 8 15 8 12 50 49 8 2 4 8 4 0 4 6 3 1 4 6 3 1 4 6 2 1 4 5 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 1 2 5 4 1 3 5 4 1 3 5 4 1 3 6 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 5 4 2 2 5 4 2 2 5 4 2 3 5 4 1 3 5 4 1 3 5 4 1 3 5 3 1 3 6; 1HNMR: 45 45 s 2H | 39 38 p 1H J 42 | 35 34 ddd 2H J 59 85 117 | 34 33 m 2H | 34 33 s 3H | 21 20 dddd 2H J 41 58 84 124 | 19 18 dddd 2H J 41 59 84 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCCc1ccc(C#N)c2c1ccn2S(=O)(=O)c1ccc(C)cc1 | ir: 3 2 2 1 1 2 1 2 2 2 3 7 1 7 6 3 1 1 1 1 3 2 1 1 5 1 2 2 1 2 1 2 2 3 4 12 1 2 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 8 2 7 4 2 1 2 1 2 3 7 2 2 1 2 7 3 1 2 1 2 2 2 1 1 1 1 1 2 2 6 100 4 1 0 3 2 0 1 4 4 6 2 3 3 1 1 2 2 5 2 3 1 1 1 2 2 1 5 3 4 2 2 3 2 5 1 2 2 2 4 6 4 2 2 1 1 1 1 1 1 2 2 2 1 1 19 2 1 1 3 24 2 4 5 2 2 1 2 3 1 1 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 6 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 4 7 5 6 10 5 17 11 4 3 2 1 1 1 1 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 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: 78 77 m 2H | 76 75 d 1H J 77 | 74 73 d 1H J 59 | 72 72 dt 2H J 12 95 | 72 71 dt 1H J 10 76 | 71 70 d 1H J 59 | 42 41 q 2H J 66 | 29 28 td 2H J 8 83 | 25 24 t 2H J 86 | 24 24 d 3H J 10 | 20 19 p 2H J 85 | 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. |
CCCCCN1C(=O)C(CCO)Oc2ccccc21 | ir: 2 2 4 3 7 6 7 6 5 4 4 3 7 4 2 1 1 2 2 1 1 2 3 2 3 2 3 12 5 2 3 1 7 2 2 2 3 3 5 0 4 8 87 100 11 8 2 4 2 3 2 3 5 2 1 2 2 1 2 4 2 1 1 1 3 1 2 1 2 2 2 2 5 3 7 13 6 3 2 2 1 2 3 4 3 5 11 33 50 19 12 7 6 5 3 3 3 3 2 2 1 2 2 2 3 3 3 2 4 10 7 14 16 5 3 3 3 4 5 5 6 3 3 11 2 16 2 2 2 1 1 2 2 3 3 2 3 9 3 2 2 1 1 2 3 3 2 7 13 29 5 3 1 1 1 1 1 1 1 1 3 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 2 2 4 4 6 5 2 3 3 3 4 5 6 7 11 12 7 5 32 27 11 6 10 13 18 49 57 20 9 5 8 9 3 2 2 2 2 2 2 3 1 2 1 2 2 1 2 3 2 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 ddd 1H J 38 53 84 | 72 71 m 2H | 70 69 m 1H | 51 51 t 1H J 63 | 40 39 m 1H | 39 38 m 2H | 38 37 dq 1H J 63 117 | 37 36 t 1H J 59 | 24 23 dq 1H J 64 142 | 21 20 dq 1H J 64 143 | 17 16 m 2H | 14 13 m 5H | 9 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccccc2)n1 | ir: 0 2 2 1 2 5 2 1 1 2 5 5 3 4 7 4 19 20 13 8 75 13 2 2 3 1 4 2 5 2 2 3 7 2 3 2 2 2 3 21 37 3 4 2 2 1 3 17 43 5 1 2 3 11 10 2 2 2 1 1 1 0 1 2 5 3 8 7 8 2 2 1 3 3 2 8 10 6 18 16 9 4 7 3 18 6 1 1 2 2 3 2 1 3 2 1 1 2 0 1 5 3 7 2 1 1 1 1 1 1 0 1 1 1 0 2 4 2 11 19 3 2 2 1 1 3 6 3 3 1 0 2 3 1 1 13 10 73 6 2 1 3 4 61 4 3 7 0 1 15 19 11 6 3 2 2 22 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 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 2 4 1 1 1 1 1 1 5 9 26 14 62 27 27 5 3 2 1 2 11 100 73 25 3 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 80 79 dd 1H J 13 80 | 79 78 t 1H J 78 | 74 74 dq 2H J 10 66 | 74 73 m 2H | 73 73 m 2H | 72 72 dd 1H J 26 90 | 71 71 dq 1H J 10 76 | 68 68 d 1H J 90 | 51 50 m 2H | 42 42 t 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(C2CCCC2)(C(C#N)C(=O)O)CC1 | ir: 3 4 7 3 5 6 3 5 2 5 8 8 4 4 3 2 1 2 1 1 4 22 14 33 15 19 7 3 2 1 2 2 2 1 1 2 1 1 1 1 2 2 2 1 1 0 0 1 0 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 0 2 7 53 3 1 1 1 1 1 4 1 3 6 3 3 2 1 2 4 4 1 2 1 1 1 1 1 1 2 2 1 1 1 3 1 2 5 6 4 7 2 10 16 12 3 5 3 4 3 2 3 12 9 3 4 2 2 3 6 3 3 3 7 1 2 5 39 1 1 1 1 1 1 2 32 0 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 2 1 1 2 3 3 1 2 3 4 4 4 7 5 6 3 1 1 1 1 0 1 1 0 4 100 78 3 2 0 0 1 1 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 39 39 s 1H | 38 37 ddd 2H J 28 56 124 | 35 34 ddd 2H J 28 56 124 | 22 21 m 1H | 21 20 ddd 2H J 29 57 124 | 19 18 ddd 2H J 29 57 124 | 17 15 m 4H | 15 14 m 1H | 15 14 s 9H | 14 13 dddd 1H J 17 34 61 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)(C(=O)OCC)C1C=CCCC1 | ir: 11 7 5 8 15 13 5 5 7 13 13 13 6 3 8 15 7 2 2 6 4 2 3 6 7 3 2 3 3 3 4 9 14 15 24 12 10 2 3 4 4 2 2 3 3 2 2 5 3 2 3 4 3 2 4 5 9 7 6 5 7 6 6 7 5 2 3 6 4 2 3 5 8 7 13 7 3 3 7 6 19 12 12 5 3 16 43 3 5 5 6 7 5 5 3 3 2 2 2 3 4 3 3 4 3 4 3 5 9 20 31 8 21 31 53 29 21 5 8 10 7 15 29 6 3 3 2 4 10 8 5 15 13 6 3 6 4 3 4 5 9 3 10 12 76 100 78 0 3 8 4 0 1 4 4 1 2 8 3 1 3 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 2 2 2 3 3 2 2 3 3 3 3 8 4 3 4 9 7 9 6 7 5 3 9 25 24 11 34 41 7 3 3 3 2 2 2 3 2 2 3 2 2 2 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1; 1HNMR: 57 56 ddp 1H J 9 70 88 | 56 56 dtdd 1H J 9 18 40 84 | 43 41 m 4H | 30 30 m 1H | 22 21 m 2H | 19 18 m 1H | 17 16 m 1H | 16 15 m 2H | 13 13 d 3H J 14 | 13 12 t 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2cc(F)ccc2F)c(C(=O)OC)c1 | ir: 9 9 4 9 4 3 6 4 14 9 3 4 1 0 2 1 1 1 1 1 1 1 5 2 2 0 0 1 1 3 6 1 1 0 2 3 1 1 1 2 1 1 0 0 0 0 1 1 0 1 0 1 1 5 45 26 2 2 1 1 1 1 1 12 1 1 2 2 16 6 3 1 1 1 1 1 1 1 1 1 5 0 1 0 0 0 2 0 1 1 1 1 1 1 0 0 1 1 1 4 1 0 1 2 1 1 1 2 3 6 5 1 4 13 8 4 2 3 3 4 2 1 4 3 2 3 1 7 18 1 2 1 0 0 2 1 1 3 8 3 4 6 14 28 44 2 15 9 16 2 8 6 3 7 1 1 4 1 0 0 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 2 2 2 5 9 14 100 35 7 3 2 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 d 1H J 21 | 80 80 dd 1H J 21 85 | 77 76 dd 1H J 20 84 | 74 72 m 4H | 39 39 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccnc3[nH]2)o1 | ir: 2 5 3 2 2 2 2 3 3 3 2 1 3 6 4 7 7 17 11 5 3 9 4 2 1 1 2 1 2 3 12 5 12 20 11 23 4 2 5 55 13 2 13 4 2 3 6 6 2 1 3 3 5 1 2 5 8 3 4 1 2 1 3 4 1 1 1 1 1 3 1 1 1 1 2 2 1 1 1 1 4 3 2 1 3 2 1 1 3 1 3 2 1 3 3 2 2 4 12 2 3 3 1 1 1 1 1 1 2 3 3 9 10 5 12 17 6 5 2 2 1 1 1 2 1 1 2 10 8 2 1 2 5 4 2 2 4 36 3 53 2 3 3 5 21 13 5 2 13 2 2 51 15 8 9 3 2 14 2 6 3 100 2 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 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 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 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 1 1 2 2 2 2 2 4 11 3 4 6 7 5 9 9 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 19 11 44 69 44 25 13 11 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 96 95 s 1H | 85 84 dd 1H J 21 43 | 79 79 dd 1H J 21 72 | 75 74 dd 1H J 7 73 | 74 74 dd 1H J 44 71 | 69 69 d 1H J 44 | 60 60 dd 1H J 7 44 | 51 50 q 1H J 10 | 44 43 q 2H J 64 | 29 27 m 5H | 17 16 m 2H | 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. |
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