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COc1ccc(CN(CCCCC(=O)O)C(=O)OCc2ccccc2)cc1 | ir: 3 2 2 3 2 2 3 4 0 3 1 5 6 5 2 2 1 2 2 6 20 22 25 11 4 2 1 1 1 1 2 2 2 1 1 1 2 1 9 6 21 7 2 1 1 1 1 2 1 1 1 3 1 2 1 2 6 2 1 2 2 1 1 2 1 4 2 2 4 9 1 1 0 0 1 2 5 3 16 8 4 2 1 1 1 3 3 4 3 5 2 1 1 1 1 1 1 2 4 2 2 1 1 1 1 0 2 0 1 2 1 2 1 0 2 1 1 1 2 5 7 4 2 3 2 3 5 2 2 1 1 1 1 3 3 5 2 2 1 1 1 3 4 20 3 2 1 2 15 2 6 6 2 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 3 2 1 0 1 1 1 0 1 6 2 3 9 24 11 5 2 1 1 1 4 4 55 100 12 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 6H | 72 71 dt 2H J 9 85 | 68 68 m 2H | 52 51 s 2H | 44 44 t 2H J 9 | 38 38 s 3H | 33 32 t 2H J 61 | 24 23 t 2H J 89 | 17 16 ttd 2H J 7 61 69 | 16 15 tddd 2H J 9 71 77 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCC(c2cc(I)nn2C(C)C)CC1 | ir: 3 9 18 17 3 5 11 5 1 5 8 4 4 8 9 6 6 9 10 4 9 12 11 4 1 5 5 2 2 6 6 3 10 17 13 3 2 6 4 0 2 5 4 1 6 12 8 2 15 10 4 0 3 8 6 12 17 25 44 10 7 9 5 5 7 14 15 15 21 18 9 1 5 9 5 34 35 9 11 50 14 9 3 7 6 11 5 6 8 7 3 7 38 31 9 5 8 10 4 6 9 9 10 10 24 28 15 22 85 47 5 14 22 28 35 30 32 27 19 40 28 24 52 29 35 33 19 16 17 31 19 10 8 12 20 9 8 3 2 6 10 8 16 18 14 9 4 6 4 2 2 5 4 1 2 5 4 0 2 5 3 0 2 5 3 0 3 5 3 0 3 6 3 0 3 6 4 1 3 6 2 1 3 5 2 1 4 5 2 1 3 4 2 1 4 4 1 1 4 4 1 1 4 4 1 1 4 3 1 2 5 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 6 3 0 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 1 4 4 2 2 4 5 2 2 4 4 2 3 5 4 3 4 5 5 4 10 16 32 12 8 14 15 8 27 12 18 32 40 52 54 71 94 100 35 26 9 9 4 2 5 6 4 2 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 1 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 0 2 5 3 0 2 5 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 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 3 1 2 4; 1HNMR: 61 61 s 1H | 48 47 hept 1H J 44 | 37 36 ddd 2H J 49 75 123 | 36 35 ddd 2H J 49 75 122 | 33 33 m 1H | 22 22 dddd 2H J 48 55 75 122 | 21 21 s 2H | 20 19 dddd 2H J 49 56 75 123 | 15 14 d 6H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1c(OC)cc(C#N)c(N)c1F | ir: 4 11 19 22 5 16 4 13 14 2 9 7 3 6 5 3 3 2 1 1 2 0 2 1 2 1 2 1 2 3 3 2 2 3 3 2 3 2 2 4 3 8 3 8 3 2 2 1 2 3 2 5 4 2 1 2 2 0 1 3 3 1 2 2 2 2 2 12 8 9 4 1 1 1 1 1 1 1 2 1 1 1 2 4 7 1 1 2 12 3 1 1 1 0 1 1 1 0 0 0 0 1 0 15 1 1 3 1 1 0 1 1 1 1 0 0 0 1 0 0 0 1 1 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 1 0 0 4 2 3 4 15 100 8 1 1 68 5 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 1 0 1 4 2 2 1 5 1 1 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 30 5 0 0 0 0 0 0 0 0 0 2 33 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 s 1H | 47 47 d 2H J 46 | 43 42 t 2H J 49 | 39 38 s 3H | 37 37 t 2H J 49 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(C(O)c4ccccn4)cc3)c2)cc1 | ir: 14 16 11 14 33 9 14 9 8 6 4 5 1 6 9 5 2 2 2 2 1 5 5 13 10 7 10 3 3 7 11 5 6 5 9 9 12 8 52 31 8 5 3 7 3 3 11 88 12 6 5 3 8 43 17 23 38 8 4 3 1 2 1 1 10 5 8 2 7 7 12 4 9 3 1 0 3 3 1 11 13 11 11 15 4 4 9 24 48 23 11 2 4 2 3 5 5 3 4 3 13 4 6 5 10 7 1 1 2 1 1 1 1 3 0 3 3 9 2 2 4 2 5 5 3 4 2 13 4 3 1 2 1 1 5 12 15 0 5 6 7 12 25 8 4 20 13 28 20 6 17 18 29 33 4 9 11 9 9 1 1 1 9 15 2 1 1 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 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 1 1 1 1 1 2 1 1 2 2 3 1 5 5 8 19 100 42 49 13 9 3 4 9 15 33 5 2 1 1 1 1 1 1 1 2 1 1 1 2 17 76 19 4 2 3 2 2 0 0 1 1 0 0 1 1 0 2 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 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 98 98 s 1H | 87 86 dd 1H J 17 44 | 79 78 t 1H J 21 | 77 76 m 6H | 76 75 m 3H | 75 74 m 1H | 74 73 m 3H | 73 72 dq 2H J 8 85 | 67 67 d 1H J 159 | 58 57 dt 1H J 11 52 | 41 40 d 1H J 53 | 24 24 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(N)sc1-c1ccc(-n2cccn2)cc1 | ir: 4 3 1 1 1 1 1 2 1 5 3 1 3 2 2 3 1 2 2 3 3 1 2 1 2 1 1 2 1 2 2 3 5 4 2 1 2 5 4 11 3 4 3 1 2 1 1 3 2 3 2 6 7 7 11 20 19 12 4 2 5 6 5 5 13 10 4 15 6 7 5 4 6 4 5 3 1 15 18 12 7 5 2 4 4 5 1 4 5 4 3 17 25 7 8 4 4 5 4 4 5 4 7 3 2 6 9 8 3 2 5 8 25 7 1 9 5 5 4 2 3 2 2 2 7 4 5 2 3 3 7 5 16 17 14 18 5 22 18 12 13 39 10 5 6 3 4 18 19 6 4 5 9 7 4 6 12 7 2 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 1 1 1 1 1 3 4 5 1 18 37 14 12 12 11 7 4 3 1 1 1 1 1 1 2 1 1 3 4 5 12 31 10 12 7 7 5 6 9 59 100 39 8 5 5 2 2 3 2 1 2 1 1 1 1 1 1 0 0 0 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 26 | 78 77 m 6H | 65 65 dd 1H J 18 26 | 50 50 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](NC(=O)OC(C)(C)C)C(=O)O | ir: 6 7 5 4 4 4 4 4 6 6 6 4 4 5 8 5 4 6 6 4 5 16 22 4 4 5 4 5 6 8 12 21 12 8 5 4 4 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 5 4 3 3 4 4 4 4 5 5 5 5 4 4 4 4 5 11 10 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 6 5 4 4 3 4 4 4 4 4 5 8 5 4 4 4 3 4 4 4 6 6 8 24 9 13 5 5 5 5 5 5 6 6 4 4 3 4 4 4 4 5 5 4 7 10 12 71 13 9 8 63 57 0 2 6 4 2 3 5 4 3 3 4 4 3 3 4 4 3 3 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 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 4 4 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 4 5 4 4 3 4 4 4 3 4 7 7 5 5 7 12 4 4 5 4 3 4 5 3 2 4 11 100 14 3 3 6 5 4 3 4 4 4 4 3 4 23 29 22 22 5 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 3 3 4 4 3 3 3 3 3 3 3 3 3; 1HNMR: 65 64 d 1H J 79 | 44 43 dq 1H J 62 79 | 14 14 s 8H | 14 13 d 4H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NN1CCCCC1)c1ccc2c(c1)N=C(Cl)c1ccccc1S2 | ir: 6 2 2 4 6 1 0 4 5 2 1 1 1 1 4 4 2 3 3 1 1 1 3 4 3 1 4 2 5 1 4 2 4 3 5 5 8 3 1 5 10 39 71 56 13 9 4 2 4 1 1 1 2 6 16 35 5 4 1 0 7 2 1 1 0 1 5 17 10 2 1 2 2 3 4 1 1 1 0 0 1 1 3 1 1 2 4 2 1 1 2 2 5 5 27 6 1 3 19 12 15 4 3 1 1 1 6 2 1 2 5 1 1 2 3 2 2 3 3 7 12 1 2 3 5 1 4 1 0 3 8 17 5 25 6 0 7 11 2 2 1 3 3 41 3 6 28 28 67 17 7 4 4 4 3 3 4 3 2 4 1 0 0 0 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 4 2 2 2 1 1 1 3 2 13 16 18 100 29 8 3 7 2 1 1 1 1 1 1 1 1 1 1 1 1 4 3 5 9 12 8 7 32 18 5 3 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 80 79 dd 1H J 21 69 | 79 79 d 1H J 21 | 77 77 dd 1H J 16 67 | 75 75 td 1H J 16 71 | 74 74 m 2H | 74 73 td 1H J 18 70 | 29 28 m 4H | 18 17 dddd 4H J 36 45 60 70 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(O)(c2ccc(OC)cc2)C2CCN(Cc3ccccc3)CC2)cc1 | ir: 3 2 2 1 1 1 2 4 1 1 1 1 1 2 7 12 5 2 6 2 3 4 3 2 1 1 1 1 1 2 4 3 2 1 5 2 4 8 5 3 4 10 1 2 2 1 1 2 1 2 2 2 2 6 29 20 10 5 4 7 5 3 8 7 3 2 7 16 8 3 6 7 11 3 3 2 2 3 3 6 5 27 18 16 5 5 4 19 14 8 8 4 1 3 3 2 6 3 9 8 3 1 2 1 0 1 2 1 1 2 3 8 6 5 4 4 4 3 2 3 4 3 3 3 2 3 2 9 9 4 4 2 5 1 1 20 2 2 1 1 0 1 2 2 5 2 4 1 9 31 20 0 3 9 3 3 1 0 0 1 0 0 2 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 1 1 1 1 1 1 2 2 2 3 2 6 5 5 6 5 11 12 9 11 19 42 32 12 5 5 10 13 11 60 100 5 3 3 3 2 3 2 2 1 2 2 3 5 2 5 3 2 2 3 1 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 5H | 72 71 m 4H | 69 69 m 4H | 48 48 s 1H | 38 38 s 5H | 35 35 d 2H J 7 | 28 27 m 4H | 24 24 p 1H J 60 | 21 20 dddd 2H J 52 60 77 128 | 18 17 dddd 2H J 53 60 77 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=NC#N)NCCSCc1nsc(NC(N)=NCC(F)(F)F)n1 | ir: 1 10 5 5 6 8 8 5 12 12 9 6 13 25 18 13 12 20 45 31 54 52 28 27 12 22 23 9 32 21 15 15 34 13 26 11 10 19 12 8 7 8 9 10 13 19 12 4 9 10 14 4 8 7 5 1 8 7 6 6 3 7 5 7 7 4 6 12 5 12 8 16 7 15 12 7 9 7 8 7 4 4 2 3 2 2 3 3 4 13 1 2 4 3 2 1 3 1 2 2 7 7 4 3 8 8 2 7 8 17 3 3 5 7 6 7 4 7 3 5 14 10 20 12 10 4 3 4 6 5 3 11 9 6 6 9 13 24 15 24 14 25 15 23 7 19 18 12 36 54 27 100 51 11 5 9 3 2 2 4 2 2 2 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 7 2 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 2 1 2 3 3 2 3 2 3 2 1 2 2 6 14 4 3 1 2 2 2 1 2 4 1 1 3 2 3 2 3 3 4 4 4 9 25 8 8 10 16 39 91 74 38 16 25 68 23 4 4 5 1 3 4 4 2 3 4 3 1 1 2 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 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 2; 1HNMR: 84 83 s 1H | 71 71 t 1H J 24 | 70 70 s 2H | 55 55 q 1H J 36 | 41 40 q 2H J 119 | 38 38 s 2H | 35 34 td 2H J 23 37 | 30 29 t 2H J 37 | 29 28 d 3H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(CCC(=O)O)nc2ccccc21 | ir: 1 1 0 35 0 15 2 5 3 2 1 6 5 5 6 3 5 1 4 17 53 100 3 3 2 2 5 3 3 4 1 1 0 2 3 1 0 1 1 1 5 3 6 57 1 1 1 1 1 2 2 1 4 2 3 5 2 1 2 3 1 1 1 1 1 1 1 1 4 13 1 1 1 2 3 9 4 3 7 61 3 2 2 2 3 6 1 1 1 1 1 1 3 1 1 1 5 4 2 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 3 7 3 3 3 7 10 10 4 4 3 2 8 4 6 13 2 2 1 1 1 3 9 29 17 1 6 2 4 48 5 8 29 1 1 1 8 1 1 1 1 2 0 1 1 1 1 3 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 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 0 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 2 1 1 2 2 4 3 3 1 2 2 3 2 16 12 3 26 34 33 2 3 2 1 1 1 3 96 5 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 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 76 76 m 1H | 74 73 m 2H | 72 72 td 1H J 17 66 | 38 38 s 3H | 30 29 td 2H J 10 81 | 28 28 td 2H J 11 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C(=O)c2ccc(Br)cn2)ccc1C(=O)c1ccccc1 | ir: 2 3 4 6 20 5 6 5 7 1 2 2 2 2 1 3 3 1 1 1 1 1 1 2 3 2 1 2 9 4 16 16 15 9 6 34 7 16 6 20 10 18 5 2 1 1 1 1 2 1 2 3 11 18 19 27 10 3 3 11 1 0 1 2 2 1 2 3 3 56 11 3 2 2 1 2 2 2 8 2 3 3 1 1 1 1 1 1 3 4 1 2 1 3 1 1 1 2 1 1 1 1 10 5 1 1 2 8 5 1 2 1 1 2 3 29 57 19 8 8 6 4 8 10 19 6 2 5 6 2 5 20 9 5 8 8 11 8 2 5 16 20 48 9 18 4 15 3 2 11 12 5 8 4 2 1 2 2 3 30 1 2 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 2 3 7 8 11 18 100 36 9 8 6 2 2 2 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 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 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 87 87 d 1H J 20 | 85 85 d 1H J 21 | 81 81 dd 1H J 21 85 | 81 80 dd 1H J 19 85 | 80 80 d 1H J 85 | 80 79 d 1H J 84 | 77 77 m 2H | 76 75 m 1H | 75 75 m 2H | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(=Cc2ccccc2Cl)CC1 | ir: 6 8 20 17 22 43 13 16 6 14 21 15 7 5 1 2 1 2 4 2 3 3 4 2 2 1 1 1 1 1 1 2 1 1 2 3 1 4 6 3 12 22 26 13 6 1 1 2 1 1 1 1 1 1 5 4 3 4 5 5 5 6 12 9 3 2 5 6 7 14 1 1 0 1 2 11 1 0 0 1 4 2 1 2 1 2 2 4 3 1 1 3 3 3 7 5 3 7 8 7 9 13 4 2 4 2 1 1 9 12 11 4 6 8 4 9 24 13 21 44 11 24 19 17 5 6 7 17 8 12 16 22 19 7 10 23 25 17 3 2 3 1 2 1 0 4 6 55 14 1 7 100 9 8 3 30 2 1 0 1 2 10 1 1 0 0 1 0 0 0 0 0 1 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 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 1 1 1 1 1 1 1 3 3 3 4 4 8 6 4 2 5 5 1 8 39 47 13 37 87 31 7 3 1 3 1 2 1 1 1 1 1 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 0 0 0 0; 1HNMR: 74 74 m 2H | 74 73 m 1H | 72 72 dd 1H J 14 75 | 65 65 p 1H J 10 | 36 35 ddd 2H J 38 59 117 | 34 33 ddd 2H J 37 58 115 | 27 26 m 5H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1scc(-c2ccccc2C)c1N | ir: 3 5 9 4 4 5 7 5 2 2 1 1 1 1 0 1 1 1 2 1 1 1 0 0 0 0 1 1 1 0 2 4 10 6 3 3 2 1 1 2 1 4 15 3 1 1 2 0 0 1 1 1 1 1 2 3 5 2 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 1 1 2 1 1 4 1 1 3 5 3 1 1 1 0 0 0 1 1 0 0 0 0 1 1 0 1 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 1 0 0 1 1 0 5 11 2 0 0 0 0 1 0 0 1 1 1 0 0 4 10 1 6 4 1 1 1 1 1 1 3 2 0 0 0 3 8 1 3 2 4 36 17 8 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 1 0 1 2 1 13 3 4 3 1 2 1 1 1 0 0 0 0 0 0 0 1 0 28 5 1 0 0 0 0 0 0 0 1 0 5 100 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 78 dd 1H J 12 77 | 74 73 td 2H J 11 77 | 73 72 td 1H J 13 73 | 70 70 s 1H | 64 63 s 2H | 40 40 s 3H | 25 24 d 3H J 6 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cnc(-c2ccc(Cl)cc2)nc1-c1cccc(C(F)(F)F)c1 | ir: 17 15 16 15 15 16 17 16 15 15 16 16 16 15 15 16 16 16 15 15 15 15 25 15 16 16 15 15 15 17 17 16 30 19 16 17 16 19 20 32 100 20 17 15 16 16 16 14 39 14 16 16 15 16 22 24 18 17 19 17 16 15 15 16 15 15 15 16 18 20 26 18 19 17 16 16 17 16 15 16 18 16 16 15 16 16 15 16 15 16 16 15 16 16 14 15 26 17 0 22 18 17 17 16 15 16 16 16 15 15 17 17 51 18 17 16 20 20 21 18 16 17 17 18 31 21 20 27 15 15 18 22 15 16 16 15 15 16 19 22 28 17 18 39 44 18 19 23 23 26 18 16 21 17 17 25 28 15 15 15 15 17 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 15 15 16 16 15 15 16 15 15 15 17 16 15 16 24 24 19 30 36 45 24 16 15 16 18 16 15 16 16 15 15 15 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15; 1HNMR: 85 85 s 1H | 82 82 t 1H J 21 | 80 79 m 2H | 78 78 dt 1H J 20 103 | 78 77 dd 1H J 81 102 | 77 77 dt 1H J 17 81 | 75 75 m 2H | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CSc1cnc(NC(=O)N(C2CCCC2)[C@@H]2CC[C@@H](OC)CC2)s1 | ir: 9 3 10 6 4 4 1 1 2 3 5 2 3 3 6 4 3 3 3 3 4 12 11 7 12 12 8 5 22 5 4 5 4 4 8 8 4 12 4 6 5 9 23 20 15 10 5 5 4 7 12 10 9 32 4 2 9 9 21 8 4 7 9 5 3 2 2 3 3 8 3 3 8 5 5 12 6 1 3 3 4 3 13 2 3 6 9 1 2 3 3 4 5 12 15 38 8 3 4 1 3 3 0 6 16 12 15 29 33 18 24 37 10 19 5 19 26 20 16 27 12 8 34 30 27 13 14 7 6 4 2 4 5 2 2 5 8 5 2 17 8 5 20 9 9 7 17 15 5 2 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 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 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 5 4 4 2 6 10 15 21 18 13 15 15 14 12 24 20 100 30 10 8 3 45 11 3 3 3 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 3 9 31 42 6 4 2 1 2 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 96 95 s 1H | 82 82 s 1H | 42 41 q 2H J 66 | 38 38 s 2H | 38 37 m 1H | 37 36 m 1H | 37 36 ddtd 1H J 15 27 40 81 | 34 33 d 3H J 16 | 21 20 m 2H | 19 15 m 14H | 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. |
O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cc(F)cc2c1OCOC2 | ir: 2 1 0 1 1 1 0 1 1 1 1 1 1 3 1 2 1 1 1 1 3 9 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 5 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 3 1 1 1 3 3 1 1 1 1 1 1 1 1 5 1 1 1 0 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 5 2 3 1 1 1 1 1 2 1 1 1 1 2 1 0 0 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 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 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 2 1 4 5 1 1 0 1 1 1 1 14 100 4 2 0 0 1 1 0 0 1 1 1 1 1 1 1 2 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 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 0 0 0 1 0 0; 1HNMR: 81 80 s 1H | 77 77 dd 1H J 22 121 | 73 71 m 5H | 52 52 s 2H | 48 48 d 2H J 7 | 35 34 dd 2H J 9 150 | 33 32 dd 2H J 7 150 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(S(C)(=O)=O)ncc21 | ir: 3 29 5 15 12 21 5 5 7 6 7 23 10 4 2 20 4 3 1 3 8 19 8 7 3 3 2 3 4 4 2 4 10 4 17 11 16 11 18 92 76 5 6 8 9 8 11 13 10 3 3 3 3 3 3 5 7 13 5 8 3 2 6 12 4 16 35 18 7 2 4 3 4 3 11 4 3 10 4 3 4 12 6 20 100 7 32 19 22 27 12 22 10 8 7 5 18 2 3 2 0 1 3 5 12 10 15 9 5 9 13 5 3 2 18 7 10 4 10 41 11 17 21 7 3 2 2 2 3 2 4 4 2 6 2 2 6 1 3 82 9 0 84 0 1 3 5 1 52 84 4 4 3 4 3 2 22 42 3 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 3 5 3 3 1 2 2 3 1 2 4 5 4 16 11 26 23 23 26 21 11 4 4 3 4 5 61 19 6 3 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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; 1HNMR: 89 88 s 1H | 71 71 m 1H | 70 70 t 1H J 82 | 67 67 dd 1H J 13 84 | 57 57 s 1H | 52 52 m 1H | 32 32 s 3H | 31 30 ddd 1H J 51 70 158 | 30 29 dddd 1H J 16 51 68 157 | 25 24 dddd 1H J 44 51 70 122 | 23 22 m 1H | 16 15 d 5H J 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2cc(S(=O)(=O)CC)ccc2o1 | ir: 6 15 21 14 19 26 12 8 7 43 11 9 18 4 5 7 6 3 6 6 11 8 9 13 0 7 4 2 3 4 3 2 5 10 23 3 10 12 8 2 5 8 4 3 8 11 8 3 2 4 5 8 8 11 16 7 5 7 4 8 4 14 5 5 12 41 7 5 14 8 4 5 3 3 3 3 3 3 4 3 3 16 16 4 22 100 5 4 10 6 5 13 7 12 24 10 11 9 16 23 7 8 21 8 13 25 15 13 17 18 21 17 15 6 4 4 5 5 5 17 5 6 3 4 9 35 13 10 7 5 2 7 6 9 5 6 7 16 2 3 3 3 5 12 4 3 5 5 13 8 12 6 3 2 4 3 3 4 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 2 3 2 2 3 2 2 2 3 2 1 2 3 2 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 2 3 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 3 2 3 4 5 8 4 6 5 4 5 11 9 18 20 9 35 21 8 9 9 2 3 4 7 64 10 5 3 2 3 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 1 2 3; 1HNMR: 94 93 s 1H | 82 81 m 2H | 80 79 dd 1H J 22 93 | 78 78 d 1H J 93 | 49 48 ddt 1H J 19 37 55 | 38 37 ddd 1H J 9 68 119 | 37 36 m 1H | 36 35 m 1H | 35 35 ddd 1H J 9 68 119 | 33 32 q 2H J 92 | 30 29 p 1H J 69 | 24 23 dddd 1H J 36 71 92 146 | 22 20 m 3H | 18 16 dtd 1H J 70 93 132 | 15 13 m 2H | 14 12 m 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(CC(=O)O)c1cc(F)ccc1F | ir: 0 0 0 0 0 0 2 1 2 7 2 1 2 9 2 2 1 4 3 3 32 30 9 4 4 1 0 2 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 1 2 1 1 0 0 2 1 3 19 6 1 0 1 2 2 3 32 11 1 1 1 6 3 2 12 11 1 0 1 3 9 15 48 6 1 2 1 5 1 3 4 3 4 1 1 1 1 2 2 1 1 2 3 1 0 0 1 1 0 0 1 1 1 3 1 1 1 1 0 0 0 1 0 1 5 2 5 2 1 4 13 1 1 2 3 7 6 15 33 5 3 3 1 0 1 6 3 5 3 0 1 1 5 3 1 1 1 3 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 1 1 1 0 0 1 2 1 1 1 1 0 2 2 2 5 47 6 2 1 1 1 0 0 2 23 42 3 1 3 18 12 9 4 4 2 2 1 100 10 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; 1HNMR: 73 71 m 3H | 46 45 m 1H | 38 38 d 2H J 59 | 30 29 dd 1H J 67 175 | 28 27 dd 1H J 66 174 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1nc(N2CCOCC2)c2sc(CN3CCNCC3)cc2n1 | ir: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 1 1 1 1 1 2 21 7 2 3 2 1 1 1 3 2 1 2 3 6 14 3 3 3 2 2 1 1 1 2 1 2 3 1 1 1 4 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 3 3 1 1 2 1 1 1 2 1 1 1 2 5 2 1 1 1 1 1 1 2 7 4 17 3 2 2 2 1 3 2 4 2 1 1 2 1 1 1 1 1 1 3 1 1 1 1 2 1 1 1 1 4 1 1 2 1 22 2 2 0 0 5 100 5 2 0 3 4 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 1 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 t 1H J 9 | 39 38 m 6H | 37 36 m 4H | 28 27 m 8H | 27 26 ttd 1H J 9 24 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC(C=O)NCCCBr | ir: 2 8 12 6 2 3 3 2 6 14 3 3 3 2 3 2 1 4 3 4 1 2 2 2 1 2 3 2 1 2 1 2 1 4 3 6 2 8 13 5 4 15 37 45 17 40 20 32 23 33 6 5 7 4 8 13 21 12 5 2 3 3 3 5 8 15 38 28 33 49 24 3 8 10 4 2 3 3 3 2 5 5 1 1 2 2 0 1 2 2 1 1 2 2 4 5 10 4 3 4 16 21 12 24 18 10 6 7 6 9 23 40 40 48 15 16 5 16 36 14 24 14 5 6 9 3 0 7 4 5 4 5 8 14 11 14 4 3 1 2 2 2 1 1 4 1 3 42 24 2 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 2 3 1 2 6 5 7 4 6 3 2 3 4 4 13 8 4 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 3 3 9 6 10 73 100 15 10 4 2 2 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 1 1 1 0 1 1 1 0 1 1; 1HNMR: 96 95 m 1H | 38 37 m 2H | 35 35 m 1H | 34 34 t 2H J 42 | 32 32 s 2H | 30 29 dq 1H J 48 139 | 28 28 dq 1H J 49 139 | 25 24 m 1H | 20 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1NC(=O)C(NC(=O)OC(C)(C)C)CC1c1ccc(Cl)cc1 | ir: 1 3 4 2 2 1 1 1 3 2 3 9 3 8 8 1 1 1 1 1 1 2 1 1 1 7 3 3 3 7 20 44 23 40 19 7 10 11 8 4 2 1 1 9 7 4 1 1 1 0 1 2 5 32 10 17 3 3 1 1 0 2 3 1 1 3 2 3 3 5 2 4 1 1 1 1 1 1 2 2 0 0 1 1 1 1 1 2 0 0 1 1 1 2 8 10 1 2 3 4 3 4 11 5 4 2 2 1 2 3 2 2 2 2 2 2 5 4 6 5 9 4 4 10 8 24 15 3 1 1 9 15 30 12 12 2 1 2 1 1 1 1 1 3 2 18 21 7 8 54 10 12 60 15 5 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 1 1 1 1 1 2 4 4 4 10 25 11 28 15 11 2 3 2 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 3 4 8 17 29 100 27 8 6 2 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 72 72 m 2H | 62 62 d 1H J 73 | 60 59 d 1H J 68 | 45 45 dt 1H J 60 68 | 41 41 dp 1H J 52 73 | 33 32 m 1H | 25 24 ddd 1H J 60 71 148 | 23 22 ddd 1H J 60 71 150 | 14 14 s 8H | 12 12 dd 3H J 15 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(NC(=O)c2ccccc2)cc1NC(=S)Nc1cc(Cl)cc(Cl)c1 | ir: 2 2 2 2 2 2 2 3 4 3 3 2 2 4 3 3 3 5 6 5 2 4 4 5 3 3 2 4 7 8 13 9 7 10 12 14 6 43 16 8 4 5 2 3 2 2 3 3 5 2 2 3 2 2 3 7 3 1 2 3 2 2 3 4 3 0 20 5 7 3 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 2 4 10 9 2 2 14 6 2 2 2 2 6 3 5 7 1 3 9 4 2 2 2 2 4 2 2 2 3 3 3 2 2 2 5 2 2 4 3 2 2 2 2 1 2 3 7 3 2 3 5 3 23 22 29 14 12 13 25 17 12 7 6 7 10 5 3 7 6 8 6 2 11 6 2 2 3 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 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 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 6 12 66 23 14 5 5 3 2 2 2 2 2 2 2 2 2 3 3 2 2 2 3 4 4 6 40 100 5 6 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 96 96 s 1H | 91 91 s 1H | 80 79 m 3H | 76 75 d 2H J 22 | 75 74 m 5H | 73 73 t 1H J 22 | 70 70 d 1H J 84 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC(=O)N1CCN(C(=O)c2ccccc2Br)CC1)Nc1ccc(-c2ccccc2)cc1 | ir: 1 1 3 2 1 3 1 2 5 3 1 3 1 3 2 4 3 1 2 0 0 2 2 1 1 2 2 3 2 3 2 1 4 4 10 5 2 2 3 11 10 14 13 29 8 2 2 3 4 4 1 2 2 7 3 2 11 9 2 2 2 1 1 1 1 1 1 0 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 7 3 2 3 5 4 1 1 1 4 3 2 2 2 2 5 11 3 3 3 2 5 6 3 2 2 4 11 11 3 1 7 4 3 1 2 4 8 5 22 21 6 8 23 22 7 5 25 7 9 2 3 1 1 3 7 1 1 1 1 5 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 2 0 1 2 2 1 1 3 4 5 16 100 27 10 5 1 3 3 1 0 1 2 1 0 1 2 0 0 2 1 1 1 3 8 17 9 8 3 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 99 s 1H | 78 78 dd 1H J 15 79 | 76 75 m 8H | 75 74 m 3H | 74 73 m 2H | 38 37 m 4H | 37 36 m 4H | 33 33 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2ccnc(Cl)c2Cl)cc1 | ir: 1 3 6 2 7 8 4 18 2 3 6 3 2 3 4 3 7 15 7 16 25 4 4 2 2 3 3 2 2 3 3 2 7 3 3 2 3 33 4 4 3 3 3 3 3 15 9 3 3 6 4 4 17 50 13 5 4 4 3 3 5 10 7 3 6 5 3 4 5 4 5 6 9 18 20 6 52 13 2 1 4 4 2 2 3 4 3 5 6 29 4 4 4 3 2 3 4 3 6 5 5 3 2 2 4 3 1 2 4 3 1 3 6 4 4 16 32 14 4 10 6 3 2 4 7 4 1 4 5 2 2 3 5 2 1 14 4 3 2 4 4 0 26 5 7 5 28 43 45 17 7 7 11 4 3 4 28 9 2 3 3 2 14 4 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 5 3 2 5 5 7 6 7 10 100 39 42 10 6 6 6 5 7 5 4 3 3 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 85 85 d 1H J 48 | 76 75 m 2H | 75 74 d 1H J 48 | 74 73 m 2H | 24 24 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1 | ir: 2 2 2 1 1 1 1 3 3 2 4 3 1 3 2 1 1 1 2 5 5 1 3 3 7 10 7 3 1 3 4 6 2 9 1 1 7 3 1 3 2 7 1 2 41 3 5 4 1 1 1 4 4 10 4 2 5 1 1 2 1 0 0 2 1 3 2 2 1 3 2 3 4 5 2 1 1 1 2 5 6 5 1 1 1 1 1 2 0 0 1 2 1 1 1 1 1 1 15 8 2 3 1 4 3 2 1 1 1 2 2 3 2 1 2 1 1 2 100 1 4 3 2 2 1 1 4 2 4 2 2 1 2 8 7 4 4 8 5 2 3 5 1 1 0 0 0 0 1 1 9 0 5 3 2 0 22 3 1 1 0 0 0 0 1 1 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 0 1 1 1 1 2 6 4 2 8 17 1 1 1 0 0 0 0 0 0 0 0 1 0 0 1 2 1 2 1 1 1 1 9 15 9 9 2 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; 1HNMR: 91 91 s 1H | 85 85 s 1H | 77 76 ddd 1H J 15 22 75 | 76 76 d 1H J 21 | 75 74 t 1H J 77 | 74 74 dd 1H J 15 80 | 69 68 d 1H J 82 | 53 52 m 1H | 36 36 m 4H | 30 29 m 4H | 25 25 m 4H | 18 18 d 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1ccccc1 | ir: 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 16 7 2 1 1 1 1 1 1 1 2 1 19 6 7 5 2 0 2 1 1 3 5 25 13 30 3 0 8 3 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 10 3 2 7 2 5 3 3 6 2 3 2 4 6 2 2 0 3 2 5 3 2 1 1 1 1 1 5 3 1 1 1 1 1 1 1 1 1 5 2 1 1 2 5 1 1 1 1 0 1 1 1 2 3 2 1 3 4 1 1 1 1 2 2 1 5 5 2 15 9 3 8 9 11 18 38 2 2 2 8 3 1 2 4 2 7 1 2 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 1 1 0 1 2 1 1 0 1 1 1 1 2 1 2 1 2 4 8 1 11 100 42 6 8 11 4 3 2 2 1 1 1 1 1 1 0 0 1 1 0 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 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0; 1HNMR: 82 82 d 1H J 38 | 80 80 m 1H | 80 79 ddt 2H J 16 36 55 | 79 78 d 1H J 9 | 77 76 dd 1H J 14 66 | 76 76 d 1H J 39 | 75 75 s 1H | 75 74 m 3H | 74 74 td 1H J 15 89 | 36 35 pd 1H J 10 62 | 34 33 p 1H J 61 | 13 13 dd 12H J 61 94 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)c(O)c3)c2c1C | ir: 3 5 12 5 14 5 8 11 6 4 21 6 7 4 4 13 23 10 5 6 19 75 55 11 15 7 11 6 3 3 4 3 4 4 4 3 3 3 5 2 3 3 3 4 8 11 8 38 29 6 7 4 6 4 49 41 5 8 3 0 3 8 3 1 4 6 6 9 16 11 3 1 5 5 5 1 20 88 24 15 6 7 4 5 5 5 5 4 6 5 10 3 3 3 3 15 12 2 2 2 7 4 2 2 4 4 6 5 8 3 2 2 4 2 1 3 5 4 5 8 6 12 6 21 23 16 9 4 6 68 6 3 5 3 3 4 4 3 5 8 5 4 6 48 5 4 4 2 3 9 100 8 6 8 7 7 4 2 2 4 18 2 13 5 36 2 3 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 2 2 2 3 3 2 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 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 3 2 2 2 3 2 2 2 2 2 2 3 2 2 3 3 3 5 5 4 10 18 25 13 10 7 4 3 9 57 27 65 2 0 3 3 2 3 3 3 3 9 6 7 4 20 23 20 4 6 10 8 3 3 3 3 2 2 3 2 2 2 3 2 1 2 3 2 2 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 88 88 s 1H | 81 81 d 1H J 121 | 72 70 m 2H | 69 69 d 1H J 35 | 68 67 dd 1H J 21 31 | 62 61 p 1H J 46 | 30 30 d 4H J 44 | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(CO)c2c1C1CCC2C1 | ir: 5 6 3 5 9 17 3 2 2 2 8 18 3 4 5 24 16 3 5 2 4 2 3 6 2 1 2 3 2 0 1 2 1 0 1 1 0 1 0 0 1 1 0 0 0 1 1 1 2 9 3 3 5 2 1 2 1 1 2 3 3 1 2 4 2 2 2 2 2 0 1 1 2 1 1 2 1 3 4 5 2 4 5 5 14 40 31 81 85 25 5 5 1 6 3 6 2 2 1 6 7 1 2 1 2 1 3 11 3 3 8 2 0 5 5 1 2 4 5 3 1 3 1 1 2 4 3 2 2 2 0 2 2 6 8 8 7 3 0 1 0 0 0 1 8 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 2 1 1 1 1 2 5 7 3 3 8 5 5 8 15 23 1 1 1 2 2 2 5 6 14 100 35 6 4 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 1 0 1 0 0 0 1 1 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 48 47 m 2H | 38 37 d 1H J 51 | 37 37 s 3H | 32 31 m 1H | 30 30 p 1H J 37 | 23 22 m 2H | 22 21 ddt 1H J 36 54 125 | 20 18 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(C(C)=O)c1ccc(-c2ccc(Cl)cc2)cc1 | ir: 0 1 2 2 1 1 2 1 1 1 2 3 5 5 2 7 4 6 5 5 18 5 2 1 1 1 1 0 0 1 1 0 1 2 1 2 0 1 1 0 1 4 1 1 5 4 2 0 2 3 9 14 8 22 29 4 3 5 1 3 8 5 1 0 1 3 3 2 11 8 8 2 1 1 2 1 1 1 1 2 6 2 1 1 1 2 4 3 2 19 3 2 1 1 2 3 1 3 3 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 2 2 3 4 5 7 3 2 1 12 12 5 4 4 8 2 1 1 1 1 1 1 1 1 2 2 6 10 26 34 40 12 7 2 3 3 2 3 6 3 1 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 0 1 1 1 1 1 1 1 1 1 2 3 4 2 4 6 7 8 54 100 35 14 4 1 4 3 3 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 m 2H | 75 75 d 4H J 9 | 74 74 m 2H | 56 55 m 1H | 34 34 d 3H J 15 | 22 21 d 3H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccccc1)=NC(C)(CNC(=O)CN(C)C)C2 | ir: 0 4 12 5 4 8 6 4 5 6 9 15 3 7 10 7 5 10 10 4 4 11 8 6 4 6 8 9 3 7 10 9 17 19 20 28 35 36 20 9 10 31 14 0 4 9 7 3 9 7 6 6 3 7 8 2 5 7 3 0 5 5 5 7 19 18 10 14 20 14 5 4 7 4 5 5 10 10 7 2 4 4 2 2 5 5 8 14 7 6 2 13 15 8 1 4 8 7 3 3 17 8 2 3 11 9 2 5 9 4 3 8 16 5 1 4 6 8 4 20 22 30 8 13 12 14 14 9 20 16 8 6 5 3 9 8 9 11 29 16 7 3 22 7 25 41 100 25 20 9 8 5 11 2 2 4 3 1 2 4 7 14 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 0 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 0 2 3 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 4 2 2 4 3 3 3 5 4 3 6 4 11 25 36 34 26 54 28 10 5 3 5 4 3 1 2 4 2 1 2 3 1 2 3 4 5 5 7 9 6 23 25 17 15 19 16 7 2 2 4 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 4 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 75 74 m 6H | 68 67 t 1H J 54 | 67 66 d 1H J 9 | 42 41 q 2H J 63 | 38 37 dd 1H J 54 131 | 35 34 dd 1H J 53 132 | 33 33 s 2H | 32 32 s 2H | 31 30 dd 1H J 8 138 | 29 28 dd 1H J 9 139 | 25 24 s 5H | 15 14 t 3H J 63 | 15 14 s 6H | 13 12 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CCCOc1ccc(C(=O)c2c(Cc3ccccc3)oc3ccc(Br)cc23)cc1 | ir: 3 4 4 7 3 4 3 5 4 3 2 2 3 6 3 2 5 4 1 5 3 3 1 1 1 4 5 2 5 7 2 3 8 5 9 6 7 6 5 6 24 8 18 5 7 3 3 2 2 4 7 5 10 100 48 11 37 9 3 2 3 2 2 2 3 2 7 14 13 17 11 7 4 5 2 2 2 1 3 6 11 6 9 5 8 12 6 13 13 8 4 7 12 2 3 3 2 5 12 7 6 5 8 4 1 2 1 1 2 3 0 19 2 4 3 3 1 6 6 13 9 2 3 3 4 21 13 3 4 8 6 3 2 6 13 26 7 5 6 1 2 7 13 16 38 3 10 3 16 6 21 6 4 4 4 1 2 0 1 1 0 0 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 1 3 2 8 4 3 2 2 3 3 3 7 19 23 26 75 45 24 7 7 2 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 d 1H J 27 | 79 78 m 2H | 76 75 dd 1H J 26 84 | 74 73 d 1H J 85 | 73 72 m 2H | 72 72 m 3H | 71 70 m 2H | 42 41 t 2H J 8 | 40 40 t 2H J 65 | 27 26 m 6H | 19 18 p 2H J 66 | 11 10 t 6H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]oc2c(F)c(F)ccc12 | ir: 6 2 7 4 5 3 1 3 6 2 3 6 9 8 18 4 24 4 3 2 2 3 2 1 2 3 8 71 100 22 46 9 4 2 3 2 2 1 4 22 6 12 6 4 2 2 2 3 2 1 1 5 18 13 41 19 33 5 2 3 1 0 1 2 1 0 2 2 1 14 4 13 1 0 2 3 2 2 3 3 2 4 6 12 6 2 1 1 1 0 1 2 4 4 3 1 0 1 7 3 1 1 2 1 0 1 2 1 2 2 2 1 1 2 2 3 35 22 6 2 1 2 3 1 2 10 40 29 46 6 10 8 1 2 1 2 2 3 5 10 10 17 3 0 0 2 12 2 11 2 2 2 1 3 5 18 48 18 3 48 18 24 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 3 5 5 4 5 16 23 18 8 6 2 2 2 2 3 2 5 4 4 4 5 3 2 5 2 4 2 9 43 75 49 22 8 7 2 3 2 2 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 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 82 s 1H | 79 78 dd 1H J 51 94 | 71 70 ddd 1H J 48 94 102 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(C)(OCC)C(N)=NO | ir: 1 1 3 3 6 4 3 1 0 2 3 2 4 3 3 5 5 7 8 2 2 4 5 10 7 18 20 28 19 12 6 2 2 2 2 3 2 5 3 5 2 3 3 1 2 3 6 3 6 8 14 19 40 59 18 12 10 23 14 5 7 10 10 4 9 8 2 5 3 4 4 4 7 6 6 7 17 5 7 10 11 12 9 15 49 43 7 7 4 2 11 26 17 6 6 6 5 8 8 10 3 3 8 2 2 2 1 1 1 1 1 1 1 3 1 2 2 4 3 4 4 3 3 2 2 2 3 4 10 11 5 2 3 2 1 2 5 12 26 23 7 5 7 4 2 12 30 16 5 2 3 2 2 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 1 1 2 2 2 9 5 1 1 1 3 4 2 3 5 67 100 34 10 3 2 1 2 2 3 3 6 9 24 26 7 4 7 8 3 4 12 33 41 15 3 4 5 1 1 2 3 1 3 1 2 2 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 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: 51 51 s 2H | 37 36 dq 2H J 60 119 | 36 35 dq 2H J 60 119 | 14 14 s 3H | 12 11 t 7H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C=O)ccc2c1oc1ccccc12 | ir: 1 1 3 13 2 2 2 7 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 4 2 1 1 1 1 1 1 2 3 1 1 1 1 2 3 4 4 9 38 75 15 2 2 2 2 3 2 2 6 33 7 4 1 0 1 5 2 1 5 5 1 1 2 4 8 10 2 1 1 1 2 9 2 1 2 3 2 1 2 4 1 1 2 12 6 1 1 1 1 1 3 1 2 7 4 1 2 1 1 2 12 18 12 1 1 1 2 1 1 1 1 1 1 3 6 3 2 1 2 2 3 2 2 1 1 4 17 19 3 1 2 1 1 18 6 16 6 3 6 3 2 1 2 4 6 13 12 2 1 2 1 7 2 2 6 2 1 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 1 1 1 1 1 1 2 2 2 2 3 10 7 3 14 100 35 8 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 m 1H | 79 78 m 2H | 77 76 dd 1H J 15 67 | 75 74 ddd 1H J 13 67 88 | 74 74 td 1H J 15 89 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)NCCCCNc1c(N)cnc2cc(OCc3ccccc3)ccc12 | ir: 3 4 13 11 6 7 9 8 9 10 9 17 5 4 2 3 1 4 5 5 8 5 7 1 3 2 3 2 4 3 3 4 1 3 2 2 2 2 5 2 13 4 6 5 7 2 3 6 9 49 10 4 2 3 2 1 7 6 6 3 2 3 5 1 2 3 5 8 38 13 20 12 8 4 5 3 2 3 5 6 2 2 1 1 1 1 1 7 36 6 2 2 3 11 5 2 2 4 3 1 2 4 5 9 13 10 50 16 5 2 1 2 5 3 1 6 2 3 4 15 8 10 5 3 2 1 2 2 2 3 2 4 5 3 3 11 2 1 0 5 7 22 36 16 6 6 3 2 1 1 2 2 7 7 4 28 14 50 5 1 6 7 2 0 1 1 2 4 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 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 0 0 1 1 0 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 2 0 4 14 15 4 9 14 14 3 3 1 1 3 1 1 1 0 1 2 1 1 2 4 3 11 100 4 26 35 9 16 52 16 4 3 6 3 84 6 2 1 0 0 1 1 0 1 2 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 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 1 0 0 0 0; 1HNMR: 82 82 s 1H | 77 76 d 1H J 89 | 74 74 ddt 2H J 9 15 67 | 74 73 m 2H | 73 73 m 1H | 72 71 d 1H J 20 | 69 69 dd 1H J 22 86 | 66 66 t 1H J 51 | 51 50 t 2H J 8 | 50 50 t 1H J 69 | 46 45 s 2H | 34 33 q 2H J 51 | 30 29 dt 2H J 57 69 | 29 29 s 2H | 17 17 ttd 2H J 8 50 69 | 16 16 ttd 2H J 10 58 70 | 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@H]1CCC21OCCO1 | ir: 7 12 19 26 28 36 15 51 45 26 59 59 10 14 13 16 0 18 9 7 23 11 17 3 3 8 7 4 2 5 5 2 3 6 5 3 4 6 5 2 5 8 5 2 4 10 6 3 4 13 8 5 6 7 5 3 7 7 6 13 19 20 10 10 37 15 29 23 25 42 8 8 8 8 17 3 39 54 46 11 6 7 9 9 20 100 97 20 8 19 5 5 39 27 35 9 9 11 14 36 80 15 3 6 12 13 41 14 34 16 7 34 7 7 7 12 28 9 6 6 8 15 11 32 16 10 5 6 5 4 5 5 8 5 3 5 6 3 3 7 7 4 6 35 5 3 3 4 4 5 3 6 6 3 18 28 5 2 4 5 4 2 3 5 5 2 4 5 3 2 3 5 3 1 4 5 3 2 4 5 3 2 3 5 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 3 2 4 4 2 3 4 4 3 3 4 4 2 3 4 4 2 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 3 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 3 3 5 4 3 3 5 6 3 4 7 10 10 7 13 7 6 8 9 7 28 79 31 6 77 33 10 4 2 4 10 4 30 30 6 3 3 4 5 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 3 4 4 3 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 68 67 d 1H J 6 | 65 64 t 1H J 9 | 63 63 s 1H | 40 39 m 2H | 39 38 m 2H | 39 38 s 3H | 29 28 dddd 1H J 9 52 79 141 | 28 27 dddd 1H J 8 53 79 142 | 23 22 m 1H | 21 20 m 1H | 19 17 m 9H | 16 14 m 3H | 11 10 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1nc(Br)cnc1N1CCNCC1 | ir: 1 1 3 1 0 1 4 2 4 6 48 73 49 19 8 4 3 3 26 16 3 2 2 1 1 1 2 1 1 2 3 1 1 1 1 1 1 2 1 1 3 3 1 1 4 9 3 2 2 2 4 7 25 100 100 23 7 2 6 7 19 13 4 6 2 3 2 4 54 11 4 3 5 2 2 1 1 1 1 1 1 1 6 68 45 19 10 29 36 26 15 2 2 3 7 9 11 8 25 16 7 5 1 3 5 3 3 5 35 54 79 33 8 10 20 35 19 6 1 2 6 2 1 4 6 11 15 31 19 23 10 3 5 29 27 1 1 1 1 1 1 1 2 8 3 4 4 2 1 1 1 1 1 1 3 15 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 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 2 1 0 1 3 5 2 3 2 1 0 1 1 1 1 6 3 1 1 1 2 1 0 1 1 1 0 1 1 1 0 2 4 8 14 3 5 29 55 2 0 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 82 82 s 1H | 37 36 m 4H | 29 29 m 4H | 20 19 p 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN2C(=O)CN(Cc3ccc(C=O)s3)S2(=O)=O)c(OC)c1 | ir: 12 7 14 5 7 10 7 4 1 3 5 4 7 11 9 5 3 4 4 5 3 3 5 23 11 7 3 3 3 4 5 3 3 2 4 4 9 5 3 4 7 9 6 18 14 15 13 3 2 3 3 4 3 5 10 14 14 3 10 49 40 16 15 10 20 28 19 29 15 25 9 7 3 4 3 3 2 5 15 9 20 8 13 37 27 15 31 91 41 88 28 8 8 19 18 8 13 58 5 6 11 6 1 4 12 15 4 3 3 3 0 4 37 10 4 4 3 21 6 8 22 7 10 8 7 4 2 8 7 8 10 6 2 2 1 2 2 1 1 2 2 1 3 5 3 1 1 9 62 57 20 7 3 12 10 11 28 12 2 2 2 3 11 8 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 3 2 2 2 2 2 2 4 2 2 3 3 3 4 5 15 9 25 100 48 32 24 10 7 8 3 2 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 99 s 1H | 75 75 d 1H J 71 | 71 71 m 2H | 66 65 dd 1H J 23 87 | 65 64 d 1H J 23 | 52 52 d 2H J 10 | 44 43 d 2H J 7 | 43 42 s 2H | 38 38 d 6H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)cc(C(=O)CC(=O)c2ccc(O)cc2O)c1 | ir: 3 1 2 3 1 1 1 2 2 2 3 3 4 5 2 1 2 4 0 6 4 4 5 4 12 17 20 18 31 62 57 24 10 6 2 3 1 4 6 11 2 2 1 3 9 7 2 2 1 1 3 3 6 9 4 3 10 1 2 3 1 2 3 4 11 11 42 59 18 7 16 6 4 3 1 3 3 2 2 2 61 100 12 8 12 11 2 1 3 5 10 14 7 2 2 1 0 1 2 4 2 9 10 14 11 5 5 4 6 9 7 2 1 3 2 1 2 2 1 2 2 1 6 6 28 6 4 6 16 5 1 1 1 0 1 1 1 0 1 1 1 2 4 31 31 22 25 2 1 1 1 2 14 38 15 2 1 1 1 1 1 5 17 12 1 2 0 0 1 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 2 4 1 1 2 1 2 2 5 9 6 7 36 42 10 24 41 65 94 30 45 21 5 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 99 98 s 1H | 77 77 d 1H J 90 | 71 71 d 2H J 24 | 67 66 t 1H J 23 | 65 64 dd 1H J 20 90 | 64 63 d 1H J 21 | 42 42 s 2H | 38 38 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnn(C2CCCC2)c1Cl | ir: 9 7 7 7 7 9 8 7 7 7 8 12 8 7 6 7 9 15 11 8 8 7 6 7 7 6 7 7 7 7 13 100 14 7 7 7 8 8 7 6 6 7 6 7 7 6 7 7 9 7 6 6 7 6 8 7 6 6 6 10 8 7 7 9 8 8 6 7 7 7 7 7 7 8 8 7 7 8 7 6 6 6 6 6 6 6 6 6 6 7 11 18 11 12 8 8 7 8 8 7 7 6 6 6 7 7 7 7 9 10 10 14 14 13 12 11 14 10 7 8 7 8 7 8 7 7 7 7 7 13 8 9 12 11 9 7 8 7 7 6 6 7 7 6 10 8 8 7 33 28 9 5 6 8 8 0 50 10 5 8 6 5 6 7 6 5 6 7 6 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 6 6 7 7 7 10 11 8 7 8 11 7 8 9 13 7 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6; 1HNMR: 79 78 s 1H | 48 47 p 1H J 27 | 43 43 q 2H J 64 | 22 21 m 2H | 19 18 m 4H | 18 17 m 2H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cc(Oc2ncc(F)cc2C(=O)NC2CCN(C(C)=O)CC2)ccc1C | ir: 3 4 2 7 8 4 13 5 1 2 2 2 2 2 1 1 3 2 1 3 2 4 3 4 5 4 8 23 5 5 5 3 2 4 1 2 2 5 5 3 3 2 5 2 6 6 19 27 4 4 4 1 1 10 7 3 3 7 2 3 2 2 2 3 3 5 10 8 8 8 7 4 1 2 1 4 3 1 1 1 1 8 3 0 2 5 4 2 3 3 0 2 2 11 3 2 1 0 1 1 1 3 5 4 2 3 5 6 8 14 6 9 1 2 3 4 6 7 4 1 2 4 6 6 2 3 7 6 5 3 2 6 78 13 4 6 4 2 1 5 14 10 1 4 5 4 18 83 26 17 10 33 5 5 2 100 1 2 1 0 4 5 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 2 2 2 2 1 2 2 2 5 5 7 18 8 8 17 12 5 1 1 1 1 0 0 0 1 0 0 1 0 0 1 1 3 6 3 3 4 2 14 18 19 5 3 2 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 dd 1H J 18 121 | 81 80 dd 1H J 17 140 | 71 70 m 2H | 70 69 m 2H | 39 38 dp 1H J 45 78 | 37 36 ddd 2H J 58 85 128 | 35 34 ddd 2H J 58 85 128 | 25 25 s 2H | 24 23 d 3H J 9 | 22 21 m 2H | 21 21 s 3H | 19 18 dddd 2H J 45 58 86 131 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSC(C)/C=C/N1CCCC1 | ir: 1 22 6 4 0 2 3 2 1 2 3 2 2 2 3 1 1 2 4 1 1 2 3 1 1 2 2 1 1 4 3 2 1 17 12 2 1 2 2 1 1 3 3 2 6 7 2 2 3 3 2 1 2 2 1 3 3 4 10 8 8 4 6 34 4 3 3 2 32 8 3 5 8 8 32 7 6 11 67 9 4 3 3 3 3 4 21 5 100 7 3 11 7 6 5 4 9 25 20 4 2 8 4 11 6 25 28 25 35 6 5 30 14 9 2 7 5 8 4 6 10 10 9 4 10 38 23 50 5 3 4 7 21 26 4 5 6 5 2 3 3 1 1 2 3 1 1 3 2 0 1 3 2 1 1 3 2 0 1 3 2 0 1 4 3 36 3 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 3 1 2 3 3 1 1 3 3 1 2 4 3 2 5 7 4 6 7 6 7 5 15 25 10 23 83 7 9 32 25 4 4 2 2 3 2 1 3 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3; 1HNMR: 61 61 dp 1H J 10 153 | 56 55 ddq 1H J 10 62 152 | 34 33 dtdd 1H J 13 47 61 75 | 33 32 dtd 4H J 11 24 46 | 21 21 d 3H J 15 | 20 18 m 4H | 13 13 dd 3H J 9 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2ccccn2c1 | ir: 4 4 10 13 18 14 7 3 5 3 1 3 5 2 2 3 4 2 4 6 5 16 7 6 4 3 11 64 21 56 3 5 4 2 2 4 6 1 3 5 4 0 3 71 70 92 27 0 5 4 3 3 3 3 4 4 4 3 4 4 4 2 5 7 3 8 11 45 8 12 4 4 5 8 17 18 25 5 5 4 4 5 6 5 3 4 8 7 3 3 4 4 3 2 4 6 26 13 11 6 18 32 13 6 3 3 4 2 3 4 9 44 20 9 8 9 6 24 8 3 3 3 3 3 6 12 66 8 16 9 4 8 7 32 18 36 5 5 4 3 3 4 44 14 5 3 79 64 78 40 100 10 2 5 4 2 2 10 36 15 4 4 5 2 5 4 3 1 2 4 3 1 2 3 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 4 3 3 7 7 13 11 8 16 55 89 76 54 46 14 8 7 4 3 3 4 2 2 4 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 90 89 dd 1H J 15 72 | 83 83 d 1H J 18 | 75 74 dd 1H J 15 79 | 69 68 td 1H J 15 68 | 69 68 m 2H | 44 43 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. |
C[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CN(C(=O)C2CCOCC2)CC3)C1 | ir: 5 4 3 6 2 8 3 4 1 4 15 5 6 9 5 8 12 8 8 7 11 4 6 8 19 7 8 3 4 3 15 16 11 24 7 3 2 4 5 9 5 5 2 2 3 4 2 7 4 6 13 4 19 17 7 5 9 0 6 13 8 13 4 7 9 24 13 24 40 12 5 4 11 13 24 10 10 5 5 4 3 5 30 4 4 6 12 26 33 20 31 11 42 17 9 18 33 23 8 7 4 7 12 18 29 23 20 5 8 7 3 11 48 19 20 12 11 25 26 11 7 6 4 9 30 14 8 10 4 14 11 11 6 11 7 8 5 3 3 12 9 12 6 33 9 8 25 100 26 9 10 29 7 2 13 6 3 3 2 2 1 2 2 3 11 3 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 2 2 2 1 2 2 2 2 2 4 7 4 6 7 10 12 15 11 9 10 6 12 11 64 20 23 25 21 11 2 3 3 3 2 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 70 69 dt 1H J 9 86 | 67 67 m 2H | 45 45 d 2H J 9 | 38 37 ddd 2H J 37 64 112 | 37 37 m 2H | 36 33 m 6H | 31 31 dddd 1H J 20 29 42 71 | 29 29 m 2H | 29 28 m 2H | 27 26 m 2H | 21 20 dddd 1H J 30 50 69 116 | 20 19 dtd 2H J 37 66 134 | 19 17 m 5H | 17 15 m 2H | 11 11 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cncc(-c2cccc3[nH]ccc23)c1 | ir: 3 5 6 3 2 3 6 4 3 4 4 5 3 4 5 4 4 6 10 4 3 54 38 100 33 0 0 5 6 4 4 4 4 3 5 17 5 2 2 5 4 3 11 4 4 2 3 18 10 3 3 4 4 3 5 5 3 2 3 5 3 2 3 3 3 3 3 4 4 3 3 4 3 2 3 5 2 29 55 8 9 5 4 4 6 6 4 4 4 7 3 3 3 3 4 6 2 5 6 3 3 3 3 3 2 3 4 5 4 6 4 4 3 6 25 7 7 5 15 5 4 6 4 5 9 8 6 3 2 3 3 7 3 3 3 3 3 3 5 4 7 7 11 5 20 20 5 6 4 3 3 4 4 6 8 9 3 3 3 15 11 5 6 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 4 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 4 3 3 10 29 21 5 6 7 11 2 3 5 54 100 25 4 3 3 3 3 3 3 3 3 3 3 3 3 7 7 9 5 3 3 5 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 93 93 d 1H J 66 | 90 90 t 1H J 16 | 90 90 t 1H J 17 | 85 85 t 1H J 16 | 78 78 dd 1H J 15 74 | 74 74 m 1H | 74 73 t 1H J 78 | 73 72 dd 1H J 38 66 | 69 68 d 1H J 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Cc1ccc([C@@H]2CC[C@]3(COC(=O)N3)C2)cc1 | ir: 6 5 4 4 2 5 10 8 12 22 13 8 15 14 28 16 22 17 43 20 14 10 8 8 3 7 7 4 5 5 3 2 2 3 3 1 2 5 6 2 2 3 2 1 4 6 5 3 5 6 8 16 10 9 7 6 18 32 7 3 3 6 3 1 3 4 2 1 3 8 2 1 3 3 2 2 3 3 1 1 6 11 5 2 3 3 2 3 4 5 3 5 8 6 3 16 5 3 9 3 7 3 2 2 5 7 13 17 7 4 0 4 5 5 5 11 20 19 15 12 13 6 5 14 11 10 6 14 4 11 8 9 10 11 14 13 7 1 1 4 3 2 2 11 74 15 2 7 22 17 6 10 12 9 20 100 22 5 3 3 2 2 2 3 2 1 1 2 1 0 2 3 1 0 1 3 1 0 2 2 1 1 2 2 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 2 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 2 2 3 4 5 5 5 5 3 9 5 3 3 3 12 6 26 28 18 41 27 23 7 4 5 3 4 3 1 3 3 1 2 2 3 2 2 3 2 1 3 6 12 51 66 72 36 4 5 5 4 2 1 3 2 2 2 3 2 1 1 3 2 1 1 3 2 1 1 2 2 0 1 3 1 0 1 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2; 1HNMR: 73 72 dt 2H J 9 85 | 72 71 m 2H | 68 68 s 1H | 45 44 d 1H J 115 | 42 42 d 1H J 114 | 36 36 d 2H J 9 | 31 30 ddddd 1H J 19 42 52 61 70 | 22 21 m 1H | 21 20 m 2H | 20 17 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC1COc2cc(O)c(C)cc21 | ir: 6 2 5 3 6 4 6 4 2 4 3 1 3 2 3 2 2 1 1 3 3 2 10 10 2 2 2 1 1 5 2 1 0 5 27 12 3 0 4 1 1 1 1 1 1 1 1 3 2 1 1 3 2 2 2 3 1 0 1 2 1 0 5 6 5 7 28 17 7 7 14 14 5 1 2 3 3 1 2 8 74 100 46 21 6 5 2 0 8 12 3 3 4 17 2 6 4 4 8 2 7 2 2 4 3 5 11 21 7 2 4 6 3 2 3 3 2 6 8 8 16 19 9 5 2 2 2 2 1 2 6 6 3 7 1 4 1 1 2 2 19 9 4 33 46 6 3 4 11 2 1 1 13 9 2 1 1 0 0 0 1 1 6 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 1 1 1 5 5 2 2 2 2 3 3 8 4 12 17 12 6 19 18 2 1 2 2 1 4 46 20 5 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 s 1H | 71 70 d 1H J 9 | 65 65 s 1H | 44 44 dd 1H J 43 113 | 42 41 dd 1H J 44 114 | 37 37 m 1H | 36 35 s 3H | 29 29 dd 1H J 75 167 | 27 26 dd 1H J 75 165 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nc2ccc(C(=O)O)cc2[nH]1 | ir: 4 3 3 15 18 6 2 5 6 4 2 4 5 10 21 11 11 7 8 15 24 100 88 36 27 21 9 16 15 19 7 6 6 5 3 4 8 5 3 4 3 5 2 5 2 2 4 9 3 3 3 7 5 1 10 22 8 2 4 10 7 1 2 7 6 9 13 13 4 5 3 6 3 4 4 45 35 7 42 84 41 5 5 3 3 3 12 9 2 3 3 3 2 3 3 3 2 13 8 3 2 3 4 3 2 4 3 9 30 7 9 4 3 3 7 39 12 7 8 5 3 6 5 11 15 20 11 5 1 3 3 2 1 5 5 9 12 46 73 17 6 3 6 13 27 50 26 6 1 35 44 5 20 10 5 11 2 4 3 0 2 4 2 0 4 6 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 4 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 2 5 5 4 3 2 3 3 1 4 11 12 4 14 18 13 11 8 7 3 1 4 5 29 91 7 3 2 2 3 3 2 2 3 3 4 4 8 6 17 34 24 8 10 7 5 4 2 2 4 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 80 80 d 1H J 20 | 80 80 dd 1H J 22 82 | 78 77 d 1H J 82 | 27 26 t 2H J 84 | 18 17 m 2H | 17 16 m 2H | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1[nH]c2cnccc2c1-c1ccc(NC(=O)Nc2ccc(OC(F)F)cc2)cc1 | ir: 6 9 5 4 2 2 3 1 2 2 3 3 3 8 9 5 27 3 4 4 2 4 2 10 6 3 5 2 2 4 3 100 21 5 2 3 5 2 4 5 16 38 43 20 13 17 10 16 5 5 4 3 7 10 19 31 8 4 6 14 41 18 6 1 3 3 2 2 1 22 6 1 10 13 11 15 6 4 3 1 1 1 1 1 0 1 5 3 7 4 8 5 2 2 1 1 1 2 1 2 3 2 2 4 13 7 2 2 1 4 4 11 6 2 1 1 1 1 1 2 9 2 2 2 3 2 2 2 18 11 5 2 0 1 1 2 0 1 1 2 4 2 2 3 8 20 5 1 1 20 27 14 40 15 25 87 17 9 3 47 3 0 4 13 13 2 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 0 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 0 1 1 1 0 0 0 1 0 0 0 0 1 1 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 1 2 2 4 3 30 36 24 13 4 2 2 2 3 2 1 1 1 1 2 1 2 1 7 5 2 2 3 4 10 36 31 14 28 6 4 13 73 2 2 2 2 1 3 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 90 90 d 1H J 14 | 87 87 d 1H J 43 | 87 86 m 2H | 84 84 s 1H | 77 76 m 5H | 76 75 m 2H | 71 71 s 2H | 71 70 m 2H | 66 66 s 0H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CC(=O)NN=C1c1ccc2[nH]c(CCCN)nc2c1 | ir: 1 2 5 2 4 5 6 7 4 6 5 4 1 5 3 2 3 7 3 3 3 9 6 6 15 11 12 9 16 20 27 18 5 7 18 1 3 4 4 2 2 4 3 1 7 10 11 3 4 6 9 12 30 38 27 9 7 5 8 12 22 9 6 5 3 3 4 7 5 4 6 12 7 14 34 26 9 8 5 2 6 32 15 5 4 3 1 1 3 2 0 6 4 4 2 5 2 8 2 1 5 4 4 3 7 10 22 14 6 4 3 2 5 6 4 2 6 4 6 7 14 6 5 8 6 12 2 6 7 7 12 17 34 24 25 19 24 16 14 3 4 4 4 8 17 20 9 2 2 1 1 2 3 5 10 10 7 3 100 3 3 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 3 4 3 3 2 1 2 2 4 4 24 13 8 14 20 14 5 2 2 2 1 2 2 3 3 3 6 8 12 18 9 5 7 3 7 51 40 51 56 48 29 22 13 4 2 2 4 2 2 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 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; 1HNMR: 94 93 s 1H | 79 79 d 1H J 21 | 77 76 d 1H J 74 | 76 75 dd 1H J 21 74 | 34 33 h 1H J 65 | 30 29 m 2H | 28 27 t 2H J 77 | 27 26 dd 1H J 67 151 | 23 22 dd 1H J 67 151 | 20 19 tt 2H J 57 77 | 13 12 t 2H J 63 | 11 11 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1cc(OC(F)(F)F)ccc1Br | ir: 3 4 0 4 26 9 7 2 5 2 2 2 1 3 2 8 2 8 3 2 3 1 1 1 1 1 1 1 3 3 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 42 7 40 14 3 2 4 11 4 2 1 14 17 24 27 21 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 3 7 7 21 12 7 7 14 47 23 18 100 21 6 3 2 2 3 11 8 2 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 3 5 11 3 1 1 1 1 2 2 6 25 11 5 29 6 13 13 2 2 2 1 2 12 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 3 6 11 76 62 60 29 5 5 2 3 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 1 1 1; 1HNMR: 75 75 dd 1H J 47 95 | 70 69 dd 1H J 21 73 | 69 69 dd 1H J 20 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CC(=O)N(C)C)Cc1ccc(N)cc1 | ir: 16 10 2 14 14 4 6 5 7 3 2 1 3 2 1 2 3 2 1 2 3 21 7 6 10 4 2 2 2 1 1 3 3 2 3 2 2 3 6 2 1 2 6 3 2 2 7 5 3 4 6 30 5 0 8 4 28 14 4 4 2 1 1 2 1 0 4 4 1 8 1 1 2 1 1 2 4 11 7 4 3 3 2 2 3 12 4 6 11 9 2 2 2 2 2 2 1 7 4 2 2 1 1 1 3 1 8 2 2 2 5 2 1 2 1 1 1 1 2 2 7 5 5 2 2 1 5 1 2 4 2 5 2 1 1 1 1 2 5 4 2 1 1 1 2 1 10 42 1 2 3 1 9 4 12 81 52 15 4 1 1 1 7 24 3 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 3 3 6 8 4 12 35 7 2 3 3 1 1 1 2 1 1 1 1 1 1 1 1 3 50 56 3 1 1 1 0 1 2 2 0 13 100 46 13 2 5 2 1 0 1 3 2 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 1 3 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 71 dt 2H J 8 79 | 66 66 m 2H | 45 44 s 2H | 37 36 d 2H J 9 | 34 34 s 2H | 29 29 s 6H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(-c2cc(F)cc(F)c2)cc(C(=O)Nc2ccn(CC#N)n2)n1 | ir: 2 1 1 1 1 1 2 3 8 5 2 5 2 2 3 2 1 1 1 1 1 3 5 3 2 2 1 3 4 1 2 3 2 1 2 1 1 1 1 1 1 1 1 1 1 5 1 1 2 3 3 3 5 11 42 75 41 6 9 3 2 1 5 13 26 9 17 10 3 4 3 5 3 2 1 1 1 1 1 1 7 3 2 1 3 5 3 2 1 1 1 1 1 1 2 2 4 2 3 1 1 1 1 1 1 1 1 1 1 2 6 9 2 1 1 1 1 1 2 5 2 2 2 1 1 2 2 2 6 3 5 3 2 2 1 2 1 1 2 26 9 1 1 1 1 1 1 3 5 8 33 6 16 8 8 0 100 6 23 14 3 2 1 2 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 3 7 15 13 15 11 8 8 5 5 2 1 1 1 1 1 1 1 1 1 1 3 2 2 2 3 4 24 24 8 8 5 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; 1HNMR: 96 96 s 1H | 82 82 d 1H J 22 | 76 75 m 2H | 71 71 ddd 2H J 10 22 116 | 69 68 tt 1H J 22 121 | 63 63 d 1H J 31 | 49 48 d 2H J 7 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3C(=O)O)cn2)cc1 | ir: 1 4 5 4 7 3 1 1 2 1 3 3 4 3 3 8 4 5 9 2 4 27 47 32 18 5 4 9 5 6 10 7 11 7 6 3 3 6 11 4 2 1 1 1 1 1 1 1 1 2 2 4 38 61 27 6 3 4 5 2 1 1 1 2 2 4 6 2 6 20 5 3 2 3 3 6 14 13 100 9 3 6 3 1 1 1 2 4 5 5 2 4 3 1 1 1 1 1 2 1 2 3 8 3 2 2 1 1 0 1 1 1 1 2 3 2 2 7 8 6 4 5 13 6 5 3 2 2 1 3 3 2 1 4 3 2 33 6 3 1 2 1 1 7 24 4 4 11 5 2 9 5 7 9 3 6 26 3 1 0 1 13 1 10 10 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 0 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 1 2 1 1 2 3 4 17 8 24 26 16 8 5 1 2 3 1 1 94 53 16 5 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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; 1HNMR: 91 91 d 1H J 18 | 80 79 m 4H | 74 73 dq 2H J 9 83 | 42 41 q 2H J 66 | 36 36 t 2H J 9 | 25 25 s 2H | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(NC(=O)OC)C(=O)c1nc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl | ir: 12 3 7 11 6 3 2 3 1 3 2 2 2 6 5 2 3 5 8 3 2 2 3 2 2 2 2 3 4 5 10 6 2 7 20 13 17 62 12 5 10 4 5 2 27 37 11 17 16 12 4 4 2 2 2 1 1 6 2 7 2 3 9 1 8 3 2 1 2 3 10 14 3 5 9 7 2 2 2 4 2 4 14 2 1 1 1 1 1 2 1 14 4 2 1 1 3 4 12 5 6 2 2 4 10 7 2 2 2 3 11 2 1 4 4 3 2 2 5 30 5 3 1 4 7 2 1 2 9 10 4 3 3 5 9 14 15 8 12 100 7 7 8 13 9 16 19 16 10 18 11 14 3 5 23 33 3 0 1 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 5 9 6 7 53 25 14 6 2 1 2 1 1 2 2 1 1 1 2 3 1 2 3 3 2 5 5 7 53 90 19 3 3 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 86 85 dd 1H J 21 36 | 84 84 s 1H | 78 78 dd 1H J 20 71 | 75 75 s 1H | 74 73 dd 1H J 35 71 | 72 72 s 1H | 38 37 q 2H J 73 | 36 35 s 3H | 25 25 s 3H | 13 12 t 4H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(-c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)cn1 | ir: 1 3 2 4 6 6 3 3 1 5 3 2 2 1 2 2 1 2 3 8 6 3 5 3 6 4 5 4 12 6 7 11 6 5 5 3 6 5 4 3 4 10 3 2 3 3 2 1 2 1 1 1 1 5 20 21 3 1 1 1 2 1 1 1 2 2 2 2 1 4 4 4 2 1 1 2 3 2 1 1 1 1 1 1 2 0 1 1 2 2 3 1 1 1 1 0 1 1 2 2 1 1 0 0 1 1 1 1 1 1 1 2 2 1 2 2 2 3 2 1 1 0 2 3 3 4 4 3 14 3 17 4 6 17 6 1 1 8 2 3 4 9 6 17 29 13 18 13 1 8 65 9 9 2 1 2 1 0 1 1 2 5 10 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 1 0 0 1 1 0 1 1 1 2 5 3 5 11 8 3 3 1 1 1 1 1 1 1 0 0 1 1 2 1 5 4 12 5 2 3 1 1 0 1 1 1 1 1 100 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 95 d 1H J 19 | 84 84 dd 1H J 19 83 | 80 80 d 1H J 83 | 74 73 m 5H | 71 70 tt 1H J 16 75 | 68 68 s 2H | 35 35 s 3H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)nc(OC(C(=O)O)C(OCCN)(c2ccccc2)c2ccccc2)n1 | ir: 4 2 2 3 1 2 5 4 2 2 2 3 9 11 8 6 4 6 11 4 28 100 8 2 4 4 2 3 3 1 4 5 8 14 5 4 18 3 2 6 17 9 6 3 2 0 1 2 2 1 1 3 1 0 1 2 1 0 1 3 2 2 18 14 4 5 3 8 9 11 15 8 7 9 20 44 19 28 28 12 9 5 4 3 6 3 8 17 2 1 1 1 2 1 1 1 1 6 2 1 1 1 2 1 2 1 2 2 1 1 2 3 2 7 2 9 12 6 4 3 16 8 12 6 7 4 6 3 5 4 6 6 11 22 7 43 9 4 3 2 2 2 4 55 26 41 6 1 1 1 1 1 2 8 1 2 5 14 3 1 2 2 1 1 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 2 2 2 5 2 4 9 11 38 38 5 3 3 2 1 2 2 9 13 7 4 4 6 7 14 10 8 5 4 4 39 18 7 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 95 95 s 1H | 74 73 m 9H | 73 72 m 2H | 67 66 m 1H | 57 57 s 1H | 38 36 qt 2H J 36 126 | 30 29 tt 2H J 36 66 | 24 24 s 5H | 19 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N=C(NO)c1cccc(-c2cnn(-c3cccnc3)c2)n1 | ir: 9 8 5 7 6 7 8 9 3 19 29 23 17 12 5 8 9 9 6 9 11 7 7 6 8 7 4 11 7 7 3 8 6 5 13 13 6 2 4 4 7 3 5 3 4 5 6 22 15 2 5 2 4 2 2 5 3 2 3 2 3 4 8 9 9 7 3 3 2 7 5 4 2 2 3 6 7 10 9 12 5 5 8 5 3 4 2 4 3 2 3 11 16 6 34 55 36 7 8 8 12 8 6 3 0 1 2 1 0 1 3 3 12 2 6 2 0 2 5 1 1 3 6 11 1 3 2 10 8 7 4 4 4 7 5 12 3 7 2 4 5 3 5 11 6 3 4 4 6 7 5 3 3 3 7 2 2 3 6 5 12 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 2 1 1 1 2 2 3 7 33 15 3 12 10 7 4 28 100 35 16 2 3 2 3 3 9 63 3 3 3 1 3 7 12 23 28 4 2 2 2 2 1 2 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 90 89 m 2H | 88 88 s 1H | 85 84 ddd 1H J 14 21 35 | 83 83 s 1H | 82 82 s 1H | 79 78 dt 1H J 20 71 | 78 78 dd 1H J 15 75 | 78 78 t 1H J 74 | 77 77 dd 1H J 15 73 | 75 75 dd 1H J 37 72 | 72 72 d 1H J 27 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1=CN(C(=O)c2ccccc2)CCc2c1[nH]c1cc(F)ccc21 | ir: 13 6 9 2 0 4 8 3 3 4 2 14 3 10 2 2 1 3 8 6 1 2 4 2 2 2 4 7 12 4 17 12 12 6 7 12 15 19 16 16 10 15 48 50 14 6 3 5 2 3 2 0 2 9 28 14 6 2 2 2 2 7 5 1 2 7 9 16 18 24 4 2 6 4 2 3 7 6 3 2 2 2 1 11 6 4 2 2 7 2 1 3 6 5 3 3 4 2 1 2 4 2 1 7 3 1 2 7 10 10 5 3 7 7 8 7 5 10 21 4 12 9 8 10 13 18 43 11 3 5 10 11 19 8 17 15 8 3 5 3 3 12 18 13 47 13 32 22 9 6 5 5 3 3 1 2 2 13 79 10 7 1 2 22 2 0 2 3 2 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 2 3 3 3 3 2 1 3 4 4 6 6 11 29 100 44 20 7 3 2 5 3 2 2 4 1 1 2 2 1 1 1 2 1 1 1 3 3 4 9 7 15 35 16 2 2 2 2 1 1 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 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 84 s 1H | 84 83 t 1H J 9 | 78 78 m 2H | 77 77 dd 1H J 49 83 | 75 75 m 3H | 71 70 m 2H | 43 42 m 4H | 31 30 t 2H J 67 | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 | ir: 1 1 0 1 2 1 1 3 5 3 2 4 13 1 0 3 4 1 4 3 13 100 31 3 3 7 2 1 1 11 4 6 1 3 4 1 2 1 1 1 2 14 9 5 5 3 3 1 6 1 1 4 6 3 1 5 1 1 1 1 1 1 2 1 1 2 2 4 2 3 5 3 2 1 4 4 3 16 23 11 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 9 13 1 1 1 1 2 3 8 7 10 2 1 3 5 9 19 5 2 1 3 2 2 2 2 6 2 2 6 11 2 7 1 2 2 2 3 12 3 1 1 1 1 1 1 1 1 7 12 4 2 1 1 1 1 1 1 4 8 2 1 1 1 1 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 2 2 11 5 6 2 1 1 1 1 2 23 29 8 2 1 1 1 1 2 3 14 7 5 2 2 3 3 6 9 6 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 83 82 s 1H | 75 74 m 1H | 74 73 m 1H | 72 71 m 2H | 50 49 dd 1H J 72 80 | 45 44 ddddt 1H J 15 29 42 60 74 | 38 37 m 1H | 34 33 dd 1H J 42 158 | 31 30 dd 1H J 68 158 | 21 20 dqd 1H J 46 69 123 | 18 17 dqd 1H J 46 69 123 | 11 10 td 3H J 16 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(OC2CCCCO2)cc(C=O)c(O)c1C | ir: 2 2 2 2 2 2 2 2 2 3 2 2 2 2 5 2 5 3 11 4 13 5 6 10 8 6 8 18 33 44 14 8 6 3 3 2 2 5 7 6 7 4 2 2 2 1 2 6 3 2 2 3 3 2 1 4 4 1 3 11 8 53 8 10 7 8 2 0 5 8 5 13 4 5 8 1 5 5 3 3 11 10 9 7 2 2 1 1 3 2 1 3 12 49 8 4 3 2 1 1 3 3 25 27 7 6 4 13 6 4 2 5 8 6 2 4 4 3 2 3 3 2 1 3 3 2 2 2 2 4 2 2 2 2 2 3 5 3 3 3 6 4 1 2 2 2 2 2 8 5 18 3 3 12 4 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 2 1 2 2 2 2 2 4 3 1 3 5 4 6 7 6 3 6 6 15 21 53 100 12 4 5 1 0 2 3 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 71 s 1H | 54 54 t 1H J 36 | 39 39 ddd 1H J 37 60 111 | 37 36 ddd 1H J 37 60 111 | 22 21 d 7H J 64 | 21 20 m 1H | 19 17 m 3H | 17 16 m 2H | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)Oc1ccc(Oc2cnc3ccccc3n2)cc1 | ir: 5 5 2 10 21 7 4 7 11 6 3 10 2 5 6 5 9 24 6 5 3 1 1 1 1 1 7 10 3 2 6 3 3 2 2 4 5 4 3 7 3 1 10 19 47 13 2 5 2 1 3 2 14 33 79 69 33 40 14 12 2 2 5 18 8 3 2 7 11 11 20 3 10 6 10 23 17 4 13 6 5 1 3 6 19 2 4 8 7 1 7 13 59 7 6 5 6 6 8 5 12 1 2 1 4 18 3 3 1 2 5 4 3 4 8 17 4 6 4 3 2 3 4 17 12 6 8 3 3 3 2 2 2 3 4 22 3 2 2 1 2 9 7 11 19 12 23 100 49 21 14 6 11 3 3 14 6 1 1 1 1 0 1 5 1 0 1 1 1 0 1 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 2 1 1 1 1 1 1 1 2 3 4 6 4 6 14 10 23 46 38 18 18 3 3 3 2 1 1 1 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 81 81 s 1H | 80 80 dd 1H J 15 83 | 78 78 dd 1H J 14 83 | 77 76 td 1H J 14 84 | 76 75 m 1H | 70 70 m 2H | 69 69 m 2H | 49 49 q 1H J 62 | 38 37 s 3H | 15 15 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC1NC(=O)c2ccccc21 | ir: 2 5 0 2 4 2 1 2 4 6 9 17 21 13 11 3 3 6 6 4 14 31 17 13 12 8 11 6 7 4 11 19 8 2 1 3 2 9 15 19 8 7 3 11 4 1 1 3 3 1 1 2 1 1 1 3 1 0 1 1 1 1 1 2 1 0 2 1 2 1 2 1 2 4 4 4 12 13 64 40 8 6 7 3 2 2 3 5 5 5 2 2 1 1 2 2 2 4 3 7 1 3 4 2 1 1 2 1 2 5 11 12 0 1 6 5 3 3 4 3 5 5 3 2 3 8 3 7 1 2 4 2 1 3 2 1 1 7 4 2 9 13 37 21 18 6 4 1 2 12 5 0 1 17 11 3 20 36 8 13 6 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 0 0 1 1 0 0 1 1 0 0 1 2 2 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 1 1 1 1 1 1 1 1 0 1 3 1 1 1 3 2 2 2 5 7 4 7 100 23 3 2 2 1 1 2 3 19 24 12 1 1 0 1 1 1 1 2 2 7 11 14 15 18 13 5 4 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 82 81 d 1H J 70 | 78 78 m 1H | 74 73 m 2H | 71 70 m 1H | 52 51 q 1H J 65 | 30 29 dd 1H J 63 169 | 28 27 dd 1H J 63 169 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CC=CCCC(=O)OC[C@@H]2CCCN2C1=O | ir: 6 5 3 11 17 9 2 9 2 2 6 15 6 3 3 2 4 10 8 5 10 4 4 10 12 10 7 4 4 2 4 5 13 55 92 18 9 18 6 7 7 17 7 4 3 2 2 4 3 8 7 2 4 6 12 6 3 6 11 15 7 4 3 3 3 11 2 15 4 5 2 2 3 5 6 2 2 3 4 5 4 4 2 2 2 2 2 2 2 3 0 10 15 4 5 3 3 5 5 8 6 7 10 23 40 15 22 10 12 12 15 10 9 10 33 50 42 17 8 27 21 7 13 8 12 24 18 18 21 11 28 20 10 8 16 15 15 4 5 9 12 13 27 61 21 3 12 100 3 5 2 3 2 2 2 2 2 13 4 2 1 2 2 2 2 2 2 2 2 2 1 2 2 1 2 1 1 1 2 1 2 2 1 2 2 1 2 1 1 1 2 2 2 1 2 2 1 2 1 1 2 2 2 2 2 1 2 2 1 1 2 2 2 2 1 2 1 1 2 2 2 2 2 2 1 1 2 2 2 1 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 2 2 2 1 1 2 2 2 2 2 1 2 2 2 3 2 3 3 16 12 14 9 5 5 8 15 22 41 40 9 35 13 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 56 55 dddt 1H J 13 40 63 102 | 55 54 dtq 1H J 16 68 101 | 45 45 dd 1H J 53 108 | 43 42 dd 1H J 53 108 | 40 39 m 1H | 37 36 dddd 1H J 18 35 54 116 | 36 35 m 1H | 28 26 hd 1H J 18 77 | 24 24 m 2H | 24 23 m 1H | 24 23 m 1H | 23 22 m 1H | 21 17 m 5H | 11 11 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)c1 | ir: 6 5 5 6 9 6 16 6 6 8 8 16 7 9 12 21 13 17 6 20 23 73 45 33 8 8 10 16 12 13 11 13 8 29 9 4 4 6 5 5 5 60 7 5 6 9 6 16 30 8 5 5 5 5 5 6 15 13 6 7 6 6 11 11 5 10 7 8 20 22 23 6 8 8 14 14 14 67 18 9 27 7 9 6 5 6 8 10 7 5 5 5 5 8 7 6 6 5 5 5 5 5 6 18 20 7 15 18 9 14 5 5 6 5 4 11 5 5 7 18 35 16 16 13 16 8 9 7 6 6 5 5 5 6 18 5 5 6 5 5 17 22 11 12 24 9 41 17 6 7 5 16 8 7 4 20 8 4 4 5 5 6 7 5 5 4 5 5 5 4 4 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 5 5 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 5 5 5 5 4 5 5 4 5 6 7 6 8 15 26 100 45 14 6 11 7 9 4 0 47 87 24 12 4 3 6 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 88 88 dd 1H J 20 88 | 86 86 d 1H J 21 | 82 82 d 1H J 88 | 78 78 m 2H | 77 76 ddd 1H J 11 21 86 | 75 74 m 2H | 74 74 dd 1H J 79 86 | 73 73 m 2H | 70 69 ddd 1H J 11 21 79 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)COc1ccc(CCNCc2ccccc2)cc1 | ir: 6 4 3 3 5 2 3 4 6 4 3 3 4 5 3 4 6 7 8 4 4 3 3 5 3 4 3 7 4 4 6 4 4 5 7 4 10 14 12 41 57 15 12 9 7 8 10 4 5 3 7 5 8 0 34 18 10 5 4 6 5 5 6 6 4 9 23 34 4 25 5 4 4 3 3 3 4 3 4 2 2 2 2 2 2 2 2 8 14 5 3 2 2 3 3 5 6 15 5 8 9 7 3 4 2 3 4 5 6 6 5 9 12 11 17 12 14 9 6 5 6 10 3 5 8 9 8 6 11 8 7 5 5 7 19 25 15 11 4 5 3 3 9 58 24 10 7 12 28 8 4 6 13 5 3 2 3 3 2 2 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 3 3 3 4 2 3 3 4 4 4 28 20 22 100 32 15 4 5 5 4 4 4 3 3 3 3 3 3 5 4 6 13 42 92 21 8 4 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 74 72 m 6H | 70 70 dt 2H J 9 86 | 69 68 m 2H | 47 47 s 2H | 42 42 dt 2H J 8 53 | 38 37 s 2H | 33 32 q 2H J 51 | 32 31 p 1H J 52 | 29 29 tt 2H J 9 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)N(CCCCBr)c2ccccc2N1c1ccccc1 | ir: 1 1 5 13 9 2 0 15 1 4 2 23 67 6 7 73 6 2 3 3 23 17 6 2 1 0 1 4 1 3 1 22 7 2 3 3 2 3 6 10 11 20 34 100 13 6 4 1 7 2 1 1 1 1 3 11 1 8 5 2 1 2 19 1 7 5 1 7 5 24 14 1 2 16 6 61 4 2 9 7 84 10 7 3 4 5 7 32 23 2 5 1 0 4 6 5 19 7 27 6 3 1 2 1 4 2 7 3 2 3 6 26 25 5 5 4 3 2 10 6 0 2 5 4 1 6 1 1 3 1 1 1 1 2 4 72 1 2 21 4 2 2 20 42 16 23 19 14 6 2 9 7 45 7 2 2 1 1 1 0 15 4 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 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 1 0 0 0 0 1 1 2 5 5 4 1 1 2 2 4 4 16 31 18 38 98 72 22 16 6 3 2 1 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 74 73 dd 1H J 12 76 | 73 72 m 3H | 73 72 m 1H | 40 39 t 2H J 68 | 36 35 t 2H J 46 | 20 19 ttd 2H J 12 45 73 | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Nc1cccc(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)c1)C(F)(F)F | ir: 5 2 2 1 1 3 3 2 7 6 5 4 4 4 3 3 3 3 2 1 1 1 3 1 2 1 2 1 2 1 2 3 3 2 1 1 1 4 6 4 4 2 3 1 1 4 3 9 5 1 3 11 9 5 5 12 8 6 2 1 1 1 1 3 1 1 1 37 5 6 3 5 1 3 1 1 1 1 1 1 1 1 1 1 5 47 3 4 10 5 1 1 1 1 1 4 2 11 12 4 9 25 29 6 3 1 0 1 1 1 0 1 3 1 1 1 1 2 3 2 5 2 1 12 11 2 3 2 3 3 4 4 1 1 0 1 0 1 1 1 3 7 3 1 1 2 3 10 10 1 1 1 3 1 1 3 6 0 0 1 1 6 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 0 0 1 0 1 1 1 1 1 1 1 1 1 2 1 3 12 27 13 5 1 2 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 2 1 6 100 8 2 2 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 4H | 73 72 m 2H | 71 71 m 4H | 69 69 tt 1H J 9 19 | 69 68 m 1H | 57 57 d 1H J 10 | 38 37 t 2H J 58 | 29 28 tt 2H J 9 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C(C(=O)O)N1C(=O)C(NC(=O)Cc2ccccc2)C1SN1C(=O)CCC1=O | ir: 4 1 2 4 11 4 5 6 19 4 4 2 13 4 10 20 9 14 6 11 29 58 70 5 9 23 13 7 5 9 34 35 8 7 21 48 21 9 6 5 12 21 2 2 4 7 14 4 2 4 11 40 5 6 14 6 2 5 3 2 3 1 1 1 5 7 4 6 16 9 3 1 3 5 9 4 13 13 89 26 15 5 3 5 4 4 3 3 7 11 7 2 2 13 2 2 8 11 5 4 3 7 2 2 2 1 0 1 2 4 4 15 7 2 3 1 3 3 1 8 14 13 62 16 9 10 5 11 12 14 5 49 9 20 8 20 3 2 3 2 3 4 24 32 11 17 32 100 38 4 9 65 24 3 5 2 1 2 1 2 1 0 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 2 1 1 1 2 6 7 6 5 2 4 5 10 9 10 43 5 14 47 14 8 7 11 5 3 1 0 27 21 4 2 1 0 1 1 1 2 5 7 8 9 19 94 23 6 3 2 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 73 72 m 1H | 72 71 ddt 2H J 9 16 74 | 70 70 dd 1H J 14 56 | 52 52 m 3H | 51 51 td 1H J 11 20 | 50 49 ddt 1H J 16 24 38 | 35 34 dt 2H J 9 25 | 28 26 m 4H | 20 20 q 3H J 12 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCN4CCOCC4)n[nH]c2-3)C(=O)O1 | ir: 4 1 3 2 4 2 14 12 34 11 9 8 4 2 3 4 8 16 5 7 3 6 13 12 2 5 7 4 10 6 3 6 78 7 5 4 2 2 3 1 2 2 1 1 1 2 1 1 3 17 18 9 2 3 5 4 3 5 2 1 2 3 2 8 3 5 5 6 2 5 5 4 4 42 3 2 2 2 1 2 8 6 4 3 4 3 1 1 1 1 1 4 2 3 2 4 1 1 9 8 17 5 1 2 4 4 6 2 4 12 3 1 4 5 5 2 4 3 8 4 12 6 9 4 4 4 2 2 2 3 8 5 19 4 2 1 1 2 4 10 0 2 13 50 36 61 22 7 4 6 29 13 6 9 7 2 3 1 1 1 1 1 1 1 10 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 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 5 3 2 2 2 1 3 2 16 5 8 5 9 11 4 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 4 5 8 18 11 100 36 13 7 4 5 2 1 1 2 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 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 75 d 1H J 80 | 75 74 dd 1H J 21 80 | 73 72 m 2H | 48 47 m 2H | 42 41 dd 1H J 16 130 | 39 38 dd 1H J 34 129 | 37 37 m 7H | 36 35 ddd 1H J 42 69 134 | 34 33 ddd 1H J 41 69 134 | 29 28 td 2H J 8 84 | 28 28 t 2H J 61 | 28 27 t 2H J 94 | 26 25 m 4H | 22 21 tt 2H J 83 93 | 20 20 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(Oc1cccc2c1OCO2)C(F)(F)F | ir: 6 9 4 12 6 5 5 12 5 19 7 28 5 5 5 5 4 4 5 5 4 5 6 4 4 5 16 5 4 4 4 4 5 5 5 5 12 6 5 4 4 5 5 4 4 10 12 6 30 4 6 60 6 4 4 5 4 4 4 5 6 4 7 5 7 9 5 5 14 5 15 4 5 6 6 12 12 5 4 4 5 5 7 4 8 100 12 8 0 11 4 4 5 5 4 4 6 20 17 4 4 4 4 4 4 4 4 5 4 4 4 4 5 4 4 4 4 4 4 5 4 5 4 4 4 4 4 4 5 4 4 5 5 4 4 18 6 5 5 6 10 4 4 4 4 4 4 4 4 4 4 5 4 4 4 6 23 7 5 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 4 5 4 4 4 5 4 3 7 8 7 45 10 4 7 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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: 71 71 t 1H J 81 | 70 70 dd 1H J 10 82 | 68 68 dd 1H J 9 81 | 59 59 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)N1CCC(C(=O)O)CC1c1ccc(OC(F)(F)F)cc1F | ir: 5 3 3 3 1 6 4 10 8 10 3 5 6 12 4 7 7 6 11 2 16 76 21 17 8 2 2 3 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 4 6 2 1 3 3 2 2 2 2 2 2 10 5 3 2 3 2 1 1 2 3 4 12 17 29 5 7 4 2 1 3 3 6 2 2 2 2 3 2 5 26 10 7 6 15 11 11 6 4 3 3 3 3 5 7 6 4 1 4 6 8 5 3 4 5 9 3 2 2 2 2 1 3 2 3 6 2 4 3 3 2 2 2 2 2 2 5 2 26 4 4 3 1 1 5 11 20 3 3 2 2 2 1 1 1 1 2 4 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 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 2 2 1 2 2 1 1 2 4 3 3 5 4 5 22 18 4 1 0 2 4 2 0 24 100 10 5 1 0 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 ddd 1H J 7 48 75 | 70 69 dd 1H J 22 75 | 69 68 dd 1H J 21 121 | 49 49 tdd 1H J 7 37 71 | 38 38 ddd 1H J 61 89 124 | 37 37 s 2H | 36 35 ddd 1H J 61 89 125 | 30 29 tt 1H J 59 68 | 25 25 dt 1H J 70 130 | 23 21 m 2H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(OS(=O)(=O)C(F)(F)F)c2ncccc12 | ir: 7 6 11 14 23 13 7 12 27 38 54 26 16 10 3 3 2 4 4 5 1 5 9 6 6 4 7 49 8 5 3 1 2 4 7 6 4 10 3 2 27 17 3 0 1 2 5 2 1 9 60 11 29 32 17 39 14 5 11 9 12 4 8 16 12 3 3 1 15 61 68 88 7 8 7 1 5 4 11 40 31 14 7 8 21 100 61 18 7 9 7 1 2 1 1 2 10 12 11 8 2 2 1 1 1 3 10 24 38 9 5 5 1 1 1 1 1 1 6 7 5 3 2 2 2 1 3 6 3 1 7 5 0 2 1 1 1 1 1 2 9 9 17 15 13 2 3 2 7 21 14 3 3 4 10 34 1 1 2 2 2 20 7 6 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 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 1 1 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 8 13 34 50 37 16 2 2 2 1 2 2 1 1 1 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 87 87 dd 1H J 20 40 | 84 83 dd 1H J 20 77 | 74 74 m 2H | 71 70 d 1H J 92 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)C(Cc2ccccc2)N(C)C(=O)C1=Cc1ccccc1C#N | ir: 11 8 12 11 15 9 7 5 5 6 6 8 15 5 4 3 4 4 7 6 4 3 5 4 5 14 13 9 8 11 11 44 11 12 5 4 4 5 9 12 14 87 32 58 63 5 3 9 7 4 3 4 4 2 3 4 3 2 3 4 3 2 3 6 5 10 5 5 18 12 4 5 4 3 9 8 3 4 5 4 3 2 4 7 5 3 4 4 4 8 9 22 8 6 6 5 3 6 13 5 5 8 4 3 4 5 4 3 3 3 5 4 2 10 26 29 13 9 6 12 21 12 11 7 12 34 12 8 5 8 4 9 5 7 5 41 10 15 6 1 29 6 17 39 14 17 100 42 12 3 3 4 2 5 4 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 0 16 2 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 4 3 3 4 4 4 3 4 6 6 5 8 8 17 39 12 66 46 10 6 8 3 2 4 4 3 3 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2; 1HNMR: 77 77 dd 1H J 15 64 | 76 74 m 3H | 73 72 m 7H | 46 45 tq 1H J 15 77 | 33 33 ddt 1H J 8 77 129 | 30 30 s 2H | 30 29 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1ncc2c(N)cc(C(=O)OC)cc21 | ir: 19 18 19 3 6 3 5 2 1 2 1 1 1 1 1 3 3 4 4 2 2 3 8 4 9 4 2 4 3 1 1 2 2 2 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 2 2 10 3 1 1 2 1 1 1 2 1 3 2 0 0 1 1 1 1 0 1 2 1 0 0 0 1 1 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 3 2 4 1 1 1 1 2 2 2 1 1 1 0 1 1 2 1 2 2 5 1 1 1 1 0 1 1 1 0 1 0 0 0 1 1 1 2 5 3 1 1 6 8 29 20 9 12 2 1 2 10 17 4 2 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 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 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 3 4 4 2 5 4 5 1 1 1 0 0 1 1 0 0 0 0 0 0 1 6 7 8 9 1 1 0 0 1 1 0 0 7 100 78 24 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 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 s 1H | 81 80 d 1H J 22 | 75 74 d 1H J 21 | 59 59 s 2H | 43 42 q 2H J 51 | 39 39 s 3H | 15 15 t 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nc(-c2cccc(C)n2)cn1-c1ccc(CCNC(=O)OC(C)(C)C)cc1 | ir: 7 3 8 10 6 7 18 6 5 5 8 4 3 4 2 2 2 5 2 1 2 2 2 1 0 2 2 2 2 1 1 1 1 1 4 1 1 7 2 1 1 1 9 2 1 3 1 1 1 1 3 0 3 9 14 5 3 0 6 2 9 22 17 2 2 4 2 1 2 4 7 2 2 2 4 1 29 8 3 2 3 6 2 2 2 6 3 10 8 3 7 8 3 3 3 8 10 17 7 4 2 2 1 1 3 2 1 3 0 13 7 13 6 16 5 9 12 17 17 13 16 12 15 10 14 4 23 11 10 9 18 11 6 2 2 2 2 2 2 3 23 5 13 11 6 7 8 4 43 1 8 2 3 10 2 1 2 10 1 1 1 1 1 1 1 1 2 1 1 1 1 19 1 0 1 0 1 1 1 1 1 0 0 1 0 0 1 0 0 1 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 9 11 8 7 7 8 5 2 4 6 7 7 14 41 33 30 32 100 24 10 13 3 4 5 2 1 2 1 1 1 1 1 1 0 1 1 1 0 2 3 4 20 16 3 2 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 81 s 1H | 79 78 dd 1H J 12 81 | 78 77 dd 1H J 75 83 | 75 74 m 1H | 74 73 m 2H | 72 72 dt 2H J 9 79 | 52 51 t 1H J 49 | 32 32 q 2H J 52 | 29 28 q 2H J 70 | 28 28 tt 2H J 9 54 | 26 26 d 3H J 7 | 14 14 s 8H | 13 13 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c(=O)n(C2CSC(CO)CO2)cc1F | ir: 1 1 1 1 2 1 1 1 1 0 2 3 1 1 1 2 1 2 0 1 1 1 4 2 1 1 1 0 2 3 4 1 1 1 8 6 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 5 18 8 22 2 2 3 6 3 13 12 3 4 2 1 1 0 4 8 3 1 3 1 1 1 1 1 1 4 5 3 2 10 100 12 3 3 4 3 3 5 4 1 2 1 0 1 2 1 1 3 16 17 3 1 1 1 1 1 2 5 7 2 2 2 2 3 4 2 3 3 5 3 1 2 1 1 2 3 2 1 1 1 3 6 1 1 1 0 0 1 1 0 0 1 1 2 4 41 7 5 40 30 4 3 2 0 2 2 2 2 39 58 4 1 1 1 1 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 1 0 0 0 1 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 1 0 0 0 1 0 0 1 1 1 0 0 0 1 0 0 1 0 1 1 1 1 1 4 2 1 2 2 3 4 3 4 5 1 1 1 1 1 3 5 3 2 1 14 15 1 1 1 1 0 1 1 0 0 1 2 1 3 21 79 8 10 4 2 10 3 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 dd 1H J 18 75 | 59 58 td 1H J 18 43 | 41 40 dd 1H J 41 103 | 39 38 m 2H | 36 36 ddd 1H J 39 54 108 | 33 33 p 1H J 39 | 31 31 dd 1H J 43 129 | 29 28 dd 1H J 44 128 | 24 24 t 1H J 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(C2CC(=NS(=O)C(C)(C)C)c3cc(Br)ccc3O2)CCO1 | ir: 13 24 2 4 7 9 5 19 11 6 3 2 2 3 3 2 1 4 1 1 2 2 1 1 2 4 4 5 2 1 1 1 1 3 2 9 13 4 3 13 5 6 13 10 8 3 3 4 2 2 1 2 5 2 12 9 5 2 2 0 2 7 7 3 5 6 100 64 7 12 12 7 2 0 1 1 1 0 2 2 1 1 4 21 2 0 1 3 7 3 2 2 2 1 3 4 1 2 2 3 1 1 7 2 3 19 10 5 3 4 3 3 3 3 2 3 3 2 16 14 11 5 8 4 2 8 6 22 45 19 7 7 3 6 8 16 7 4 1 2 1 1 1 2 7 31 84 11 1 4 5 26 25 17 1 1 1 1 1 0 1 4 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 4 2 1 3 3 5 3 4 5 6 8 8 26 26 30 15 9 18 19 9 3 3 1 1 2 1 0 1 1 1 0 1 1 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 76 75 m 2H | 71 71 d 1H J 87 | 46 45 dt 1H J 44 59 | 37 37 ddd 1H J 33 59 110 | 36 35 ddd 1H J 33 59 112 | 31 30 dd 1H J 44 150 | 28 27 dd 1H J 44 150 | 23 22 m 1H | 19 18 m 2H | 17 16 m 2H | 13 13 d 12H J 48 | 12 12 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C=O)c(O)c(C)n1 | ir: 3 2 1 2 3 2 2 2 3 2 2 3 6 8 11 5 8 6 5 14 7 22 8 3 2 2 2 2 2 2 2 3 2 3 3 2 5 9 5 2 3 3 3 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 3 5 8 5 7 4 2 2 3 4 6 15 19 2 2 1 2 3 2 1 2 2 1 1 3 4 2 100 77 15 3 3 2 2 2 2 2 8 29 14 11 2 1 1 3 3 0 2 4 16 24 7 2 2 1 2 2 2 11 20 14 34 19 4 3 2 1 2 2 2 9 6 5 2 11 13 11 3 1 3 3 0 0 3 4 7 66 22 4 4 3 1 1 2 2 1 1 38 11 6 2 1 13 11 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 2 1 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 2 4 5 3 2 1 2 3 2 2 2 3 2 1 2 5 15 7 5 6 10 6 4 3 2 2 4 18 10 2 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 100 100 s 1H | 71 71 s 1H | 40 39 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCN=Cc1ccccc1 | ir: 1 1 2 5 7 3 0 1 1 1 1 1 1 2 8 1 3 2 2 3 1 0 0 0 0 0 1 1 1 5 11 1 0 1 0 1 1 1 1 1 24 11 4 1 1 1 1 1 1 0 0 1 1 1 3 3 2 2 3 1 1 1 1 1 1 0 2 5 6 9 46 49 16 8 6 9 13 12 8 2 1 1 1 0 0 0 0 0 0 0 0 1 3 1 1 0 0 0 0 0 1 1 7 3 1 0 0 1 1 1 2 2 1 1 0 0 1 2 4 1 2 5 5 2 1 0 0 1 1 0 0 0 1 1 7 8 1 0 0 1 4 8 22 10 4 4 2 1 6 15 2 1 0 1 2 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 1 3 6 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 1 1 2 2 7 5 9 100 23 7 4 2 1 0 1 1 1 0 0 0 1 0 1 6 16 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; 1HNMR: 84 83 t 1H J 13 | 78 77 m 2H | 74 74 m 3H | 45 45 dd 2H J 13 25 | 29 29 t 1H J 26 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)ccc1O)CC2 | ir: 6 3 1 1 1 1 0 1 1 1 1 1 1 2 0 1 0 0 0 0 0 0 0 0 0 1 2 5 0 1 1 3 5 1 1 1 1 1 1 1 1 2 2 5 6 2 4 1 1 0 1 0 2 0 18 4 1 1 2 1 1 1 1 2 4 1 2 9 13 8 2 1 1 1 1 2 1 17 14 6 2 3 3 8 42 13 5 6 2 1 2 2 2 2 1 2 1 1 0 1 2 1 3 1 2 1 1 1 1 4 4 2 2 1 1 0 0 1 1 2 1 2 1 1 1 0 2 0 1 2 1 1 1 1 1 1 2 5 2 1 1 3 2 4 4 5 4 30 20 6 1 1 8 12 5 0 1 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 1 1 0 1 0 1 1 1 3 6 3 6 19 4 2 1 1 1 1 6 100 27 3 1 0 0 1 1 0 0 0 0 0 1 1 4 7 5 4 5 8 2 1 1 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; 1HNMR: 82 81 d 1H J 22 | 79 79 t 1H J 50 | 77 76 dd 1H J 22 82 | 68 68 d 1H J 82 | 67 67 dd 2H J 8 14 | 39 38 s 8H | 34 33 m 2H | 30 28 m 2H | 28 28 td 2H J 8 49 | 26 26 m 2H | 16 15 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1Cc2c(Br)cccc2C(O)C1 | ir: 4 4 4 7 3 4 4 3 4 6 9 5 6 3 3 5 3 3 4 3 3 2 2 2 3 2 2 2 3 2 2 2 2 3 4 4 4 2 2 4 3 2 2 3 4 3 7 20 3 2 2 2 2 2 2 2 2 2 2 3 3 2 4 3 2 3 2 2 2 2 2 2 2 2 2 3 2 1 3 3 2 1 3 10 10 71 8 8 5 15 10 6 3 2 2 6 3 3 2 3 3 2 3 2 3 2 2 2 2 3 3 4 2 3 3 2 3 5 6 12 3 7 5 4 3 4 9 4 3 4 3 4 7 5 2 2 2 2 4 5 5 3 2 2 2 2 2 4 3 2 2 18 4 2 3 4 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 4 3 3 3 3 3 3 3 3 3 3 2 4 8 16 4 5 30 5 2 4 4 2 0 5 50 100 9 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 75 74 dd 1H J 12 80 | 72 72 t 1H J 81 | 72 71 dt 1H J 10 82 | 52 52 dtd 1H J 7 43 51 | 48 48 d 1H J 157 | 48 47 d 1H J 157 | 40 39 dd 1H J 42 121 | 37 37 dd 1H J 42 121 | 37 36 d 1H J 53 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1 | ir: 6 3 1 6 3 4 12 15 11 3 1 1 3 1 0 1 1 2 7 2 2 5 1 2 8 10 8 8 4 15 10 4 2 1 5 8 2 3 12 10 5 9 12 4 5 1 1 1 1 1 1 7 11 4 5 0 6 3 1 0 1 1 2 3 2 2 1 2 1 2 3 4 3 3 3 3 5 7 4 5 4 7 32 21 4 2 2 1 1 1 0 0 2 2 1 1 1 1 4 1 0 0 1 1 0 1 1 2 2 1 1 1 2 2 2 2 1 2 2 1 1 1 0 1 2 1 2 5 8 2 0 1 2 2 2 5 14 8 2 10 12 11 5 2 2 6 23 22 0 1 1 0 0 1 1 1 4 2 6 3 1 29 14 14 2 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 0 0 1 1 0 1 2 5 8 21 7 5 8 4 8 5 6 3 4 5 9 100 87 5 3 1 1 0 0 1 1 1 1 1 3 12 18 15 4 3 1 1 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 d 1H J 16 | 77 76 d 1H J 18 | 73 73 dd 1H J 58 70 | 71 71 d 1H J 71 | 48 47 p 1H J 35 | 39 38 ddd 2H J 34 60 104 | 37 36 ddd 2H J 34 60 104 | 23 22 ddt 2H J 35 62 145 | 20 19 ddt 2H J 35 60 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COP(=O)(CC(=O)CCCCCOC1CCCCO1)OC | ir: 5 15 7 8 7 7 15 12 8 7 2 3 3 2 1 2 1 1 1 3 2 6 2 2 2 1 7 4 3 1 1 2 2 1 3 10 4 1 6 10 10 16 20 13 22 14 41 18 9 12 2 4 10 10 6 5 28 15 7 5 4 1 4 3 4 6 46 22 17 45 87 5 13 17 22 6 13 77 83 61 27 80 40 13 6 4 9 10 10 8 7 7 6 5 8 4 2 1 2 2 1 1 4 3 1 3 6 3 8 16 38 22 23 29 39 9 17 9 24 13 23 18 13 15 26 15 25 13 12 4 4 3 4 5 10 8 19 6 5 14 19 100 45 6 5 3 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 0 2 3 2 2 3 3 3 8 17 9 13 10 8 8 3 7 8 29 53 52 18 8 3 2 2 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 46 45 t 1H J 34 | 38 38 d 5H J 108 | 37 36 m 2H | 36 35 m 1H | 34 34 dt 1H J 62 114 | 31 30 d 2H J 119 | 25 25 t 2H J 80 | 18 16 m 2H | 16 15 m 8H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(NC(C)=O)cc(C(F)(F)F)c1 | ir: 22 6 4 3 3 3 2 3 4 2 3 5 6 7 4 8 18 11 3 6 6 5 2 4 5 2 3 5 4 4 11 13 16 17 32 12 13 6 4 4 4 2 3 3 3 2 5 5 4 3 3 4 5 1 3 4 3 2 4 7 5 10 4 9 4 23 34 67 25 25 9 9 6 4 17 5 5 7 3 7 3 3 3 3 2 2 2 2 2 2 3 3 2 2 4 11 21 32 100 11 0 3 5 11 9 5 19 17 7 3 5 3 2 3 4 4 5 22 10 5 3 7 6 4 5 6 5 11 9 14 13 7 4 4 4 3 3 3 3 2 3 3 7 8 20 45 59 10 9 7 4 3 5 7 3 2 2 4 3 3 9 14 19 22 6 3 4 3 3 3 3 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 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 3 3 7 3 5 3 6 4 3 3 6 8 9 10 13 68 95 9 4 6 3 4 3 4 3 2 2 3 3 2 2 4 3 6 6 5 12 8 18 27 28 12 11 4 2 2 3 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 95 95 s 1H | 79 79 t 1H J 22 | 73 73 t 1H J 22 | 70 70 t 1H J 22 | 38 38 s 3H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 | ir: 0 4 3 3 3 2 2 3 4 2 3 2 2 3 2 1 0 2 4 2 0 1 1 2 2 3 2 3 4 7 6 3 3 5 5 2 2 6 9 42 38 24 16 10 5 6 33 7 9 5 1 3 2 2 1 1 2 3 2 2 1 2 7 5 4 9 17 10 13 21 6 0 8 4 1 2 5 6 6 2 35 9 3 7 32 4 3 4 10 1 2 2 2 2 3 3 8 3 2 5 8 9 3 5 3 2 2 2 4 4 2 9 3 3 1 2 6 5 17 12 11 4 2 4 3 3 4 6 3 4 5 2 3 1 6 5 14 13 7 9 6 2 5 17 8 6 28 9 5 3 5 3 15 4 7 17 41 9 2 15 3 16 2 3 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 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 1 1 1 0 1 2 1 0 1 3 3 3 3 3 3 2 2 3 4 4 29 10 35 100 14 10 5 5 3 1 2 3 2 2 1 1 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 0 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 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 73 m 2H | 72 72 dd 1H J 74 81 | 70 69 m 2H | 69 69 m 3H | 67 67 ddd 1H J 12 21 73 | 43 42 t 2H J 63 | 41 41 t 2H J 62 | 39 38 t 2H J 73 | 33 32 m 4H | 28 27 m 4H | 26 26 m 4H | 19 18 tt 2H J 60 74 | 12 11 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC1(O)CCCCC1)N[C@@H]1CC[C@@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | ir: 5 3 4 3 0 2 4 5 7 3 3 2 3 3 3 2 1 2 1 3 3 3 6 3 10 5 7 5 3 5 6 3 6 5 4 2 7 5 3 13 3 3 3 2 2 4 8 42 11 8 3 3 3 3 3 3 3 4 3 2 3 3 3 3 15 1 7 3 5 5 5 3 2 4 3 19 14 8 8 8 12 13 4 3 63 5 4 4 1 3 4 6 5 3 3 6 5 3 3 7 5 13 4 5 6 5 4 3 4 3 10 10 14 4 6 3 5 3 2 3 1 3 3 4 4 2 3 3 4 4 2 2 3 4 5 3 3 4 6 4 4 21 3 6 5 39 49 10 3 4 3 2 2 2 2 1 2 3 3 19 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 3 2 3 3 5 6 4 4 3 3 3 6 20 13 11 7 15 19 5 4 3 4 2 8 100 13 4 3 1 2 2 2 1 2 2 2 4 5 6 27 30 14 4 3 4 4 3 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 70 69 dd 1H J 75 82 | 67 67 dd 1H J 13 75 | 67 66 dd 1H J 13 82 | 61 61 d 1H J 78 | 59 59 d 1H J 15 | 59 58 d 1H J 14 | 40 40 s 1H | 35 34 dtt 1H J 35 62 79 | 30 30 m 4H | 28 27 m 4H | 27 26 m 1H | 26 25 m 1H | 24 24 s 1H | 18 14 m 19H | 14 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)Oc1ccc(N2CCN[C@@H](Cc3ccccc3)C2)cc1OCC1CC1 | ir: 5 5 1 5 5 4 3 3 6 6 4 3 5 2 4 4 1 1 1 2 3 1 3 6 4 3 2 3 1 2 6 15 28 3 4 4 3 3 4 6 29 9 9 4 5 11 6 3 2 14 8 6 6 33 89 100 64 7 10 5 8 8 11 10 21 22 48 18 20 20 17 22 14 12 36 42 17 33 54 17 8 9 4 3 8 6 8 10 9 13 5 4 2 11 3 5 5 8 10 4 5 6 5 10 12 7 18 93 32 20 6 3 6 5 4 3 7 12 5 5 2 6 4 6 2 4 3 3 4 37 25 3 3 3 8 14 2 2 3 1 1 6 20 20 11 9 7 6 2 4 28 8 9 6 13 3 2 3 1 2 1 1 1 12 5 3 1 1 1 2 1 1 1 1 0 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 3 4 2 2 3 5 2 12 6 28 8 12 21 62 68 40 10 3 4 5 2 1 2 1 1 1 2 2 4 5 5 5 25 45 15 2 2 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 m 2H | 73 72 m 1H | 72 72 ddt 2H J 9 15 65 | 69 69 d 1H J 92 | 66 66 dd 1H J 21 91 | 64 63 d 1H J 22 | 40 40 d 2H J 44 | 36 36 dd 1H J 19 120 | 34 33 m 3H | 32 31 m 1H | 30 30 ddt 1H J 31 53 128 | 29 28 m 2H | 27 26 ddt 1H J 9 71 137 | 26 25 dt 1H J 29 70 | 14 13 pt 1H J 45 63 | 7 6 m 2H | 5 4 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(OC(C)(C)C)c1cc2ccccc2n1-c1ccccc1 | ir: 5 7 0 5 4 3 4 8 10 14 8 5 6 5 3 3 4 3 4 3 3 4 2 2 3 3 3 3 3 5 7 36 11 41 7 12 6 2 5 5 10 33 29 14 3 11 37 14 3 2 5 3 2 1 2 6 5 3 2 4 3 2 7 5 4 2 5 5 5 7 8 16 15 4 16 9 12 9 10 17 7 4 4 9 2 2 2 3 2 2 3 5 4 3 5 6 7 7 4 6 7 18 13 5 14 7 5 3 3 6 13 3 2 7 5 3 3 4 6 9 8 9 20 8 6 17 13 8 9 15 8 6 5 7 3 40 6 4 24 4 3 5 25 19 51 13 12 2 3 4 4 11 3 21 2 9 2 2 2 2 2 12 2 2 2 3 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 3 3 2 3 3 2 3 4 5 7 6 13 20 18 28 100 62 22 16 8 4 2 3 4 3 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 77 77 m 1H | 76 75 tt 2H J 16 70 | 75 75 m 1H | 74 73 m 5H | 73 72 td 1H J 15 69 | 68 68 m 1H | 55 55 d 1H J 8 | 43 42 m 2H | 13 13 t 3H J 63 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@@H]1CC[C@H](C)N1c1ncccn1 | ir: 2 2 1 1 1 1 2 3 1 2 6 9 1 1 0 1 2 1 1 1 1 1 0 1 1 0 1 13 5 5 4 1 5 1 5 6 8 74 5 3 2 3 3 0 1 2 2 1 1 2 1 1 2 3 1 1 1 1 1 1 1 1 0 1 2 2 1 0 1 3 0 1 1 2 4 3 5 12 3 3 3 1 1 0 1 0 0 0 1 1 1 2 3 3 5 2 2 1 2 2 1 9 3 3 9 1 1 2 1 7 1 3 3 3 4 14 1 4 5 2 1 2 1 1 1 0 2 2 2 4 3 2 1 2 3 2 100 1 1 1 1 2 2 3 13 75 10 2 1 2 1 1 1 44 27 5 6 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 1 1 2 3 3 2 2 9 2 1 1 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 2H J 45 | 65 65 t 1H J 45 | 44 43 ddt 1H J 15 34 67 | 43 43 m 1H | 42 41 m 2H | 23 22 m 1H | 21 20 m 2H | 19 18 dtd 1H J 46 64 121 | 13 12 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(N(CCCl)CCCl)c1 | ir: 20 8 2 15 9 10 54 8 2 3 5 4 5 6 3 4 3 6 3 4 4 3 4 14 22 5 1 3 3 10 5 18 34 12 10 15 5 5 4 7 12 2 3 4 2 4 3 12 80 6 2 2 1 4 6 4 2 1 1 2 2 2 3 2 3 1 1 3 9 23 4 2 64 27 3 4 2 4 8 10 7 8 35 5 3 10 4 4 15 23 21 8 5 3 13 2 4 10 19 19 4 3 4 4 8 6 5 6 6 1 2 4 12 47 11 17 31 14 13 11 13 5 6 6 1 4 4 10 25 10 14 3 5 4 3 2 3 2 1 22 14 6 3 4 10 14 100 13 4 2 1 1 2 11 1 0 1 3 2 1 1 1 2 4 2 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 2 3 2 4 3 3 3 4 2 4 4 17 33 21 38 57 45 18 10 4 1 0 2 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 ddd 1H J 11 20 79 | 74 73 t 1H J 22 | 73 73 m 1H | 68 67 ddd 1H J 12 21 75 | 39 39 s 2H | 37 37 t 4H J 34 | 36 36 t 4H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1cc(N)ccc1OC | ir: 29 30 51 34 46 41 29 19 12 8 11 8 6 14 8 4 4 5 3 2 3 6 7 3 5 6 7 1 2 3 4 4 5 6 6 3 3 6 4 5 5 2 2 3 2 3 2 2 1 3 3 4 2 4 10 15 4 4 3 7 6 2 6 6 5 41 31 52 16 2 3 3 6 8 7 13 4 2 4 13 9 12 8 5 2 3 3 4 4 4 7 6 2 1 1 0 1 1 1 1 2 2 1 1 2 2 1 25 18 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 1 1 1 2 1 1 2 1 2 4 5 18 27 39 53 29 7 2 2 1 6 7 9 2 1 1 1 1 0 1 1 1 0 1 2 4 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 2 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 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 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 3 1 3 4 5 1 14 10 29 15 6 2 2 2 2 3 1 0 1 1 1 0 4 10 12 41 73 17 9 3 0 0 2 1 1 3 54 51 100 61 4 3 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 2 1 2 2 3 1 1 2 2 1 0 1 2 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 70 70 d 1H J 21 | 69 68 d 1H J 74 | 68 67 dd 1H J 21 74 | 46 46 s 2H | 39 38 s 3H | 34 33 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)Oc1ccc(C[C@H](N)C(N)=O)cc1 | ir: 1 2 2 2 2 2 5 3 3 3 6 5 4 6 27 17 7 2 6 3 2 8 6 12 5 3 3 6 5 20 16 3 22 19 20 4 7 7 7 7 5 5 8 5 8 7 3 2 6 3 3 4 2 6 12 49 23 5 8 76 11 18 16 8 7 10 9 14 61 15 4 3 4 3 3 10 13 19 17 36 39 23 8 2 3 4 1 4 5 3 1 1 3 3 1 7 16 2 2 3 4 4 2 2 2 1 0 1 2 4 1 3 3 3 1 3 10 3 1 4 5 4 5 4 6 6 10 9 17 13 9 19 71 34 13 10 5 2 2 2 2 2 1 1 2 10 40 6 21 9 1 1 4 2 3 3 6 53 12 4 4 4 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 1 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 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 2 1 1 0 1 1 0 1 1 1 1 1 2 2 2 2 2 2 1 2 2 2 1 2 5 4 10 8 4 25 26 14 7 2 4 2 4 2 1 1 2 2 3 5 21 15 9 13 11 8 4 7 35 100 3 3 5 6 2 2 17 27 3 2 2 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 71 dt 2H J 9 84 | 68 68 m 2H | 65 65 s 2H | 50 50 d 2H J 59 | 39 38 p 1H J 58 | 32 31 ddt 1H J 8 57 151 | 30 29 ddt 1H J 9 57 150 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1nccnc1Nc1cccc(C)c1 | ir: 5 3 4 5 4 2 1 1 0 1 2 5 8 10 2 4 3 9 10 8 8 10 21 13 12 33 12 43 6 10 8 13 14 14 7 7 4 4 4 5 2 6 3 2 5 7 9 11 13 3 2 3 2 1 1 0 1 1 1 2 2 3 5 2 4 2 3 3 6 2 2 6 6 11 7 4 7 2 1 1 2 2 2 1 1 2 2 17 12 9 5 7 3 2 1 2 1 3 2 2 2 1 1 2 2 4 22 7 3 1 0 1 1 2 2 4 4 2 1 2 3 4 21 25 22 16 7 6 8 9 9 20 8 3 2 1 3 5 6 72 56 28 10 19 4 0 1 3 6 4 13 16 7 27 13 9 6 12 1 1 1 0 6 19 17 2 1 0 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 17 21 13 8 3 2 1 3 1 0 1 2 1 1 2 4 3 4 3 4 4 6 5 23 22 53 58 100 53 20 14 4 5 2 2 2 1 2 2 2 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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: 86 86 s 1H | 78 78 d 1H J 37 | 78 78 d 1H J 37 | 75 74 t 1H J 23 | 74 74 ddd 1H J 11 21 75 | 72 71 t 1H J 76 | 69 68 m 1H | 67 67 q 1H J 51 | 32 31 d 3H J 51 | 24 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(=O)NCCN2CCCC2)c(C=O)[nH]1 | ir: 6 6 11 9 4 3 8 2 2 2 2 2 2 1 1 2 2 4 5 6 8 5 3 5 3 4 3 3 3 5 9 14 31 19 18 9 6 3 3 4 4 3 3 3 7 83 100 50 7 7 37 70 13 1 4 6 3 0 3 4 3 1 4 4 2 1 4 4 5 3 5 3 2 2 4 6 17 9 21 16 4 2 2 4 3 5 6 7 5 3 4 5 3 3 3 4 3 5 20 30 12 4 4 3 2 11 6 6 3 3 4 3 5 4 3 3 2 2 4 4 5 7 7 3 6 3 7 5 1 2 3 3 4 18 25 11 5 11 31 8 5 3 2 4 4 8 29 36 69 23 9 4 2 2 24 1 1 3 2 3 6 3 2 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 7 3 2 1 2 3 3 2 2 3 3 1 3 13 4 5 4 4 4 4 18 5 3 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 7 3 9 22 41 20 16 35 27 15 7 6 3 3 3 2 4 2 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1; 1HNMR: 99 99 s 1H | 83 83 t 1H J 46 | 69 68 s 1H | 35 34 td 2H J 45 53 | 28 27 m 7H | 23 23 s 3H | 19 18 p 4H J 20 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C1CNC(=O)CO1)S(=O)(=O)c1cccc(C(F)(F)F)c1 | ir: 7 6 7 5 6 7 9 11 7 23 18 8 20 8 9 18 21 7 3 6 13 6 5 7 8 5 6 18 81 100 12 11 29 12 6 10 7 5 15 7 6 5 5 7 10 6 7 21 40 0 6 11 6 3 5 9 5 5 14 8 6 3 9 25 13 44 21 14 17 17 7 9 8 5 7 16 5 8 9 17 5 6 10 10 28 76 17 31 9 11 18 7 16 10 11 6 6 6 14 14 70 11 7 7 3 5 9 6 3 5 8 7 10 15 14 6 7 9 9 11 18 13 22 33 12 7 11 27 8 9 7 30 7 9 26 5 6 8 7 16 26 12 6 6 5 7 7 5 5 7 7 14 8 85 11 9 5 8 6 3 6 8 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 4 3 6 6 4 3 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 4 6 6 3 4 6 5 3 4 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 7 5 3 5 6 4 4 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 4 6 6 4 4 7 6 4 6 8 6 4 5 11 7 4 5 7 6 4 10 31 25 9 13 72 23 7 7 7 7 4 5 7 5 6 5 7 5 4 6 6 5 5 8 8 5 12 13 23 13 8 12 8 4 4 6 6 4 4 6 5 4 4 6 5 4 5 6 5 3 5 6 5 3 5 6 5 3 5 6 5 3 5 6 5 3 5 6 5 3 5 6 4 4 5 6 4 4 5 6 4 4 6 6 4 4 6 6 4 4 6 6 4 4 6 5 4 4 6 5 4 4 6 5 4 5 6 5 4 5 6 5 3 5 6 5 3; 1HNMR: 81 80 t 1H J 21 | 78 78 ddd 1H J 12 21 71 | 78 77 ddd 1H J 13 22 105 | 76 76 dd 1H J 71 103 | 59 58 t 1H J 49 | 43 42 d 1H J 146 | 42 41 ddp 1H J 15 31 48 | 41 41 d 1H J 146 | 38 37 dt 1H J 49 124 | 35 34 dt 1H J 48 125 | 15 14 d 3H J 14 | 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. |
CCCCC(=O)N1C(c2ccc(-c3ccccc3C#N)cc2)OC(=O)C1C(C)C | ir: 7 4 6 6 3 3 3 3 3 5 6 5 3 6 8 5 11 5 11 10 4 8 9 4 13 14 5 5 7 3 4 10 15 8 12 5 10 24 6 8 13 17 15 53 60 13 5 8 14 9 3 24 13 7 21 20 45 12 14 6 6 5 7 12 9 6 4 5 5 16 7 10 38 10 7 12 16 20 6 6 4 5 6 6 3 5 12 18 29 11 24 11 15 8 10 8 8 7 6 11 7 4 5 5 14 24 9 27 32 21 15 19 25 19 10 14 17 14 14 21 33 15 17 14 17 30 25 27 0 16 37 10 1 11 13 14 92 20 31 28 13 16 5 9 11 67 89 100 33 16 6 6 12 3 2 3 4 9 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 0 43 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 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 2 2 2 2 3 3 2 2 3 3 3 2 3 3 3 3 4 7 5 7 7 6 8 7 8 8 19 12 21 9 40 42 42 36 90 82 16 8 15 6 7 6 5 4 3 4 3 2 2 2 2 2 2 3 3 2 2 3 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; 1HNMR: 78 77 ddd 2H J 14 69 90 | 77 76 m 2H | 76 75 td 1H J 15 76 | 75 75 m 3H | 70 69 d 1H J 10 | 42 42 ddq 1H J 15 29 72 | 25 23 m 2H | 23 21 m 1H J 71 | 17 16 m 2H | 14 13 h 2H J 72 | 10 10 dd 3H J 15 71 | 10 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1c(C)cc(C)cc1O | ir: 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 2 3 6 7 3 2 2 5 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 3 3 3 4 5 4 3 6 6 6 7 3 3 5 8 5 6 4 3 2 2 4 6 19 17 6 3 2 2 3 6 11 10 6 3 2 2 4 11 7 3 2 2 2 2 2 3 5 9 10 4 3 1 3 2 3 3 3 2 3 2 3 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 2 1 1 1 2 2 2 2 2 2 2 2 4 4 2 1 1 1 1 2 7 6 2 1 1 6 4 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 2 2 3 2 2 2 2 1 2 2 1 2 2 5 3 3 2 3 3 3 3 2 2 2 2 3 3 11 7 5 25 40 16 3 3 4 1 0 6 72 100 4 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 3 3 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; 1HNMR: 66 66 m 1H | 64 64 d 1H J 23 | 46 46 s 1H | 29 28 t 2H J 88 | 23 23 s 3H | 22 22 s 3H | 16 15 tt 2H J 65 87 | 15 13 h 2H J 70 | 10 10 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)n1nc(I)c2sc(CO)cc21 | ir: 7 5 4 13 10 3 8 5 5 4 5 3 2 2 5 4 1 4 4 4 6 10 9 4 5 4 5 5 3 4 10 6 3 5 8 4 3 4 3 2 2 2 1 1 1 3 6 3 2 2 2 2 2 3 4 9 5 2 18 7 11 51 27 9 6 6 2 4 6 11 1 0 6 39 8 1 2 3 1 1 2 4 7 2 8 35 56 10 18 55 14 21 14 18 5 3 5 5 2 4 2 3 1 3 27 9 7 12 4 3 3 5 5 5 3 6 8 24 30 22 25 13 21 6 4 7 11 12 23 40 39 19 14 5 1 9 6 2 1 2 2 1 2 3 3 6 11 18 10 1 1 2 2 1 1 1 1 0 1 2 1 0 1 1 1 1 1 1 4 11 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 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 2 2 2 2 1 3 4 3 6 4 7 8 9 3 5 7 3 2 2 4 12 7 14 21 100 58 16 40 39 13 3 2 3 2 1 3 3 2 1 1 1 1 1 1 1 1 2 1 2 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 71 71 d 1H J 9 | 51 50 t 1H J 51 | 46 46 dd 2H J 9 52 | 16 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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