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COc1ccc(N2c3ccccc3N(CCCBr)S2(=O)=O)cc1 | ir: 1 1 2 4 3 1 2 2 3 2 7 13 6 4 11 11 7 3 2 2 3 3 9 5 3 1 1 1 1 1 2 2 1 1 4 1 2 2 2 2 2 3 4 44 7 2 2 2 1 2 2 2 2 8 10 2 11 5 1 3 3 4 3 2 3 2 1 2 4 15 3 3 2 5 15 12 3 4 2 2 28 0 3 3 0 0 7 100 37 6 1 1 5 3 4 1 2 5 6 4 2 1 1 1 2 2 2 2 2 2 3 6 4 2 3 1 2 2 3 4 3 2 3 3 3 1 1 2 1 1 1 1 2 2 1 1 1 2 6 1 1 1 3 5 9 8 4 3 5 23 14 11 6 7 2 4 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 1 2 2 1 4 10 7 11 29 43 14 19 6 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 m 2H | 74 73 m 3H | 73 72 m 1H | 70 69 m 2H | 40 40 t 2H J 64 | 38 38 s 2H | 35 34 t 2H J 47 | 21 21 tt 2H J 47 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1nc(N)nc(-c2ccccc2)c1-c1ccc(=O)n(C(C)C)n1 | ir: 0 2 1 2 2 2 1 1 1 1 1 1 1 1 1 3 2 1 3 2 4 2 2 2 7 3 1 2 5 3 4 4 3 4 2 0 1 1 1 3 8 5 7 7 15 6 1 1 2 1 2 1 1 0 1 1 6 15 1 1 0 1 1 1 1 1 1 2 2 3 2 3 2 2 2 1 0 2 2 1 0 1 1 0 1 1 1 1 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 1 0 2 3 2 1 1 2 1 1 1 1 2 1 0 1 1 1 0 0 0 1 4 1 2 2 1 2 2 6 4 4 10 14 17 7 4 3 37 24 1 6 100 4 2 2 1 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 2 2 6 7 4 3 4 1 2 1 2 1 2 2 1 1 1 2 1 2 9 7 2 2 1 1 1 1 1 1 0 2 9 47 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 d 1H J 93 | 75 74 m 2H | 74 73 m 3H | 68 68 d 1H J 93 | 62 61 s 2H | 61 60 ddt 1H J 65 115 168 | 54 53 m 1H | 53 52 ddt 1H J 13 23 167 | 49 48 dt 2H J 14 64 | 45 44 hept 1H J 68 | 14 14 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C1=C(C)OC(C)=C(C(C)=O)C1c1ccccc1 | ir: 3 2 3 2 3 2 2 2 1 2 3 2 2 2 3 4 2 8 5 3 2 2 2 4 5 2 10 5 4 2 8 13 5 2 3 2 3 3 9 36 11 3 13 1 2 3 4 1 2 1 3 3 2 1 1 1 1 1 1 1 2 2 1 2 2 2 2 3 8 18 7 51 25 5 5 4 3 3 5 2 1 1 1 1 2 2 1 2 28 0 3 2 1 1 2 1 1 3 1 3 1 1 2 2 9 3 3 2 1 1 2 2 2 2 2 2 2 12 10 7 6 5 4 6 11 3 7 7 2 3 6 3 2 4 5 48 6 9 15 2 2 4 7 19 8 6 7 100 5 0 1 3 6 3 2 3 14 38 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 1 2 2 2 2 3 6 6 9 22 9 8 24 22 2 3 3 2 2 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 m 2H | 72 71 m 3H | 50 50 h 1H J 10 | 24 24 s 5H | 22 22 d 6H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1 | ir: 3 5 13 1 1 3 11 3 1 3 7 2 1 1 2 7 1 1 2 3 4 1 1 1 18 10 1 1 1 11 8 1 0 2 7 2 1 4 14 12 2 17 3 1 41 0 4 8 1 8 61 18 7 2 1 2 1 0 1 1 1 2 1 1 1 1 1 27 13 3 0 1 1 1 1 4 1 1 2 1 2 1 1 1 1 1 0 3 3 8 1 1 1 1 1 1 2 3 9 27 2 1 1 1 1 1 1 1 11 33 4 1 1 1 0 1 11 2 1 2 2 4 2 2 3 1 11 12 5 1 1 1 1 1 3 8 22 2 1 15 2 2 7 23 28 2 2 1 1 1 1 3 19 3 100 41 0 2 4 12 11 1 1 0 3 4 1 1 1 1 0 1 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 2 1 1 1 1 1 1 2 4 7 1 14 57 14 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 13 1 1 9 40 27 18 6 1 2 1 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 d 1H J 21 | 81 81 d 1H J 84 | 78 77 dd 1H J 22 86 | 74 72 m 6H | 50 49 t 2H J 8 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1 | ir: 10 4 14 8 17 18 11 8 5 7 5 3 3 3 3 2 1 2 4 4 8 15 7 4 2 7 7 2 3 4 6 3 7 15 10 13 3 4 6 3 2 4 2 1 1 2 2 3 2 3 7 3 4 13 4 15 24 4 3 3 2 2 3 1 2 2 7 7 10 21 6 2 3 11 6 9 4 6 5 10 30 8 5 4 3 24 100 3 5 4 5 1 7 11 6 3 6 3 17 8 6 4 2 3 10 6 7 16 9 14 1 5 12 17 5 4 4 3 3 5 5 4 1 3 7 13 25 6 5 6 2 36 42 6 12 9 5 8 16 12 5 12 17 4 2 3 6 14 3 5 3 3 3 11 5 61 2 0 1 2 1 2 1 2 1 1 2 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 2 1 2 4 4 7 7 6 2 2 4 6 8 6 10 18 13 17 14 23 5 2 2 2 1 1 1 1 1 1 2 2 1 1 2 2 4 6 4 19 9 38 21 10 7 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 76 m 2H | 75 74 ddq 1H J 13 25 62 | 74 73 dt 1H J 9 62 | 70 70 s 1H | 68 67 d 1H J 165 | 61 61 s 1H | 56 55 d 2H J 7 | 43 42 t 2H J 73 | 31 30 t 2H J 96 | 18 17 p 2H J 71 | 17 16 m 3H | 16 15 h 2H J 70 | 10 9 t 3H J 70 | 9 9 d 6H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)CCC(CCC(C)C)C(C)C | ir: 2 2 4 5 2 4 7 8 6 6 3 7 10 5 7 11 14 8 20 17 7 7 3 1 0 2 2 0 0 2 2 1 1 2 2 1 2 6 10 6 4 6 5 4 5 7 3 1 3 5 4 2 3 5 2 0 3 3 5 1 10 4 6 8 13 13 13 4 10 9 9 3 4 9 6 2 7 8 7 2 7 5 4 8 4 4 2 3 8 7 10 15 11 4 1 4 6 5 5 10 27 6 32 19 17 30 34 27 41 16 15 27 7 15 18 15 16 16 25 28 15 13 41 33 34 12 53 63 10 20 30 14 33 16 15 11 19 10 28 54 63 76 31 13 16 11 5 3 3 5 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 1 1 2 1 1 1 2 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 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 2 2 2 1 2 4 3 4 4 17 18 13 12 9 17 13 18 21 8 22 15 27 36 64 85 100 20 5 12 8 9 6 5 5 2 2 2 3 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 25 24 dt 1H J 89 148 | 24 23 dt 1H J 89 148 | 22 21 s 2H | 17 12 m 7H | 12 11 m 2H | 9 9 m 9H | 9 8 dd 3H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1nc2nc3c(c(Cl)n2n1)SCCC3 | ir: 10 8 8 10 13 10 9 9 14 8 8 12 15 12 5 11 34 100 51 9 7 14 15 8 8 13 16 12 8 9 9 8 9 8 17 7 8 9 8 8 8 8 8 7 8 9 11 12 11 9 8 9 9 9 8 6 10 8 8 8 12 9 8 8 9 10 10 9 10 10 11 9 10 10 9 8 9 8 8 8 8 8 9 8 8 8 9 8 10 9 8 11 15 10 7 8 9 8 8 8 8 8 8 8 9 10 9 10 12 8 10 11 10 10 11 11 11 11 14 13 12 15 9 9 15 14 10 9 10 10 14 24 19 10 11 10 43 26 13 9 14 14 7 11 56 14 8 10 10 0 54 3 7 17 9 7 7 9 8 7 8 9 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 10 10 10 9 10 8 9 20 50 12 9 8 8 9 8 8 8 8 8 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 33 33 s 5H | 30 30 m 2H | 29 28 m 2H | 20 19 dtd 2H J 47 58 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(O)ccc34)CC1)CCCC2 | ir: 1 10 13 17 6 6 8 5 2 4 8 5 4 4 5 6 8 4 5 4 5 14 16 6 3 4 3 2 2 2 5 4 11 4 6 8 2 4 3 3 4 8 12 8 9 13 8 9 20 2 8 4 10 4 57 10 5 3 3 2 7 4 3 1 4 2 22 32 22 5 5 3 3 2 7 8 2 15 17 100 17 68 7 5 9 5 6 16 21 4 3 2 6 40 1 3 4 3 2 2 6 4 3 3 8 9 2 2 4 7 3 27 39 15 12 23 6 3 10 10 6 6 5 6 8 5 13 5 4 4 6 6 10 17 35 10 3 2 2 4 3 4 16 8 5 7 3 8 7 50 48 7 14 11 3 2 6 43 17 7 2 0 12 4 1 0 1 3 1 0 1 3 2 0 1 3 1 1 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 3 4 1 1 2 2 1 1 2 2 0 1 2 2 0 2 2 2 0 1 2 1 0 1 3 1 0 1 3 2 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 4 2 2 3 3 2 2 4 5 3 5 10 5 2 6 8 8 7 21 11 7 34 32 4 4 1 2 2 5 63 10 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 79 d 1H J 91 | 75 75 s 1H | 70 69 d 1H J 24 | 68 67 dd 1H J 21 91 | 32 31 p 1H J 53 | 31 30 ddd 2H J 63 91 115 | 28 28 m 2H | 27 27 m 2H | 27 26 tq 2H J 11 59 | 25 24 t 2H J 58 | 23 22 m 3H | 22 22 s 2H | 21 20 dddd 2H J 52 63 92 143 | 19 18 m 4H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cnc2ccc(Br)cc2c1Nc1cccc(CCN2CCCC2)c1 | ir: 2 3 5 3 3 5 10 3 2 2 2 2 3 2 2 3 6 3 4 4 5 4 6 3 2 6 7 4 4 4 29 4 4 1 3 7 11 38 6 11 5 6 4 10 4 3 5 12 11 6 12 2 3 5 11 0 38 2 3 3 3 4 3 3 4 4 4 5 7 18 15 6 3 2 3 3 3 2 10 7 4 4 4 4 3 3 4 6 14 4 7 3 6 7 4 3 3 3 6 4 3 4 3 3 4 6 9 4 24 3 4 3 5 6 4 4 2 4 10 10 6 5 5 5 4 13 16 4 4 3 4 5 3 3 2 3 3 2 2 4 11 22 9 6 4 3 5 4 4 31 12 5 6 4 33 10 17 3 3 3 18 7 3 100 12 5 12 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 2 2 3 2 2 2 3 3 2 3 4 7 8 8 6 7 58 32 20 3 4 2 3 4 3 2 2 2 3 2 3 3 2 3 3 3 2 4 7 11 15 62 22 6 5 10 2 4 2 2 3 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 91 90 s 1H | 88 88 s 1H | 84 84 d 1H J 27 | 79 79 d 1H J 82 | 77 77 dd 1H J 26 82 | 72 72 t 1H J 78 | 70 69 ddt 1H J 10 20 76 | 69 68 td 1H J 11 22 | 68 68 ddd 1H J 11 21 79 | 28 27 m 9H | 27 27 s 2H | 19 18 p 4H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1=NC2(c3cc(Br)ccc3Oc3c2cc(Cl)nc3F)c2cccnc21 | ir: 11 7 19 23 58 27 11 11 18 8 9 4 7 6 29 17 14 8 15 14 9 5 8 5 2 5 7 5 5 3 2 5 8 4 3 15 22 9 66 12 6 3 2 4 3 2 2 2 12 3 3 4 2 2 19 5 2 0 2 5 2 2 14 4 13 4 7 14 4 1 2 2 1 1 3 3 4 2 2 2 4 2 10 7 20 1 5 2 2 3 8 1 1 1 4 4 2 1 2 2 3 1 4 1 0 3 1 2 1 1 12 2 2 2 10 4 9 8 8 8 2 3 2 1 13 2 2 1 0 2 6 27 3 2 2 1 1 3 2 1 1 40 16 9 3 4 5 13 15 18 4 2 11 37 20 16 12 10 27 3 5 4 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 2 1 1 1 2 2 2 2 2 3 8 6 68 56 6 2 2 4 1 1 1 2 1 1 1 1 1 1 2 1 6 10 1 1 1 1 2 1 1 2 2 6 6 100 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 dd 1H J 21 39 | 77 77 dd 1H J 21 69 | 75 75 m 2H | 74 74 d 1H J 22 | 74 74 s 1H | 70 70 d 1H J 83 | 61 61 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(C=O)cc2)cc1 | ir: 2 1 1 1 1 1 1 3 2 3 1 1 1 9 2 9 3 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 2 8 4 4 18 10 3 3 2 1 0 1 2 1 1 4 3 3 11 66 100 10 4 1 3 4 2 0 0 1 1 1 1 3 7 6 20 4 2 3 2 1 0 1 1 1 0 0 0 1 1 1 4 12 5 2 5 4 7 2 4 1 1 1 1 0 1 2 4 1 1 7 8 0 5 5 5 6 14 1 3 1 2 3 4 2 6 4 4 1 3 2 2 0 1 2 1 1 7 3 1 0 1 1 0 0 2 2 7 17 27 16 13 27 5 2 4 6 19 15 4 5 6 1 1 2 2 3 3 1 1 4 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 1 2 1 1 3 3 2 1 1 1 2 4 2 2 5 16 39 40 68 29 7 3 2 1 2 10 1 1 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; 1HNMR: 100 99 s 1H | 78 78 m 2H | 78 77 m 2H | 76 76 m 2H | 70 70 m 2H | 62 61 dd 1H J 110 170 | 61 60 dd 1H J 31 170 | 59 58 dd 1H J 31 110 | 41 41 t 2H J 64 | 40 40 m 2H | 18 17 tt 2H J 63 75 | 17 16 tt 2H J 63 76 | 15 14 m 2H | 14 12 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)/C=C1\CC(=O)c2c(F)cc(F)cc21 | ir: 7 3 0 4 7 4 1 4 7 3 5 10 10 4 3 8 9 3 34 100 7 3 4 6 12 9 3 8 7 2 2 7 5 2 2 8 7 66 23 7 5 29 12 7 6 1 4 7 4 1 4 8 4 0 3 7 3 0 4 8 6 5 5 6 3 2 27 29 6 1 5 9 4 1 6 10 10 8 5 6 3 4 10 17 3 2 5 5 2 2 5 5 1 3 6 5 1 2 6 4 3 5 7 4 1 9 9 5 1 5 7 4 1 3 8 6 1 3 6 3 1 6 7 3 3 5 11 7 1 4 5 3 1 4 5 3 4 7 5 2 2 4 5 2 3 13 22 2 3 10 6 2 3 13 9 1 7 73 22 38 18 8 20 6 4 6 5 1 4 6 4 1 3 6 3 1 4 6 3 1 4 6 3 1 4 5 3 1 4 5 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 5 4 1 3 5 4 1 3 6 4 1 3 6 3 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 3 4 5 3 2 4 5 2 2 4 5 2 2 4 5 2 2 5 4 2 2 5 4 2 3 5 4 2 3 5 4 2 5 6 6 4 4 5 4 2 4 10 12 0 14 30 16 3 6 6 4 2 4 5 3 2 4 5 3 2 4 6 14 22 4 5 3 3 4 5 3 2 4 4 3 31 32 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 2 3 5 3 1; 1HNMR: 74 73 dd 1H J 22 121 | 72 72 s 2H | 70 69 td 1H J 21 121 | 62 62 t 1H J 9 | 41 41 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CC(C)(C)OC(=O)C1CC(=O)NCC1CCCCC1 | ir: 6 6 6 6 6 3 8 15 18 5 7 8 10 6 3 6 6 7 4 7 16 6 5 4 9 4 9 6 7 10 6 12 11 11 6 9 7 15 15 25 18 28 33 13 19 11 11 9 7 4 5 9 7 7 5 5 6 12 6 7 3 1 4 5 3 6 3 7 3 2 4 8 6 10 6 3 2 1 3 3 4 24 19 19 3 8 6 21 30 4 5 5 3 4 4 9 3 4 16 18 18 11 10 11 10 8 10 6 2 6 7 7 6 11 14 5 10 6 17 18 8 11 18 7 6 7 22 9 7 8 9 5 8 9 16 17 7 10 5 8 7 7 11 13 27 31 80 45 44 30 7 2 2 5 3 1 1 3 2 1 1 3 2 0 1 3 2 1 1 3 2 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 6 5 5 5 8 11 10 7 5 6 7 6 9 41 27 21 7 5 3 1 3 3 2 1 2 3 2 1 2 3 2 0 3 2 2 3 5 6 9 24 100 49 36 12 9 10 6 3 3 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0; 1HNMR: 69 68 t 1H J 57 | 38 37 t 1H J 71 | 32 31 m 4H | 28 27 dq 1H J 70 125 | 27 26 m 2H | 25 25 dd 1H J 71 157 | 18 17 pt 1H J 46 59 | 16 15 m 4H | 15 13 m 10H | 13 12 m 2H | 12 11 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](C)[C@@H](/C=C/C(=O)O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C | ir: 6 3 2 1 2 3 3 8 4 2 2 4 5 2 1 3 3 4 1 4 12 42 23 18 5 3 11 16 8 13 13 9 8 12 9 8 4 6 8 9 9 7 11 9 7 5 4 5 5 6 1 0 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 1 1 2 3 2 2 3 4 3 2 35 66 25 9 17 10 6 10 5 3 1 1 1 0 1 1 1 2 2 2 2 3 2 1 2 2 4 3 5 1 3 4 6 4 8 5 3 3 2 5 4 3 7 5 4 3 5 2 2 3 4 12 10 23 8 3 3 2 3 1 1 0 2 3 20 100 29 3 32 18 8 8 35 10 0 1 2 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 1 0 0 1 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 2 1 1 3 2 3 4 4 18 13 10 5 1 1 1 2 1 2 1 1 2 16 41 9 4 1 1 2 2 1 3 2 4 2 7 17 40 58 35 5 5 3 2 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 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 1; 1HNMR: 73 73 d 1H J 88 | 64 64 ddd 1H J 17 73 115 | 60 59 dd 1H J 10 115 | 58 57 d 1H J 71 | 44 43 m 2H | 18 17 ddtd 1H J 16 57 73 88 | 15 14 m 1H | 14 14 s 8H | 13 13 d 3H J 59 | 12 11 m 1H | 9 9 dd 3H J 14 71 | 9 8 td 3H J 15 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2c3c([nH]c2c1)CC1CCC3N1 | ir: 4 4 3 5 4 3 2 3 4 22 7 5 3 3 3 3 3 3 3 11 3 8 3 3 3 7 28 7 2 3 4 3 3 4 4 3 3 3 7 9 8 9 30 3 3 4 4 5 9 7 6 3 8 3 2 2 3 3 4 11 3 10 16 6 3 33 23 9 6 5 14 5 80 5 3 3 3 3 17 3 3 8 3 4 5 3 3 3 3 4 4 3 2 2 3 4 10 3 3 5 22 12 4 4 5 5 4 26 100 15 50 10 7 9 25 53 8 5 5 5 7 4 4 3 4 3 4 5 6 6 5 4 3 3 2 3 3 10 4 3 2 3 3 4 3 3 3 15 3 3 2 2 3 38 4 13 3 3 3 2 3 7 3 3 3 2 2 3 3 2 2 2 2 2 2 2 3 2 2 2 2 2 3 2 3 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 3 2 2 2 2 2 2 2 2 3 2 2 2 2 2 3 3 3 3 2 3 3 3 3 3 3 2 3 3 3 4 3 3 4 4 3 3 3 3 4 5 9 4 8 41 9 8 3 3 2 3 3 3 3 2 3 3 2 3 4 4 4 0 41 21 11 6 3 2 12 32 19 11 5 5 4 3 3 4 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 87 87 s 1H | 77 76 m 1H | 73 72 m 1H | 72 71 m 2H | 44 44 dt 1H J 31 54 | 41 40 t 1H J 56 | 34 33 dtt 1H J 30 45 58 | 29 28 dd 1H J 44 148 | 26 26 dd 1H J 46 148 | 23 22 m 1H | 21 20 m 2H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(Cc1ccccc1)C[C@@H]1CCNC1 | ir: 7 4 1 4 7 7 0 9 8 5 3 5 6 4 4 31 21 11 6 10 6 3 3 5 6 2 4 9 13 4 3 8 8 6 8 14 15 42 28 44 30 6 10 12 15 9 5 10 6 5 5 13 7 4 6 7 5 7 9 9 14 23 9 14 10 7 12 16 28 50 13 6 8 8 6 8 5 7 6 7 3 2 5 5 2 3 8 9 20 5 9 6 2 6 6 5 30 9 6 5 5 8 15 16 7 14 17 26 15 20 18 15 16 18 47 27 12 9 8 10 9 16 10 10 7 5 8 6 4 5 6 2 5 5 12 13 3 4 5 2 3 20 51 11 2 8 13 5 9 6 5 6 16 7 6 1 3 5 4 2 3 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 2 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 4 5 3 2 3 4 2 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 3 8 7 13 5 4 6 5 7 10 8 58 1 44 55 32 16 6 8 6 8 6 5 4 5 6 4 4 4 5 5 9 18 100 67 6 6 7 7 3 2 5 4 2 2 5 4 2 2 5 4 1 2 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 3 2 3 4 3 2 3 5 3 1 3 5 3 1; 1HNMR: 74 73 m 5H | 40 39 m 2H | 31 30 m 1H | 30 29 m 1H | 29 28 m 2H | 28 27 m 2H | 26 25 dd 1H J 72 136 | 22 21 ddtd 1H J 14 28 55 82 | 19 18 m 1H | 17 16 dddd 1H J 12 32 64 131 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(Oc4ccc(C#N)cc4)n3)cc21 | ir: 2 4 5 4 1 5 22 4 1 2 3 2 0 2 2 1 1 1 2 1 0 2 3 7 3 7 8 2 2 2 2 4 11 14 9 5 5 15 5 8 4 16 14 2 5 16 10 82 100 7 3 0 2 5 8 24 46 13 10 7 6 3 6 4 5 11 7 6 7 11 2 7 2 2 1 1 3 3 3 21 10 7 2 2 3 3 7 4 3 2 1 1 3 2 1 1 2 2 3 2 7 2 2 5 3 2 1 1 2 1 2 3 5 2 1 2 3 4 4 11 21 9 8 5 3 3 3 4 6 5 5 22 8 5 2 5 18 26 70 27 5 3 1 3 5 24 21 17 2 4 2 6 15 22 70 86 45 16 5 5 4 2 2 2 4 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 14 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 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 3 2 1 3 2 2 2 2 2 3 4 2 4 8 12 13 33 42 29 22 10 6 7 4 2 1 2 2 1 1 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 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 80 80 d 1H J 21 | 78 78 dd 1H J 21 87 | 77 76 m 5H | 75 75 t 1H J 75 | 72 71 m 2H | 67 66 dd 1H J 12 76 | 39 39 s 2H | 35 35 s 3H | 10 10 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NCc1nc2c(c(=O)[nH]1)COCC2)c1ccc(F)cc1 | ir: 2 0 1 0 2 1 1 4 2 2 0 1 0 1 6 19 4 5 2 1 1 0 1 1 1 1 6 4 5 13 3 10 1 4 5 2 1 0 2 4 8 7 5 8 20 57 80 27 67 22 6 9 3 19 22 23 8 28 17 5 6 2 2 2 1 0 5 16 7 7 5 7 3 3 2 2 3 6 10 8 1 0 0 0 1 1 1 2 2 0 1 1 1 1 2 5 7 4 2 3 1 3 2 4 5 8 4 4 4 1 2 1 2 4 2 6 11 51 10 3 10 7 1 2 4 3 2 7 24 28 14 4 7 2 10 4 2 5 4 6 5 1 3 3 14 5 13 22 20 14 4 2 6 0 1 1 0 1 1 10 100 14 10 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 3 2 2 2 3 1 1 2 5 10 4 14 34 3 11 2 2 4 2 1 1 0 1 1 2 1 2 3 3 7 5 15 95 23 15 6 5 56 21 10 1 0 2 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 70 70 m 2H | 43 42 m 3H | 38 38 m 3H | 37 36 m 2H | 30 29 dd 2H J 49 57 | 15 14 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc2c(c1)cnn2-c1ccnc(NC2CCC3(CC2)OCCO3)n1 | ir: 7 9 11 11 10 5 9 5 6 6 5 11 17 18 19 10 10 6 18 14 16 15 5 4 5 10 5 35 9 14 10 14 9 7 13 13 18 48 52 14 9 8 8 9 7 37 40 9 14 3 4 10 19 4 4 6 4 6 6 4 8 12 7 7 5 25 9 9 12 4 10 5 5 17 27 9 10 4 5 3 3 4 3 4 4 4 8 13 5 5 6 10 6 2 5 7 11 7 11 27 5 7 37 6 6 10 10 9 30 14 5 8 8 7 7 7 7 4 4 6 8 8 19 15 12 5 8 9 7 8 8 8 16 27 15 7 13 18 90 20 13 6 8 8 12 27 57 23 29 62 25 8 6 10 11 20 9 0 66 47 10 13 7 0 3 4 3 1 2 3 2 1 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 2 2 2 2 2 2 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 3 3 3 4 3 3 4 7 6 5 5 5 5 5 7 11 14 16 22 36 28 19 7 3 3 3 3 4 4 3 3 3 2 3 3 3 4 4 4 4 4 6 8 19 100 69 19 8 9 7 3 3 4 3 2 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 89 88 d 1H J 49 | 84 83 d 1H J 21 | 81 80 m 1H | 80 80 m 1H | 76 76 m 2H | 74 73 ddd 1H J 15 68 82 | 59 59 d 1H J 66 | 42 41 dp 1H J 53 66 | 39 39 s 3H | 21 20 m 2H | 19 16 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c1C | ir: 3 2 2 3 2 2 1 3 2 2 2 4 5 4 3 2 1 2 2 2 2 2 8 5 2 4 32 14 5 8 4 2 2 1 1 2 4 1 1 2 7 1 1 4 1 1 3 2 1 1 1 1 1 1 2 2 2 4 4 3 4 4 12 15 5 10 16 22 44 31 44 38 15 6 6 10 2 2 4 5 1 0 2 3 1 1 2 2 1 2 4 6 3 2 3 2 1 2 6 2 3 2 2 1 0 2 11 2 1 2 3 2 4 3 5 8 6 9 14 20 5 9 5 9 8 4 3 5 6 4 4 4 5 6 6 12 23 44 19 13 10 7 8 4 100 5 1 2 13 4 2 1 1 2 1 0 1 2 2 1 1 2 6 6 2 2 4 2 3 2 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 3 1 5 4 3 1 2 2 3 4 2 6 7 13 18 25 13 56 28 20 88 13 10 8 9 9 6 1 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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; 1HNMR: 67 67 s 1H | 61 60 ddt 1H J 55 112 168 | 54 53 m 1H | 53 52 ddt 1H J 13 25 169 | 45 45 dt 2H J 14 57 | 23 23 s 2H | 22 22 s 2H | 14 14 d 19H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)NC(=O)c1ncccc1CCc1ccccc1 | ir: 6 2 4 3 7 3 4 5 6 2 0 1 2 1 4 3 2 1 0 2 2 0 1 3 2 4 1 5 5 4 11 26 12 9 8 21 100 44 51 28 42 26 9 6 12 16 9 3 8 1 3 8 2 2 2 2 1 0 2 4 12 12 12 10 3 5 15 4 4 7 2 2 1 1 1 2 1 6 6 1 1 1 1 2 10 11 1 4 2 7 3 2 3 3 3 3 0 3 6 3 1 3 3 1 0 2 2 2 3 8 5 3 3 4 2 2 1 2 3 6 4 5 8 7 10 38 35 16 4 6 8 5 2 4 10 16 3 4 9 8 7 28 28 46 13 11 10 14 15 4 6 14 6 4 6 17 3 4 4 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 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 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 3 1 2 2 4 2 2 3 3 2 4 7 6 32 11 15 64 26 13 7 4 2 1 2 3 2 2 2 2 1 1 2 1 2 1 1 2 5 4 45 72 36 12 7 3 3 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 86 dd 1H J 21 45 | 76 75 ddt 1H J 9 21 79 | 74 74 dd 1H J 46 79 | 74 74 s 1H | 73 72 m 3H | 72 71 m 2H | 31 30 tt 2H J 9 88 | 29 28 tq 2H J 8 89 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC12CC2 | ir: 4 5 5 2 1 3 5 4 2 3 6 13 4 6 11 8 6 6 10 5 5 3 3 6 59 15 12 5 11 7 5 2 1 9 4 3 6 6 12 4 3 14 11 10 14 7 8 38 9 10 5 5 6 7 21 64 19 12 9 7 11 7 5 2 3 6 7 13 18 8 7 4 5 8 20 33 9 31 96 15 15 25 8 14 9 5 7 11 4 7 7 7 11 7 5 6 4 4 4 4 6 7 7 13 12 6 1 13 11 4 0 2 3 4 1 2 4 4 2 3 5 6 1 10 7 8 9 17 19 19 51 34 9 12 22 93 48 10 4 5 7 3 2 10 43 2 7 24 62 31 7 8 7 15 5 3 4 2 2 7 18 3 2 46 3 0 2 3 2 0 1 3 1 0 2 4 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 2 1 0 2 2 1 1 2 2 3 1 2 2 1 1 2 2 0 1 3 2 0 1 2 2 0 1 2 2 0 1 3 1 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 4 2 1 2 4 3 5 5 23 12 1 6 4 4 24 15 18 27 29 12 4 3 3 8 100 14 13 45 25 18 28 13 10 10 7 8 57 54 6 4 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 1 2 3 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 87 87 d 1H J 18 | 81 80 d 1H J 121 | 44 43 pd 1H J 18 63 | 39 39 d 1H J 124 | 36 35 d 1H J 123 | 35 35 s 2H | 33 32 t 1H J 36 | 23 23 d 2H J 37 | 13 12 m 2H | 12 11 m 2H | 10 10 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nc(N3CCc4c(cccc4C(=N)N4CCOCC4)C3)[nH]c(=O)c2cc1OC | ir: 4 4 3 3 4 2 2 2 2 1 2 2 1 3 2 2 2 3 5 3 4 3 2 2 2 2 1 2 2 2 3 4 2 3 3 2 3 4 7 16 7 1 3 4 4 15 81 6 2 4 2 0 3 4 2 0 2 2 2 2 4 4 3 3 2 2 3 4 7 6 2 3 4 7 5 2 2 2 6 6 2 3 2 1 2 2 3 4 2 3 4 3 2 2 2 10 4 5 7 5 2 3 4 4 6 2 1 1 2 1 2 3 5 3 1 1 2 2 6 5 4 3 5 5 2 1 2 3 2 2 1 2 3 8 14 5 5 3 4 5 5 2 4 6 12 6 7 5 29 5 1 1 3 8 10 2 2 3 4 6 100 16 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 2 2 5 3 4 16 20 5 2 1 1 2 1 1 1 1 1 1 1 1 5 14 2 2 2 2 3 2 7 24 8 4 1 4 3 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; 1HNMR: 86 86 s 1H | 74 73 dd 1H J 13 80 | 73 73 s 1H | 72 72 dq 1H J 9 83 | 72 71 m 1H | 69 68 s 1H | 67 66 s 1H | 45 45 d 2H J 7 | 39 39 s 3H | 39 39 s 3H | 38 37 m 4H | 37 36 t 2H J 49 | 36 35 m 4H | 30 29 td 2H J 18 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Cc2cc(Br)ccc2Oc2ccccc21 | ir: 1 2 1 1 2 2 1 1 2 1 0 2 5 1 2 1 1 1 7 2 1 1 3 2 4 1 0 2 8 5 1 1 1 0 1 1 1 0 2 1 9 9 1 5 22 1 1 1 1 1 1 1 2 8 26 2 4 1 1 1 1 1 1 1 1 0 1 6 10 1 1 1 1 0 1 2 2 1 1 1 1 5 2 2 1 1 1 1 1 1 3 2 0 1 2 4 1 1 1 2 1 1 1 1 0 1 3 29 3 1 1 2 1 1 1 1 3 2 1 1 2 1 2 10 4 1 4 2 1 1 1 1 1 2 1 2 3 3 76 0 0 4 6 2 2 3 5 5 10 5 4 5 11 2 1 13 1 2 1 2 3 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 1 1 1 1 3 1 3 4 9 23 100 14 5 2 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 dd 1H J 15 79 | 76 75 m 2H | 74 74 m 1H | 73 72 td 1H J 12 77 | 72 72 dd 1H J 12 79 | 70 69 d 1H J 89 | 44 43 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1c2ccccc2c2cc(NC(=O)C3CCC3C(=O)Nc3ccc(C#N)c(Cl)c3)ccc21 | ir: 10 7 0 7 11 6 2 6 10 4 1 9 10 7 1 7 9 6 2 12 15 6 2 9 13 10 4 11 17 9 17 10 11 4 4 12 16 18 9 21 19 14 41 35 27 10 13 10 6 2 7 9 9 6 30 33 31 10 9 9 5 0 6 10 6 4 18 58 28 6 6 6 5 5 14 9 5 5 7 8 3 4 9 9 5 6 7 8 5 4 9 9 6 10 27 10 5 19 17 17 17 15 9 13 0 21 11 6 3 6 10 6 1 6 8 8 3 8 9 7 5 7 8 6 4 9 11 8 16 9 10 4 3 6 7 5 5 15 19 19 8 17 11 9 29 100 63 12 14 28 19 5 14 35 16 5 6 9 7 5 10 27 11 10 8 9 6 1 4 9 5 1 5 9 4 1 5 9 4 1 5 8 8 1 5 7 4 2 6 7 3 2 6 7 3 2 6 7 3 3 6 6 3 3 7 6 2 3 7 6 2 3 7 6 2 4 7 5 2 4 7 5 1 4 8 5 1 4 8 5 1 5 8 4 2 5 8 4 2 5 7 4 2 5 7 4 2 6 7 3 2 6 6 3 3 6 6 3 3 6 6 2 3 7 6 3 4 7 6 2 4 7 6 3 4 8 7 6 10 10 6 11 14 18 11 18 64 67 47 13 13 13 7 3 9 9 5 4 6 8 4 4 6 8 6 5 6 6 11 38 84 59 55 14 8 9 3 4 7 6 2 3 7 6 2 3 7 5 2 4 7 5 2 4 8 6 3 4 8 5 1 4 8 5 1 5 7 4 2 5 7 4 2 5 7 4 2 5 7 4 2 5 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 5 3 4 7 5 2 4 7 5 2 4 7 5 2 4 7 4 2; 1HNMR: 92 91 s 1H | 89 89 s 1H | 82 81 m 1H | 81 81 d 1H J 21 | 79 79 dd 1H J 15 65 | 78 77 d 1H J 21 | 77 76 d 1H J 85 | 76 75 m 2H | 75 74 m 2H | 73 73 ddd 1H J 12 65 75 | 43 42 q 2H J 51 | 34 33 m 2H | 22 21 m 2H | 19 19 m 2H | 14 13 t 3H J 52 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(F)(F)F)ccc1Br | ir: 3 2 1 4 3 2 4 3 1 1 1 1 2 1 1 2 9 2 1 2 2 1 1 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 2 0 4 2 1 5 100 8 2 3 1 0 2 2 1 4 2 2 3 8 11 10 3 2 2 2 1 1 1 1 1 1 1 1 2 4 2 1 1 3 8 5 2 2 0 0 3 4 4 22 29 18 10 6 0 1 3 1 0 1 2 2 1 17 23 6 2 8 12 7 5 3 2 1 1 2 6 4 8 8 2 2 1 1 1 1 1 1 1 1 1 17 20 1 1 1 1 1 1 4 10 6 3 0 1 3 3 1 1 1 1 0 1 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 1 19 32 14 7 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 d 1H J 73 | 74 74 m 1H | 72 71 dq 1H J 9 19 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1OC(=O)COC(=O)CCCC(=O)O | ir: 2 4 2 4 1 4 12 3 2 2 6 4 2 7 3 3 3 10 4 19 12 80 10 14 5 5 4 7 5 2 3 2 3 2 1 2 2 3 2 2 2 2 5 2 6 3 4 3 1 2 3 2 2 3 3 2 4 2 4 1 4 1 2 1 3 2 3 2 3 5 1 2 3 2 7 4 16 26 31 64 14 7 4 3 3 6 6 5 3 3 4 4 2 2 9 7 6 7 3 3 2 12 8 6 9 4 4 2 2 2 2 2 9 18 6 7 7 3 11 18 18 12 9 3 10 10 5 5 1 6 2 3 2 2 3 7 8 4 4 7 8 4 12 12 68 57 2 2 4 0 1 2 2 0 0 2 1 0 1 7 100 2 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 4 9 4 4 5 4 4 6 5 5 16 19 14 10 8 2 2 2 1 1 1 3 2 20 58 13 5 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 57 57 dp 1H J 9 18 | 48 46 m 3H | 25 24 td 5H J 52 89 | 24 21 m 5H | 20 18 m 3H | 18 17 tddd 2H J 25 49 63 131 | 16 12 m 13H | 9 9 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNS(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 | ir: 3 2 3 4 7 11 5 2 7 13 12 5 4 2 1 1 2 1 1 2 3 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 4 5 7 2 5 6 6 6 9 5 6 15 11 9 7 8 12 28 31 11 11 13 5 11 5 4 3 1 3 5 7 10 9 15 7 4 6 2 4 5 12 15 11 2 4 3 2 1 3 3 2 70 100 7 5 6 5 5 3 2 2 3 2 3 5 4 7 6 19 21 19 25 5 14 12 14 24 15 4 3 10 5 2 6 7 3 4 4 5 3 6 8 12 14 10 31 6 7 8 9 6 11 8 5 5 6 2 4 4 5 1 4 22 23 4 3 1 1 2 3 2 1 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 2 2 0 2 2 2 1 1 2 2 1 2 9 11 4 1 1 1 1 1 1 1 2 1 3 1 1 2 2 3 6 4 4 3 6 17 14 29 59 50 17 10 4 5 4 2 2 3 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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: 53 52 q 1H J 62 | 51 51 d 1H J 104 | 40 39 m 1H | 38 38 dt 1H J 14 108 | 36 35 m 2H | 35 34 dddd 1H J 18 53 70 127 | 27 26 d 3H J 62 | 21 20 dddd 1H J 34 53 72 121 | 19 18 ddt 1H J 52 72 123 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(C)c(=O)cc1Nc1ccc2ccccc2c1Cl | ir: 7 2 2 3 0 3 2 1 3 2 3 1 2 5 17 6 6 1 1 2 5 1 1 15 1 1 7 6 9 2 4 10 3 2 1 1 1 2 3 2 13 18 35 34 11 5 3 5 3 2 1 1 1 5 4 24 19 2 3 1 2 3 5 3 2 3 3 6 13 30 41 20 7 3 7 6 2 2 1 1 1 1 1 1 5 2 1 1 1 1 1 2 2 1 1 1 1 1 2 6 2 2 1 1 9 60 5 3 1 1 2 2 2 9 7 2 1 17 8 11 5 2 2 3 8 13 6 4 6 9 2 7 5 3 16 2 4 4 2 1 1 2 11 5 2 2 2 22 1 9 8 1 1 2 3 3 10 25 26 90 5 3 2 3 1 2 12 37 1 2 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 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 3 1 1 1 1 1 1 2 1 1 2 2 2 6 6 4 9 14 26 23 16 9 1 2 2 1 1 1 1 1 1 1 1 0 2 1 1 3 12 9 38 5 100 36 7 3 3 4 3 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 87 q 1H J 9 | 84 83 s 1H | 81 80 m 1H | 78 78 m 2H | 75 75 td 1H J 12 74 | 74 74 m 1H | 73 73 d 1H J 82 | 61 61 s 1H | 43 43 q 2H J 71 | 34 34 d 3H J 11 | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cnc(Br)c(C(C)C)n1 | ir: 6 8 53 38 31 16 4 6 7 6 0 3 8 13 52 36 3 2 3 1 1 2 4 2 1 1 1 0 1 1 1 0 1 2 5 6 2 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 11 2 1 1 1 1 1 1 1 1 1 3 11 17 46 37 5 7 7 3 1 1 2 2 1 17 100 12 5 4 8 18 3 1 2 1 1 2 2 5 5 6 29 7 16 10 7 2 3 1 1 2 1 7 7 6 16 14 39 9 12 4 2 2 3 7 11 9 11 2 1 1 1 1 1 1 1 1 1 1 6 6 2 32 8 4 2 1 1 1 1 1 0 1 1 1 1 4 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 4 1 1 1 1 1 1 1 2 2 3 7 9 6 15 8 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 1 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 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 87 s 1H | 39 39 s 3H | 31 30 dq 1H J 70 142 | 14 14 d 7H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCC(C)(C)CO | ir: 1 5 10 6 15 8 20 7 6 9 4 2 3 2 3 2 1 2 3 2 2 3 8 6 5 4 3 1 2 2 2 1 2 2 3 1 1 6 5 5 7 3 2 1 1 2 2 2 3 3 7 4 3 4 4 1 3 6 7 7 6 7 4 7 5 25 8 3 5 5 4 8 14 17 25 17 26 20 5 6 6 4 6 11 37 42 63 45 49 39 44 16 15 19 13 12 6 5 4 4 4 3 2 4 5 3 2 2 4 2 0 2 3 2 1 1 2 4 8 10 5 11 2 5 4 4 1 2 5 3 2 4 4 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 1 1 2 2 0 2 2 1 0 1 2 1 0 1 6 4 4 3 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 3 6 9 9 7 8 5 6 5 3 5 17 13 20 10 10 4 4 7 6 7 14 39 62 100 74 20 12 9 5 6 13 10 21 8 4 2 3 5 4 4 4 5 6 4 7 7 5 4 3 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 35 34 d 2H J 54 | 27 26 t 1H J 54 | 24 24 d 2H J 26 | 20 20 t 1H J 25 | 10 10 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCn1c(O)nc2cc(C3=NNC(=O)CC3)ccc21 | ir: 7 5 7 13 18 14 11 10 49 27 0 15 28 53 24 34 21 19 10 11 9 5 6 6 16 13 17 18 30 73 17 12 9 10 6 5 6 10 7 8 10 15 16 15 17 10 10 16 20 15 34 24 11 18 25 16 17 11 14 10 12 25 14 7 8 10 11 5 13 18 9 98 22 13 15 15 10 8 12 7 10 17 20 23 9 6 7 6 7 7 10 7 6 6 6 6 11 8 6 6 5 5 6 5 4 6 8 8 7 13 5 9 15 26 12 12 7 8 9 9 11 13 19 9 7 10 13 13 12 16 39 28 35 34 34 100 18 17 11 6 8 22 15 13 33 58 9 16 6 6 5 4 7 5 5 8 6 11 61 7 5 6 4 4 7 6 5 3 4 5 4 4 4 5 4 3 4 4 4 3 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 5 4 3 4 4 4 3 4 4 4 4 4 5 4 3 4 4 4 3 4 5 4 4 4 4 4 4 4 4 4 4 5 5 4 4 4 4 3 4 5 5 4 4 5 6 5 5 9 7 5 6 6 6 5 5 9 28 16 9 32 16 5 5 7 5 3 6 9 16 34 18 12 28 46 34 15 7 8 15 14 13 76 90 39 54 24 11 14 7 7 6 6 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3; 1HNMR: 95 95 s 1H | 77 77 d 1H J 21 | 75 75 dd 1H J 22 81 | 75 74 d 1H J 80 | 68 68 s 1H | 43 42 t 2H J 33 | 32 31 tt 2H J 33 64 | 30 30 m 2H | 26 25 m 2H | 19 18 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(-c2nc(CCl)c(C)o2)c1 | ir: 25 12 8 19 6 55 16 9 7 7 4 2 3 3 4 12 27 13 4 3 1 3 1 4 2 1 2 3 9 9 40 16 39 28 10 4 2 3 4 3 3 2 3 2 6 16 15 56 62 7 2 0 3 3 1 0 1 4 12 7 8 11 9 5 5 2 4 7 32 6 2 1 2 2 4 7 4 17 5 7 2 4 5 2 2 3 3 2 3 2 1 1 1 1 1 1 1 4 5 3 2 6 2 3 7 8 7 7 15 7 11 8 4 3 5 37 63 29 33 6 12 24 27 11 19 28 39 52 32 13 5 3 2 1 1 2 2 1 0 2 11 17 12 3 6 17 100 36 5 2 2 1 1 2 1 1 7 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 1 2 2 2 1 5 2 3 3 4 4 5 5 51 16 41 65 59 24 13 4 3 3 3 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 84 84 t 1H J 21 | 81 80 m 2H | 76 75 dd 1H J 78 102 | 46 46 s 2H | 39 39 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C[C@@H]1C[C@@H]2CC[C@H]1O2 | ir: 12 12 7 6 2 5 4 2 6 10 10 8 3 15 4 1 0 2 2 1 0 2 3 1 1 4 4 19 9 6 3 1 1 7 4 1 1 3 2 1 3 5 2 1 2 3 2 2 4 9 4 3 4 3 11 8 14 30 20 2 4 18 11 10 3 14 4 8 4 7 3 3 2 3 16 9 7 4 8 13 20 11 1 1 2 4 3 2 3 2 1 1 3 8 2 4 4 3 5 15 41 23 15 7 9 6 24 42 14 13 12 8 3 6 8 6 19 5 5 6 7 5 16 8 10 8 5 4 3 13 6 4 6 16 9 5 5 2 2 7 3 2 2 83 100 69 3 3 2 2 2 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 3 2 4 3 3 16 7 9 20 14 14 20 26 42 36 11 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 44 43 m 1H | 42 41 dd 1H J 23 37 | 37 36 s 2H | 27 26 dd 1H J 79 159 | 25 23 m 2H | 20 20 ddd 1H J 22 45 134 | 20 19 m 2H | 18 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CSC1CCCC1 | ir: 70 27 17 9 7 8 5 6 5 7 5 3 2 3 6 3 1 5 4 6 12 15 15 22 16 13 5 2 2 4 4 2 3 3 4 2 2 6 8 6 7 9 8 6 8 14 4 2 3 8 7 8 6 7 4 0 3 7 7 3 5 6 8 28 8 4 3 2 4 3 2 3 11 13 18 42 6 5 2 1 3 3 3 2 5 4 5 4 7 8 6 5 4 7 11 15 15 12 8 30 22 31 9 7 7 5 9 26 66 18 32 47 24 51 41 20 30 17 12 13 38 75 61 16 13 12 4 13 17 5 3 4 4 3 5 3 3 4 3 4 3 6 17 70 82 36 11 7 6 1 2 4 4 0 2 4 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 2 2 3 3 3 2 3 3 2 3 4 4 2 2 7 6 8 9 14 20 38 16 34 12 13 18 20 28 89 100 24 8 0 6 5 4 1 3 4 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 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 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 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 2 3; 1HNMR: 42 41 q 2H J 66 | 34 34 s 2H | 30 30 p 1H J 35 | 19 18 m 2H | 18 16 m 2H | 17 15 m 4H | 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. |
Cc1ccc2[nH]c3c(c2c1)C(C)N(C)C(C)C3 | ir: 16 9 39 7 6 3 6 6 5 10 1 29 48 1 1 1 0 2 6 3 1 1 1 1 2 5 43 22 3 1 1 1 15 1 19 5 1 2 1 1 2 1 1 1 2 5 3 2 2 1 1 1 82 15 3 3 7 10 4 1 2 3 3 1 2 2 7 10 4 3 6 28 21 15 5 10 8 24 11 2 2 5 2 2 1 5 44 38 12 9 7 3 27 8 5 4 5 7 12 24 9 8 3 3 6 5 5 3 45 72 2 2 5 3 1 7 5 6 6 4 1 4 9 3 16 4 16 11 6 4 8 7 5 1 1 1 5 1 1 1 2 4 1 1 1 0 0 9 6 1 0 0 1 5 6 39 4 3 1 1 2 2 1 5 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 2 8 2 2 1 1 1 2 2 2 3 3 2 3 11 22 9 6 35 8 6 3 2 2 2 3 1 1 1 1 2 2 1 1 0 1 1 2 3 3 1 2 4 6 100 50 20 7 12 2 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 75 75 m 1H | 71 71 d 1H J 70 | 70 70 m 1H | 37 36 qq 1H J 16 66 | 35 34 dqdd 1H J 15 51 66 81 | 30 29 dd 1H J 68 135 | 28 27 dd 1H J 68 137 | 25 24 d 3H J 8 | 24 24 t 3H J 15 | 15 14 d 3H J 66 | 12 11 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1cccc(-c2ccc(OCc3ccccc3)cc2)c1 | ir: 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 16 9 4 4 3 2 2 3 2 4 7 5 3 1 1 5 18 24 3 2 1 1 1 1 2 14 9 5 1 1 1 2 1 1 5 12 6 5 14 3 2 21 2 0 1 3 3 3 3 3 1 1 2 1 1 2 8 3 5 11 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 5 11 2 1 2 2 2 1 2 3 1 1 1 1 1 1 2 6 6 2 3 4 35 5 5 6 7 2 10 9 20 2 3 4 23 8 4 3 1 2 2 1 1 1 1 1 1 2 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 1 3 6 6 7 35 100 29 14 12 5 3 2 2 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 76 t 1H J 21 | 76 75 m 2H | 75 75 ddd 1H J 11 22 77 | 75 74 ddd 1H J 13 22 81 | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 73 72 t 1H J 78 | 71 71 m 2H | 51 50 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)c2c(=O)[nH]c(-c3ccc(O)cc3)nc2c1 | ir: 1 2 3 2 1 1 3 2 1 2 3 4 1 2 2 1 1 2 4 3 4 3 2 1 2 6 5 0 1 1 1 0 1 4 2 2 2 2 4 0 18 7 3 2 3 3 6 31 23 2 2 2 2 0 7 14 3 2 2 1 2 1 1 2 2 4 24 9 6 10 5 6 4 2 2 3 2 4 5 12 12 10 12 2 3 1 1 2 8 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 1 1 1 2 2 1 2 1 3 1 1 2 2 2 2 1 1 3 2 2 3 1 1 0 1 2 4 3 1 1 1 1 2 5 2 21 9 2 1 1 2 4 3 3 2 2 1 2 1 1 1 1 2 3 18 36 50 32 4 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 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 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 2 2 1 5 23 12 3 1 0 2 6 6 100 10 7 1 1 2 1 1 1 1 2 1 1 1 2 3 42 12 6 6 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1; 1HNMR: 85 85 s 1H | 78 77 m 3H | 69 69 m 2H | 66 66 d 1H J 20 | 65 65 d 1H J 22 | 39 39 s 3H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc(-c2nc(Cl)cc(COCc3ccccc3)n2)cc1 | ir: 2 2 2 2 1 2 2 2 3 2 3 2 1 2 3 3 1 1 2 1 1 2 2 1 1 2 2 1 2 2 3 2 1 3 4 1 2 2 5 9 8 4 3 2 2 2 2 2 3 20 81 10 2 8 6 1 4 3 2 1 2 4 3 2 12 14 24 5 8 7 7 2 2 4 1 1 2 2 1 2 2 2 1 1 2 2 7 7 2 3 1 2 2 2 2 2 3 4 11 7 14 2 0 1 3 2 0 1 3 2 0 3 94 10 5 1 0 1 14 3 3 3 3 3 3 4 2 3 2 2 3 24 3 3 2 5 3 1 2 2 3 15 62 15 27 3 3 2 2 2 3 2 2 5 2 4 20 5 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 1 2 2 2 5 8 3 12 100 17 5 3 1 2 3 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 81 m 2H | 78 77 dq 2H J 14 118 | 74 73 m 5H | 70 70 t 1H J 10 | 47 47 d 2H J 10 | 46 46 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(OCC(C)(C)O)ccc1C#N | ir: 10 6 6 11 34 21 7 6 6 8 4 6 6 8 6 6 8 6 4 4 4 4 4 4 4 4 5 5 5 5 9 6 5 4 7 7 4 8 13 15 43 19 7 4 4 4 4 3 4 4 4 4 7 23 30 21 4 4 6 8 19 27 7 9 7 4 5 8 13 35 12 6 4 5 8 6 8 23 58 25 7 6 5 5 5 4 7 21 11 7 7 5 7 5 7 16 12 6 15 7 4 5 6 6 7 13 23 10 8 8 6 5 4 4 4 5 5 8 8 10 8 8 14 6 5 5 5 5 7 9 20 15 8 5 6 7 10 77 13 7 4 5 4 3 14 50 5 5 5 4 100 13 4 5 5 8 9 19 8 4 4 4 4 3 3 4 4 3 3 4 4 3 4 5 3 2 4 6 3 0 5 13 2 17 2 0 5 5 3 2 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 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 3 4 3 3 4 4 3 3 4 4 4 5 4 4 4 4 4 4 4 5 5 9 6 5 4 4 6 6 4 5 4 5 8 9 18 20 18 12 30 18 12 9 6 6 6 16 74 21 5 6 5 4 3 4 4 4 4 4 4 4 3 4 3 3 3 3 3 3 3 4 4 3 3 4 4 4 3 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 77 76 d 1H J 79 | 68 68 d 1H J 79 | 42 41 s 2H | 32 32 s 1H | 25 25 s 3H | 13 13 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccncc1 | ir: 1 2 2 1 3 1 2 2 4 5 3 2 2 5 7 1 4 2 3 2 2 6 14 19 32 4 3 2 3 2 1 1 2 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 4 2 1 1 1 1 1 1 1 1 2 2 2 2 3 1 2 18 8 4 3 2 3 3 52 1 1 1 2 1 1 1 1 1 6 2 2 2 1 1 1 2 6 6 1 8 2 1 2 1 1 1 2 3 5 1 0 10 0 5 3 18 2 1 1 1 1 2 6 2 1 3 2 1 1 2 2 1 1 1 1 1 1 1 7 2 1 6 24 4 1 1 2 2 2 1 1 1 4 5 1 1 1 1 4 5 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 4 5 11 9 11 4 2 1 1 1 1 5 100 7 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 m 2H | 81 81 t 1H J 21 | 77 76 m 1H | 75 75 d 1H J 109 | 75 74 d 1H J 21 | 72 72 dt 2H J 9 42 | 58 57 d 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(-c2c(-c3ccc(Cl)cc3)cn[nH]c2=O)cc1 | ir: 2 2 2 2 4 4 4 5 6 3 3 4 3 3 2 3 3 8 5 2 2 3 3 2 2 3 4 8 4 3 2 2 3 5 8 5 3 1 14 3 2 8 17 3 4 4 3 5 4 2 100 11 4 8 50 0 9 6 11 0 2 3 2 1 2 6 3 1 8 12 2 1 2 2 2 2 19 6 9 9 3 4 3 2 2 4 2 2 3 9 15 2 2 2 2 2 2 2 2 2 2 2 1 1 2 5 2 2 2 2 2 2 2 3 0 19 12 5 3 2 1 2 5 5 6 4 2 2 2 2 2 1 1 2 3 11 5 2 2 2 2 3 7 41 4 4 12 12 10 4 1 8 8 2 4 3 2 3 2 2 62 7 42 13 3 0 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 3 2 3 9 18 63 11 5 6 3 3 4 3 2 2 2 2 1 2 2 2 2 2 2 2 2 5 6 2 18 78 5 2 5 3 2 2 2 3 2 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1; 1HNMR: 79 79 m 2H | 78 78 s 1H | 78 78 m 5H | 76 76 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OCC(COc2cccc(Cl)n2)O1 | ir: 2 3 4 3 17 14 5 2 3 2 6 9 5 2 6 5 3 3 2 2 3 1 3 2 1 2 2 1 2 3 2 3 11 6 4 2 1 1 1 0 1 2 2 1 7 100 92 8 11 8 6 7 3 4 4 4 6 9 4 10 6 2 3 14 12 5 6 9 6 9 4 3 2 2 4 8 4 20 9 2 4 6 4 2 1 1 1 1 1 1 2 1 2 4 3 2 4 4 13 7 15 16 9 13 7 6 3 3 3 4 2 2 1 1 2 2 1 3 3 3 1 2 3 4 3 11 20 15 10 6 2 3 4 2 3 8 96 64 21 1 0 3 7 5 1 1 1 1 1 1 2 2 5 41 61 42 4 4 3 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 1 3 3 3 3 2 3 5 6 6 17 12 5 40 56 25 8 5 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 t 1H J 79 | 71 71 dd 1H J 12 78 | 67 67 dd 1H J 12 80 | 45 44 dd 1H J 46 132 | 43 42 m 2H | 40 40 dd 1H J 35 116 | 38 37 dd 1H J 35 116 | 14 14 s 3H | 14 13 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC1CN(S(=O)(=O)c2ccccc2)CC(COC)N1Cc1ccccc1 | ir: 1 4 6 5 2 4 8 5 2 7 8 3 2 5 13 9 3 16 4 2 1 2 2 1 1 2 2 2 6 4 4 29 21 7 2 1 5 10 3 11 16 16 15 2 1 4 2 0 2 3 2 0 2 2 6 7 9 4 2 0 3 5 6 5 3 4 3 12 15 6 3 1 3 5 3 0 7 12 12 9 24 8 2 4 13 33 14 19 4 7 2 2 2 3 3 4 4 8 5 4 5 6 7 3 3 2 1 1 2 1 1 1 2 1 0 1 3 2 1 2 15 3 1 3 3 2 1 2 4 2 1 4 4 2 4 15 4 2 2 2 2 4 23 23 7 3 3 5 2 1 1 2 3 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 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 2 2 2 2 1 1 2 3 2 3 11 8 16 100 18 19 5 1 2 3 2 1 2 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2; 1HNMR: 80 79 tt 1H J 15 75 | 78 77 m 2H | 77 76 m 2H | 74 72 m 5H | 38 37 dt 1H J 9 124 | 36 35 m 5H | 34 33 m 4H | 33 33 s 6H | 31 30 p 2H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-c1ccc(Cn2cc(C(=O)O)c(=O)c3c2CCCC3O)cc1 | ir: 8 6 4 6 12 7 21 15 26 21 15 10 12 21 23 15 30 14 9 26 8 84 52 22 11 3 4 8 9 2 3 6 6 2 2 8 10 2 4 9 5 1 18 11 10 4 5 13 7 2 23 63 35 10 10 11 13 0 11 5 4 2 5 7 5 4 6 8 6 3 8 8 6 11 10 11 54 48 24 10 1 1 6 8 2 8 19 12 16 38 34 19 14 10 7 5 3 6 7 4 2 3 7 5 3 4 5 4 2 6 8 5 1 4 6 4 4 5 8 6 3 4 7 5 6 20 8 8 2 4 5 3 2 4 4 3 12 18 8 10 6 6 7 3 7 8 7 24 31 16 6 3 4 7 20 12 9 7 8 2 3 9 28 18 4 4 3 1 2 4 3 0 3 4 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 4 5 3 1 3 4 3 1 3 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 3 4 4 2 4 6 4 2 4 5 5 2 5 6 10 4 14 87 33 2 9 11 5 3 41 12 100 74 30 6 2 2 3 4 2 2 3 4 2 2 3 4 2 2 4 3 2 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 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 86 85 t 1H J 9 | 75 75 m 3H | 74 73 dt 2H J 9 85 | 73 72 td 1H J 12 75 | 72 71 td 1H J 11 76 | 70 69 dd 1H J 12 76 | 51 50 q 2H J 9 | 47 46 qt 1H J 10 56 | 39 39 s 2H | 38 38 d 1H J 53 | 27 26 m 2H | 21 20 dddd 1H J 60 75 97 133 | 19 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCC(=O)C(C)C(C)=O | ir: 4 5 4 5 3 4 4 3 2 6 4 10 7 4 4 3 2 3 5 7 8 5 17 12 9 5 4 2 2 2 2 1 1 2 2 2 2 3 4 5 4 4 5 8 5 5 2 1 2 3 2 1 2 2 2 1 3 4 3 2 2 4 3 8 3 4 5 6 16 11 9 5 8 7 13 15 4 4 1 1 2 2 1 1 2 3 1 1 3 3 1 1 3 3 4 3 4 8 6 6 9 7 6 3 3 2 3 4 6 6 11 10 6 16 19 9 17 11 6 12 20 41 31 20 13 18 21 37 14 12 8 4 7 5 7 6 6 5 8 11 100 96 32 42 33 17 32 7 6 2 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 2 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 5 8 4 3 4 7 8 9 5 8 8 7 11 9 9 6 39 26 8 5 4 5 3 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 42 41 q 2H J 66 | 35 34 qq 1H J 15 75 | 29 28 dt 1H J 83 156 | 28 26 m 3H | 22 22 d 3H J 14 | 13 12 t 3H J 66 | 12 11 d 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CN(Cc1ccc2c(c1)C(O)CCCC2)C(=O)C1CN(C(=O)OC(C)(C)C)CCO1 | ir: 4 4 5 5 4 6 4 5 7 6 5 7 6 7 2 3 2 2 3 4 4 6 5 6 3 5 5 2 2 3 4 5 6 13 4 5 2 4 4 3 2 3 3 4 2 6 3 3 3 3 4 5 3 4 3 10 3 2 3 3 4 3 4 4 2 4 6 5 5 9 4 3 2 3 3 4 3 3 5 5 2 3 4 9 7 4 4 11 15 13 9 11 7 7 5 6 5 4 3 4 7 2 3 2 2 4 5 5 3 3 8 7 13 13 7 4 5 5 19 10 8 6 14 11 11 6 10 7 8 7 6 7 3 4 4 4 2 4 4 2 1 2 3 7 3 4 12 5 5 7 21 100 6 0 4 3 2 0 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 2 2 3 3 3 3 4 3 4 4 4 4 4 6 8 14 22 4 11 10 5 3 2 3 2 4 6 16 7 3 2 2 2 1 1 2 1 1 1 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 dd 1H J 10 18 | 72 71 m 2H | 47 47 tdd 1H J 7 57 66 | 47 46 t 1H J 41 | 45 44 dt 1H J 9 123 | 43 42 dt 1H J 8 123 | 41 40 m 2H | 40 39 ddd 1H J 40 61 105 | 39 38 dd 1H J 42 121 | 37 36 m 2H | 32 31 dd 1H J 55 114 | 31 30 dd 2H J 56 110 | 28 27 m 2H | 20 18 m 2H | 18 15 m 6H | 15 14 s 7H | 9 8 dd 6H J 30 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(C)c1ccc(OCc2cccnc2N)cc1 | ir: 10 7 12 19 6 4 2 2 1 3 4 12 7 6 16 18 22 10 9 18 24 10 13 10 7 14 10 8 3 5 6 4 6 7 5 7 20 55 50 58 31 10 10 14 12 4 8 8 4 5 7 45 18 28 16 27 13 5 9 8 4 6 19 11 5 6 5 4 14 18 6 6 5 7 3 5 3 3 3 7 3 2 2 1 2 2 4 7 13 10 6 5 4 3 4 2 7 10 11 2 1 2 5 2 2 8 5 3 3 2 3 1 2 2 3 2 3 4 5 6 3 3 3 2 8 6 4 8 5 11 23 21 6 4 8 3 3 4 10 11 1 3 3 10 9 13 66 70 57 100 89 21 26 22 37 85 23 9 4 1 1 2 4 0 1 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 2 2 2 3 2 3 2 2 6 4 15 12 22 29 58 14 12 8 4 3 2 1 2 1 1 1 1 1 1 2 1 4 16 51 6 2 1 2 2 1 1 3 5 3 78 94 6 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 dd 1H J 22 44 | 75 74 ddt 1H J 9 21 77 | 72 71 m 2H | 71 70 dd 1H J 43 76 | 69 68 m 2H | 59 59 s 2H | 52 52 d 2H J 7 | 27 26 m 1H | 17 16 dqd 1H J 59 77 134 | 15 14 m 1H | 12 11 d 3H J 73 | 8 7 td 3H J 15 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)c(O)c(CP(=O)(OC)OC)c1 | ir: 22 12 31 11 38 16 49 5 6 5 8 5 3 3 4 4 2 3 5 8 6 15 2 2 4 3 3 3 6 4 6 4 5 11 10 8 13 5 14 37 17 10 15 17 6 7 6 9 10 5 25 12 15 7 4 1 2 3 2 4 12 4 3 1 2 14 15 100 30 19 78 26 18 36 25 8 15 23 47 24 35 85 74 78 40 4 4 3 3 2 4 7 30 17 5 9 14 27 2 5 12 16 4 7 3 5 18 11 11 7 7 4 6 13 14 10 7 13 5 8 10 4 2 2 3 2 3 7 7 14 18 9 4 3 4 3 5 51 6 2 3 2 1 2 2 1 3 3 1 1 1 1 1 1 2 9 1 1 1 2 4 5 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 4 5 5 4 4 3 9 6 4 5 14 8 18 19 9 19 74 7 4 2 6 2 4 3 96 16 3 2 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 70 69 m 2H | 64 63 s 1H | 39 38 dd 2H J 9 119 | 38 38 s 3H | 37 37 d 6H J 108 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCC1C2CN(Cc3ccccc3)CC12 | ir: 1 6 3 1 1 2 2 1 1 3 4 1 0 2 1 0 0 0 0 0 0 1 1 2 1 7 16 18 5 3 7 10 4 2 6 1 2 8 3 11 8 1 1 1 2 1 1 3 1 1 1 0 1 1 1 0 3 1 1 0 1 4 4 3 7 2 1 11 3 0 1 1 1 1 1 2 8 23 3 6 1 1 1 1 1 1 4 1 10 6 1 1 1 1 2 1 2 4 4 5 2 1 1 1 0 0 0 1 1 1 2 1 1 2 0 1 2 3 4 6 10 5 3 5 2 1 1 3 4 2 2 6 3 1 1 4 1 1 1 1 1 3 6 10 10 11 6 5 14 100 10 2 1 1 0 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 2 2 4 13 11 11 31 9 7 1 1 0 1 1 1 0 2 1 0 0 1 0 0 0 0 1 1 1 2 4 10 70 11 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 6H | 48 47 t 1H J 55 | 36 35 m 2H | 33 32 dd 2H J 28 55 | 31 30 dt 2H J 8 108 | 27 26 dt 2H J 8 108 | 19 19 dq 2H J 8 76 | 19 18 ddt 1H J 28 69 81 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(SC)ccc1/C=C/C(=O)c1c(O)cc(C)oc1=O | ir: 1 1 1 0 0 1 2 1 1 0 1 0 1 1 1 2 2 3 4 4 13 14 10 6 3 4 2 3 0 1 1 1 0 1 3 1 1 1 1 0 0 1 0 0 0 0 0 2 1 2 2 6 5 11 5 10 1 2 1 0 0 0 0 1 2 1 2 10 2 3 2 3 2 2 23 1 1 1 1 5 7 5 1 1 3 2 2 3 3 2 3 8 8 17 3 1 2 3 3 7 1 1 0 0 0 0 0 0 2 1 3 2 4 1 1 2 3 1 1 1 1 1 2 2 1 1 1 1 1 5 2 5 3 1 0 1 1 0 12 1 2 5 0 0 1 0 1 5 3 2 1 1 1 2 1 12 5 4 12 4 1 2 0 0 0 1 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 2 1 2 4 14 8 6 5 4 9 4 8 100 18 14 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 100 100 s 1H | 80 79 d 1H J 165 | 78 78 d 1H J 165 | 76 76 d 1H J 75 | 72 72 dd 1H J 22 75 | 69 69 d 1H J 22 | 61 60 q 1H J 14 | 39 38 s 3H | 25 25 s 3H | 23 23 d 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCc1ncc(CO)[nH]1 | ir: 3 6 6 4 2 7 6 6 4 9 22 9 5 7 4 5 6 5 4 3 4 4 3 3 1 4 3 3 1 3 5 7 4 8 6 9 40 24 20 18 31 29 24 34 43 17 17 7 11 16 15 16 18 9 21 3 8 9 13 14 22 20 26 6 18 19 12 7 6 12 5 10 14 53 38 35 29 24 26 13 10 7 8 7 13 18 47 25 59 27 7 43 34 10 8 9 16 20 24 35 28 14 9 9 16 12 11 44 52 55 16 29 41 56 43 28 25 64 18 86 66 17 11 19 12 5 9 8 7 10 12 12 9 19 26 13 14 35 45 27 24 19 16 9 7 4 4 8 4 5 2 5 2 1 3 4 4 1 2 3 3 1 2 3 2 1 2 3 2 0 2 3 1 0 2 3 2 1 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 2 2 1 1 3 2 1 2 3 2 1 1 3 2 0 1 3 2 0 2 3 2 0 1 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 2 1 2 3 1 1 2 3 1 3 3 3 1 1 3 2 1 1 4 3 3 10 17 9 25 14 43 35 26 53 20 21 6 13 35 39 100 100 84 30 12 25 53 31 7 18 16 17 64 95 84 36 17 12 7 9 6 8 5 3 3 4 4 3 3 4 3 2 2 3 3 2 2 3 3 1 1 3 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 1 0 2 3 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 2 0 1 2 1 0 1 3; 1HNMR: 67 67 t 1H J 8 | 47 47 dd 2H J 9 51 | 40 39 t 1H J 50 | 26 25 t 2H J 81 | 18 17 p 2H J 81 | 15 14 qd 2H J 67 77 | 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. |
COC(=O)C(=O)Nc1ccccc1O | ir: 4 4 3 4 3 4 2 2 3 3 2 3 3 3 2 2 2 2 2 1 3 5 3 2 2 3 1 1 1 2 2 1 7 14 9 1 3 6 3 3 3 5 23 49 47 37 13 4 5 7 5 1 1 1 1 2 1 2 1 5 3 1 1 1 1 1 1 1 2 1 1 1 1 1 4 4 3 1 14 100 45 16 12 13 15 17 11 5 2 1 1 1 2 2 3 1 2 3 1 1 1 1 0 0 2 2 2 1 1 1 0 2 9 10 3 1 2 2 1 16 15 3 1 1 1 1 1 1 1 1 1 1 2 6 14 5 4 10 12 4 2 1 0 1 1 1 6 27 31 21 6 8 2 4 3 15 13 1 1 0 1 1 1 1 0 1 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 2 1 2 9 12 39 17 13 3 1 1 2 3 23 34 0 2 2 1 0 1 1 1 2 1 3 4 2 9 36 28 14 6 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 98 98 s 1H | 78 78 s 1H | 77 76 dd 1H J 16 79 | 71 70 m 2H | 69 69 dd 1H J 17 83 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCc1ccc2c(c1)CCC(CO)C2 | ir: 7 10 14 12 9 2 2 2 7 6 2 4 3 4 4 3 4 8 2 2 4 1 6 10 13 20 72 100 28 8 6 5 4 5 1 2 2 3 2 1 1 2 2 0 1 2 2 2 4 7 8 3 7 13 16 12 3 1 2 3 1 3 3 2 1 3 9 15 3 4 2 3 3 1 4 2 2 1 2 3 2 3 4 5 8 6 24 45 17 31 29 33 20 10 6 5 6 5 14 11 4 3 2 5 8 5 4 3 4 5 6 3 3 2 1 2 5 9 9 8 15 5 9 7 15 2 3 6 6 10 9 8 4 2 1 2 2 1 2 2 2 14 89 24 52 30 12 5 8 74 16 3 2 4 3 0 1 1 2 1 1 2 1 1 1 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 1 1 1 1 2 2 3 1 3 2 4 8 3 6 13 12 7 5 6 4 13 17 53 26 22 16 14 6 5 6 5 18 40 77 43 9 7 4 2 3 2 3 4 4 3 7 7 15 12 38 55 28 15 6 5 5 4 3 2 2 2 1 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 ddt 1H J 9 20 82 | 70 69 m 2H | 59 59 t 1H J 56 | 44 44 dt 2H J 9 56 | 38 37 dt 1H J 52 113 | 35 34 dt 1H J 52 113 | 34 33 t 1H J 55 | 29 26 m 4H | 22 21 pt 1H J 49 68 | 20 19 m 1H | 18 17 ddt 1H J 62 86 132 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(C(=O)c2c(C)cc3n2CCC3C(=O)O)n1C | ir: 1 1 0 2 1 1 2 2 3 6 3 7 5 5 4 7 9 8 40 25 32 48 34 26 23 14 4 3 3 2 1 0 1 1 1 1 1 1 1 1 2 3 10 19 8 6 2 2 1 2 2 2 3 4 2 2 3 4 9 4 1 1 1 2 3 3 2 5 5 2 1 2 5 10 11 5 9 6 16 9 2 5 12 4 11 6 8 5 2 3 2 1 1 2 7 2 2 2 3 2 3 1 2 2 3 2 4 11 7 2 1 2 5 3 5 3 3 9 4 2 2 1 1 1 1 1 1 1 4 5 1 1 1 1 2 5 2 1 2 1 2 6 8 9 5 1 4 1 1 0 1 11 2 0 0 7 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 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 1 1 0 1 0 1 1 2 2 1 1 4 5 2 8 11 3 1 1 6 23 6 3 2 1 3 1 44 100 8 10 6 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 d 1H J 62 | 67 67 d 1H J 62 | 61 61 m 1H | 43 42 ddd 1H J 38 57 145 | 42 41 ddd 1H J 38 57 143 | 38 37 m 4H | 26 25 m 1H | 25 25 s 3H | 24 24 s 3H | 24 23 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C(=O)Cl)C(=O)c1cc(Cl)ccc1Cl | ir: 11 6 1 7 13 19 4 8 12 5 1 7 9 4 5 9 11 4 2 7 9 4 4 8 9 3 3 8 10 16 4 16 11 5 8 12 13 5 8 14 13 12 60 24 21 18 9 10 7 2 5 9 6 7 100 12 6 0 5 11 5 0 6 10 5 1 6 11 24 1 7 10 5 3 7 9 4 2 8 8 4 3 8 8 3 4 10 8 3 4 14 36 6 4 9 11 4 5 9 7 1 4 9 6 2 5 12 11 1 5 11 8 1 20 19 7 5 6 8 32 1 8 11 5 6 8 22 13 7 7 8 5 2 8 12 12 9 15 29 11 7 14 14 61 9 12 30 100 25 35 30 28 15 18 8 2 4 9 7 2 9 9 6 2 5 9 5 1 5 9 5 1 5 9 5 1 5 9 5 2 6 9 4 2 6 8 4 2 6 8 4 2 7 8 3 3 7 7 3 3 7 7 3 3 7 7 3 4 8 6 2 4 8 6 2 4 8 6 2 4 9 6 1 5 9 5 1 5 9 5 1 5 9 5 2 6 9 5 2 6 8 4 2 6 8 4 2 6 8 4 3 7 7 3 3 7 7 3 3 7 7 3 4 7 7 3 4 8 6 3 5 8 7 2 4 9 6 2 5 9 6 3 7 11 9 0 21 53 8 10 6 8 5 3 6 8 5 3 6 8 4 3 6 7 4 3 6 7 4 3 7 7 3 3 7 7 3 4 7 6 3 4 7 6 3 4 7 6 3 4 8 6 2 5 8 5 2 5 8 5 2 5 8 5 2 5 8 5 2 5 8 5 2 6 7 4 3 6 7 4 3 6 7 4 3 6 7 4 3 6 7 4 4 7 6 3 4 7 6 3 4 7 6 3 4 7 6 3 4 7 6 3 5 8 5 2 5 8 5 2; 1HNMR: 78 78 d 1H J 25 | 75 75 d 1H J 73 | 74 74 dd 1H J 26 73 | 36 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cccc(C(=O)O)n1 | ir: 0 1 1 1 9 2 1 1 1 1 2 1 1 6 5 4 3 4 5 13 33 45 10 1 2 2 8 3 2 1 1 1 0 0 0 0 1 1 0 0 0 0 0 1 1 2 3 11 8 2 1 1 0 0 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 4 2 1 2 2 2 2 9 9 6 11 11 2 2 4 4 3 2 1 0 0 0 0 0 0 0 1 2 3 1 0 0 0 0 1 0 0 0 1 1 1 1 1 1 0 1 2 2 12 6 2 1 2 1 2 6 5 1 2 1 1 2 7 14 4 1 1 0 0 1 5 5 0 1 1 0 3 5 1 0 3 2 1 0 0 10 11 5 2 1 1 1 0 0 0 0 0 1 0 0 0 1 1 1 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 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 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 1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 0 1 1 1 2 2 4 4 2 5 13 6 3 1 0 0 1 4 94 100 8 1 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 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 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 12 80 | 80 80 dd 1H J 12 78 | 79 78 t 1H J 79 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccnc(Cl)n2)C1 | ir: 3 5 8 8 22 28 11 4 9 10 9 14 5 2 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 9 6 3 5 39 14 3 5 2 2 1 1 1 10 10 3 1 1 1 1 1 1 1 1 3 4 2 1 1 2 0 3 3 3 6 2 2 1 2 2 2 16 33 6 3 2 0 1 1 3 0 1 1 1 0 1 1 0 1 4 2 2 2 1 1 1 1 1 1 2 1 1 2 3 4 2 2 1 9 32 12 5 12 22 24 8 3 3 4 2 5 4 2 5 2 3 4 6 10 5 11 29 54 11 2 2 2 1 2 4 25 4 1 2 5 14 100 20 5 14 61 4 2 1 11 16 0 0 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 2 2 1 2 2 1 2 2 1 2 2 4 3 4 15 18 6 7 14 17 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 46 | 66 65 d 1H J 48 | 52 51 dddt 1H J 18 29 38 48 | 40 40 m 1H | 38 37 m 1H | 37 36 dddd 1H J 17 53 71 123 | 36 35 ddd 1H J 53 72 122 | 25 24 dddd 1H J 28 53 72 126 | 23 22 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(OC)c(F)c(N(Cc2cnc(Cl)c(C)c2Cl)C(=O)Cl)c1F | ir: 5 3 3 7 2 13 9 7 2 7 6 4 4 25 100 5 6 11 8 3 4 9 17 4 6 29 91 37 26 13 9 5 3 10 12 10 14 36 27 7 15 15 6 3 8 6 8 18 6 50 12 1 2 5 4 6 4 21 8 3 16 6 8 22 7 9 34 30 35 24 10 3 7 10 2 1 7 9 3 3 2 2 2 8 4 3 6 10 15 3 4 2 7 40 6 2 6 3 2 4 12 4 7 14 13 14 18 100 17 7 4 5 28 9 5 3 10 4 10 5 7 9 6 6 5 6 22 44 49 21 22 30 30 7 13 13 6 16 7 5 6 12 18 44 36 21 9 26 22 3 2 3 1 7 4 2 4 41 5 6 43 5 2 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 2 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 4 2 4 5 3 6 5 4 3 10 8 7 17 15 8 16 28 55 6 5 4 2 4 2 0 2 2 1 0 1 2 1 1 1 2 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 83 d 1H J 9 | 65 65 t 1H J 44 | 54 54 d 2H J 8 | 39 39 s 6H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(CCC)C1CCc2cccc(O)c2C1 | ir: 0 1 4 2 3 2 6 2 1 3 3 7 2 11 3 2 4 3 4 4 6 4 1 1 0 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 3 1 30 11 11 15 7 10 8 5 4 3 1 1 3 9 5 2 1 2 1 6 3 5 7 4 4 3 2 2 4 2 2 5 3 1 1 2 2 2 14 19 28 11 8 5 9 10 9 5 9 11 2 2 2 1 2 2 6 9 6 5 3 3 0 1 3 2 2 2 3 2 1 5 3 3 2 2 4 3 2 2 3 3 2 5 18 4 4 4 3 3 1 1 3 2 9 5 9 3 2 1 1 0 1 1 2 1 1 1 1 0 1 1 5 9 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 0 0 1 1 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 4 3 1 1 1 1 1 1 2 4 2 1 1 2 2 3 2 3 3 1 2 2 4 3 9 4 4 43 6 5 2 1 4 4 5 26 100 0 4 4 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 2 3 2 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 71 70 dd 1H J 78 87 | 67 67 dq 1H J 10 79 | 67 66 dd 1H J 12 87 | 50 49 s 1H | 30 29 dd 1H J 70 151 | 29 28 m 2H | 28 27 dddd 1H J 8 54 81 143 | 27 26 m 3H | 26 25 dt 2H J 66 120 | 21 20 dddd 1H J 54 61 81 125 | 19 18 dddd 1H J 54 61 81 125 | 16 14 m 4H | 10 9 t 6H J 76 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)c(I)cc1F | ir: 0 1 1 0 1 2 1 0 0 0 1 0 0 1 1 2 0 0 1 0 1 0 1 1 1 0 1 2 1 3 5 4 0 1 1 0 0 1 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 3 2 1 0 1 4 17 31 29 12 4 5 6 1 2 1 1 1 0 0 1 0 1 1 0 0 0 1 5 9 1 0 1 1 3 0 1 0 0 0 3 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 1 3 1 0 0 1 1 1 2 5 4 0 0 0 0 0 0 0 0 3 0 0 0 2 8 40 2 1 1 2 1 0 0 1 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 3 2 1 91 100 19 7 1 1 1 6 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 d 1H J 121 | 70 70 d 1H J 44 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2ccccc2)c2cnccc12 | ir: 1 1 1 1 3 6 2 5 0 1 1 1 2 2 13 1 0 1 2 2 2 2 4 3 2 3 2 5 7 7 1 20 6 2 2 1 0 2 2 2 3 37 2 1 3 6 1 0 1 2 2 0 1 4 18 13 3 4 5 9 6 3 2 1 1 3 1 1 13 1 4 4 6 13 8 17 1 1 4 1 1 7 1 1 3 1 1 2 1 1 1 3 1 1 1 3 3 1 0 1 1 1 1 1 3 3 1 1 1 2 0 6 6 3 45 5 1 2 4 2 1 1 1 1 0 2 6 1 2 2 1 3 2 12 13 6 2 1 1 3 3 9 54 6 3 10 6 6 10 4 8 7 2 1 1 1 8 3 1 1 1 1 2 1 1 44 3 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 4 3 1 14 11 28 100 35 9 6 10 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 92 m 1H | 85 85 dd 1H J 15 46 | 80 80 d 1H J 47 | 76 76 d 1H J 86 | 75 74 m 5H | 74 73 m 1H | 71 70 d 1H J 86 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cc(Cl)ccc1Sc1ccc(Cl)cc1CO | ir: 4 3 3 7 4 4 7 5 6 2 3 5 5 6 3 2 1 2 3 1 2 2 2 3 2 1 2 1 1 1 1 1 1 2 1 2 1 3 6 1 1 2 1 1 1 1 1 1 1 2 2 4 13 32 16 6 5 6 2 0 2 4 10 9 3 4 4 7 10 5 1 1 2 2 1 1 3 5 6 2 5 6 5 26 27 26 52 100 38 49 30 23 15 6 5 3 2 4 4 5 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 11 5 2 1 1 0 1 2 3 1 1 1 1 0 1 1 1 1 1 1 5 15 6 2 1 0 2 3 8 9 4 2 2 6 4 3 1 1 1 1 4 4 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 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 2 3 2 3 2 2 2 2 2 2 2 4 7 3 0 19 35 10 19 10 7 12 19 14 88 76 23 7 15 4 3 2 2 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 73 73 m 4H | 73 72 dd 2H J 24 81 | 47 47 dd 4H J 9 57 | 41 41 t 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(CCOCCOC)C(=O)OCC | ir: 10 8 2 11 4 6 4 5 15 13 14 8 10 4 3 2 2 2 1 2 2 1 1 2 2 1 1 2 4 1 3 5 2 1 1 2 1 1 1 2 2 1 2 2 2 1 2 3 2 2 3 2 2 1 3 2 2 2 5 4 4 2 3 4 3 9 10 25 19 8 4 7 9 19 13 17 4 2 4 2 2 1 2 2 1 1 2 1 1 1 1 2 5 3 2 6 6 1 4 5 1 3 2 4 1 3 2 4 5 8 7 10 11 13 10 6 3 6 9 9 6 8 18 20 6 9 6 3 4 7 4 3 1 3 2 1 0 4 2 1 0 5 12 29 100 37 5 7 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 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 2 2 3 4 3 4 3 3 5 6 5 8 14 14 10 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 43 41 p 4H J 64 | 36 36 m 2H | 36 35 d 2H J 49 | 36 35 m 3H | 34 34 s 2H | 22 21 dt 2H J 65 85 | 13 12 t 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C[C@H](N)c1ccc(Cl)cc1Br | ir: 1 1 1 2 3 2 2 2 1 2 1 1 1 1 1 4 9 3 2 1 1 1 1 2 1 2 2 1 1 2 1 2 2 2 1 2 4 1 2 5 4 2 1 1 1 1 1 1 1 1 1 2 3 38 20 16 22 14 17 3 6 3 2 4 4 4 22 24 55 25 24 4 18 65 100 12 2 2 7 19 12 1 5 4 4 4 8 8 2 2 3 5 3 3 3 3 1 3 4 2 1 2 2 1 1 2 3 4 1 2 2 2 0 2 4 4 3 3 8 8 2 3 3 10 20 13 9 5 10 16 21 54 50 36 9 11 13 12 31 17 8 4 3 2 1 1 1 3 17 8 2 17 15 2 1 1 1 2 2 2 2 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 5 8 6 3 6 6 24 38 9 7 2 9 5 6 3 3 4 7 11 14 11 6 13 12 10 10 13 5 7 7 6 3 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 77 76 d 1H J 21 | 73 73 dd 1H J 22 81 | 72 72 dd 1H J 7 82 | 58 57 ddd 1H J 74 105 159 | 54 54 dt 1H J 26 159 | 53 52 dt 1H J 26 104 | 48 47 m 1H | 21 20 d 2H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CNC(=O)c1cc2cc(Cl)cnc2[nH]1)c1ccccc1 | ir: 0 1 1 0 0 1 1 3 1 1 0 0 0 0 0 0 0 1 0 0 1 1 2 1 0 0 1 2 2 1 2 23 20 4 4 2 2 100 23 3 1 2 3 1 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 1 3 1 1 0 1 0 0 0 1 1 1 2 0 0 0 0 1 1 0 0 0 2 4 4 1 1 0 0 0 1 1 21 1 1 0 0 1 1 1 1 1 0 0 1 3 1 0 0 1 1 1 5 4 2 2 1 2 4 11 4 2 1 0 1 2 1 8 1 1 1 1 3 6 7 12 6 3 3 3 1 5 1 26 0 0 0 7 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 2 3 3 5 25 4 12 2 2 1 0 1 0 0 1 0 0 0 0 0 0 0 1 0 1 1 1 2 4 9 13 4 5 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; 1HNMR: 83 83 d 1H J 16 | 80 79 m 3H | 79 79 t 1H J 19 | 76 75 m 1H | 75 75 m 2H | 74 74 d 1H J 22 | 50 49 d 2H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(C(F)(F)F)cc1C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1 | ir: 1 2 1 41 0 3 27 2 7 2 3 1 3 13 8 2 5 3 3 4 3 15 3 1 1 12 4 1 13 4 2 1 65 6 9 11 3 2 2 0 1 3 5 2 13 3 3 100 3 2 2 2 1 2 1 1 7 3 1 1 25 13 10 3 3 20 7 6 9 12 14 26 30 28 3 6 9 7 19 39 4 4 6 7 13 83 8 40 5 1 3 5 1 3 2 2 1 3 79 11 17 8 1 3 6 40 4 2 8 10 6 8 19 51 32 7 5 3 2 2 3 5 4 24 5 4 4 39 8 3 1 4 4 9 1 4 3 2 1 2 11 3 9 2 3 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 1 0 1 1 2 1 1 2 2 0 1 2 2 0 1 2 3 4 1 4 3 2 6 7 5 4 28 10 7 24 23 16 16 8 6 3 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 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2; 1HNMR: 81 81 t 1H J 22 | 78 78 ddd 1H J 13 22 84 | 78 77 ddd 1H J 12 21 104 | 76 75 dd 1H J 83 104 | 68 68 p 1H J 12 | 52 51 m 1H | 40 39 ddd 1H J 45 71 103 | 38 38 m 1H | 38 38 s 3H | 35 34 p 1H J 81 | 29 28 ddd 1H J 60 82 142 | 26 25 ddd 1H J 61 81 142 | 24 23 dddd 1H J 45 70 81 145 | 21 20 dddd 1H J 44 71 81 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(COc2ccc(CNC34CC5CC(CC(C5)C3)C4)cc2)nc1 | ir: 1 4 7 25 8 2 1 2 2 3 3 2 3 3 2 4 2 1 2 1 1 2 3 5 9 5 11 3 6 7 4 6 12 13 15 4 12 31 100 28 24 20 22 12 8 4 2 3 6 5 8 8 14 59 46 11 13 10 4 4 4 3 3 9 5 4 11 1 2 18 18 10 3 2 1 4 2 3 7 8 5 8 4 4 2 13 13 5 7 13 18 1 4 3 5 2 3 7 12 6 6 2 3 4 2 7 8 8 16 11 3 9 3 17 10 15 36 5 10 8 6 4 5 8 11 15 15 11 10 5 6 4 5 8 14 30 53 21 25 9 4 3 2 2 3 4 6 5 13 14 17 4 22 37 13 9 14 10 2 3 2 1 2 2 2 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 1 1 1 2 3 4 8 7 7 5 3 5 4 6 26 16 31 87 47 25 10 12 3 1 2 3 4 2 2 1 2 2 2 4 5 11 29 67 59 8 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 86 dd 1H J 17 41 | 79 78 td 1H J 16 74 | 76 76 dq 1H J 10 73 | 74 73 ddd 1H J 15 42 73 | 72 72 dp 2H J 9 85 | 68 68 m 2H | 52 52 d 2H J 10 | 38 38 dt 2H J 9 49 | 26 25 t 1H J 49 | 21 20 hept 3H J 53 | 18 18 d 6H J 50 | 18 17 dt 3H J 55 130 | 16 15 dt 3H J 54 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCNC(=O)NC | ir: 6 2 1 1 2 8 2 2 1 2 1 1 1 1 0 1 3 4 7 1 1 1 5 7 4 3 1 1 2 2 7 3 2 1 3 17 100 44 39 1 5 3 2 1 1 1 1 0 1 1 1 0 1 1 1 5 6 1 1 2 1 3 2 1 1 1 1 1 1 1 1 2 8 5 2 2 2 4 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 3 1 1 1 1 1 1 0 1 1 1 0 2 2 2 4 2 13 3 3 10 3 2 1 1 1 1 1 1 1 1 0 1 1 0 0 2 8 2 1 1 2 3 3 9 18 80 64 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 2 13 5 3 15 45 35 4 8 2 1 1 1 1 1 1 1 1 4 5 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 62 61 t 1H J 30 | 54 54 q 1H J 48 | 41 41 m 2H | 28 28 d 3H J 48 | 24 24 t 1H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(CCC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)O | ir: 5 5 5 6 7 6 5 6 6 6 7 9 9 15 7 9 9 9 9 11 18 10 47 57 18 10 14 11 10 17 7 7 12 6 8 6 6 6 9 8 8 8 6 8 7 7 13 19 22 10 7 7 7 6 5 7 7 13 11 12 7 6 6 7 7 7 11 15 19 10 11 6 6 7 6 6 7 10 8 14 8 10 6 6 6 6 6 6 7 7 6 7 16 21 6 6 6 5 5 6 7 5 7 12 11 10 6 5 9 6 11 9 9 6 6 11 9 7 6 7 8 7 6 6 6 5 7 6 7 5 5 5 6 5 5 6 6 8 7 7 11 9 11 11 11 13 37 11 10 6 8 10 10 12 7 12 12 23 12 6 6 9 57 8 5 5 8 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 6 6 5 5 5 6 10 13 10 17 10 34 25 18 9 4 7 8 6 0 49 100 15 12 6 4 6 6 5 5 6 7 6 9 22 21 14 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 92 91 s 1H | 83 82 m 1H | 79 78 ddd 1H J 7 39 86 | 77 77 dt 1H J 10 79 | 76 75 dd 1H J 21 122 | 73 73 t 1H J 22 | 73 72 t 1H J 79 | 72 71 m 2H | 69 68 ddd 1H J 12 22 77 | 53 52 d 2H J 9 | 27 27 s 2H | 20 19 dt 2H J 66 138 | 17 16 m 2H | 16 13 m 4H | 10 9 t 6H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)N(CCNC2CC2)Cc2cc(F)ccc2N1c1ccccc1F | ir: 11 5 3 5 5 14 7 6 12 11 5 6 5 2 9 4 2 7 23 2 1 2 5 2 2 2 2 3 3 3 3 5 6 10 9 23 24 14 11 26 14 5 59 29 19 16 11 6 4 5 4 3 4 11 17 34 8 4 16 8 7 5 3 15 13 5 6 11 9 38 8 5 14 21 4 9 5 4 2 2 27 0 10 19 22 10 12 23 88 17 12 11 26 14 4 6 3 6 10 9 9 5 5 5 4 4 2 3 6 3 6 9 11 22 4 4 8 19 25 8 2 5 4 3 3 4 4 6 7 4 4 3 3 7 5 4 5 8 3 2 3 4 8 2 4 5 62 7 5 6 12 17 7 35 5 3 2 2 2 2 4 3 2 2 2 2 2 1 2 1 2 1 1 1 1 2 2 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 3 1 2 4 3 7 5 7 8 7 36 55 100 14 9 11 10 4 2 1 3 3 2 3 3 3 5 9 11 18 36 8 9 7 3 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 2 1 1 1 1 1 1 1 1; 1HNMR: 75 75 ddd 1H J 14 37 82 | 74 74 dd 1H J 46 83 | 74 73 td 1H J 16 84 | 72 70 m 4H | 44 43 d 2H J 10 | 34 33 t 2H J 65 | 32 31 dt 1H J 29 68 | 28 28 td 2H J 29 65 | 25 24 dp 1H J 44 66 | 9 8 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1cc(NC(=O)Nc2ccc(Oc3cc(N=[N+]=[N-])ncn3)cc2)cc(C(F)(F)F)c1 | ir: 7 4 6 6 2 5 7 9 2 4 10 7 3 5 7 6 3 8 7 4 2 11 33 13 10 14 11 6 4 8 7 6 3 8 12 3 4 8 13 9 45 20 42 56 35 7 4 5 9 9 10 6 9 3 16 10 35 18 9 8 10 14 12 6 6 15 9 18 34 91 15 4 6 4 3 2 5 8 4 3 4 4 2 3 4 4 10 5 6 8 4 4 6 5 3 4 4 8 29 7 8 9 4 13 25 14 19 3 5 3 2 10 10 3 0 3 6 7 16 5 5 4 2 6 9 10 5 15 8 6 5 13 8 3 3 7 12 35 14 7 5 21 9 9 81 55 33 14 13 45 7 68 36 98 34 16 7 2 2 5 6 22 34 5 5 6 4 3 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 3 6 11 13 3 5 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 2 2 4 3 1 2 5 4 5 4 10 41 100 44 10 10 3 4 5 3 2 4 4 4 3 5 3 3 3 5 5 9 13 9 37 53 62 70 22 7 6 7 6 2 2 4 4 1 2 4 4 6 6 5 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4; 1HNMR: 84 83 t 1H J 22 | 81 80 d 1H J 14 | 80 80 t 1H J 22 | 76 76 m 2H | 76 75 m 2H | 73 73 s 1H | 70 69 q 1H J 51 | 68 68 m 2H | 65 65 d 1H J 14 | 30 30 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ncc(CN2CCCC2)s1 | ir: 11 9 0 3 6 3 1 4 11 8 2 4 5 3 7 11 7 2 2 4 6 2 1 4 4 1 1 4 4 1 2 4 6 4 5 6 7 2 5 6 5 1 4 7 6 10 8 11 7 2 4 9 6 9 11 13 6 0 7 6 5 1 7 26 30 28 27 21 7 3 10 9 11 0 6 14 23 35 50 83 25 10 22 44 50 24 17 40 56 28 15 10 13 30 13 8 7 11 7 8 8 9 24 12 3 14 28 45 20 6 9 10 5 8 12 6 10 11 9 7 4 7 17 14 10 8 13 7 6 11 25 17 22 5 6 9 7 6 4 3 3 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 4 3 5 7 5 3 9 4 9 8 7 5 4 7 32 100 26 9 7 10 7 3 4 5 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1; 1HNMR: 74 74 t 1H J 9 | 38 38 d 2H J 10 | 29 28 td 4H J 18 35 | 27 27 s 3H | 19 18 p 4H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1 | ir: 6 6 5 10 15 12 13 7 6 12 8 12 23 7 11 6 7 15 17 37 54 76 100 18 3 17 10 5 2 5 4 2 2 6 4 3 3 4 5 5 5 5 4 2 2 3 3 2 4 3 3 3 2 3 2 1 2 4 3 6 3 8 5 3 2 3 3 4 4 5 4 6 4 17 15 8 20 17 35 23 5 7 5 4 6 9 4 4 6 3 8 7 7 5 3 6 9 5 3 5 6 7 9 21 37 6 12 8 5 4 14 5 6 4 4 11 6 7 3 5 5 6 5 9 6 6 11 9 11 8 8 10 27 48 15 4 5 2 3 8 5 0 54 20 97 4 6 6 3 3 42 16 26 2 2 3 4 3 2 3 2 1 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 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 3 3 2 3 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 3 2 2 3 3 3 3 3 4 4 3 3 4 4 4 23 13 6 8 28 11 3 2 2 3 3 11 15 12 3 1 73 30 53 8 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2; 1HNMR: 51 50 dp 1H J 9 20 | 49 49 dp 1H J 9 20 | 47 46 t 1H J 55 | 43 42 ddd 1H J 7 12 119 | 42 41 m 1H | 42 41 s 0H | 28 27 m 1H | 26 25 m 1H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1 | ir: 0 9 5 5 4 5 4 8 19 9 5 3 3 1 2 3 5 12 14 18 7 7 13 13 7 30 44 23 37 27 9 10 8 10 6 8 6 10 9 9 9 4 7 13 6 2 6 7 6 5 17 14 14 49 17 74 29 16 7 4 6 12 5 3 2 2 2 2 2 11 16 5 3 9 8 3 4 5 4 8 46 5 5 5 2 7 15 16 10 4 3 3 3 7 4 14 12 45 11 8 4 3 2 2 2 3 4 11 3 7 9 8 6 8 2 4 14 8 7 7 7 16 10 6 4 4 3 4 5 17 15 12 8 4 4 10 12 6 2 2 2 2 4 4 8 51 23 24 36 35 28 19 23 100 20 3 6 3 29 9 8 43 17 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 3 2 2 2 3 3 6 19 5 11 20 8 12 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 7 8 38 19 30 54 27 12 6 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 98 s 1H | 94 93 s 1H | 88 88 d 1H J 15 | 87 86 dd 1H J 14 41 | 84 83 d 1H J 79 | 81 81 dt 1H J 10 18 | 81 81 d 1H J 40 | 75 75 ddt 1H J 8 19 80 | 64 63 t 1H J 34 | 44 44 m 1H | 39 38 t 2H J 9 | 34 34 m 2H | 34 33 s 2H | 29 29 m 2H | 21 20 m 2H | 21 21 s 0H | 19 17 m 4H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1C(=O)OC2(O)C(F)(F)F | ir: 3 5 5 3 2 2 4 3 2 3 4 3 2 4 5 2 2 3 3 2 1 2 2 2 3 3 2 1 1 3 3 2 2 2 2 1 1 2 2 2 4 6 2 1 2 2 3 6 7 4 3 2 2 2 2 1 2 2 2 2 3 4 2 2 2 3 2 2 3 5 5 5 7 4 4 7 16 7 5 2 2 2 3 2 2 2 2 2 2 2 2 2 0 8 31 22 23 6 3 9 6 3 1 2 3 3 3 4 3 4 2 2 3 2 1 2 3 8 9 2 3 2 1 2 2 2 1 2 3 2 1 3 5 4 1 2 2 2 2 6 8 1 1 2 2 3 6 2 2 2 2 3 2 1 2 2 3 4 3 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 4 3 3 3 3 2 2 2 2 2 2 3 3 5 14 3 3 2 2 2 2 22 100 10 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 4 3 3 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 76 76 dd 1H J 12 72 | 75 75 dd 1H J 71 79 | 69 68 dd 1H J 12 78 | 47 47 q 1H J 34 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OCc2ccc(C(F)(F)F)s2)cc1 | ir: 17 13 8 8 10 6 1 3 8 18 10 21 6 15 3 6 3 1 0 2 2 1 1 3 8 1 1 2 2 0 1 6 4 3 14 7 3 3 2 2 2 1 1 3 4 10 9 7 3 2 1 4 7 13 3 13 5 0 9 20 12 4 3 4 10 18 20 6 10 13 2 3 2 0 2 2 1 1 2 2 3 10 6 14 62 12 3 6 55 6 8 4 4 25 45 5 2 2 100 4 7 2 2 1 2 1 1 2 1 3 9 28 4 2 5 4 3 10 32 11 4 3 5 4 6 9 4 3 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 3 9 5 14 3 1 2 2 3 1 2 2 1 0 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 2 3 5 5 6 24 14 15 12 9 9 4 2 2 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 2 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 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 78 77 m 2H | 75 74 dq 2H J 9 84 | 71 71 dt 1H J 9 56 | 70 70 dq 1H J 21 57 | 52 52 d 2H J 7 | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)ccc1N1C(=O)c2ccc(Cl)cc2C1=O | ir: 2 14 1 11 6 5 1 3 4 3 2 4 3 4 3 7 6 5 9 10 3 2 1 3 3 3 2 2 4 3 1 2 3 2 2 3 3 2 2 3 4 3 4 24 55 29 9 4 18 15 2 3 4 22 25 15 5 0 3 4 2 0 3 7 8 4 20 66 8 2 3 3 2 1 3 3 4 1 4 5 2 1 2 2 1 4 5 5 2 3 4 5 11 4 3 3 2 2 5 18 3 3 4 5 1 2 3 2 1 2 3 2 1 2 4 10 14 8 5 3 4 10 4 2 2 2 10 3 2 5 27 4 5 15 10 2 1 3 2 2 1 3 4 2 31 8 4 9 73 7 8 4 6 18 100 73 6 3 2 3 8 10 3 2 2 2 2 2 2 2 2 1 2 2 2 1 3 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 2 2 3 3 2 3 2 4 6 2 13 75 35 25 5 4 4 3 3 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 80 80 d 1H J 78 | 80 80 d 1H J 26 | 77 77 dd 1H J 26 79 | 77 76 d 1H J 81 | 73 73 dd 1H J 22 81 | 71 70 d 1H J 22 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2cc(OCc3ccccc3Cl)ccc2CCN1Cc1cccnc1 | ir: 0 4 6 8 12 11 16 3 2 3 4 1 3 10 15 6 2 2 2 2 2 1 4 2 3 5 4 3 4 8 8 4 10 23 63 19 4 4 5 12 16 56 64 18 24 16 8 2 2 3 2 3 4 8 14 4 3 4 4 20 10 4 10 7 4 5 3 2 24 27 15 4 3 4 4 4 2 5 3 2 4 3 3 1 6 4 5 11 13 10 32 2 4 5 2 2 8 12 12 5 5 2 4 2 3 10 7 5 2 4 4 17 50 13 4 1 4 2 2 3 9 7 19 20 16 10 4 12 9 4 2 2 3 4 4 60 24 35 22 15 11 8 6 3 2 1 3 12 100 62 20 12 9 50 76 13 6 3 13 23 3 3 3 4 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 2 3 3 3 3 18 9 14 75 90 83 19 8 3 4 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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: 90 89 dq 1H J 11 20 | 85 85 ddd 1H J 14 21 42 | 83 82 dddd 1H J 8 19 29 79 | 77 76 dd 1H J 42 79 | 74 74 m 1H | 74 73 m 1H | 73 72 m 2H | 72 72 dt 1H J 9 88 | 71 71 d 1H J 26 | 69 68 dd 1H J 26 88 | 52 52 d 2H J 10 | 48 47 t 2H J 8 | 38 38 m 2H | 30 29 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2c(F)cc(-c3ccccc3)cc2n1O | ir: 2 2 1 1 1 1 1 2 1 1 1 2 1 5 2 1 1 9 2 2 2 14 69 75 15 1 2 2 1 2 4 5 2 1 1 2 1 1 1 1 1 10 13 4 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 3 11 1 2 2 2 2 1 1 4 2 1 3 12 4 2 1 1 1 5 4 6 22 9 4 3 1 1 1 1 1 1 9 4 0 1 1 1 4 3 1 0 1 1 0 0 0 1 1 1 3 7 2 1 1 1 1 1 2 2 1 0 0 1 1 1 1 2 1 1 5 2 0 0 12 13 3 6 10 9 3 2 0 1 3 5 2 1 1 0 1 1 1 1 4 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 1 1 1 2 1 1 1 2 2 4 11 21 15 8 3 3 3 10 28 24 71 100 3 0 1 2 1 1 1 2 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 77 77 d 1H J 21 | 76 76 m 3H | 75 74 m 2H | 74 73 m 1H | 73 73 dd 1H J 22 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(O)C1NCCN(c2ccc(C)cc2)C1=O | ir: 4 2 2 3 2 2 3 1 1 3 7 3 6 6 5 3 2 4 4 1 1 1 1 2 3 2 2 1 3 8 8 1 1 3 5 1 2 2 1 1 1 3 6 5 1 2 3 2 1 10 14 9 24 5 8 7 4 2 5 10 5 5 3 3 3 3 5 5 2 10 5 2 1 1 7 6 1 1 2 2 2 2 1 1 2 3 2 6 11 14 16 11 16 3 4 2 0 7 3 3 2 2 3 5 4 5 1 2 2 4 7 7 8 7 2 6 9 2 2 2 6 7 4 3 2 5 6 5 3 6 9 18 3 2 2 1 1 1 0 1 2 1 1 15 18 2 1 3 23 39 5 3 6 1 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 1 1 1 0 2 2 2 2 2 1 2 2 2 1 4 2 2 5 1 5 7 5 17 15 7 6 5 5 7 17 41 100 9 18 5 7 2 2 2 3 2 3 6 46 16 2 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 0 1 1 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 69 69 m 2H | 46 45 d 1H J 62 | 45 44 t 1H J 71 | 44 43 dd 1H J 62 71 | 43 41 p 2H J 64 | 39 38 m 2H | 36 35 dt 1H J 34 70 | 31 31 m 1H | 30 29 m 1H | 24 23 d 3H J 9 | 11 10 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(C(=O)Nc2ccc(F)cn2)c(Nc2cccnc2C)s1 | ir: 4 10 7 8 8 6 11 13 15 16 9 17 6 10 16 10 7 13 11 16 14 24 19 25 18 13 9 14 9 9 10 8 13 10 9 11 23 8 10 9 28 9 11 10 8 7 7 9 4 7 7 7 7 10 14 7 12 14 6 9 7 8 14 7 7 5 6 6 8 16 8 5 5 4 5 4 5 4 4 4 4 4 6 6 6 9 5 12 7 7 17 15 9 5 7 8 8 6 6 21 7 8 6 6 6 8 6 6 5 11 12 10 4 5 5 5 5 5 7 9 6 8 14 7 6 5 4 5 7 7 5 5 14 17 10 37 53 13 9 50 48 4 5 6 9 7 13 24 67 29 17 65 25 7 6 9 6 3 7 100 4 11 5 0 4 9 29 15 4 5 4 3 4 5 4 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 5 4 4 3 4 5 4 4 4 5 6 3 6 8 10 8 11 24 22 7 6 6 4 5 5 5 4 3 4 4 4 4 4 5 5 6 13 7 7 9 15 37 66 71 25 27 18 9 9 5 5 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 4 3 4 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3; 1HNMR: 97 97 s 1H | 83 83 dd 1H J 18 141 | 82 82 dd 1H J 21 41 | 75 74 m 3H | 73 73 dd 1H J 41 78 | 72 72 dd 1H J 21 78 | 28 28 s 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)C(C)(C)CCC(=O)N4C)ncc2Cl)c1 | ir: 2 3 3 3 1 1 2 1 2 1 4 2 1 1 1 1 1 1 3 2 5 6 2 8 1 1 1 4 1 1 2 0 1 3 2 5 4 6 20 31 100 43 5 4 8 4 1 3 4 0 1 1 1 3 7 7 2 0 1 1 0 0 1 1 1 0 3 1 2 4 0 1 0 0 0 1 0 1 1 1 1 1 1 1 4 2 1 0 1 1 0 1 0 1 1 1 1 2 1 1 3 3 1 1 2 1 7 1 1 10 7 8 1 5 3 1 1 1 1 1 1 1 1 4 2 4 3 3 5 3 5 2 1 2 1 1 0 1 2 2 20 3 4 10 21 12 6 15 26 19 4 20 28 18 15 5 90 2 7 7 2 1 1 2 8 3 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 0 0 0 1 1 1 1 1 0 0 1 1 2 6 7 3 5 18 3 2 2 1 1 1 1 1 1 1 1 1 1 2 4 2 2 1 1 1 7 17 8 16 26 57 19 3 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 91 s 1H | 89 88 s 1H | 85 85 s 1H | 79 79 t 1H J 21 | 76 75 m 2H | 75 74 m 2H | 73 73 d 1H J 21 | 71 70 d 1H J 79 | 65 65 q 1H J 51 | 35 35 s 3H | 30 29 d 3H J 51 | 26 25 t 2H J 77 | 21 20 t 2H J 77 | 14 13 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
ClCc1cccc(C2(c3cccc(CCl)c3)c3ccccc3-c3ccccc32)c1 | ir: 1 1 7 1 2 1 1 1 1 1 2 1 0 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 3 6 2 3 3 1 1 1 1 39 32 38 10 1 2 1 3 10 5 1 1 1 1 1 1 1 0 1 0 1 1 1 0 1 1 0 1 1 2 2 7 4 15 2 5 1 1 1 1 3 5 4 2 1 1 1 2 1 2 10 8 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 2 1 1 1 1 2 1 1 1 12 1 1 1 1 1 1 1 1 3 13 5 1 1 1 1 1 6 20 2 1 2 10 34 5 1 1 2 1 1 2 1 2 1 3 1 1 1 19 3 1 1 1 7 1 1 1 1 0 0 1 1 0 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 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 1 0 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 2 2 2 1 0 1 3 2 4 4 6 8 100 58 1 3 3 1 0 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 79 78 dd 2H J 12 68 | 74 73 m 8H | 72 72 tt 2H J 9 21 | 71 71 dd 2H J 14 72 | 70 69 ddd 2H J 15 22 73 | 46 46 t 4H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Sc1nc(-c2ccccc2)ns1 | ir: 1 2 3 2 1 2 3 2 2 5 4 4 2 2 2 2 1 2 2 2 1 2 2 2 2 3 6 5 8 7 19 19 29 6 4 3 3 9 26 84 20 14 16 2 6 7 5 14 4 7 4 0 2 4 8 4 5 5 2 0 2 4 2 2 3 4 8 8 12 38 3 0 3 8 5 9 11 7 15 3 4 4 4 1 3 3 1 1 3 2 1 1 3 3 3 2 3 2 1 2 3 2 1 1 3 2 1 2 3 66 4 2 4 2 0 2 3 2 1 3 4 5 5 11 36 8 1 2 3 2 1 3 4 3 13 10 16 2 2 2 3 3 5 12 12 9 6 3 4 2 3 5 4 3 2 3 2 1 1 3 2 0 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 5 4 4 4 6 6 5 6 6 5 5 1 4 6 4 7 6 4 3 3 4 5 6 3 5 6 3 5 4 4 2 3 3 2 1 2 3 2 1 2 3 2 2 2 4 4 4 11 10 81 100 42 25 10 7 4 6 2 1 3 4 2 1 2 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 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3; 1HNMR: 80 80 dt 2H J 11 91 | 76 75 m 3H | 66 66 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(C2=CCN(Cc3ccccc3)C2)cc1F | ir: 1 2 2 2 2 2 4 13 1 3 3 2 2 2 2 1 1 1 2 1 1 2 2 2 3 3 2 1 0 1 10 6 2 3 3 1 1 2 7 30 31 2 2 1 2 3 2 2 10 3 2 4 13 15 21 3 3 5 2 0 1 3 1 1 2 28 19 48 21 3 2 2 2 2 25 7 10 14 10 12 3 3 2 1 2 2 9 7 9 17 9 10 8 2 2 4 7 7 5 1 3 2 1 2 3 2 3 2 2 1 1 2 2 2 2 2 7 5 4 5 6 2 1 2 2 1 1 2 2 4 13 9 2 3 5 21 10 1 2 2 5 38 8 31 12 1 0 26 5 3 2 6 13 10 3 4 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 2 2 3 1 0 2 4 2 0 16 41 42 100 60 14 5 3 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 73 m 0H | 73 73 s 1H | 73 72 m 3H | 73 72 m 2H | 72 71 m 3H | 64 63 td 1H J 10 21 | 39 38 s 1H | 37 37 d 2H J 9 | 34 34 d 2H J 21 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)NCc1cc(C#CC(C)(C)OC)ccc1Cl | ir: 10 14 19 15 7 8 11 6 9 5 4 5 3 5 5 4 3 5 4 3 5 7 9 17 15 38 48 39 71 24 9 17 9 6 7 5 2 3 6 4 2 3 2 3 8 6 3 2 2 3 2 1 3 7 30 13 7 7 7 0 2 13 5 17 4 5 5 17 23 16 8 5 7 16 2 6 3 2 2 1 2 4 2 2 2 2 4 1 2 2 7 16 40 15 5 15 9 5 4 8 12 8 3 4 3 1 2 3 2 3 3 3 8 3 1 3 7 6 3 8 24 16 18 6 9 6 41 24 9 9 7 14 5 4 1 2 2 5 6 22 40 16 12 13 49 100 38 38 46 75 18 19 4 6 4 3 2 1 1 1 4 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 1 2 2 3 4 3 3 2 3 3 4 9 11 24 5 32 86 24 6 4 2 3 2 2 3 2 2 2 1 1 2 1 1 2 3 5 3 19 44 22 58 79 28 19 8 7 4 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 74 74 dt 1H J 8 15 | 74 73 d 2H J 14 | 63 63 t 1H J 58 | 46 45 dd 2H J 8 58 | 37 37 s 3H | 32 32 s 3H | 16 16 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C=C(c2ccc3ncnn3c2)OC12CCC(C1OCCO1)CC2 | ir: 0 1 1 1 3 2 2 6 1 0 0 0 4 1 1 4 1 2 2 11 2 1 2 1 1 0 0 1 2 3 0 1 1 0 4 1 1 1 2 6 9 2 2 12 29 22 3 0 3 1 5 5 1 3 3 6 2 7 7 3 17 25 3 1 6 14 4 1 2 2 6 22 2 2 1 1 12 7 9 18 6 2 1 9 1 1 1 4 1 4 2 2 3 2 1 1 1 2 3 3 2 4 1 7 11 10 3 11 10 21 3 17 5 16 13 6 19 33 18 3 5 9 3 10 12 6 7 2 3 7 2 1 2 2 3 3 1 1 0 1 2 1 3 5 10 4 1 12 2 1 1 3 5 5 1 1 1 1 0 1 0 0 0 1 1 0 1 1 1 1 27 3 0 0 1 1 0 0 0 0 0 0 0 1 6 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 2 1 1 2 3 5 9 7 4 6 4 7 6 4 16 100 27 6 52 40 8 9 3 1 4 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 87 d 1H J 15 | 84 84 s 1H | 79 78 dd 1H J 13 93 | 78 77 d 1H J 93 | 63 62 s 1H | 46 46 d 1H J 40 | 40 39 m 2H | 38 38 m 2H | 23 22 ddd 2H J 62 89 141 | 20 19 ddd 2H J 62 89 141 | 19 18 m 4H | 16 15 ddt 2H J 64 90 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21 | ir: 6 4 4 6 3 3 8 2 4 10 3 1 6 11 8 3 2 4 2 1 1 7 9 2 2 2 3 1 1 2 3 3 12 11 17 12 4 4 5 5 6 12 12 2 2 7 4 3 3 6 7 3 12 28 38 100 39 3 6 5 4 2 3 4 3 5 4 4 8 5 2 3 3 4 4 11 19 16 3 5 4 3 12 12 18 23 26 14 19 9 6 5 18 17 18 11 8 3 3 5 11 5 1 1 2 2 1 1 2 3 11 3 2 4 3 2 4 3 6 12 6 11 7 4 5 6 3 3 4 3 2 6 6 8 6 4 1 1 8 4 3 3 4 5 37 42 30 15 53 67 19 14 10 7 22 46 9 0 2 2 1 2 10 33 2 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 0 1 2 2 1 1 2 2 3 2 4 2 2 3 4 2 6 14 18 13 9 10 12 20 10 4 2 3 47 10 3 5 2 2 2 2 3 2 2 4 3 22 26 75 32 11 5 21 9 13 3 3 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 93 93 t 1H J 58 | 85 85 t 1H J 9 | 77 76 s 1H | 74 73 dq 2H J 9 79 | 73 72 m 2H | 46 45 dt 2H J 9 58 | 45 44 d 2H J 62 | 42 42 qd 2H J 9 72 | 28 27 t 1H J 62 | 13 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO[C@@H]1CCN([C@@H](C)COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1 | ir: 1 0 0 1 2 1 1 1 2 2 2 1 1 2 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 3 3 7 9 3 1 1 2 2 6 46 11 6 2 1 1 1 1 0 1 1 0 0 0 1 1 0 1 1 2 2 2 1 1 1 1 3 3 8 8 11 1 1 3 3 1 2 2 4 2 2 6 5 8 4 4 2 1 2 3 1 1 1 2 2 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 5 4 6 6 1 1 1 1 1 1 2 1 1 4 2 2 2 1 2 6 2 2 5 17 5 1 1 0 1 3 2 10 3 10 4 1 1 1 1 1 2 7 1 1 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 1 1 0 4 3 3 8 9 6 26 100 30 6 4 3 2 2 2 1 1 1 1 1 0 0 1 1 0 0 0 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 m 6H | 73 72 m 9H | 41 40 dtq 1H J 17 32 45 | 36 36 dd 1H J 46 106 | 34 33 dd 1H J 46 106 | 32 32 d 3H J 15 | 31 29 m 3H | 28 27 dddd 1H J 18 51 68 119 | 27 26 m 1H | 20 19 dddd 1H J 27 51 71 123 | 18 17 ddt 1H J 49 69 125 | 12 12 d 2H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(CCCCOCC12CC3CC(CC(C3)C1)C2)OCC | ir: 1 5 8 7 16 16 8 3 6 11 7 8 13 7 5 2 1 4 5 2 1 4 8 7 1 3 3 2 5 4 3 1 1 3 3 1 1 4 4 3 3 4 4 2 2 4 3 3 3 4 3 2 5 10 10 12 14 60 41 1 10 10 8 11 12 10 22 11 33 14 24 47 18 23 40 49 45 48 40 29 13 7 3 3 10 4 5 38 7 5 1 2 4 6 4 7 11 7 4 4 5 4 4 4 6 8 13 12 38 42 27 31 54 29 15 16 11 25 17 19 25 13 8 18 13 18 15 32 83 22 14 6 6 9 8 16 5 4 3 3 4 2 1 4 4 2 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 4 3 2 2 4 4 2 2 6 3 2 4 12 8 3 9 17 22 15 12 31 29 11 9 20 13 89 100 40 12 4 4 5 3 1 3 3 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 46 45 t 1H J 38 | 37 36 dq 2H J 63 113 | 36 35 dq 2H J 64 114 | 34 34 s 2H | 34 34 t 2H J 50 | 21 20 dqd 3H J 49 57 107 | 18 16 m 5H | 16 15 m 11H | 15 14 m 2H | 12 11 t 6H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2CCN(C(=O)CC(=O)O)CC2)cc1OC1CCCC1 | ir: 0 3 3 3 2 1 6 6 3 12 8 9 12 5 3 4 4 7 10 21 37 46 23 26 18 4 3 3 4 4 7 9 2 1 1 2 3 6 3 4 3 1 3 2 1 1 1 3 3 2 2 2 11 13 8 12 5 1 2 4 2 2 2 6 5 2 7 5 3 2 1 2 1 7 7 8 3 22 35 38 10 12 6 2 3 4 2 4 4 9 4 6 6 4 3 5 5 4 4 11 5 2 1 2 5 9 6 2 6 12 11 9 6 3 6 4 1 3 7 4 3 1 7 4 6 9 21 20 20 6 5 3 2 5 9 10 2 7 5 6 7 11 25 43 16 9 9 25 18 10 14 6 3 1 1 2 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 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 2 2 0 1 3 4 9 7 3 3 1 2 3 5 4 24 10 29 45 12 5 2 1 0 1 4 6 48 100 15 3 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; 1HNMR: 68 68 s 2H | 68 68 s 0H | 68 67 dt 1H J 7 14 | 48 48 p 1H J 37 | 39 38 s 3H | 37 36 ddd 2H J 59 86 121 | 36 35 ddd 2H J 59 86 123 | 34 34 s 2H | 28 27 m 1H | 21 20 ddt 2H J 57 86 130 | 20 18 m 7H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCN1CCC(c2cccc(F)c2)CC1 | ir: 2 5 3 9 1 6 2 4 2 3 4 13 14 4 6 17 12 4 3 2 2 5 3 4 15 11 4 5 35 18 7 5 29 5 4 1 3 9 5 1 4 12 90 22 14 5 8 75 16 11 12 3 8 23 8 6 6 5 4 0 10 24 10 4 7 10 12 7 6 22 45 11 6 7 17 5 3 5 7 18 74 72 13 4 10 13 7 21 19 8 12 25 16 6 10 9 7 5 10 7 12 35 30 11 7 10 15 15 18 6 6 10 9 15 14 8 10 9 14 8 5 9 14 14 12 27 11 5 9 11 10 6 17 5 3 16 5 41 60 18 23 15 8 10 6 20 38 36 5 3 10 4 18 1 3 32 5 1 2 3 5 11 3 3 2 0 1 2 1 0 1 2 1 0 1 2 2 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 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 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 3 1 2 4 3 1 3 6 8 7 14 15 8 8 13 12 8 24 36 25 39 100 53 19 34 19 12 4 9 6 3 3 3 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 76 75 m 1H | 75 74 m 1H | 73 73 td 1H J 50 76 | 72 72 m 2H | 71 70 ddt 1H J 10 20 78 | 70 69 m 2H | 47 46 p 1H J 49 | 33 32 m 2H | 30 29 ddd 2H J 54 81 114 | 28 28 ddd 1H J 62 79 101 | 27 26 m 4H | 26 25 ddd 2H J 55 82 115 | 24 24 s 2H | 24 23 ddd 1H J 27 49 117 | 23 22 ddd 1H J 27 49 115 | 21 19 m 6H | 18 17 m 3H | 17 16 dtd 1H J 47 71 120 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(CC4CC4)C3=O)CC2)c2ccc(Cl)cc2n1 | ir: 8 7 7 7 9 8 8 5 7 6 4 6 8 4 3 5 8 7 7 11 6 6 4 6 7 6 8 10 11 8 5 6 8 11 11 7 6 7 14 13 11 12 31 16 6 9 8 8 11 6 5 6 5 2 5 5 10 7 10 5 4 4 5 7 5 4 13 11 33 13 7 5 5 4 5 5 4 4 5 4 5 14 5 6 6 10 5 5 5 6 6 9 5 3 5 6 7 8 7 4 3 4 5 5 5 7 6 4 4 5 9 6 4 4 6 4 4 6 6 5 7 6 7 7 7 6 6 4 7 9 10 8 5 7 6 5 4 5 5 5 9 31 7 4 5 6 11 32 46 23 40 40 21 8 13 4 4 7 5 0 5 100 43 7 6 13 5 4 4 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 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 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 4 4 8 5 3 5 5 5 7 7 10 9 8 7 9 27 5 5 9 6 2 5 5 3 3 4 6 4 3 5 7 5 15 56 6 5 5 6 9 16 10 8 7 6 17 53 11 5 4 5 4 4 4 4 4 3 4 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 2; 1HNMR: 80 79 d 1H J 90 | 78 77 d 1H J 22 | 74 73 dd 1H J 22 90 | 70 69 d 1H J 93 | 63 63 s 1H | 58 57 s 2H | 44 43 ddd 1H J 63 73 93 | 35 34 m 4H | 35 34 d 2H J 49 | 34 33 m 6H | 20 19 m 1H | 18 15 m 6H | 14 13 pt 1H J 49 62 | 6 5 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC1CCOC1 | ir: 4 4 4 3 5 9 11 4 7 5 3 1 2 2 2 2 3 3 4 1 4 2 1 1 1 2 2 4 7 11 11 9 1 1 1 1 1 0 2 0 3 4 3 6 8 4 3 2 3 4 13 12 10 1 4 5 4 1 2 2 3 2 5 7 10 5 3 2 2 4 4 3 13 9 17 28 7 3 2 1 1 1 1 1 0 1 1 1 1 2 9 7 10 4 2 1 1 2 2 4 7 16 6 6 13 21 18 11 1 3 4 4 6 6 11 2 7 5 4 5 3 4 3 5 19 33 8 10 9 9 7 7 5 7 9 7 3 2 1 1 1 2 4 9 100 47 3 4 2 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 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 1 0 1 1 1 1 1 1 1 0 1 1 1 1 3 2 4 5 3 6 9 12 6 5 5 9 4 7 41 40 10 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 42 41 q 2H J 65 | 38 37 m 2H | 36 36 ddd 1H J 26 44 107 | 35 34 dd 1H J 36 111 | 26 25 m 2H | 24 23 m 1H | 21 20 m 1H | 19 18 m 1H | 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(Nc1cccc(Cl)c1)N1CCCC(C2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1 | ir: 11 6 8 7 14 18 4 22 5 9 20 8 7 17 7 31 7 4 8 12 18 10 23 9 5 9 6 6 7 13 13 18 16 5 6 11 39 17 15 11 14 27 13 24 15 9 20 35 44 15 15 16 8 8 5 10 7 8 11 5 5 5 8 3 6 23 36 16 22 14 10 8 4 9 4 4 5 12 3 4 5 7 4 3 5 5 5 31 13 9 7 8 6 5 3 5 8 5 5 8 12 11 3 6 17 27 9 18 8 8 0 10 11 17 6 6 8 8 5 11 11 6 3 5 8 7 8 7 9 22 5 5 5 6 8 6 8 3 5 16 25 13 9 20 8 11 24 29 6 12 10 35 35 19 41 83 35 16 5 7 7 91 24 11 5 4 4 4 3 2 3 4 3 3 4 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 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 2 3 4 3 2 3 4 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 4 3 2 3 4 3 2 3 4 3 3 4 5 5 9 6 9 6 4 7 10 8 14 5 11 31 100 71 14 8 5 7 7 6 6 4 3 4 4 4 6 8 6 7 6 10 16 7 43 36 52 53 67 13 4 6 4 3 5 4 4 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 2 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 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 84 84 s 1H | 81 80 s 1H | 76 75 t 1H J 22 | 75 74 m 2H | 73 71 m 7H | 70 70 ddd 1H J 12 22 77 | 39 38 dd 1H J 50 125 | 36 35 m 2H | 35 33 m 2H | 31 31 dt 1H J 9 141 | 27 26 tt 1H J 50 62 | 20 19 dtdd 2H J 47 73 92 149 | 18 17 m 1H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC[C@@H]1CC[C@@H](C2CC3(CC(=O)C3(Cl)Cl)C2)CC1 | ir: 5 3 3 3 1 2 2 1 2 2 2 1 1 1 2 1 0 2 3 5 100 3 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 5 8 1 2 4 6 7 5 2 2 4 5 5 5 3 5 10 8 8 3 7 3 5 9 3 4 7 4 2 3 4 9 8 5 2 2 1 8 7 3 4 5 5 4 6 25 4 2 1 1 1 3 3 3 3 5 2 1 2 2 5 15 6 28 9 10 6 4 8 3 10 10 16 10 7 6 5 4 6 4 3 3 3 6 4 1 3 2 3 3 2 2 3 3 19 9 13 28 8 5 10 10 62 72 1 8 3 2 0 0 2 1 0 0 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 4 2 3 6 6 5 48 24 6 6 12 5 9 8 22 27 53 21 3 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 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; 1HNMR: 30 30 s 1H | 22 21 dd 2H J 50 130 | 19 18 m 3H | 18 18 qt 1H J 31 59 | 15 11 m 14H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C(C)C)[C@@H]1CC[C@H](NC(=O)CNc2nc(N(C)C)nc3ccc(Cl)cc23)[C@H](COC)C1 | ir: 9 6 5 6 7 3 4 3 4 3 5 3 2 6 4 5 18 4 5 4 3 3 3 4 2 2 3 5 6 26 6 1 2 8 1 1 4 3 3 8 4 13 14 6 4 4 6 8 36 3 3 4 3 6 6 8 9 7 3 3 5 3 1 1 1 1 3 7 2 2 1 2 2 2 1 2 2 3 3 3 3 1 1 1 2 3 1 4 6 4 1 4 8 4 4 7 1 2 3 3 3 2 1 3 4 3 4 4 3 3 3 5 1 1 2 3 3 3 4 4 5 8 5 3 4 7 4 10 4 3 2 3 2 3 4 3 6 25 5 3 3 2 6 7 100 16 21 30 66 10 7 1 2 19 2 3 3 12 2 1 1 0 0 1 1 1 34 1 1 0 1 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 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 2 1 1 2 2 1 1 2 2 2 3 3 2 6 12 2 3 27 7 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 2 3 3 8 9 10 19 42 23 7 3 2 2 1 1 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 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 80 m 2H | 78 78 dd 1H J 26 82 | 77 76 t 1H J 61 | 61 61 d 1H J 86 | 42 41 m 2H | 36 35 m 2H | 33 33 dd 1H J 60 117 | 33 33 s 3H | 32 32 s 5H | 31 30 hept 1H J 66 | 28 26 m 2H | 26 25 dq 1H J 71 123 | 19 17 m 4H | 16 15 m 3H | 12 11 d 3H J 66 | 11 11 t 3H J 70 | 11 10 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2nc(C(=O)N3CCCCN3C(C)=O)cc2-c2ccccn2)cn1 | ir: 3 3 2 12 5 3 4 4 3 1 2 2 2 2 4 2 4 5 4 1 1 2 10 8 5 6 5 5 6 5 6 9 11 2 12 6 6 7 12 10 19 8 2 4 3 7 5 4 5 2 2 8 3 3 100 6 5 5 1 2 1 1 3 3 5 2 1 3 4 34 69 1 4 2 2 13 3 2 2 7 4 2 2 2 3 1 1 0 1 13 2 3 1 1 1 2 2 1 2 9 2 2 5 4 4 2 1 2 0 1 14 6 2 2 2 2 2 15 10 3 2 8 20 7 5 19 10 12 7 4 16 26 11 4 3 13 10 25 10 6 8 1 2 4 4 2 5 43 12 5 10 4 4 19 14 9 61 2 1 0 2 18 43 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 0 2 2 2 2 2 1 1 2 2 4 8 2 5 20 50 17 20 4 2 2 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 87 d 1H J 19 | 87 87 dd 1H J 17 41 | 80 80 m 2H | 78 77 td 1H J 17 69 | 77 76 s 1H | 73 73 ddd 1H J 15 40 71 | 71 70 d 1H J 82 | 40 39 s 2H | 38 38 m 2H | 36 36 m 2H | 22 21 s 2H | 20 18 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccccc1C1CC(C)(C)c2cc(C(=O)O)ccc2N1 | ir: 11 2 21 32 19 6 6 5 4 6 8 4 5 7 3 9 17 2 1 7 19 16 32 34 12 3 2 5 3 2 2 3 2 1 1 3 2 1 3 9 3 1 8 21 3 5 2 3 2 0 2 4 2 1 11 12 2 1 2 3 3 0 2 3 3 0 2 3 8 3 3 4 2 3 9 10 4 12 8 17 10 2 4 3 1 1 3 3 3 5 4 3 1 1 3 2 1 1 3 3 4 4 11 6 2 6 7 3 1 3 3 2 1 3 4 3 5 15 14 5 4 4 4 6 3 3 5 2 2 2 7 6 2 4 5 3 31 17 8 20 12 4 4 3 7 20 15 11 3 12 3 2 8 27 7 7 8 3 3 4 1 2 2 3 8 7 2 0 1 2 1 0 1 2 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 2 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 3 1 2 2 2 1 3 8 10 2 12 65 19 6 5 3 2 3 3 2 34 100 4 6 1 2 3 2 1 2 3 3 3 4 6 71 74 2 6 6 4 2 3 3 1 2 3 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 3 1 0 1 2 1 0 1 2 1 1 2 3 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 80 80 d 1H J 22 | 78 78 dd 1H J 21 78 | 72 72 td 2H J 13 79 | 72 71 m 2H | 69 69 d 1H J 78 | 50 49 m 1H | 48 47 d 1H J 70 | 28 26 m 2H | 24 24 dd 1H J 51 136 | 22 21 dd 1H J 51 136 | 14 14 s 2H | 13 13 s 2H | 12 12 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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