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CC(C)N1C(=O)C(=O)NC1=NC(=N)Nc1ccc(Cl)c(Cl)c1 | ir: 4 5 3 3 3 1 2 3 1 2 1 1 1 1 2 6 5 2 2 4 3 5 6 12 14 16 6 6 4 1 2 4 2 4 5 3 13 8 3 4 12 4 10 7 9 3 3 3 1 1 2 1 7 13 22 5 7 3 2 2 2 1 2 3 1 1 2 5 7 2 2 4 2 2 3 5 28 7 2 1 2 2 2 2 1 2 1 1 1 1 1 1 2 2 1 1 1 3 19 2 1 2 2 1 4 5 8 3 2 1 1 1 2 1 1 2 5 6 2 3 3 3 5 10 2 3 2 2 1 2 3 1 1 1 1 2 4 2 1 1 3 10 4 8 100 38 5 3 2 2 2 3 3 16 20 0 1 2 2 4 23 12 8 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 2 4 13 8 3 2 2 2 2 1 1 1 1 1 1 1 1 1 2 7 1 1 1 2 5 4 14 29 17 12 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 s 1H | 82 81 s 1H | 80 80 s 1H | 74 74 dd 1H J 22 79 | 74 74 d 1H J 22 | 73 72 d 1H J 79 | 47 46 p 1H J 68 | 13 13 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc[nH]c1CSCCC1=NCCS(=O)(=O)N1 | ir: 12 3 1 2 3 4 4 13 16 22 6 3 2 4 1 3 2 2 2 2 2 6 5 4 7 2 2 3 4 5 2 4 3 3 15 10 7 2 4 3 2 3 3 15 15 5 3 11 2 2 2 10 12 9 5 7 25 8 3 3 1 2 4 4 2 1 3 4 7 19 6 8 100 6 2 0 2 6 2 1 2 2 1 2 6 13 51 12 28 43 45 8 2 4 11 3 1 4 7 19 11 31 6 2 11 15 3 18 8 3 2 2 2 4 2 3 2 7 5 24 8 13 7 3 2 2 5 5 5 3 8 3 2 2 2 1 2 5 9 19 18 3 2 2 1 1 2 1 2 5 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 2 3 7 29 9 2 4 2 4 3 4 47 13 15 4 2 2 7 4 1 2 1 1 1 2 3 55 23 2 1 2 2 2 3 3 11 25 7 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 d 1H J 55 | 76 75 s 1H | 38 37 s 2H | 34 34 s 4H | 30 29 t 3H J 55 | 26 25 t 2H J 56 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)CCNC(=O)N2 | ir: 1 1 1 2 3 2 3 4 5 3 1 3 4 3 2 6 10 11 5 4 3 2 1 3 4 4 2 2 2 1 2 2 3 1 6 9 5 2 5 3 2 17 100 100 95 7 6 5 5 1 2 3 2 23 25 17 6 1 1 2 1 1 2 2 5 2 6 3 9 22 5 5 1 0 1 2 1 1 1 1 1 0 1 1 1 1 2 2 1 2 4 2 1 2 2 2 1 1 14 10 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 4 1 4 4 3 5 4 3 3 1 2 2 2 1 1 4 6 9 1 1 1 1 1 3 22 6 3 2 8 2 2 1 1 1 2 2 4 3 5 7 4 5 19 40 1 3 4 2 6 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 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 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 5 2 8 22 15 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 3 2 5 4 39 36 10 4 3 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 84 84 s 1H | 73 72 d 1H J 85 | 68 68 dd 1H J 21 85 | 67 67 dt 1H J 9 19 | 64 63 t 1H J 45 | 38 38 s 3H | 36 35 td 2H J 45 58 | 30 30 td 2H J 8 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2cccc(NS(=O)(=O)c3cccs3)c2n1COC | ir: 5 10 21 8 2 3 26 8 11 18 34 31 12 6 3 8 2 3 4 9 23 12 14 7 4 23 6 6 4 14 13 3 21 16 14 14 8 3 7 41 95 14 6 4 3 5 5 12 7 8 6 35 9 1 2 3 1 1 1 2 3 7 3 6 16 7 2 2 6 3 4 13 3 6 5 10 15 6 5 23 4 21 27 3 2 9 100 23 3 2 1 3 7 5 14 18 5 2 2 2 0 1 3 2 0 8 31 21 4 2 5 14 13 26 19 6 13 13 6 3 2 4 7 6 11 19 36 11 12 26 18 5 2 2 4 6 14 12 4 5 1 3 31 10 14 14 3 1 2 2 2 8 5 5 6 2 17 1 1 7 8 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 3 3 1 2 2 2 2 5 6 12 4 7 24 51 41 9 66 73 8 3 2 2 2 2 2 1 1 2 3 2 1 1 2 2 3 5 10 28 36 39 24 15 4 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 93 s 1H | 77 76 ddd 1H J 11 21 68 | 76 76 dd 1H J 18 70 | 74 73 m 3H | 73 73 t 1H J 70 | 72 71 dd 1H J 49 70 | 55 54 s 2H | 43 42 q 2H J 64 | 33 33 s 3H | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C)c(NC(C)=O)c(Cl)c1 | ir: 2 1 8 22 8 2 1 2 2 1 0 2 2 1 1 3 3 1 21 12 5 16 10 10 2 2 2 2 2 7 15 3 4 27 11 9 3 4 3 1 1 1 1 1 5 0 1 1 1 0 0 2 1 4 1 1 0 1 1 3 2 1 1 5 4 1 4 11 9 5 8 10 2 2 2 5 1 1 1 1 1 1 2 2 1 0 0 0 0 0 1 1 0 0 1 1 1 1 2 17 22 6 3 1 0 1 2 8 3 2 1 1 0 1 2 3 8 7 15 14 4 3 3 2 4 12 2 2 4 2 3 3 19 6 3 1 1 1 1 0 1 1 2 1 9 100 37 13 9 56 10 8 4 0 1 1 1 1 1 1 0 1 0 2 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 2 1 1 1 1 2 1 1 1 2 2 5 8 8 2 5 3 4 2 2 2 1 2 1 1 0 0 1 0 1 1 1 0 1 1 1 2 7 10 20 33 20 5 6 5 2 1 1 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 80 79 d 1H J 22 | 78 78 d 1H J 27 | 39 39 s 3H | 24 24 s 4H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(C(=O)COc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(C)C | ir: 1 3 3 4 4 4 6 3 6 3 4 3 4 7 5 15 6 18 8 17 44 47 27 27 24 12 8 2 8 7 5 4 3 6 15 12 8 5 4 1 2 4 3 0 1 3 3 2 1 2 5 9 14 18 30 29 11 7 5 2 2 2 2 0 2 6 2 4 6 16 3 3 2 4 4 25 15 17 12 6 7 5 4 2 4 4 6 10 6 5 1 1 2 3 1 1 2 3 2 3 5 3 1 3 4 3 1 2 5 2 2 5 6 6 8 17 15 5 2 3 3 7 4 12 9 6 6 5 4 3 2 4 3 1 2 3 5 5 9 3 5 9 51 29 10 14 8 12 16 3 6 3 4 4 4 2 2 1 1 1 2 0 1 2 3 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 0 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 1 1 1 0 1 2 1 0 1 2 1 1 1 3 1 1 2 3 1 2 1 5 7 5 11 14 13 25 18 8 5 1 3 2 3 2 22 100 26 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 81 81 m 2H | 77 76 m 2H | 76 75 m 2H | 70 70 m 2H | 47 47 s 2H | 38 37 hept 2H J 66 | 13 12 d 12H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)Cc1ccccc1Br | ir: 7 8 7 5 6 21 12 12 6 6 7 6 3 3 4 3 3 3 3 3 3 3 4 3 3 4 4 3 3 6 6 4 3 4 5 1 5 25 14 43 20 40 50 34 13 0 3 5 5 3 4 5 5 5 4 4 3 3 3 4 3 3 3 3 3 3 3 3 4 4 3 3 3 10 10 6 3 3 3 3 4 4 5 11 18 15 11 6 17 12 11 9 4 4 3 3 3 3 3 4 4 3 3 3 3 3 3 3 3 4 5 5 6 5 4 5 7 7 8 13 11 4 4 4 5 5 5 4 3 5 6 3 3 7 16 24 39 12 7 16 33 24 13 10 5 3 5 13 19 3 3 3 3 3 3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 8 7 9 5 5 5 4 7 7 12 23 7 31 53 100 21 5 4 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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: 76 75 m 1H | 75 74 ddt 1H J 9 36 56 | 73 73 m 2H | 41 40 d 2H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCC(COCC(NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccccc2F)CC1 | ir: 1 5 2 1 6 2 2 4 4 1 1 1 1 4 8 3 4 3 2 6 11 13 5 5 14 6 9 3 1 2 3 2 2 28 3 7 9 1 5 11 9 13 72 46 4 7 9 3 1 2 1 1 1 3 4 3 2 1 1 0 1 1 3 9 14 5 13 8 20 5 2 2 2 6 6 9 3 2 2 5 14 20 4 3 2 2 1 1 1 2 3 3 3 3 8 2 5 12 1 3 2 3 1 1 5 5 22 16 13 21 3 2 2 5 9 4 2 1 2 2 4 6 3 4 2 2 4 6 1 1 1 1 1 1 1 5 9 23 2 5 25 46 59 20 2 6 34 8 43 7 11 17 4 18 2 1 4 2 1 2 1 2 1 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 2 2 2 2 1 1 3 2 2 6 10 12 56 25 7 58 23 7 2 3 2 1 1 3 4 1 2 3 2 1 1 2 2 3 5 11 34 55 50 100 2 3 2 0 1 1 1 0 0 1 1 0 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 d 1H J 86 | 79 78 m 2H | 78 77 dd 1H J 22 86 | 77 76 d 1H J 59 | 75 74 m 1H | 73 72 m 2H | 72 71 ddd 1H J 16 78 97 | 52 51 m 1H | 40 39 dd 1H J 47 118 | 38 37 dd 1H J 47 118 | 34 34 d 2H J 53 | 28 26 m 4H | 23 22 s 2H | 19 18 ddt 2H J 61 84 123 | 18 17 m 1H | 16 15 ddt 2H J 61 84 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cc(F)ccc1C(F)(F)F)N1CCN(c2nccnn2)CC1 | ir: 3 3 3 3 2 4 6 2 2 3 10 11 9 5 4 3 3 1 1 5 8 1 6 4 4 7 1 2 2 1 1 3 2 3 1 2 2 2 8 7 10 12 10 6 1 0 1 2 2 3 21 15 64 84 25 12 6 7 4 6 3 3 2 1 6 9 10 31 20 0 2 4 1 1 3 2 5 3 2 1 3 8 14 5 3 6 9 2 3 6 4 1 1 1 2 2 2 2 39 37 15 17 10 9 2 24 29 2 2 5 6 17 17 8 6 6 9 34 64 52 53 22 5 3 5 9 6 5 3 5 12 10 4 8 13 17 7 5 5 21 22 15 10 17 15 58 54 25 36 19 35 32 3 18 12 15 3 1 1 1 2 6 5 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 1 0 1 1 0 0 1 1 2 2 2 2 2 5 2 4 3 2 2 4 2 4 25 9 77 100 6 8 3 1 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 86 d 1H J 38 | 82 81 d 1H J 38 | 78 78 ddq 1H J 25 49 71 | 77 76 dd 1H J 27 121 | 73 72 ddd 1H J 27 74 101 | 40 40 m 4H | 39 39 dd 4H J 51 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](Oc1ccc(C(C)(C)C)cc1C(C)(C)C)C(=O)Cl | ir: 8 5 4 13 8 22 6 6 5 13 3 5 5 8 8 10 8 5 8 18 20 6 5 8 20 20 3 5 4 2 2 6 4 2 2 5 6 7 3 10 5 2 2 7 9 1 4 9 6 6 6 9 21 31 34 26 23 11 19 11 9 13 11 21 13 41 29 45 38 11 7 5 25 9 11 7 11 7 7 9 6 8 8 8 5 7 4 5 2 2 6 4 2 3 5 4 2 3 5 5 2 7 7 4 0 4 6 5 8 14 16 33 11 12 18 5 12 9 11 8 13 11 20 14 7 9 11 5 12 21 18 22 24 7 15 21 100 55 11 4 2 5 5 3 23 13 6 1 2 5 5 4 37 24 8 2 5 10 16 8 4 5 3 1 3 4 4 2 7 7 4 1 3 5 3 1 3 5 2 1 2 4 2 1 3 4 2 0 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 0 1 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 4 1 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 1 4 4 1 2 4 5 3 12 7 7 3 2 6 3 5 5 14 10 5 15 91 87 28 16 62 41 33 12 9 6 0 6 4 2 2 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0; 1HNMR: 74 74 d 1H J 22 | 71 71 dd 1H J 22 70 | 68 67 d 1H J 70 | 54 53 q 1H J 50 | 16 15 d 4H J 51 | 14 14 s 8H | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(N=c2[nH]c(=O)n(C[C@H](O)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C | ir: 3 7 6 9 17 6 8 3 3 6 9 8 20 11 11 5 11 5 9 38 8 34 29 24 12 7 3 2 3 3 2 6 10 7 5 4 1 1 3 2 5 3 3 4 5 6 20 5 9 9 12 14 54 100 93 45 16 10 4 2 9 4 4 13 5 6 4 4 7 4 7 5 3 7 4 3 7 16 13 21 17 14 9 11 7 5 11 21 12 25 18 63 16 31 13 11 4 5 2 9 5 5 4 3 3 3 2 2 8 2 4 3 2 2 1 1 1 9 6 4 5 4 4 6 18 10 13 14 4 4 2 2 2 2 1 2 2 2 3 2 2 4 5 28 5 6 12 10 5 2 8 6 4 6 1 1 2 40 9 3 5 55 19 54 2 3 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 1 0 1 1 0 0 1 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 1 0 1 0 0 1 1 0 1 0 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 2 2 4 3 3 2 3 4 4 5 4 8 9 14 47 19 15 12 19 15 21 47 25 25 35 6 6 2 0 1 1 1 1 1 2 2 2 1 15 53 5 4 3 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 89 88 s 1H | 77 76 s 1H | 74 73 m 4H | 72 72 d 1H J 19 | 69 68 m 2H | 51 51 d 1H J 62 | 51 50 d 2H J 9 | 47 46 q 1H J 63 | 46 45 hept 1H J 57 | 45 44 dd 1H J 62 130 | 42 42 dd 1H J 62 130 | 23 23 s 3H | 14 13 d 6H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)s1 | ir: 3 3 2 4 11 6 2 4 6 4 4 4 5 4 3 4 7 5 9 9 30 89 100 24 16 5 15 3 3 3 3 3 3 4 4 3 5 3 4 5 17 12 16 10 4 4 3 3 3 3 4 4 8 14 18 13 5 3 3 6 5 7 5 3 5 4 4 5 5 4 3 3 3 7 7 10 26 24 16 21 8 5 6 4 3 3 5 7 9 4 5 9 4 3 4 4 3 4 7 4 2 2 3 3 2 2 7 5 2 3 5 4 27 5 4 3 3 3 4 6 7 48 29 16 13 10 4 4 3 3 2 3 3 2 2 3 7 34 5 2 3 5 11 26 20 8 53 26 11 5 4 6 29 26 10 2 3 4 3 2 3 3 3 2 2 3 3 2 2 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 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 5 5 4 5 8 22 14 5 24 13 6 0 4 13 93 82 24 4 4 5 3 2 4 4 5 5 4 4 8 23 26 10 7 3 3 3 2 3 3 3 2 3 3 3 2 2 3 2 2 2 3 3 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 82 81 t 1H J 51 | 79 79 d 1H J 69 | 76 76 d 1H J 70 | 75 75 d 1H J 79 | 74 74 dt 1H J 9 20 | 73 72 ddt 1H J 9 20 79 | 46 45 dt 2H J 9 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Br)cccc1-c1cccnc1 | ir: 4 4 4 8 5 4 4 4 4 4 4 4 4 4 4 4 4 5 7 8 4 4 4 4 4 4 6 5 3 5 5 8 7 9 28 8 5 4 4 4 4 6 4 3 4 7 13 100 9 0 3 6 4 2 4 6 6 5 4 5 4 4 11 23 7 4 5 7 11 4 5 5 5 4 4 4 4 5 5 6 7 4 5 4 4 4 4 4 4 4 21 9 4 4 4 5 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 14 42 5 5 5 3 5 6 9 16 6 6 5 5 5 5 4 5 4 4 4 4 4 4 5 8 5 62 5 5 5 5 4 4 6 5 4 4 5 7 6 6 7 7 7 5 4 4 4 8 9 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 5 4 4 5 5 7 11 12 29 24 8 6 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 88 88 d 1H J 19 | 87 86 dd 1H J 17 48 | 78 78 dt 1H J 19 84 | 78 77 dd 1H J 11 79 | 75 75 dd 1H J 12 81 | 74 73 dd 1H J 48 82 | 72 71 m 1H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc2ncccc2c1 | ir: 3 2 6 2 3 2 2 2 4 2 3 5 11 3 1 5 8 6 5 3 3 11 5 8 8 10 2 3 1 1 1 7 3 1 1 2 2 9 3 13 26 4 7 1 1 4 4 5 12 6 5 4 4 6 6 14 67 76 11 6 3 1 4 6 4 4 5 3 17 66 14 8 3 4 5 5 1 1 2 2 1 1 2 2 4 4 2 4 1 5 9 6 0 3 23 20 7 36 2 2 3 2 3 2 3 2 2 2 3 2 2 2 2 2 1 2 2 4 3 3 6 8 3 7 16 12 7 10 1 2 3 1 1 2 2 1 1 9 5 2 3 3 9 11 30 15 15 27 7 11 33 87 7 4 4 13 20 7 4 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 3 4 4 3 2 5 4 3 4 6 12 26 13 19 100 4 7 5 4 5 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 dd 1H J 17 41 | 81 80 dt 1H J 19 83 | 80 80 d 1H J 84 | 75 75 m 2H | 73 73 dd 1H J 24 83 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(F)c1-c1cc(-c2cnn(C)c2)c(N(C)C2CC(C)(C)NC(C)(C)C2)nn1 | ir: 3 1 3 2 1 3 2 3 5 11 6 7 5 3 4 2 4 3 2 5 4 3 7 4 2 4 2 1 2 11 8 17 19 54 96 30 27 2 3 7 2 6 2 3 4 6 18 19 18 5 3 1 1 1 2 1 2 4 3 2 5 14 4 45 13 10 3 1 5 7 11 4 5 7 9 4 13 5 3 6 3 4 4 1 1 1 1 2 5 4 2 5 3 13 2 4 5 4 1 2 2 5 14 7 4 4 11 5 3 2 5 5 3 2 2 4 4 7 6 9 11 8 8 4 11 12 15 27 10 7 7 3 10 8 11 36 26 13 11 9 4 4 2 0 4 4 7 11 7 6 17 16 8 4 3 1 2 4 34 4 2 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 0 1 0 1 1 1 1 1 2 1 5 2 1 3 3 2 4 3 3 4 4 6 10 34 100 17 42 13 16 10 5 5 2 3 2 2 1 2 2 2 1 7 17 10 34 16 19 29 9 3 3 2 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 s 1H | 77 77 s 1H | 75 75 d 1H J 18 | 74 73 td 1H J 51 78 | 73 72 ddd 1H J 13 79 101 | 69 69 dd 1H J 11 77 | 42 41 dtdd 1H J 16 51 66 82 | 39 39 s 3H | 39 39 s 3H | 33 32 d 3H J 15 | 20 19 m 2H | 18 17 m 2H | 16 15 s 1H | 13 13 s 5H | 12 11 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1[nH]c2ncccc2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1 | ir: 4 8 5 2 2 1 1 2 2 2 6 8 5 9 5 8 10 2 2 3 4 8 6 22 8 4 2 6 5 2 12 12 9 3 4 5 5 3 33 49 19 11 6 17 7 7 14 27 16 22 7 11 5 8 15 4 2 2 3 12 5 2 2 4 2 1 1 1 1 9 2 2 1 1 2 2 2 4 2 2 1 3 6 6 9 2 3 2 2 2 3 5 5 7 30 3 2 13 5 21 20 3 2 3 11 3 2 1 2 1 1 2 2 3 1 3 9 6 3 3 3 7 2 3 2 5 4 2 2 4 19 3 2 2 12 35 4 1 1 3 6 19 3 4 13 3 6 3 5 0 38 8 19 8 100 5 4 8 60 15 3 3 2 1 17 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 3 1 1 2 2 2 6 15 67 21 6 3 3 2 1 1 2 2 1 2 3 1 2 2 3 3 46 5 2 3 12 23 55 17 36 12 5 6 15 37 10 3 2 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 d 1H J 33 | 88 87 dd 1H J 22 38 | 84 84 dd 1H J 21 74 | 81 81 s 1H | 77 76 m 6H | 75 74 dddd 1H J 13 26 48 114 | 73 72 dd 1H J 87 115 | 72 72 dd 1H J 39 74 | 71 71 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(F)c1ccc(OCc2ccccc2)c2ncccc12 | ir: 1 4 3 4 2 2 9 3 4 9 32 28 6 5 6 2 1 5 2 1 1 5 3 2 1 2 5 15 20 7 28 5 8 8 11 7 4 9 79 34 61 48 6 2 4 3 4 4 2 1 1 1 20 32 43 23 2 2 1 2 2 8 13 22 40 12 7 22 25 50 5 7 4 2 10 3 3 6 2 6 14 50 15 37 15 3 10 13 19 18 5 1 1 1 2 1 1 5 4 15 11 5 2 4 9 30 25 13 7 4 2 3 2 1 0 2 3 11 16 5 9 5 2 1 1 2 2 1 1 1 1 3 3 4 4 6 9 5 2 7 9 18 21 70 100 21 6 1 1 5 9 9 6 10 3 35 2 4 1 1 4 5 1 3 3 2 1 1 1 0 0 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 3 6 9 27 47 68 88 72 15 5 5 5 4 1 2 2 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 88 88 dd 1H J 21 77 | 87 87 dd 1H J 21 41 | 81 81 dd 1H J 37 102 | 75 74 dd 1H J 40 77 | 74 73 m 5H | 73 73 m 1H | 52 51 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC1CCCCN1c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)OCC)c1 | ir: 5 11 11 3 2 4 4 3 2 5 3 2 3 3 3 2 8 4 3 4 4 3 3 2 2 3 4 2 2 3 4 4 2 6 11 2 1 2 2 1 2 3 2 1 4 3 2 0 3 4 3 2 3 11 10 52 5 4 2 1 2 3 3 1 4 4 16 4 5 6 8 1 4 5 5 5 4 12 6 4 3 4 1 1 2 3 11 2 4 4 2 3 4 5 19 4 5 11 16 13 20 7 0 3 5 8 4 8 4 9 11 15 100 14 13 5 5 7 9 9 5 5 4 11 16 6 8 4 8 3 2 5 3 3 4 4 4 2 2 2 3 2 2 3 12 8 23 9 34 7 3 3 4 3 2 2 2 2 1 6 2 2 9 22 4 2 1 3 2 1 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 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 3 2 2 3 5 3 2 3 4 1 4 4 9 7 20 21 13 52 19 14 11 6 2 5 3 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 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; 1HNMR: 78 77 m 2H | 77 76 dq 2H J 14 110 | 73 73 m 1H | 69 69 dt 1H J 13 25 | 68 68 t 1H J 21 | 42 41 p 2H J 64 | 38 38 m 1H | 36 34 m 2H | 33 33 m 1H | 20 19 m 1H | 19 18 m 1H | 18 14 m 11H | 14 12 m 1H | 12 12 m 3H | 10 10 m 3H | 10 9 t 3H J 76 | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCCn1ncc2ccc(N)cc21 | ir: 10 6 2 13 7 8 5 5 3 3 3 3 11 20 4 3 3 3 2 3 3 4 3 3 2 2 2 3 2 3 3 3 3 3 2 3 5 4 6 4 3 2 2 3 2 2 2 3 3 1 2 4 7 19 16 0 3 3 3 4 2 5 2 2 2 7 4 9 5 2 2 2 2 3 3 3 3 3 20 13 11 3 2 2 2 3 2 3 5 3 2 2 2 3 2 4 2 2 2 3 4 3 2 3 22 8 3 3 5 6 3 3 2 3 2 5 4 4 5 3 3 2 2 3 3 4 6 3 3 2 2 2 2 3 2 2 3 2 2 2 2 3 3 4 3 5 1 4 3 0 1 8 12 59 19 1 4 22 38 4 3 5 2 2 46 10 3 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 2 2 2 2 2 2 2 2 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 3 2 2 2 3 3 2 3 4 4 3 3 3 3 2 4 7 5 3 8 15 15 3 4 2 2 2 2 2 2 2 2 2 2 1 3 4 1 100 32 1 3 4 1 1 4 4 0 2 9 78 99 10 2 4 4 5 3 2 3 3 1 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 79 d 1H J 22 | 79 78 dd 1H J 21 81 | 70 69 d 1H J 25 | 67 66 dd 1H J 21 81 | 58 58 s 2H | 42 41 t 2H J 57 | 35 34 t 2H J 62 | 33 33 s 3H | 21 20 p 2H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(C#N)cc2)cc1 | ir: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 5 2 2 1 1 1 1 1 1 2 14 15 2 1 5 2 15 3 2 10 3 2 4 1 3 1 2 2 2 1 1 1 1 0 1 1 1 3 5 30 19 5 1 4 18 12 5 2 16 5 6 4 6 4 38 2 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 4 10 1 1 2 1 1 1 1 1 3 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 3 6 6 4 12 6 4 5 3 8 3 9 4 2 6 2 2 0 1 1 1 1 1 1 1 1 2 6 13 9 6 23 16 3 3 13 5 9 3 1 1 1 1 1 2 3 1 1 1 1 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 3 0 1 1 0 1 1 1 0 0 0 1 0 0 1 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 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 2 1 1 2 4 3 1 1 2 3 5 4 10 20 2 34 100 12 15 6 4 4 5 1 3 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 2H | 75 74 m 2H | 74 73 m 2H | 70 70 m 2H | 38 38 s 3H | 23 23 s 4H | 14 14 s 2H | 10 9 s 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CN(CCBr)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C | ir: 6 10 2 9 26 13 8 4 6 15 15 30 23 3 3 6 28 25 11 15 7 3 4 6 5 18 19 7 6 3 11 20 15 17 12 5 8 12 11 7 9 5 100 24 7 3 4 4 2 1 2 3 4 2 3 6 4 2 6 11 14 20 10 14 4 9 6 9 8 3 4 3 2 7 8 15 3 5 3 3 7 19 9 36 7 12 16 15 18 40 7 7 4 6 10 6 4 13 9 10 8 6 6 27 12 20 17 12 32 9 10 25 21 10 7 11 0 4 16 13 10 8 16 5 7 7 25 10 7 18 9 27 6 4 5 6 6 19 4 2 2 11 16 31 45 25 10 1 1 5 4 15 16 52 1 9 2 1 1 1 1 7 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 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 1 1 1 2 1 1 2 1 1 1 2 2 1 3 4 6 2 5 8 4 3 2 2 5 9 6 24 81 29 21 76 26 5 13 6 4 1 2 3 3 0 1 2 1 1 1 2 2 1 2 2 1 1 3 4 33 25 39 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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; 1HNMR: 92 91 d 1H J 68 | 76 76 m 1H | 74 73 dd 1H J 15 77 | 72 72 td 1H J 11 75 | 72 71 m 2H | 39 38 t 1H J 75 | 36 35 m 3H | 34 34 d 1H J 145 | 34 33 dt 1H J 47 137 | 33 32 m 2H | 30 29 ddd 1H J 7 74 137 | 14 14 d 18H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(CNC(=O)c2ccc(-c3ccnc(N)n3)s2)c1 | ir: 3 5 2 2 7 7 8 2 2 6 1 6 5 7 6 7 5 3 4 3 5 3 5 6 6 3 2 5 7 10 10 4 8 13 16 31 50 14 18 17 7 13 6 11 6 11 9 29 5 2 2 4 3 8 6 6 5 7 8 2 2 1 2 6 4 7 9 5 6 4 2 8 12 6 3 3 2 2 3 2 2 2 2 2 1 2 3 6 2 3 9 2 1 1 3 3 2 4 2 3 1 2 2 2 2 2 2 2 1 2 6 2 1 2 2 2 2 1 3 7 1 3 5 3 1 2 5 4 1 2 3 2 5 4 5 4 5 2 5 12 23 10 28 18 36 67 18 21 33 48 12 6 20 4 5 12 44 11 4 0 3 5 2 1 1 2 1 0 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 1 2 3 5 3 5 27 10 6 4 2 2 2 2 2 2 1 2 2 2 2 4 7 7 17 14 13 7 8 4 12 10 4 4 4 3 5 100 8 3 2 1 2 1 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 84 84 t 1H J 51 | 83 83 d 1H J 40 | 78 77 d 1H J 73 | 76 76 d 1H J 73 | 75 74 d 1H J 38 | 73 72 m 1H | 72 71 m 1H | 69 69 td 1H J 10 21 | 68 68 ddd 1H J 13 22 73 | 64 64 s 2H | 45 45 dt 2H J 9 51 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C(=O)O | ir: 0 3 1 1 1 1 1 1 4 5 4 2 1 1 1 2 1 2 2 4 7 27 57 4 4 3 4 3 5 1 7 8 7 3 4 5 3 4 1 2 1 1 1 1 0 0 0 1 1 0 1 2 1 0 1 1 3 0 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 4 9 19 6 2 0 1 1 0 0 1 3 2 0 1 1 1 1 1 1 2 4 2 1 0 0 1 1 1 1 1 1 3 3 2 3 1 1 1 1 1 2 1 2 2 1 2 1 1 3 4 3 2 3 11 5 1 1 1 0 0 1 1 1 1 1 2 9 11 18 11 5 2 8 6 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 2 1 5 4 1 1 1 0 0 1 1 1 0 1 4 56 100 21 3 1 1 0 1 0 0 1 1 1 2 6 14 6 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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: 51 50 d 1H J 82 | 39 39 dddd 1H J 32 50 57 83 | 28 27 m 1H | 20 18 m 2H | 17 15 m 6H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oc2cc(O)ccc2c(=O)c1C#N | ir: 19 4 3 4 5 5 6 7 4 4 3 4 10 6 3 3 3 3 3 4 8 5 6 4 5 6 2 3 4 2 2 3 6 4 3 3 3 5 3 4 3 2 2 5 3 2 6 24 34 2 3 6 3 1 4 8 13 5 3 3 4 3 3 6 3 4 16 47 19 7 4 4 3 2 4 7 15 5 7 9 48 22 9 7 5 3 20 18 8 18 5 3 2 2 4 8 4 3 3 3 2 2 3 3 2 5 4 3 3 3 3 33 0 3 5 4 4 3 5 3 2 3 4 12 10 3 5 8 4 3 4 3 1 6 43 8 4 3 3 2 2 3 3 2 2 3 3 2 3 13 14 2 7 13 4 1 83 100 4 2 2 5 30 3 2 3 2 2 3 3 2 3 3 3 2 2 3 3 3 2 3 3 10 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 2 5 4 4 2 4 4 3 3 4 5 4 3 5 14 8 9 14 16 45 6 4 4 3 3 15 28 7 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 81 81 d 1H J 91 | 69 69 dd 1H J 22 92 | 68 68 d 1H J 23 | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1n[nH]cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 | ir: 1 2 3 4 7 2 3 2 1 2 2 2 1 2 3 7 2 3 3 2 9 18 3 4 2 2 2 1 2 2 2 1 2 2 2 1 2 2 3 3 5 4 27 22 5 7 5 4 5 3 2 1 3 3 2 1 2 9 2 1 2 2 2 1 2 3 2 1 3 5 2 1 2 2 2 3 2 2 1 1 2 2 1 1 4 2 2 3 2 2 1 1 2 3 2 2 2 2 1 2 2 3 29 2 2 2 1 3 6 4 2 3 3 7 2 2 2 2 1 4 7 4 1 2 2 2 3 4 3 2 1 2 11 2 1 3 2 15 4 4 17 2 1 100 0 5 3 2 15 5 35 3 2 2 2 2 2 2 4 12 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 2 3 3 3 3 4 2 2 4 4 5 20 3 2 2 2 3 8 2 2 2 2 2 2 2 2 1 3 2 2 1 2 3 3 2 2 2 3 32 13 20 89 1 4 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 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 79 79 d 1H J 35 | 76 76 t 1H J 61 | 33 32 d 2H J 62 | 25 25 s 3H | 21 20 ddd 3H J 51 58 109 | 18 17 dt 3H J 57 130 | 16 15 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)/C(=C\c1ccccc1)c1ccccc1 | ir: 3 3 2 3 3 3 3 4 7 5 5 5 7 13 12 7 4 3 3 3 4 18 43 29 5 4 4 4 5 9 16 19 21 11 12 14 4 5 6 7 8 8 11 23 6 3 3 4 3 2 3 3 3 2 3 3 3 3 3 3 3 2 5 5 6 2 3 4 9 7 5 3 4 4 5 5 5 100 40 7 3 3 3 3 3 3 3 3 3 3 4 7 5 4 5 3 6 8 4 3 3 4 7 9 4 3 3 3 2 3 3 17 6 3 3 3 2 3 3 5 5 4 4 5 3 5 5 19 18 7 6 4 4 5 23 24 24 4 4 3 4 6 40 26 3 6 42 34 4 6 7 8 6 4 3 3 2 3 3 3 3 3 3 2 3 3 3 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 3 3 4 3 2 3 5 3 3 5 6 10 8 23 94 35 26 9 3 6 4 3 0 31 47 11 4 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 76 76 m 1H | 76 76 s 2H | 74 73 m 6H | 73 72 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2c(CC3CCNCC3)c(Cl)cnc12 | ir: 2 0 1 1 1 1 3 1 1 1 3 1 1 1 1 1 1 0 1 0 1 3 13 4 2 1 1 1 3 3 0 1 1 1 4 1 1 1 0 1 2 5 10 2 14 47 27 7 4 6 7 14 38 41 50 8 3 1 7 1 1 1 1 1 4 8 24 4 2 3 2 0 2 2 3 1 2 1 1 1 2 2 2 1 1 1 1 12 2 1 1 5 2 7 17 2 3 1 2 2 6 10 15 5 5 6 5 7 11 11 100 53 13 15 16 9 16 4 2 13 1 3 2 1 2 2 6 10 8 19 7 7 1 2 2 3 4 6 9 6 3 3 2 19 89 5 6 14 5 13 12 1 3 2 1 10 9 2 1 42 2 1 0 1 5 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 1 0 0 1 0 1 1 2 1 1 2 2 4 6 2 3 3 4 8 5 14 27 6 12 19 26 24 15 3 2 2 1 1 1 1 1 1 1 1 3 4 1 1 38 55 10 2 1 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 s 1H | 79 78 dd 1H J 11 84 | 76 75 ddt 1H J 9 15 86 | 74 73 m 1H | 52 52 p 1H J 39 | 31 31 d 2H J 66 | 28 27 m 5H | 27 26 dddd 2H J 25 39 51 135 | 20 19 ddd 1H J 60 67 128 | 18 17 dddd 2H J 24 51 62 136 | 15 14 dddd 2H J 24 51 62 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1ccc(-c2cccc(N)n2)c(OC)c1 | ir: 4 12 12 5 3 7 5 3 11 12 12 8 5 10 3 5 5 6 9 13 5 4 3 5 4 3 6 3 4 3 3 3 4 4 4 6 4 3 4 3 2 2 1 3 3 7 32 43 14 3 4 5 5 4 15 4 5 6 3 3 4 5 2 7 7 8 11 12 9 10 5 5 4 3 3 3 3 1 2 3 3 6 6 7 3 1 2 1 1 1 3 2 2 3 2 1 1 2 2 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 4 5 3 2 1 2 3 4 57 25 6 4 2 2 7 2 2 4 4 6 11 27 25 11 11 12 7 2 14 55 11 3 4 6 15 32 4 0 1 2 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 3 3 2 4 4 5 9 15 23 1 4 4 3 3 5 2 2 1 2 2 2 1 2 4 6 10 100 1 3 2 1 1 1 1 2 2 2 17 42 8 4 2 1 2 1 3 2 2 2 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 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; 1HNMR: 80 80 d 1H J 89 | 76 75 t 1H J 77 | 72 71 dd 1H J 12 78 | 68 67 m 2H | 65 65 d 1H J 23 | 61 60 ddt 1H J 55 112 168 | 54 53 m 1H | 53 52 ddt 1H J 13 24 169 | 51 51 s 2H | 46 45 dt 2H J 14 55 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(C=Cc1ccc(CNC(=O)c2ccc(N3CCCC3)cc2)cc1)NO | ir: 3 3 1 2 1 3 2 3 4 7 4 5 5 2 3 4 6 6 5 4 10 9 16 3 4 3 3 4 9 5 5 4 1 5 2 2 1 3 8 35 10 12 10 5 6 8 5 6 15 27 40 3 9 9 23 40 7 1 5 4 26 4 3 2 1 1 1 5 3 5 3 2 1 1 2 1 2 1 3 1 1 1 1 1 13 6 4 4 2 3 8 40 18 13 6 100 21 12 11 8 11 15 15 3 6 8 10 3 2 2 0 1 3 5 0 2 3 1 1 6 2 2 0 4 17 24 8 3 2 4 1 1 1 0 1 2 3 0 1 2 5 7 43 26 27 26 16 12 7 12 17 6 36 17 9 4 1 2 3 2 1 2 1 3 7 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 2 1 2 1 2 2 2 4 4 14 13 39 30 21 19 5 5 4 3 3 18 7 1 2 2 3 2 1 2 3 3 4 3 4 3 8 91 16 5 5 3 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 97 d 1H J 35 | 90 89 d 1H J 35 | 81 81 t 1H J 57 | 78 77 m 2H | 75 74 m 2H | 74 73 dt 2H J 10 82 | 73 72 m 1H | 69 69 m 2H | 66 66 d 1H J 110 | 46 45 dt 2H J 9 57 | 34 34 m 4H | 22 21 p 4H J 19 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCN(c2ccc(C#Cc3ccccc3)nn2)C(=O)C1 | ir: 1 2 1 1 2 1 0 2 2 1 1 2 3 2 2 4 10 1 0 2 2 1 0 2 3 7 18 2 3 4 2 2 2 1 5 3 2 7 8 18 8 1 1 1 1 1 2 9 6 7 2 5 10 9 44 18 3 2 2 6 2 1 2 2 2 4 1 7 11 1 5 1 1 1 1 1 3 2 12 3 2 6 2 2 1 3 2 1 1 2 4 5 1 1 1 2 2 2 1 1 1 2 2 2 1 1 1 1 0 1 3 2 1 2 2 2 1 2 4 5 2 3 6 5 1 2 3 2 0 3 9 7 3 4 6 5 6 20 4 1 1 5 76 12 4 2 4 3 29 5 100 8 2 3 2 2 7 5 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 2 2 3 2 2 2 2 2 2 15 16 5 7 54 66 7 5 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 m 2H | 75 75 d 1H J 73 | 74 73 m 3H | 73 72 d 1H J 71 | 42 41 dt 1H J 65 141 | 41 40 dt 1H J 64 141 | 25 24 s 2H | 18 17 t 2H J 64 | 11 10 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cnc2nc(-c3ccc(F)cc3)n(NCc3ccc(Br)cc3)c(=O)c21 | ir: 3 5 6 3 5 6 6 12 8 7 3 13 14 16 3 5 2 7 3 7 5 20 12 5 19 14 8 6 4 3 3 7 5 4 4 6 4 1 2 4 20 4 3 6 3 11 41 92 40 11 16 16 15 88 22 60 32 25 4 0 4 4 3 2 2 2 2 3 8 21 12 2 2 2 3 4 15 4 1 2 4 19 9 2 2 5 7 2 1 4 6 5 10 4 2 4 3 5 6 7 22 21 18 3 2 2 1 2 3 4 4 4 20 67 7 4 10 10 10 20 19 8 7 19 17 25 15 6 19 6 1 2 2 2 2 11 30 16 6 7 58 13 16 10 4 9 22 52 47 10 8 16 47 52 6 2 2 1 3 95 9 4 4 3 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 2 3 2 2 2 2 3 2 4 6 4 15 12 39 97 24 12 16 14 7 3 3 6 2 6 4 3 3 2 2 4 2 3 4 5 4 9 16 5 33 100 37 6 4 6 2 2 3 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 m 2H | 79 78 d 1H J 9 | 75 74 m 2H | 74 73 dt 2H J 8 79 | 72 71 m 2H | 59 58 t 1H J 54 | 43 42 dt 2H J 8 53 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S1(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 | ir: 5 4 3 4 5 5 4 5 6 6 5 4 8 5 4 7 4 3 3 4 4 3 3 4 5 3 3 5 4 4 7 6 5 5 5 6 6 8 4 6 8 10 6 6 4 3 4 5 7 6 5 7 5 14 7 14 13 6 5 5 9 7 5 7 8 3 4 7 7 7 8 8 11 3 5 6 4 9 11 6 4 3 5 5 4 4 10 13 22 100 83 0 5 5 7 6 4 8 8 8 5 5 5 14 36 18 12 6 5 6 12 9 5 4 5 4 3 4 4 4 3 5 5 4 4 5 5 5 3 7 8 4 3 4 6 5 5 4 5 4 3 23 39 7 4 5 4 4 6 5 4 5 5 5 4 3 3 4 4 3 4 4 4 3 3 4 4 3 3 4 3 3 3 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 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 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 6 6 11 21 10 7 5 5 4 4 4 5 4 3 4 4 3 3 4 4 3 4 5 5 5 19 14 5 4 4 4 4 3 4 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 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; 1HNMR: 76 76 m 2H | 76 75 m 2H | 75 74 m 2H | 74 73 m 3H | 56 56 t 1H J 41 | 43 43 d 2H J 11 | 33 32 dd 2H J 43 56 | 32 31 dt 2H J 41 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C2CCOC2=O)OCCc2c1[nH]c1ccccc21 | ir: 0 5 8 7 1 6 9 6 4 8 11 14 13 10 9 8 5 11 15 13 2 6 7 7 6 6 6 6 15 19 20 5 4 15 17 17 9 9 8 1 4 15 25 18 10 7 5 1 4 8 4 0 4 7 6 1 4 7 4 1 6 8 4 1 5 8 5 6 12 18 12 6 9 11 8 8 5 6 2 2 5 6 3 4 7 6 2 3 7 6 3 3 6 6 2 4 15 21 2 5 8 8 15 11 8 14 12 5 9 6 1 14 22 10 4 7 16 13 16 6 10 9 5 11 11 6 2 12 12 14 19 14 28 5 2 5 6 3 7 5 6 4 8 8 57 70 24 13 10 2 3 8 7 100 54 10 5 1 3 6 6 6 4 6 4 0 3 6 4 1 4 7 3 0 4 6 3 1 4 6 3 1 4 6 3 1 4 5 2 1 4 5 2 1 5 5 2 2 5 5 2 2 5 5 2 2 5 4 1 2 5 4 1 3 6 4 1 3 6 4 1 3 6 4 1 3 6 3 0 3 6 3 1 4 6 3 1 4 6 3 1 4 6 3 1 4 5 2 2 4 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 5 5 2 3 5 5 2 3 6 6 3 5 7 7 5 6 8 9 17 21 27 39 52 23 12 4 3 4 7 5 3 4 6 3 2 4 5 4 2 5 6 3 3 8 6 9 10 22 19 26 26 11 8 4 5 7 5 2 3 5 4 2 3 6 4 2 3 5 4 2 3 5 3 1 3 6 4 1 3 6 3 1 4 5 3 1 4 5 3 2 4 5 3 2 4 5 3 2 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5; 1HNMR: 89 89 s 1H | 75 75 m 1H | 73 72 m 1H | 72 71 m 2H | 44 43 ddd 1H J 27 46 110 | 42 42 ddd 1H J 27 46 110 | 41 40 ddd 1H J 40 59 110 | 39 38 ddd 1H J 41 60 112 | 33 32 tq 1H J 16 66 | 29 28 m 2H | 25 24 dddd 1H J 27 46 71 140 | 22 21 dddd 1H J 27 46 66 138 | 18 18 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c(=O)n(CCCC3CCN(C(=O)OC(C)(C)C)CC3)c(CBr)nc12 | ir: 3 8 16 14 10 24 13 9 9 9 37 22 8 7 3 7 7 2 3 1 2 3 2 3 2 1 4 10 5 6 2 5 2 3 6 5 3 7 5 5 6 7 4 8 79 100 4 4 2 3 3 8 4 6 3 3 5 1 4 4 2 1 4 2 4 2 3 4 1 4 3 4 3 4 5 3 4 1 5 2 1 1 1 1 1 1 3 2 1 3 2 2 1 5 2 2 3 4 2 3 2 8 4 8 8 10 14 9 15 8 4 2 4 9 17 10 12 12 19 15 19 21 13 6 20 17 7 7 7 13 5 7 10 17 11 38 28 12 13 8 12 26 9 4 22 3 7 37 20 6 18 46 6 3 24 2 1 2 1 20 9 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 6 3 3 7 16 7 10 4 4 4 1 14 18 47 10 38 47 34 4 3 4 3 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 dd 1H J 25 85 | 77 76 m 2H | 46 45 s 2H | 39 39 t 2H J 59 | 39 39 s 3H | 37 37 ddd 2H J 58 85 122 | 34 34 ddd 2H J 58 86 123 | 19 18 ddt 2H J 58 86 124 | 17 15 m 6H | 15 14 s 7H | 14 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(c2ccc(Cl)cc2)OCCCO1 | ir: 3 5 4 2 0 3 3 6 2 2 20 13 0 3 8 64 10 2 0 2 2 1 9 2 1 1 1 1 1 2 5 2 2 3 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 5 23 18 85 69 15 22 3 3 4 2 1 1 1 2 16 4 12 32 9 3 11 3 7 2 3 2 1 0 1 1 1 1 3 4 4 1 4 2 0 1 9 4 8 2 1 1 8 10 1 2 3 5 24 7 2 2 2 6 9 39 90 37 1 4 5 3 4 3 3 3 3 5 4 12 19 38 5 3 1 2 2 1 1 1 1 1 0 1 1 1 1 2 2 1 4 100 32 20 2 3 6 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 2 2 3 2 1 2 5 2 2 3 4 6 14 29 26 66 54 19 6 5 5 7 4 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 74 m 4H | 39 38 ddd 2H J 44 59 114 | 38 37 ddd 2H J 43 59 113 | 20 18 m 2H | 17 17 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1(c2cccc(F)c2C)CC=C(c2ccc3nccnc3c2)CC1 | ir: 16 8 15 11 3 6 3 3 2 10 11 8 8 9 8 4 16 34 13 15 11 4 2 3 6 3 1 1 3 8 1 1 1 1 4 1 13 1 1 1 2 11 6 5 12 5 8 62 39 4 4 4 4 3 11 95 22 36 14 29 29 11 4 5 6 33 8 10 17 13 4 5 2 1 25 18 19 15 13 5 7 15 3 1 1 1 1 1 4 4 15 59 18 4 5 5 3 8 5 3 3 4 2 6 3 1 0 2 1 3 6 3 4 6 6 12 16 8 13 5 7 15 3 3 4 3 3 9 9 19 19 14 5 4 3 3 3 5 7 23 8 14 14 4 20 51 1 9 10 22 14 4 3 2 7 27 48 5 2 8 6 0 1 1 1 3 1 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 2 1 1 3 6 6 4 4 2 1 1 6 18 15 1 38 24 100 10 10 8 3 5 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 91 91 d 1H J 35 | 89 88 d 1H J 35 | 80 80 m 2H | 77 76 dd 1H J 22 88 | 73 72 td 1H J 52 76 | 71 70 m 2H | 63 62 tt 1H J 9 49 | 37 37 s 2H | 30 29 m 1H | 29 28 m 2H | 26 25 ddt 1H J 9 49 160 | 24 23 m 4H | 21 20 ddd 1H J 51 78 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H](Cc1ccc(-c2ncc(Br)cn2)cc1)C(=O)O)OCc1ccccc1 | ir: 1 2 3 2 1 1 1 2 15 3 2 5 11 6 3 6 12 8 10 25 66 22 3 2 2 8 18 26 12 9 4 6 3 3 4 1 2 1 3 4 26 20 40 24 7 19 9 7 2 10 12 85 11 4 2 1 1 1 1 2 2 2 1 2 2 13 4 1 1 2 2 4 2 2 1 2 7 15 25 17 4 3 3 2 5 3 4 12 22 4 5 6 2 2 1 4 1 6 2 2 1 1 0 4 3 2 2 2 2 2 2 1 1 1 1 1 1 1 3 10 26 8 7 24 7 2 14 31 1 1 2 1 0 2 2 17 4 3 1 3 3 6 64 67 11 43 14 6 7 100 27 15 12 3 1 3 4 36 1 1 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 0 4 5 3 2 2 13 3 47 58 11 8 2 1 1 1 2 1 14 16 3 1 0 1 0 1 0 0 0 1 0 6 9 18 31 11 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 90 90 s 2H | 80 80 m 2H | 74 73 m 8H | 68 67 d 1H J 91 | 51 51 s 2H | 43 42 dt 1H J 70 92 | 32 32 ddt 1H J 9 70 141 | 30 29 ddt 1H J 9 70 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1ccc(OCc2cccc3c2N(C(=O)c2ccccc2)CCC3)cc1F | ir: 13 9 4 4 8 5 5 9 5 3 11 3 7 3 2 3 4 4 3 4 6 7 2 3 3 2 2 4 3 3 5 6 4 5 9 10 18 41 80 11 8 5 6 7 9 7 8 14 9 7 4 4 5 5 11 15 7 3 3 4 2 4 4 8 12 9 13 9 20 5 11 5 3 3 3 6 4 3 10 3 3 2 3 2 2 2 5 7 2 3 4 5 3 3 6 5 7 14 8 7 9 5 3 2 2 4 3 5 9 7 3 6 9 7 8 5 4 6 10 7 10 21 11 10 9 9 7 9 3 5 5 8 6 6 12 6 4 6 5 5 19 4 15 17 50 9 9 18 100 16 17 3 6 56 5 0 2 6 3 0 2 15 6 1 2 3 2 0 2 3 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 2 2 2 3 3 1 3 8 8 4 4 7 3 4 6 7 18 17 18 34 95 18 9 8 5 2 3 3 3 1 2 3 2 1 2 3 2 1 2 2 1 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 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1; 1HNMR: 75 75 tt 1H J 15 75 | 74 73 m 2H | 74 73 m 1H | 73 72 m 2H | 71 70 m 3H | 67 66 dd 1H J 21 97 | 66 65 dd 1H J 22 121 | 52 51 d 2H J 7 | 42 41 q 2H J 65 | 40 39 ddd 1H J 40 62 121 | 39 39 ddd 1H J 41 62 121 | 30 29 m 2H | 29 28 m 2H | 27 27 t 2H J 82 | 21 20 m 2H | 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. |
CCCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1 | ir: 8 17 21 15 13 3 5 3 4 3 5 4 3 4 7 10 16 1 2 1 0 2 2 4 10 5 3 1 2 2 2 2 1 3 3 1 1 3 1 0 1 2 1 2 2 2 1 1 2 3 2 0 4 9 56 41 21 1 4 4 4 6 25 10 4 4 6 2 4 17 3 8 14 10 6 5 4 8 9 9 20 28 15 64 24 64 66 77 66 38 9 15 12 7 2 7 7 11 20 19 1 5 2 4 2 1 4 3 2 2 5 3 3 5 3 8 9 47 71 77 22 13 5 10 16 13 4 7 2 2 7 2 2 1 2 7 7 1 1 1 1 1 1 3 3 6 11 11 20 27 11 8 9 7 13 6 2 2 1 1 1 1 5 2 5 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 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 2 2 1 2 1 2 2 3 1 2 2 2 2 5 2 5 17 22 51 22 29 16 12 5 2 4 2 1 1 2 2 1 0 2 3 5 7 100 24 8 17 7 52 33 5 7 1 3 2 1 0 2 1 0 0 1 1 0 0 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 m 2H | 77 76 m 2H | 76 75 m 2H | 72 72 s 2H | 72 72 q 1H J 9 | 70 69 m 2H | 64 64 d 1H J 21 | 40 39 t 2H J 54 | 23 23 d 3H J 8 | 19 18 qt 2H J 53 78 | 11 11 t 3H J 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Cn1c(C#N)c(-c2ccccc2)c2cccnc2c1=O | ir: 5 2 0 3 4 4 2 5 5 2 2 8 7 3 1 3 5 2 4 5 7 2 1 3 4 2 3 5 5 3 3 8 26 46 39 5 5 3 3 6 7 3 16 6 4 2 2 4 3 3 2 4 2 1 3 6 4 2 3 8 3 11 51 23 3 0 3 4 7 1 3 5 2 1 3 4 5 3 4 5 2 1 4 19 13 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 5 6 4 6 6 2 3 5 6 2 10 12 3 1 4 20 34 9 6 7 9 1 3 4 2 0 6 7 2 2 3 7 12 3 6 11 2 4 23 100 6 4 4 5 5 3 3 6 4 4 18 4 1 2 4 3 2 2 4 6 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 3 4 3 4 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 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 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 4 4 3 1 3 4 4 2 3 4 4 3 4 10 9 8 10 90 48 4 5 4 3 2 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 87 87 dd 1H J 22 44 | 82 81 dd 1H J 22 79 | 77 76 m 3H | 75 74 m 2H | 73 72 tt 1H J 15 76 | 36 36 d 2H J 51 | 21 20 dtt 1H J 53 74 145 | 10 9 d 6H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1CCOCC1 | ir: 42 9 10 11 6 8 7 5 4 11 28 24 1 10 18 24 7 12 16 10 2 8 7 4 3 6 5 2 5 11 18 29 27 13 6 12 7 16 9 10 23 25 58 25 14 29 22 3 15 9 7 2 5 22 8 7 14 20 26 2 7 14 5 5 15 24 10 54 5 7 4 4 14 11 4 5 5 6 3 1 10 8 4 3 14 65 10 45 6 4 6 7 7 6 5 7 9 14 93 69 22 19 25 33 32 17 45 28 24 37 35 17 17 17 8 6 7 9 2 7 9 6 10 16 6 14 9 9 9 4 2 6 7 2 2 8 19 29 11 13 15 16 47 41 32 32 34 88 12 11 13 8 6 3 3 6 3 2 3 5 5 0 2 5 3 0 2 5 3 1 3 5 3 0 3 4 2 0 3 6 2 0 3 4 2 0 3 4 2 1 3 4 1 1 3 4 1 1 3 3 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 4 3 0 2 4 2 0 3 4 2 0 2 5 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 3 1 1 4 4 1 2 4 3 1 2 4 4 1 3 8 10 5 10 9 5 6 17 13 11 0 25 12 10 50 100 9 3 2 3 4 2 1 3 4 2 2 3 5 3 2 5 7 3 3 5 5 7 10 25 45 22 5 9 7 3 2 4 3 2 2 3 3 1 2 4 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 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4; 1HNMR: 80 80 dd 1H J 13 79 | 78 77 dp 1H J 13 106 | 76 76 ddd 1H J 14 65 106 | 75 74 ddd 1H J 14 66 79 | 73 73 t 1H J 38 | 46 45 dddd 1H J 8 18 53 71 | 42 41 dd 1H J 50 122 | 41 40 m 2H | 40 39 ddd 1H J 17 70 122 | 39 38 dtdd 1H J 7 50 68 84 | 38 37 ddd 2H J 37 64 112 | 35 34 ddd 2H J 37 64 113 | 28 26 m 2H | 25 25 dt 1H J 69 141 | 21 20 dtd 2H J 37 65 137 | 18 17 dtd 2H J 37 64 136 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCC(c2cccc(F)c2F)CN1 | ir: 5 3 0 4 9 20 21 4 5 3 1 3 5 3 2 4 4 2 1 4 5 2 2 5 4 3 4 6 23 18 15 12 7 3 3 12 18 14 5 15 14 2 3 5 4 7 23 19 11 5 3 5 3 4 5 6 3 1 3 5 3 1 3 12 6 1 4 6 3 1 3 5 3 1 3 4 3 2 4 4 2 2 4 4 2 1 4 4 2 2 4 13 9 2 5 4 1 2 4 4 2 7 11 5 2 4 6 5 1 3 5 3 1 5 16 8 1 5 6 5 4 8 5 5 5 4 4 3 2 5 12 14 14 19 7 5 4 10 5 6 8 5 5 2 3 5 8 4 5 5 5 18 33 100 22 5 4 9 7 1 3 5 3 1 2 5 3 0 2 5 3 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 2 4 10 6 3 4 5 3 1 6 18 15 3 5 28 34 3 3 5 4 2 4 4 2 2 3 4 2 2 3 4 3 3 6 6 5 5 14 31 23 15 12 9 3 3 4 4 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 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 2 1; 1HNMR: 72 72 m 1H | 72 71 m 1H | 72 71 m 1H | 60 60 t 1H J 49 | 38 38 ddd 1H J 38 48 128 | 36 35 ddd 1H J 38 48 126 | 33 32 m 1H | 26 25 ddd 1H J 55 82 152 | 25 24 ddd 1H J 57 82 152 | 23 21 ddt 1H J 56 82 139 | 20 19 ddt 1H J 55 82 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN[C@@H]1CCN(c2ccc3c(NC(=O)CC4CCCCC4)c(Cl)ccc3n2)C1 | ir: 4 3 4 6 5 6 7 7 4 3 3 3 3 6 4 5 9 8 16 17 12 8 3 5 5 8 8 10 11 7 4 6 19 19 13 10 19 11 10 18 42 29 27 9 11 17 11 15 37 16 4 9 5 0 12 100 8 14 9 3 6 7 4 7 4 3 3 6 5 22 6 2 4 9 7 12 4 3 5 4 3 5 4 3 3 3 9 4 3 4 4 4 5 5 4 8 7 6 3 40 6 3 8 4 5 7 17 29 24 7 6 12 8 10 9 7 10 15 47 49 27 12 5 9 5 11 8 9 4 5 7 6 12 12 43 5 7 16 14 5 6 24 7 6 12 80 17 32 26 5 6 23 5 1 2 7 5 85 46 0 2 6 3 0 2 9 4 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 3 2 3 4 3 4 4 8 9 4 5 5 4 3 11 13 23 6 22 21 23 21 8 7 3 3 3 4 4 4 3 3 4 3 4 4 6 7 23 35 19 23 31 27 12 5 4 5 3 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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; 1HNMR: 92 92 s 1H | 81 80 d 1H J 76 | 78 78 d 1H J 84 | 76 75 d 1H J 86 | 71 71 d 1H J 75 | 38 37 m 1H | 37 36 ddd 1H J 55 73 146 | 36 35 m 2H | 33 32 tdd 1H J 17 28 57 | 30 29 dq 1H J 47 64 | 25 25 d 2H J 74 | 25 24 dd 3H J 16 47 | 22 21 m 1H | 20 18 m 2H | 16 12 m 11H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(NC(=O)NC2Cc3ccccc3C2)cc(C(C)(C)C)cc1C(O)C(F)(F)F | ir: 4 4 2 2 3 1 1 3 3 1 1 2 3 5 1 2 2 1 1 2 2 3 11 6 4 2 1 2 6 1 1 2 1 0 2 2 6 2 2 5 8 29 38 27 16 15 2 3 5 2 2 2 1 1 1 1 1 2 1 2 2 6 1 10 2 4 4 2 14 5 5 3 3 4 4 2 3 4 1 2 1 2 1 3 5 4 8 12 44 40 11 8 2 1 4 2 0 2 3 9 8 11 9 2 0 3 5 3 3 2 2 2 1 3 3 4 4 3 2 3 1 3 3 2 6 9 5 3 2 2 3 1 1 4 2 2 2 15 6 5 2 2 2 2 2 2 7 29 5 22 31 6 2 41 3 2 3 2 4 6 4 2 2 2 1 3 3 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 2 2 1 1 1 2 2 2 3 2 3 2 5 5 5 5 4 5 5 5 6 9 7 12 39 38 7 15 9 7 12 100 67 25 9 5 3 4 4 6 4 6 5 5 2 4 7 17 43 47 9 13 4 2 4 4 2 2 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 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: 79 79 s 1H | 75 75 d 1H J 22 | 73 73 d 1H J 24 | 72 71 d 5H J 12 | 63 62 d 1H J 77 | 59 58 dq 1H J 36 72 | 54 52 m 1H | 43 42 dp 1H J 49 77 | 39 39 s 3H | 32 31 dd 2H J 50 149 | 29 28 dd 2H J 50 149 | 13 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCC(C(=O)O)N1 | ir: 0 1 1 1 0 1 2 2 0 1 2 5 1 6 3 7 3 7 14 9 15 100 21 7 3 5 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 11 6 2 1 1 1 0 1 3 1 1 1 1 3 8 9 15 5 1 5 5 5 14 16 4 2 9 20 13 9 27 10 3 3 2 3 3 3 1 1 2 1 2 5 5 12 4 2 1 1 1 1 1 3 5 6 5 2 4 10 19 9 7 4 2 1 1 2 2 1 4 4 3 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2 11 23 26 1 1 1 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 2 2 2 3 3 2 1 0 0 0 0 0 0 1 0 0 7 8 2 1 1 0 1 2 2 10 61 44 6 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 62 62 d 1H J 44 | 37 37 dt 1H J 31 44 | 29 28 ddd 1H J 57 75 123 | 28 27 ddd 1H J 57 76 123 | 24 24 s 2H | 21 20 dddd 1H J 32 56 75 129 | 18 18 dddd 1H J 31 55 73 127 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1c(O)c2ccc(-c3ccc(OC)cc3)cc2sc1=O | ir: 0 1 2 2 7 8 2 1 2 2 2 0 1 1 3 2 1 1 2 1 1 1 2 2 1 1 2 3 9 8 10 4 1 1 3 0 1 1 0 0 0 1 3 5 10 9 3 2 1 2 1 2 1 34 25 6 5 2 1 1 2 1 1 2 5 2 1 6 5 2 2 0 1 1 1 0 2 1 1 2 0 1 1 1 1 1 2 1 0 2 2 11 16 6 3 4 7 2 0 0 1 0 1 1 13 18 3 0 0 3 2 1 0 0 0 1 1 4 2 1 2 1 2 2 2 33 4 3 7 1 0 0 0 0 0 0 0 0 0 1 0 1 0 4 12 0 2 15 47 5 1 9 4 9 7 3 5 4 1 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 2 4 21 31 12 11 3 100 10 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 83 | 78 77 d 1H J 21 | 76 76 dd 1H J 22 82 | 76 75 m 2H | 70 69 m 2H | 38 38 d 7H J 31 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(C)OC2COC(CBr)OCC2O1 | ir: 11 43 13 6 6 11 25 15 25 57 31 65 67 11 19 6 7 5 18 99 23 5 3 3 2 3 5 2 3 9 9 7 7 7 14 11 44 14 23 5 3 5 25 6 6 3 4 2 7 8 6 6 8 9 5 16 28 2 4 5 6 13 12 8 27 23 27 12 28 50 16 4 49 100 13 21 59 19 25 3 89 0 10 17 6 6 13 13 17 18 7 13 20 16 63 18 13 17 24 20 18 15 19 32 61 22 10 7 13 5 10 10 20 11 15 11 20 52 14 8 12 12 26 26 58 17 30 71 15 20 9 21 13 14 5 5 4 3 3 3 3 2 2 3 2 2 2 2 3 1 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 2 2 2 2 1 2 3 2 2 2 2 2 1 2 2 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 3 5 10 7 4 9 13 19 22 34 13 11 15 25 24 22 38 83 34 15 7 6 6 4 3 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 51 51 t 1H J 15 | 43 42 ddd 2H J 13 22 35 | 41 40 ddd 2H J 12 22 117 | 38 37 ddd 2H J 12 21 117 | 35 35 d 2H J 14 | 18 17 q 2H J 83 | 14 14 s 2H | 10 9 t 3H J 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12 | ir: 4 9 7 2 3 2 4 4 3 5 5 4 4 3 4 2 2 5 6 3 2 5 3 5 4 8 8 31 13 13 16 6 8 8 4 8 5 5 5 3 4 7 6 15 6 6 3 7 3 4 2 1 2 3 4 10 4 3 2 1 4 5 6 3 2 4 3 2 4 4 3 3 2 2 1 2 3 8 2 1 3 2 1 1 2 2 1 2 2 2 1 1 3 2 1 2 8 2 1 3 3 2 2 3 4 3 3 8 6 3 1 5 4 3 1 2 4 4 4 7 4 4 3 2 3 3 3 5 4 3 3 3 2 2 3 2 3 5 2 3 2 3 6 37 13 12 7 7 4 12 3 3 4 37 7 6 7 14 20 5 48 4 2 3 25 0 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 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 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 2 2 2 2 3 2 2 9 5 4 11 9 7 3 3 2 2 2 1 2 2 1 1 2 2 2 3 3 10 3 3 4 4 6 23 50 17 3 3 4 75 100 11 4 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 99 98 s 1H | 78 78 d 1H J 21 | 77 77 d 1H J 81 | 76 75 dd 1H J 21 81 | 64 64 s 2H | 62 61 q 1H J 14 | 61 60 d 1H J 77 | 44 44 dt 1H J 57 76 | 25 24 d 3H J 13 | 23 21 m 3H | 19 18 dtd 1H J 57 84 152 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCN1C[C@@H](NC(=O)Nc2c(C)c(Br)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1 | ir: 9 13 7 6 10 14 6 10 4 2 5 5 7 6 9 10 5 8 14 10 8 6 6 11 6 8 2 4 5 4 7 12 12 15 17 10 7 7 9 28 48 15 11 8 40 8 10 1 2 3 2 3 5 7 29 7 4 5 9 4 5 4 8 9 8 15 23 16 15 12 13 5 7 6 16 9 20 19 15 5 17 6 4 2 2 4 5 2 5 4 6 4 3 5 4 4 10 15 5 5 6 13 5 8 21 16 11 14 12 13 5 11 7 7 8 8 13 9 1 12 12 17 30 16 15 12 10 22 17 8 3 3 5 4 8 25 6 3 5 4 5 39 17 84 54 29 17 13 20 21 12 6 19 15 6 4 2 1 2 3 3 8 30 6 2 1 1 2 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 2 3 3 2 7 9 4 6 7 13 9 9 17 13 7 17 15 36 22 40 75 53 63 100 20 25 14 11 5 3 5 4 4 3 2 2 3 2 2 2 4 3 5 8 9 37 51 68 27 9 9 5 2 2 1 2 2 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 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; 1HNMR: 89 89 s 1H | 78 78 m 2H | 76 76 m 2H | 74 74 tt 1H J 13 72 | 72 71 m 1H | 71 70 m 2H | 59 58 d 1H J 84 | 42 42 dddd 1H J 15 31 60 102 | 35 34 t 2H J 54 | 33 33 s 2H | 33 32 dddd 1H J 14 25 38 52 | 31 30 dd 1H J 22 122 | 30 30 m 1H | 29 28 ddd 1H J 18 38 123 | 28 27 m 1H | 27 26 m 2H | 23 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N1CC[C@@H](NCc2ccccc2)[C@H](O)C1 | ir: 1 1 1 1 1 2 2 4 1 6 4 1 2 6 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 0 0 2 3 7 3 7 1 3 1 2 1 1 1 1 1 0 1 1 1 2 4 3 1 1 0 1 1 1 0 1 1 1 1 1 0 1 1 1 1 0 0 2 1 0 0 0 0 0 1 0 1 8 15 1 1 0 0 0 0 0 1 2 1 0 0 1 1 0 2 1 6 1 2 0 1 2 4 4 4 3 2 2 1 2 2 2 1 1 1 1 0 1 1 0 1 1 1 3 2 2 4 4 1 1 1 1 2 1 0 0 0 0 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 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 0 1 3 3 1 2 1 1 0 0 0 1 8 100 14 2 0 1 0 0 0 0 0 1 3 12 5 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; 1HNMR: 74 73 m 2H | 73 72 m 1H | 72 72 ddt 2H J 8 14 75 | 43 42 d 1H J 62 | 41 40 q 2H J 65 | 40 39 m 1H | 40 39 m 1H | 39 38 m 2H | 37 36 ddd 1H J 62 90 130 | 36 35 dd 1H J 51 127 | 34 33 ddd 1H J 64 92 130 | 34 33 dt 1H J 53 79 | 31 30 m 1H | 21 20 dddd 1H J 26 63 90 130 | 18 17 dddd 1H J 53 62 90 130 | 12 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C)n1Nc1ccc(N2CCSCC2)nn1 | ir: 7 1 1 2 3 3 5 10 16 6 15 10 12 6 9 6 24 8 4 1 8 3 6 2 2 5 2 8 1 9 2 3 2 3 2 7 2 1 1 1 1 1 1 1 1 2 1 2 2 1 3 5 35 35 15 2 10 9 3 2 2 1 2 2 3 1 1 2 7 2 2 4 2 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 2 2 3 2 4 2 4 3 1 2 5 3 5 4 6 14 8 8 5 23 12 3 4 1 2 2 2 2 3 3 3 3 2 3 6 3 2 2 2 3 4 4 2 1 2 3 2 1 7 2 2 1 1 2 3 70 5 1 2 2 4 7 63 66 13 14 7 5 7 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 2 3 2 2 2 2 2 6 8 7 16 17 13 6 11 5 1 1 2 2 1 1 1 2 1 1 1 2 1 0 2 4 4 3 5 31 100 19 8 1 3 2 1 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 s 1H | 70 70 d 1H J 75 | 68 68 d 1H J 75 | 59 59 s 2H | 39 38 m 4H | 29 28 m 4H | 22 22 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1cccc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1 | ir: 10 3 13 15 4 4 1 1 1 2 4 5 9 2 4 2 3 1 2 2 1 1 1 4 2 3 5 2 3 6 3 6 2 1 2 2 1 4 10 27 4 1 3 24 5 3 2 7 8 4 3 0 1 1 1 2 3 3 1 1 2 2 4 3 12 11 15 11 7 3 3 4 6 6 6 6 2 2 2 2 1 2 2 2 1 3 3 0 1 2 4 5 5 1 1 0 1 1 2 3 4 2 4 2 3 3 15 3 5 3 1 2 2 1 1 1 1 3 7 13 4 6 6 9 3 4 7 8 5 2 9 4 4 4 8 1 1 1 22 3 2 27 18 100 5 4 2 14 4 5 1 1 10 4 8 1 2 5 2 1 5 9 27 17 2 1 1 1 0 0 1 1 1 0 1 1 3 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 2 6 7 5 36 18 17 3 3 6 3 1 1 1 1 1 0 1 1 1 5 2 3 2 5 6 13 8 11 39 19 5 3 1 1 1 0 1 1 0 0 1 1 0 1 1 3 2 2 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 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; 1HNMR: 82 81 d 1H J 22 | 80 79 d 1H J 23 | 73 72 m 2H | 70 70 t 1H J 21 | 67 66 ddd 1H J 14 21 69 | 56 56 s 1H | 56 55 d 1H J 79 | 54 53 m 1H | 40 40 s 1H | 37 36 m 4H | 34 34 m 4H | 30 30 s 5H | 16 16 d 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCC#N | ir: 2 2 1 1 1 1 2 1 1 3 5 2 1 2 7 4 4 3 2 1 1 2 3 3 1 1 1 1 1 2 2 1 1 1 2 0 0 1 1 1 1 2 1 0 1 2 1 0 1 1 1 1 2 5 8 50 17 4 6 9 7 3 1 1 1 1 3 2 2 4 16 6 1 2 1 1 2 1 4 3 1 1 1 0 1 3 3 3 1 1 1 1 1 2 2 5 5 2 4 12 9 2 0 1 1 1 0 1 1 1 1 2 18 8 1 1 1 2 1 2 2 2 5 4 3 7 15 3 3 2 1 1 1 0 0 1 1 0 0 1 1 1 1 2 10 1 2 15 44 2 5 5 5 2 1 1 1 0 0 1 1 0 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 12 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 2 2 2 3 7 8 10 100 10 4 3 1 2 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 77 76 dq 2H J 14 73 | 71 71 m 2H | 69 69 s 4H | 49 49 m 2H | 48 48 d 1H J 80 | 15 15 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON1CCC2(CC1)NC(=O)C(c1cc(Br)cc(F)c1C)=C2O | ir: 4 14 25 7 2 3 8 2 3 2 14 2 1 1 1 3 0 1 4 1 1 2 1 1 0 1 1 2 2 6 4 2 1 3 1 1 1 1 4 2 1 1 1 1 13 6 3 3 1 1 1 3 1 1 1 2 4 1 1 0 1 1 1 3 5 7 10 3 4 5 2 2 1 2 4 1 1 1 1 1 3 1 2 4 1 1 1 1 3 10 19 7 3 7 3 1 1 1 2 1 1 2 1 4 1 1 1 3 1 1 0 1 1 1 0 1 1 2 3 1 2 1 1 4 3 1 1 3 1 1 0 1 1 6 3 1 1 1 1 5 1 0 0 1 1 0 2 3 3 8 2 1 1 0 0 29 2 14 6 3 3 11 3 1 1 0 1 1 1 0 0 1 0 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 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 2 1 5 2 1 1 0 1 2 2 1 6 2 4 3 5 3 1 1 1 2 2 100 5 1 0 0 1 1 1 0 1 1 1 1 1 2 10 21 4 2 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 d 1H J 22 | 74 73 dd 1H J 21 122 | 71 71 s 1H | 34 34 s 2H | 31 30 ddd 2H J 37 64 135 | 29 28 ddd 2H J 38 66 137 | 25 25 d 3H J 35 | 23 22 ddd 2H J 37 65 130 | 20 19 ddd 2H J 38 65 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)ccc1-c1ccccc1 | ir: 1 1 1 1 5 1 1 4 2 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 1 2 2 3 3 2 6 9 3 1 2 10 20 26 5 8 27 45 9 8 5 2 8 10 2 3 6 4 38 34 38 15 13 13 33 6 7 4 2 1 1 1 2 9 11 2 4 2 1 1 2 1 1 1 3 2 2 1 1 0 0 0 1 1 1 8 5 2 2 1 1 1 0 1 0 1 7 1 2 4 3 2 2 1 0 0 1 1 1 1 1 1 1 3 2 1 0 2 1 1 1 1 1 1 1 3 5 10 3 2 7 7 6 6 15 8 5 22 1 2 2 10 10 9 4 3 4 10 73 62 8 16 15 24 24 1 2 11 7 0 1 2 1 2 1 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 4 16 29 48 15 5 5 2 1 1 3 3 1 1 1 1 0 2 3 0 1 1 3 3 1 9 35 100 15 5 2 2 1 1 2 2 1 1 1 1 1 1 1 1 0 0 0 1 0 0 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 1 0 0 0 1 0 0 0 0 0 0; 1HNMR: 95 95 s 1H | 79 79 d 1H J 81 | 75 74 m 9H | 74 73 m 1H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)CCc1sc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)nc1-2 | ir: 0 2 5 4 3 5 10 5 5 3 8 15 4 7 3 6 5 5 6 9 2 3 6 4 5 4 7 4 10 2 3 3 1 6 4 4 8 6 6 3 8 4 7 7 9 7 21 12 12 24 19 8 8 13 36 15 9 18 3 1 2 4 3 3 33 29 74 27 16 2 3 3 0 0 1 1 1 1 3 8 2 5 6 6 11 9 3 1 2 3 2 3 5 20 14 6 6 22 16 54 50 11 2 2 3 1 1 2 2 1 2 1 3 13 27 7 0 2 2 3 4 3 3 2 1 2 1 3 1 1 2 4 2 2 1 2 3 100 20 6 2 3 11 3 2 1 0 1 2 1 1 3 7 23 11 1 2 6 5 1 1 1 1 39 2 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 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 1 1 1 1 1 1 1 1 2 4 4 6 5 40 15 4 4 2 2 1 1 1 1 1 0 0 1 1 1 1 1 2 1 1 1 2 0 0 2 8 23 53 2 1 2 5 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 77 77 s 2H | 76 75 m 1H | 69 68 m 2H | 38 38 s 3H | 31 31 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=C1CCOc2c(Cl)cccc21 | ir: 2 2 2 4 2 2 6 11 2 3 5 2 2 2 3 17 11 3 19 4 3 2 3 13 3 3 3 3 4 4 3 2 2 2 2 3 5 3 16 83 8 3 3 3 13 21 25 9 4 14 5 3 3 4 2 3 2 1 2 6 2 0 3 5 2 6 8 85 19 11 4 0 3 7 23 4 3 3 14 7 8 4 3 2 2 2 2 2 2 3 13 14 3 15 4 4 2 2 5 3 2 3 9 4 3 3 3 4 9 9 3 3 4 5 10 11 4 6 7 11 14 41 18 16 11 4 2 3 3 3 4 4 5 20 8 6 4 5 15 46 18 46 7 6 3 2 2 3 3 8 69 29 15 4 2 5 16 0 98 1 2 5 3 1 2 3 3 1 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 2 3 4 4 3 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 3 2 2 2 2 2 2 2 2 3 2 3 4 5 6 5 4 7 21 7 3 3 2 4 6 88 10 19 21 100 29 6 4 4 7 3 5 3 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 78 dd 1H J 15 80 | 75 75 dd 1H J 15 82 | 73 72 t 1H J 81 | 44 43 m 2H | 31 31 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](C)COc1ccc(-c2ccc(OC[C@@H](C)CC)cc2)cc1 | ir: 0 1 1 1 1 2 1 2 1 1 1 1 1 3 5 2 2 1 1 0 0 1 1 1 2 1 1 0 0 1 1 1 1 1 2 1 0 1 1 0 0 1 2 1 4 2 3 1 2 5 9 4 39 100 32 10 16 10 4 3 2 4 3 6 4 4 6 8 6 19 5 4 2 1 2 1 2 3 1 1 1 1 0 0 1 1 1 2 3 2 1 0 1 2 3 3 1 1 1 1 1 1 3 3 3 3 12 3 4 5 4 5 4 1 1 2 2 9 11 5 3 3 3 2 5 1 1 2 2 1 2 2 1 1 0 1 1 1 1 1 1 1 1 2 13 72 8 1 2 3 4 14 8 8 2 2 2 0 1 2 26 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 2 3 1 2 2 3 1 3 3 4 1 5 7 3 10 15 6 23 73 40 5 5 5 5 3 2 1 1 1 1 1 1 1 1 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 76 m 4H | 69 69 m 4H | 41 40 dd 2H J 58 114 | 38 37 dd 2H J 58 114 | 19 18 m 2H | 15 14 dqd 2H J 63 74 126 | 13 12 dqd 2H J 62 73 124 | 10 10 d 5H J 79 | 9 9 td 6H J 15 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nc(N)cc(OC)c2cc1OC | ir: 2 1 0 1 1 1 1 2 2 2 1 0 1 1 1 1 1 1 1 1 2 1 2 3 4 1 2 3 1 1 2 1 2 1 1 1 1 1 1 0 1 0 1 1 0 0 0 1 3 8 2 0 1 1 1 0 1 1 0 1 0 1 2 1 2 4 8 5 7 6 1 2 1 0 1 1 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 1 1 1 1 1 0 1 2 0 0 1 3 3 5 2 4 6 13 5 2 18 3 1 2 4 7 2 1 0 15 1 2 1 0 0 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 1 0 0 1 0 1 2 1 4 13 3 1 1 1 0 1 1 1 0 1 0 1 0 1 1 1 1 12 12 1 1 1 0 0 1 1 1 1 3 18 100 6 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; 1HNMR: 75 75 s 1H | 71 71 s 1H | 62 62 s 1H | 56 56 s 2H | 39 39 s 3H | 39 39 s 3H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc2c(c1)c1cc(OCc3ccccc3)ccc1n2CO | ir: 2 5 2 1 2 1 1 1 1 1 0 0 0 1 0 1 1 1 2 1 1 1 0 1 0 0 0 0 1 1 1 1 1 0 0 1 1 0 2 5 5 2 1 0 1 1 0 1 0 0 0 1 1 3 14 2 1 1 1 0 1 1 1 1 1 2 4 14 5 3 3 1 2 1 1 4 2 1 1 1 1 1 1 6 11 7 9 13 6 9 4 2 3 2 3 3 2 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 2 2 2 1 0 0 0 1 1 4 2 2 1 0 0 0 2 8 2 2 2 2 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 4 1 2 1 1 1 1 1 1 2 2 3 12 24 21 3 3 2 1 3 7 100 39 9 2 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0 0; 1HNMR: 76 76 d 1H J 28 | 74 74 ddt 2H J 9 15 66 | 74 73 m 5H | 71 71 d 1H J 24 | 69 68 dd 1H J 27 81 | 68 67 dd 1H J 21 76 | 63 62 t 1H J 37 | 56 55 d 2H J 37 | 51 50 t 2H J 9 | 29 29 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CCc2cc(OCc3nnc(Nc4ccc(Cl)c(Cl)c4)s3)ccc2N1 | ir: 2 2 3 4 4 2 2 2 1 2 3 3 5 4 15 26 7 9 5 3 2 3 5 3 8 5 16 5 5 5 13 8 8 7 11 9 4 3 2 2 2 2 4 1 2 3 4 3 2 2 2 2 2 9 22 5 3 3 4 2 2 3 2 1 3 1 5 8 9 7 2 1 1 2 1 1 2 2 1 1 5 2 3 1 2 2 3 3 2 2 2 3 8 3 2 2 2 6 11 2 4 2 1 2 10 10 5 9 5 5 1 9 2 2 2 3 4 2 2 3 2 2 4 3 2 2 1 2 3 4 2 3 8 4 2 2 2 3 9 10 2 1 1 3 3 0 48 3 14 6 15 6 3 7 46 100 12 5 3 1 2 4 15 18 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 3 2 3 2 2 1 1 1 2 2 5 16 10 19 17 7 3 2 2 2 2 2 2 2 2 2 2 2 1 2 2 3 3 5 6 10 6 64 63 17 8 3 2 2 2 2 1 1 2 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 95 s 1H | 91 90 s 1H | 79 78 d 1H J 21 | 75 74 d 1H J 79 | 74 73 m 2H | 68 68 dd 1H J 22 88 | 67 66 dt 1H J 8 19 | 56 56 s 2H | 29 28 ddt 2H J 8 59 78 | 28 27 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2ccc(Br)cc2n1Cc1cccc2ccccc12 | ir: 3 3 2 5 5 3 2 3 3 3 3 3 3 15 8 20 10 4 2 7 8 4 10 43 12 13 4 5 3 4 4 2 3 4 3 3 2 3 3 2 3 9 4 2 5 60 3 6 7 2 4 3 4 29 29 7 3 2 3 3 3 2 3 3 4 10 6 3 3 2 2 3 2 3 9 5 15 20 18 7 3 3 2 3 2 3 3 2 3 3 4 4 5 9 6 8 6 6 3 5 5 4 2 3 3 4 9 6 6 3 3 3 3 3 3 11 3 3 5 3 3 3 2 2 3 3 3 2 3 3 2 3 3 4 3 3 6 7 4 3 4 11 17 4 10 4 4 6 6 2 3 23 12 4 3 2 2 4 5 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 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 3 3 3 3 3 3 3 3 4 5 7 27 18 21 8 5 3 1 4 8 8 100 4 0 3 4 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 81 81 m 1H | 79 78 ddd 3H J 17 41 80 | 76 75 m 2H | 75 74 m 3H | 74 73 dd 1H J 70 80 | 73 73 dq 1H J 9 67 | 59 59 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=S | ir: 18 8 5 2 2 5 7 7 2 11 10 3 5 4 9 3 3 5 6 41 89 8 12 4 3 6 4 1 1 1 1 1 3 3 1 2 3 5 3 12 7 30 42 5 3 1 1 3 5 1 2 1 5 16 27 11 4 2 2 4 1 2 1 5 3 1 1 1 4 7 4 2 2 3 5 2 2 4 5 5 8 2 4 2 5 6 2 20 1 1 1 5 2 1 2 3 3 4 1 2 6 8 3 1 1 1 1 2 1 2 2 2 3 12 5 9 2 3 5 15 11 12 9 6 10 8 11 2 7 3 2 3 3 0 1 14 6 3 15 1 3 2 7 11 100 5 12 12 26 4 57 41 12 2 1 0 0 1 1 0 1 2 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 1 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 2 1 3 3 2 2 4 2 4 6 34 11 8 35 11 7 2 1 2 2 3 1 16 54 3 2 1 1 1 0 0 0 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 1H | 75 74 m 1H | 74 74 dd 1H J 15 64 | 72 72 ddt 2H J 9 35 76 | 71 71 td 1H J 16 70 | 71 70 m 2H | 56 55 t 2H J 9 | 52 51 m 2H | 50 50 d 1H J 141 | 42 41 m 2H | 35 34 dd 1H J 41 147 | 31 30 dd 1H J 69 147 | 28 28 t 2H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CCCC(=O)c1ccc(Cl)cc1 | ir: 11 5 7 5 5 4 3 8 10 25 3 7 8 12 8 3 3 3 2 2 2 4 11 13 4 3 4 15 11 4 4 4 3 3 3 3 10 33 28 6 11 14 6 3 7 5 4 3 5 4 2 2 5 4 6 26 29 0 4 7 4 4 6 5 3 7 3 4 4 4 6 4 3 2 3 4 4 2 3 3 2 2 3 3 2 2 4 4 5 2 3 3 7 3 5 4 4 10 7 8 3 3 5 3 3 4 10 14 8 9 18 47 100 11 3 3 5 9 14 12 16 4 6 7 19 8 12 8 10 5 2 6 3 3 5 11 8 6 4 6 6 30 31 55 38 20 7 23 25 50 21 4 3 2 3 3 3 3 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 9 25 9 7 6 3 4 4 8 5 50 24 12 20 48 24 4 4 6 3 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 78 m 2H | 75 74 m 2H | 37 36 s 2H | 31 30 t 2H J 85 | 25 25 t 2H J 88 | 20 19 p 2H J 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCC1CN2CCC1CC2 | ir: 11 12 26 5 8 10 48 76 8 4 4 7 6 5 2 11 5 3 2 5 7 3 1 4 6 8 10 4 5 2 7 6 4 1 2 5 4 2 3 9 8 6 3 7 6 14 33 61 13 3 15 29 20 9 12 14 9 0 5 6 6 2 6 6 3 0 4 5 4 7 16 7 2 0 5 6 3 2 11 6 4 50 100 6 4 3 5 5 2 3 7 4 2 3 6 5 3 14 16 18 4 9 34 17 6 7 9 9 10 25 20 17 8 25 27 16 16 7 15 8 5 10 8 8 5 6 18 6 8 8 6 3 1 5 6 2 1 4 5 2 2 4 4 2 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 6 3 1 3 6 3 1 3 6 5 13 11 6 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 1 2 5 4 1 2 5 4 1 2 5 3 1 3 5 3 1 3 6 3 0 3 6 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 2 1 4 5 2 2 4 5 2 2 4 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 7 6 6 14 17 12 2 10 16 10 5 13 21 70 28 4 5 4 3 4 4 3 2 3 5 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 3 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 3 2 3 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 1 3 5 3 1 3 5 3 1; 1HNMR: 29 29 m 3H | 29 28 m 2H | 26 25 m 2H | 23 23 dd 1H J 46 103 | 21 20 dtt 1H J 36 46 55 | 19 18 m 3H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)SCCC(=O)N1CC(=O)C[C@H]1C(=O)O | ir: 2 4 3 5 3 10 19 30 13 7 10 9 18 23 34 12 17 26 39 29 52 51 27 44 27 13 15 14 10 9 5 8 4 4 6 3 2 3 2 1 2 4 5 6 2 5 2 2 2 6 8 6 3 3 7 6 6 12 3 6 3 5 15 31 5 4 6 6 3 4 2 2 7 2 2 2 7 6 16 13 12 29 16 21 31 27 11 3 15 17 15 7 2 4 7 5 3 9 14 5 6 10 15 7 5 3 6 11 14 6 25 11 7 4 4 3 2 6 18 13 25 36 17 15 9 3 13 8 6 5 7 3 4 8 30 28 30 37 14 11 7 6 15 64 29 13 25 63 12 4 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 1 1 7 7 2 2 5 5 7 15 5 4 6 7 6 5 13 30 36 17 3 6 5 2 1 3 4 2 2 54 100 16 5 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 47 46 ddd 1H J 17 53 72 | 43 42 d 1H J 137 | 42 41 dd 1H J 18 136 | 31 31 t 2H J 67 | 30 29 dd 1H J 53 152 | 28 26 m 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1ccc(C(F)(F)C(F)(F)F)cc1 | ir: 2 4 7 6 4 5 5 5 5 7 8 9 5 7 13 5 27 18 7 4 3 4 5 3 2 5 5 3 3 4 4 2 3 9 6 3 2 5 4 2 3 5 4 4 4 6 4 1 3 6 5 5 19 41 21 7 6 8 13 3 4 7 4 2 4 5 3 1 5 4 6 2 9 11 3 2 5 10 16 27 29 31 6 3 5 9 92 12 6 4 4 7 19 69 22 3 7 5 32 37 26 4 1 3 5 5 6 8 5 4 1 4 6 4 7 15 9 3 2 4 5 6 3 6 6 3 0 31 7 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 3 8 11 9 8 8 10 5 3 5 4 2 3 5 4 4 5 5 3 2 3 5 3 1 3 5 3 2 3 5 3 2 3 5 3 2 4 5 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 3 3 4 4 2 3 5 4 2 3 4 4 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 5 3 2 3 4 3 2 4 5 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 3 3 4 4 2 3 4 4 4 3 5 4 3 3 4 4 2 4 5 4 3 4 5 4 3 4 5 19 88 68 8 4 3 5 7 10 100 6 5 3 3 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 3 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 5 3 2 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 74 74 m 2H | 74 74 t 1H J 17 | 69 68 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCC(Cn2cc3cc(-c4c[nH]c5cc(F)ccc45)ccc3n2)CC1 | ir: 3 2 15 3 4 3 3 2 0 3 4 2 3 3 8 3 2 9 3 6 6 6 8 15 5 6 15 100 14 4 16 4 4 2 10 17 4 2 2 2 1 1 1 1 1 2 2 3 1 2 2 0 2 14 20 68 8 6 2 3 5 2 2 3 5 7 16 16 4 8 15 3 4 3 1 2 2 1 1 1 1 1 2 2 3 9 8 1 6 3 3 1 4 5 2 3 3 2 10 2 3 4 4 3 4 6 13 10 7 58 5 3 2 2 1 3 5 6 7 5 10 4 8 24 7 16 8 6 6 2 16 6 4 6 3 10 15 4 5 3 6 20 3 25 5 6 18 44 12 7 3 14 9 70 13 7 2 2 1 2 2 2 5 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 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 3 3 2 2 3 5 4 3 3 2 4 4 6 5 6 29 9 25 58 38 25 25 7 8 7 2 2 2 2 2 2 2 2 1 1 1 2 2 1 2 2 2 4 6 54 39 5 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; 1HNMR: 96 96 d 1H J 71 | 84 83 q 1H J 11 | 83 82 t 1H J 19 | 80 79 dd 1H J 51 82 | 78 78 dd 1H J 21 76 | 77 76 d 1H J 78 | 74 74 d 1H J 71 | 72 71 dd 1H J 21 121 | 71 70 ddd 1H J 21 82 104 | 40 40 dd 2H J 9 46 | 37 35 m 4H | 21 21 s 2H | 21 20 m 3H | 18 17 dddd 2H J 48 63 75 112 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(F)c(CC(NC(=O)N[C@@H]2CC[C@@H](O)CC2)c2nc3ccccc3[nH]2)c(F)c1 | ir: 1 2 2 3 1 2 5 1 0 1 1 1 1 1 2 1 1 2 2 1 3 2 4 4 8 4 3 1 2 7 2 4 2 6 6 4 3 3 2 5 16 43 35 12 4 2 5 1 2 2 1 1 1 2 2 1 3 1 2 0 1 1 1 1 1 2 12 6 10 7 4 2 2 3 1 1 2 1 1 1 2 2 1 2 4 4 2 4 7 5 2 1 1 2 2 1 3 2 1 1 2 2 3 2 1 3 5 13 1 5 3 3 2 1 1 1 2 2 1 3 2 2 0 3 2 1 0 2 2 1 1 2 2 5 9 7 2 1 2 2 1 1 1 2 4 1 3 2 3 6 100 7 10 5 2 4 1 2 1 1 3 6 2 1 1 0 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 2 2 1 1 2 4 4 5 6 4 3 45 17 4 2 1 1 3 3 12 4 3 1 1 1 1 1 0 2 2 1 1 2 3 8 49 12 13 24 7 2 3 2 1 1 2 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 76 75 m 1H | 75 74 m 1H | 72 71 m 3H | 65 64 m 2H | 60 59 d 1H J 92 | 55 54 q 1H J 74 | 38 38 s 2H | 38 37 tdt 1H J 42 59 67 | 35 34 dtd 1H J 30 60 93 | 33 32 ddt 1H J 47 73 170 | 30 29 ddt 1H J 48 75 171 | 29 28 d 1H J 59 | 18 15 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C(=O)CC(=O)C1COc2ccccc2C1=O | ir: 2 2 2 2 6 2 3 5 7 3 2 7 6 3 10 17 19 26 19 18 26 27 13 17 21 6 6 3 2 3 2 2 1 1 1 1 2 1 1 4 21 14 13 12 3 3 1 6 3 1 1 1 1 2 2 3 2 1 1 2 1 1 1 1 2 3 1 2 1 5 5 3 5 6 4 11 4 11 14 18 15 8 11 15 8 3 6 4 2 2 2 1 2 4 3 6 5 3 1 1 1 1 1 5 4 5 4 3 4 2 4 5 1 5 5 1 0 1 2 2 11 28 17 8 13 6 7 3 16 8 6 5 39 35 10 22 8 32 31 2 3 3 7 31 34 3 7 8 4 2 2 8 6 1 2 1 1 1 1 11 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 1 2 3 3 11 3 2 19 13 7 22 29 9 1 1 1 2 5 5 16 100 11 13 4 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 dd 1H J 16 82 | 74 73 td 1H J 16 79 | 72 72 td 1H J 13 80 | 71 70 dd 1H J 12 80 | 46 45 m 1H | 43 43 m 2H | 37 36 d 1H J 174 | 35 35 d 1H J 176 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc2cc(Sc3ncc(C(O)(CC)C(F)(F)F)s3)ccn2c1 | ir: 8 10 8 12 9 8 4 3 9 5 2 2 2 2 1 2 3 4 2 1 1 3 6 8 5 6 3 7 18 4 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 0 1 0 1 1 1 1 21 6 3 1 1 11 5 2 2 1 2 1 19 0 2 2 3 4 6 2 4 3 6 12 34 17 8 3 1 1 1 1 5 4 3 13 17 5 5 9 2 5 4 3 3 15 42 15 4 11 11 12 11 1 2 1 0 1 3 17 37 9 1 1 9 22 5 5 14 4 1 3 3 1 1 9 7 1 1 1 0 2 1 2 3 2 1 1 1 11 2 1 2 6 10 25 20 4 1 2 4 5 2 2 2 1 0 2 1 1 0 0 1 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 2 1 1 1 1 2 2 2 2 8 3 3 8 10 22 20 15 23 5 8 100 55 5 2 1 1 2 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 1 1 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 58 | 83 83 d 1H J 17 | 75 75 s 1H | 75 74 m 1H | 70 70 d 1H J 18 | 67 67 dd 1H J 13 59 | 46 46 q 1H J 33 | 44 43 q 2H J 64 | 23 22 m 1H | 20 19 m 1H | 14 14 t 3H J 64 | 11 10 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCC2CO2)cc1 | ir: 4 3 2 3 5 6 1 5 7 3 9 6 8 5 4 3 4 4 5 5 5 2 1 3 3 2 1 4 4 4 3 5 6 11 8 11 13 35 24 11 8 2 3 6 5 3 5 10 12 13 14 6 21 2 97 58 23 23 6 8 13 9 21 18 7 9 4 6 4 36 5 4 4 3 10 11 12 16 4 6 1 5 5 4 2 2 10 15 4 4 8 7 4 9 4 7 8 4 24 6 2 2 4 2 1 3 6 2 1 3 4 4 3 11 9 4 2 4 6 6 8 10 6 3 9 7 10 6 4 4 4 2 1 2 2 1 1 2 3 1 1 2 3 2 3 7 11 46 100 40 13 9 11 18 3 3 3 3 3 1 1 4 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 2 5 7 4 3 4 3 5 5 8 26 30 25 54 99 37 21 25 15 5 3 6 5 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 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 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 71 70 dq 2H J 9 81 | 68 68 m 2H | 38 38 s 2H | 33 32 tt 1H J 24 46 | 28 27 m 2H | 27 26 dtt 1H J 9 77 141 | 25 24 dd 1H J 23 76 | 20 19 dtd 1H J 46 77 139 | 18 17 dtd 1H J 44 76 137 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cc(F)cc(C(F)(F)F)c1 | ir: 1 1 5 4 10 1 1 1 1 1 3 2 1 3 1 1 5 2 1 1 1 1 1 1 1 1 1 1 1 3 2 18 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 14 1 1 1 1 1 1 1 1 1 1 23 28 37 4 1 1 1 1 3 12 35 4 4 1 1 1 1 1 1 4 2 1 1 1 1 1 1 1 1 0 1 1 1 1 2 4 72 16 0 0 5 8 4 3 16 33 28 3 1 1 0 1 2 1 0 1 3 60 10 1 1 1 3 1 1 2 2 1 9 23 13 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 15 19 1 2 18 4 1 0 1 1 1 2 4 1 5 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 1 1 1 1 1 3 1 1 0 1 1 1 0 1 1 1 0 1 3 2 0 64 100 18 2 3 5 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; 1HNMR: 99 98 s 1H | 80 80 dh 1H J 10 21 | 76 76 dt 1H J 22 121 | 76 75 dt 1H J 22 122 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CN(C)C)ccc1O | ir: 5 4 6 14 9 10 12 4 5 4 5 10 8 8 5 13 24 4 5 5 3 5 3 4 2 2 3 2 1 2 2 5 5 7 3 9 7 4 5 13 2 2 2 2 11 3 4 16 6 4 3 9 13 48 16 9 20 20 5 1 9 5 7 7 14 6 5 10 7 9 5 3 3 8 4 9 11 94 53 21 24 3 9 3 6 18 23 26 26 100 83 19 19 34 1 6 12 5 9 11 22 11 2 4 5 1 0 1 2 1 0 1 2 2 1 3 5 3 2 3 3 3 2 4 7 5 6 3 4 3 3 11 9 2 1 1 1 1 1 1 1 3 7 29 40 8 1 3 6 1 6 7 2 3 2 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 1 1 3 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 3 2 4 12 15 25 23 41 28 4 4 3 8 73 10 13 85 3 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 70 70 m 3H | 67 66 d 1H J 93 | 36 36 d 2H J 9 | 23 22 s 5H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1cc2ncc(C#Cc3ccccc3)cn2n1 | ir: 2 4 6 5 2 1 2 1 0 1 2 1 3 3 2 1 1 2 2 1 3 17 42 34 6 4 3 4 4 6 5 2 2 12 1 2 8 78 50 9 7 4 3 5 2 3 20 11 7 3 4 2 1 1 1 1 1 2 2 1 1 1 1 3 4 9 13 26 13 11 6 32 26 10 13 11 5 4 20 3 2 1 1 1 1 2 2 0 1 1 1 1 8 12 3 2 4 1 1 3 13 39 1 2 2 1 2 5 5 2 3 1 1 1 5 1 5 5 4 3 3 2 4 11 11 4 21 4 12 15 3 4 2 2 7 16 6 2 5 1 1 4 26 16 2 6 2 2 2 1 4 30 13 100 28 5 2 1 61 8 2 6 5 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 1 2 2 1 1 1 1 1 1 2 2 1 3 4 5 7 14 13 26 95 45 99 62 14 15 0 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 0 1 1; 1HNMR: 93 92 d 1H J 13 | 88 88 d 1H J 14 | 75 75 dt 2H J 13 64 | 74 73 m 3H | 65 65 d 1H J 10 | 31 30 dtd 1H J 9 61 121 | 13 13 d 6H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(OCC)C1=C2c3cc(F)c(NC(C)=O)cc3CC2(CCCC)CCC1=O | ir: 6 5 3 5 13 21 4 4 9 10 10 9 11 10 1 8 20 14 19 15 13 14 3 7 9 3 4 9 7 12 10 15 13 11 21 49 50 18 24 62 16 7 7 7 8 2 7 12 6 7 7 14 41 8 8 10 4 3 5 5 9 13 9 6 8 16 15 21 77 42 82 21 23 17 25 21 19 4 11 15 10 7 5 6 2 2 5 13 3 2 7 5 3 3 11 17 15 6 7 5 3 9 21 13 3 4 6 4 2 6 9 12 11 23 9 10 7 17 23 19 30 12 16 19 10 10 9 11 8 9 7 15 9 9 12 20 100 36 17 4 7 5 7 8 26 68 38 11 5 6 6 4 37 21 78 24 10 6 5 10 10 8 5 3 9 6 3 1 3 6 3 0 3 6 3 0 3 6 2 1 3 5 2 1 3 5 2 1 4 4 2 1 4 4 2 1 4 4 1 1 4 4 1 1 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 0 3 5 3 0 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 1 1 4 4 1 2 4 4 1 3 5 4 4 11 7 7 6 5 15 17 10 6 12 19 3 20 39 45 20 14 32 68 28 11 17 68 5 7 5 3 2 4 6 5 2 5 5 3 3 4 7 7 5 60 99 17 9 7 5 3 3 5 5 4 3 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 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 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; 1HNMR: 96 96 d 1H J 33 | 76 75 dt 1H J 9 44 | 74 74 d 1H J 121 | 46 46 d 1H J 24 | 45 45 d 1H J 24 | 41 40 q 2H J 70 | 27 25 m 2H | 25 24 ddd 1H J 56 82 150 | 24 24 dd 1H J 8 136 | 22 21 ddd 1H J 55 82 136 | 22 22 s 3H | 19 18 ddd 1H J 56 82 134 | 17 16 m 1H | 15 14 m 2H | 14 13 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. |
N#Cc1ccc(C(F)(F)F)c(OCC#CCNC(=O)c2ccc(SC(F)(F)F)cc2)c1 | ir: 3 4 2 2 2 2 2 2 4 3 6 3 3 6 2 3 2 2 2 4 5 5 4 3 3 3 3 4 8 20 8 6 5 4 4 2 3 4 10 47 21 9 4 2 2 3 2 2 4 4 2 0 3 7 39 100 12 2 3 4 2 1 2 3 2 2 5 4 7 15 10 4 2 1 2 2 4 1 4 16 2 2 2 3 15 11 13 8 3 2 3 2 2 2 3 14 43 7 11 30 16 3 2 3 8 3 3 8 14 3 2 2 4 5 3 2 1 6 3 9 7 5 5 3 8 10 14 5 2 3 3 2 1 2 2 2 1 2 2 2 3 6 34 43 38 20 6 2 5 10 10 6 3 4 8 5 2 3 2 3 8 3 5 2 1 2 2 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 3 2 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 2 1 2 2 2 2 3 5 4 5 9 81 25 9 3 4 3 3 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 5 12 18 33 17 4 4 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 1 2 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 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 79 78 m 2H | 78 77 m 2H | 77 77 dq 1H J 25 109 | 76 75 dd 1H J 21 109 | 74 74 d 1H J 21 | 69 69 t 1H J 38 | 49 48 t 2H J 25 | 42 41 dt 2H J 26 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)Cc2cccs2)cc1 | ir: 0 1 2 2 2 1 3 1 2 2 3 1 3 1 5 2 2 2 2 5 1 3 4 3 8 5 2 2 1 3 3 3 4 5 5 4 5 16 14 65 24 26 22 7 8 7 2 1 1 1 3 12 3 7 4 13 18 6 2 3 3 3 3 10 2 2 2 4 1 17 2 1 1 1 1 1 2 10 2 1 1 1 0 0 1 1 3 7 10 5 6 2 2 1 1 1 1 1 0 0 1 1 0 0 1 1 1 3 3 3 3 2 11 3 9 2 3 2 1 3 6 5 2 2 8 4 7 24 16 3 9 11 3 2 2 1 1 1 1 3 4 12 29 4 1 10 9 5 4 35 34 18 7 4 4 2 1 1 1 1 1 0 2 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 0 1 0 2 5 1 1 1 1 2 3 2 6 12 8 23 100 63 21 34 5 5 3 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 73 72 dd 1H J 27 43 | 70 69 m 4H | 44 43 s 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2n(C(=O)c3ccccc3)c(=O)c3cnc4c(cnn4-c4ccccc4)c3n2n1 | ir: 5 5 4 5 2 3 9 8 5 7 4 5 6 8 4 25 10 5 3 9 4 6 10 3 2 4 5 4 4 8 8 14 23 24 17 6 11 33 5 8 12 36 45 5 36 10 13 7 37 8 5 5 4 8 3 3 6 12 5 5 3 2 3 4 6 3 4 7 19 18 4 4 5 4 12 18 13 6 4 7 4 3 3 3 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 12 15 3 5 5 4 4 5 3 6 30 3 3 2 3 4 3 4 3 5 7 8 7 5 5 11 27 16 89 0 5 22 5 15 15 13 10 35 2 38 6 23 96 25 7 6 5 5 34 11 4 5 10 8 5 3 8 3 4 6 9 9 39 13 5 4 2 3 3 3 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 3 3 3 2 3 3 3 3 3 3 6 3 7 9 17 20 71 27 100 19 7 8 4 4 3 4 3 3 3 3 2 3 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 94 93 s 1H | 86 86 s 1H | 85 85 m 2H | 78 78 m 4H | 75 75 m 3H | 74 74 tt 1H J 13 71 | 66 66 s 1H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCN)cc1Nc1ncc2c(C)nc(-c3cccc(C(F)(F)F)c3)n2n1 | ir: 8 4 6 4 4 5 9 3 3 3 4 3 4 7 4 5 4 7 13 4 3 4 5 5 4 6 7 6 10 6 8 13 11 19 8 6 4 5 6 4 5 8 6 4 18 15 14 25 46 11 11 13 8 8 11 17 12 10 5 3 4 5 9 3 6 11 5 3 15 14 7 9 18 9 15 6 6 4 5 5 7 26 4 4 3 4 19 8 5 4 3 4 4 4 3 3 4 14 17 11 25 5 4 5 9 33 5 4 7 4 3 10 10 9 6 4 5 4 5 7 6 10 16 9 8 5 6 8 9 6 6 14 16 29 13 11 15 29 34 7 8 13 6 22 6 5 11 59 7 16 8 5 4 6 6 9 38 11 4 5 4 0 100 2 53 7 4 2 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 2 3 3 3 3 5 4 4 3 4 4 4 7 6 7 14 30 16 6 7 6 4 3 4 3 4 5 9 11 8 23 23 12 7 10 6 6 8 48 14 11 56 55 9 6 12 7 3 5 4 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 89 89 s 1H | 85 85 t 1H J 21 | 83 83 s 1H | 80 80 dt 1H J 20 70 | 78 77 m 2H | 72 72 dt 1H J 9 20 | 69 69 ddt 1H J 8 20 82 | 68 68 d 1H J 82 | 39 39 s 3H | 36 35 t 2H J 66 | 30 29 tt 2H J 49 66 | 28 28 tt 2H J 9 51 | 27 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](O)CCCCn1c(=O)c2[nH]c(N)nc2n(C)c1=O | ir: 2 4 8 20 14 14 5 6 4 5 2 11 6 4 3 3 2 3 5 4 4 4 3 5 8 4 16 2 3 5 7 3 3 5 5 5 7 6 4 3 8 4 8 5 5 12 15 25 41 6 7 3 6 11 22 12 6 6 3 5 6 5 5 4 4 7 8 7 7 12 13 10 16 10 12 7 11 18 7 7 9 9 8 13 16 58 17 71 25 28 13 10 13 12 16 8 30 29 15 10 33 14 13 11 7 4 13 9 48 38 63 23 32 27 47 35 27 10 16 5 1 3 8 3 41 24 11 11 14 19 6 7 3 13 23 25 3 5 7 3 2 4 8 9 14 12 15 1 1 11 100 29 6 0 3 4 98 3 2 4 2 0 2 2 1 1 2 2 2 0 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 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 3 3 3 3 7 5 6 8 8 5 5 6 11 9 15 13 4 11 6 4 6 5 10 4 33 28 48 27 16 62 59 20 9 8 7 8 7 16 13 5 3 6 4 8 6 5 9 12 10 8 3 3 3 6 3 2 4 2 2 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 62 62 s 2H | 39 38 s 3H | 38 37 m 3H | 25 24 d 1H J 53 | 17 13 m 7H | 11 11 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)n2ccnc2C(O)(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 | ir: 3 3 2 3 4 5 9 24 15 22 7 7 24 100 11 4 1 3 2 1 2 3 4 18 3 2 39 13 4 3 2 7 36 4 3 2 5 3 19 7 2 1 2 6 3 3 3 2 1 3 3 0 37 23 13 7 6 14 3 3 3 2 4 8 16 2 3 7 4 4 3 4 2 3 7 15 5 4 3 21 3 18 9 5 6 16 33 20 14 10 55 7 6 12 6 8 2 3 7 4 2 5 4 15 2 2 2 4 5 4 3 2 1 2 6 2 5 8 3 2 4 2 4 4 20 12 4 4 5 5 9 2 3 2 4 2 2 1 2 1 1 1 2 2 2 4 9 22 7 5 3 2 3 5 2 2 2 2 2 1 1 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 2 2 2 2 2 3 2 2 2 2 3 2 2 4 3 5 18 37 18 15 11 3 3 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 2H | 78 78 s 1H | 75 75 m 4H | 73 73 d 1H J 33 | 72 72 m 6H | 42 41 s 1H | 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. |
Fc1ccc2c(c1)CC(CBr)O2 | ir: 0 8 3 8 3 3 6 8 2 2 1 2 4 3 4 11 2 3 1 2 2 1 2 1 2 2 2 2 2 2 7 4 3 7 9 16 6 2 2 3 5 7 3 1 3 2 2 1 1 3 2 0 10 52 10 18 36 3 3 4 3 2 6 7 3 2 28 9 7 45 6 10 18 8 6 2 1 2 2 2 2 1 3 2 9 29 22 5 7 2 3 2 2 4 48 11 3 4 15 5 4 3 4 3 2 3 13 4 8 13 4 5 3 7 4 7 2 9 5 5 7 5 5 5 16 3 5 7 3 2 2 2 2 2 2 2 2 2 2 9 16 75 25 5 2 2 2 2 7 35 28 5 21 11 2 1 3 3 3 9 2 3 7 1 2 2 2 1 1 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 3 2 2 2 2 2 3 4 14 10 7 18 6 6 7 16 14 12 16 37 39 35 100 25 9 5 8 4 3 3 2 3 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 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; 1HNMR: 70 69 m 2H | 68 67 dd 1H J 46 86 | 50 49 tt 1H J 22 44 | 37 37 dd 1H J 22 112 | 35 34 dd 1H J 22 112 | 33 33 ddd 1H J 9 44 151 | 32 31 ddd 1H J 8 43 152 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cnc2[nH]cc(C(=O)NCC(C)(C)CO)c2n1 | ir: 15 14 13 15 24 27 15 15 16 14 14 14 15 18 13 15 16 19 15 14 14 14 15 15 14 15 13 16 46 89 20 16 16 12 20 23 20 20 30 25 15 15 18 23 20 13 14 15 14 13 15 15 13 13 14 15 16 18 14 15 17 11 13 15 16 17 15 15 13 12 14 15 13 12 16 17 13 13 13 14 13 13 13 14 13 13 15 17 31 77 20 32 15 19 16 14 13 13 15 18 14 17 16 13 12 14 17 14 12 13 14 13 13 18 21 15 13 14 15 15 16 15 17 18 12 13 14 13 13 17 16 15 13 14 14 13 12 13 14 13 15 23 21 20 21 21 17 13 27 100 43 19 15 0 49 12 15 15 13 21 18 14 14 12 13 14 13 11 13 14 13 11 13 14 13 12 13 14 13 12 13 14 12 12 13 14 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 14 13 12 13 14 13 12 13 14 13 12 13 14 13 12 13 14 12 12 13 14 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 14 14 13 14 14 13 12 13 15 13 12 13 14 13 12 14 22 18 14 13 14 14 13 24 18 14 15 23 76 20 13 14 14 13 12 14 14 12 12 14 16 22 26 25 46 32 87 35 18 14 14 15 13 13 13 16 14 13 13 13 13 12 13 13 13 12 12 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 13 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 12 13 13 12 13 13 13 12; 1HNMR: 85 84 d 1H J 9 | 82 81 d 1H J 82 | 79 79 t 1H J 54 | 34 34 d 2H J 61 | 33 33 d 2H J 53 | 32 31 t 1H J 61 | 29 28 qd 2H J 9 76 | 14 13 t 3H J 77 | 10 10 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C#CC3(O)CCCC3)c21 | ir: 3 3 2 3 5 3 14 3 2 1 0 3 1 1 4 4 4 5 4 5 7 1 1 3 5 1 5 3 1 1 0 0 0 0 0 0 1 8 1 1 1 1 1 1 2 9 10 4 100 14 7 5 1 1 2 1 1 1 2 2 1 1 2 5 1 0 1 1 2 1 1 1 0 0 1 2 3 5 7 3 1 1 3 4 1 2 3 3 2 4 4 3 1 2 2 2 3 7 3 2 1 0 1 2 4 6 4 2 1 1 2 4 4 2 4 2 0 1 1 1 1 1 5 5 2 1 1 1 1 1 1 4 18 20 2 1 2 1 1 0 0 2 1 4 10 1 1 0 1 1 13 2 1 4 7 3 12 6 1 1 24 7 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 2 9 12 6 7 6 6 4 13 25 3 0 1 1 0 0 1 1 0 0 1 1 2 5 6 11 28 38 6 1 1 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 99 s 1H | 78 78 dd 1H J 13 71 | 77 77 s 1H | 76 75 dd 1H J 12 67 | 74 74 m 1H | 69 68 dd 1H J 37 68 | 56 55 d 1H J 37 | 39 39 s 3H | 27 27 s 1H | 21 20 m 4H | 20 19 m 2H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 | ir: 15 15 10 7 1 3 6 9 5 12 9 14 4 4 4 5 8 6 4 5 2 3 3 8 5 4 13 6 6 9 8 15 9 12 11 22 10 8 6 5 8 6 3 3 4 4 3 1 2 11 7 3 7 23 18 49 24 18 4 4 2 3 2 3 7 2 2 0 11 29 10 4 1 3 1 2 2 3 1 2 2 12 2 5 32 4 4 5 10 10 2 35 14 16 16 2 4 4 8 12 3 7 18 6 2 1 1 1 2 19 1 3 17 26 9 12 17 10 8 8 9 4 3 6 14 32 1 9 28 6 1 2 1 0 0 1 1 1 1 2 2 2 5 7 10 30 6 17 46 16 10 3 11 4 3 4 2 1 1 1 4 1 1 2 1 0 1 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 2 1 1 2 5 2 5 5 9 30 100 24 2 5 4 4 0 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 7 42 83 31 6 4 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 79 78 dq 1H J 9 19 | 77 77 m 2H | 75 74 ddt 1H J 14 35 75 | 74 73 m 2H | 72 72 dt 2H J 9 85 | 71 71 d 1H J 75 | 69 68 m 2H | 37 36 s 3H | 36 36 t 2H J 9 | 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. |
COc1ccc(-c2cc(SC(F)(F)C(F)F)sc2-c2ccc(OC)cc2)cc1 | ir: 1 5 4 7 14 4 2 1 2 5 14 12 11 12 9 8 2 5 4 6 2 4 3 1 1 2 2 2 2 2 3 8 22 6 13 10 17 2 2 3 3 3 1 1 2 1 2 1 4 5 2 1 6 12 65 100 23 6 3 3 4 8 18 14 60 12 3 4 6 60 7 6 16 10 13 7 2 3 2 2 2 1 2 2 2 16 23 9 15 4 2 1 4 1 2 3 5 6 6 4 3 1 1 1 1 2 5 2 1 1 3 2 1 2 4 5 4 5 6 7 5 4 9 10 22 17 25 35 6 3 1 3 8 7 1 1 0 1 1 1 1 0 1 0 1 2 2 8 65 37 22 9 30 15 2 2 1 1 1 1 1 0 2 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 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 1 1 1 0 1 0 3 4 4 2 1 1 2 7 6 3 4 2 4 18 16 9 18 24 38 45 9 42 5 8 8 9 13 16 8 1 1 1 0 1 1 2 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; 1HNMR: 77 76 m 2H | 76 76 s 1H | 74 73 m 2H | 70 70 m 2H | 70 69 m 2H | 63 62 t 1H J 70 | 38 38 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCO[C@H]1[C@H](O)c2ccn3c(Br)c(C)nc3c2N[C@@H]1c1ccccc1 | ir: 3 4 9 11 29 6 11 15 8 15 20 16 21 6 5 2 2 18 5 3 7 97 13 6 4 1 6 3 1 2 2 11 4 2 4 7 5 2 3 1 7 100 8 2 2 2 2 4 1 2 2 5 15 13 9 4 1 4 3 3 4 2 8 11 5 5 3 9 3 14 4 3 2 5 3 7 7 4 9 5 2 3 4 3 7 20 15 15 20 22 13 77 22 11 6 2 7 2 3 1 5 3 5 2 1 2 2 2 6 3 3 3 2 3 3 10 5 1 2 2 2 2 1 3 2 2 1 2 3 3 2 2 3 21 6 20 1 5 16 1 0 3 29 12 2 5 5 4 2 15 34 2 3 1 2 4 1 1 1 1 6 3 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 2 1 3 3 3 4 4 5 8 31 14 10 17 12 5 5 5 10 10 2 2 1 1 2 1 2 2 2 2 3 1 12 4 7 68 28 10 7 8 1 2 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 d 1H J 81 | 74 72 m 5H | 68 68 dd 1H J 17 81 | 66 65 d 1H J 71 | 49 49 m 1H | 47 47 m 1H | 43 42 d 1H J 62 | 41 40 t 1H J 70 | 38 37 dt 1H J 45 115 | 37 36 dt 1H J 47 115 | 36 35 m 2H | 34 34 s 2H | 24 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(C#N)c(Br)n(-c2ccc(Cl)cc2)c1=O | ir: 2 1 1 1 1 2 2 2 2 2 2 6 11 3 1 2 10 7 2 2 2 2 2 1 2 1 1 2 2 2 2 2 2 2 2 2 4 4 3 5 14 15 5 3 3 3 2 12 16 3 4 3 3 5 6 9 40 26 5 5 3 3 2 1 2 3 2 1 5 7 4 1 2 2 1 1 2 4 3 2 2 2 1 1 2 7 9 3 3 2 1 1 2 2 1 2 5 5 2 2 2 4 3 7 2 2 1 1 2 2 1 2 4 10 4 2 2 3 2 2 2 2 4 4 3 4 3 2 2 2 1 2 2 1 1 2 3 4 2 2 2 1 10 4 2 3 7 9 16 3 1 11 12 1 2 56 100 9 3 0 1 3 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 3 1 2 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 1 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 4 6 5 15 29 22 8 4 3 4 3 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 m 2H | 74 73 m 2H | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=N)c(F)cn(S(=O)(=O)c2ccccc2)c1=O | ir: 1 2 3 1 2 3 12 5 5 6 13 17 9 4 2 2 23 10 2 2 0 1 2 1 1 3 5 1 2 5 9 18 5 4 6 1 1 5 3 1 5 13 10 18 33 100 46 12 2 4 4 1 1 3 2 1 1 2 1 0 1 8 4 7 13 27 7 1 3 6 1 0 2 3 3 2 2 5 4 2 3 2 1 1 56 19 52 5 5 5 15 15 4 3 1 1 1 2 3 7 4 1 1 2 5 8 1 1 2 1 0 1 2 1 0 1 2 1 1 3 6 9 4 2 2 2 1 3 4 5 5 4 5 2 14 12 4 2 1 1 3 3 2 4 4 7 5 1 1 3 12 64 7 27 15 4 2 0 2 2 1 0 1 4 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 2 1 3 2 3 4 5 23 32 11 5 4 1 2 1 1 2 2 1 1 2 1 4 29 40 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 92 92 d 1H J 44 | 80 79 ddt 1H J 16 72 88 | 78 77 m 4H | 70 70 d 1H J 77 | 34 34 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Nc1ncnc2ccc(-c3cccc(F)c3)nc12 | ir: 2 1 2 4 0 1 1 1 4 3 4 2 2 10 2 16 7 4 3 7 31 10 5 3 3 2 2 1 2 11 10 15 100 29 6 4 3 1 2 3 2 1 1 1 1 12 11 12 3 1 2 5 1 1 5 20 44 3 1 1 3 1 1 1 0 2 2 2 5 2 1 1 1 2 3 2 1 2 5 1 2 2 2 2 12 5 3 1 1 1 1 1 0 0 2 1 0 0 27 5 1 1 0 2 1 3 2 5 7 13 4 3 1 3 6 6 5 9 5 5 4 5 3 3 3 9 3 7 3 4 3 1 0 3 5 82 18 7 7 46 10 10 17 4 3 3 2 17 32 3 9 4 1 5 9 6 9 28 31 0 1 13 3 11 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1 1 2 2 1 2 1 3 6 15 33 18 22 6 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 7 6 13 15 74 7 5 3 2 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 82 81 d 1H J 77 | 81 81 d 1H J 79 | 77 76 m 2H | 75 75 td 1H J 51 81 | 72 71 dddd 1H J 11 22 77 99 | 68 67 d 1H J 82 | 44 43 dp 1H J 60 82 | 13 12 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1nc(N)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 | ir: 6 6 3 7 4 6 2 5 2 4 5 3 2 2 3 4 8 4 2 11 8 8 10 7 16 11 6 8 7 4 6 2 4 5 3 3 2 1 3 1 3 6 49 42 12 5 13 2 6 3 4 2 3 3 2 2 3 3 2 1 2 2 1 2 1 2 1 2 3 2 2 5 6 6 4 2 4 4 4 4 3 2 2 8 7 1 9 14 5 7 11 4 6 2 2 1 2 2 4 2 4 4 5 2 2 2 1 3 4 4 4 3 4 2 1 2 2 1 1 1 1 2 3 2 4 7 5 3 3 4 3 1 2 1 1 3 5 1 1 5 2 5 10 20 9 16 3 12 6 1 1 12 29 15 2 10 54 5 1 0 1 2 1 0 1 1 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 1 0 0 0 0 0 0 0 0 1 0 1 1 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 3 2 2 2 2 2 2 2 2 8 1 1 1 1 3 1 1 3 2 12 66 16 4 2 1 2 3 1 3 5 15 9 3 3 2 2 1 1 1 1 2 2 33 100 0 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 67 67 s 2H | 65 65 dddt 1H J 8 15 30 40 | 47 47 t 1H J 56 | 44 44 q 2H J 67 | 42 41 ddddd 1H J 8 17 35 64 71 | 40 40 dtt 1H J 16 27 68 | 38 37 dddd 1H J 18 27 55 117 | 35 35 dddd 1H J 18 27 57 117 | 30 30 dt 1H J 48 121 | 28 27 m 1H | 15 15 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CCl)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCOCCF | ir: 3 3 2 1 2 13 3 4 1 5 9 7 6 3 4 16 10 5 7 5 8 5 11 12 6 6 7 11 3 55 5 3 3 2 10 8 4 9 7 4 10 4 3 4 3 11 6 2 12 7 49 5 7 16 5 3 2 5 2 1 1 1 2 4 3 6 4 12 39 12 5 2 2 0 3 2 2 1 1 1 0 1 2 1 2 1 1 1 1 2 1 7 2 8 9 3 10 2 10 39 0 14 1 1 3 12 5 3 5 10 4 1 1 1 3 2 1 3 7 1 1 2 5 5 2 1 1 1 2 4 1 1 3 1 11 2 3 6 38 14 2 2 2 1 3 3 43 9 6 88 11 16 22 100 6 5 12 43 68 8 2 1 27 10 2 2 2 5 17 14 3 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 0 1 1 1 2 2 1 1 1 1 1 1 1 3 15 4 10 31 17 8 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 3 2 5 1 7 18 41 57 13 7 8 2 2 2 1 1 1 1 1 1 1 1 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 s 1H | 90 90 s 1H | 87 86 s 1H | 83 83 d 1H J 35 | 75 74 d 1H J 43 | 74 73 s 1H | 73 72 d 1H J 121 | 44 44 t 1H J 34 | 43 43 t 1H J 34 | 42 42 m 4H | 38 37 m 3H | 37 37 t 1H J 34 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1 | ir: 1 2 3 4 5 6 2 2 4 5 7 5 2 2 3 4 3 5 3 4 2 1 1 1 2 1 3 1 3 2 3 5 5 2 5 3 4 4 3 2 2 1 1 1 1 3 19 18 34 22 4 15 5 3 28 17 9 2 2 2 1 1 1 2 2 1 2 10 18 49 6 4 8 3 3 3 2 1 6 9 3 15 10 12 21 48 43 64 19 12 2 3 5 8 4 2 6 13 7 70 18 4 1 1 2 2 1 2 6 75 4 1 2 1 0 40 13 2 2 3 5 7 1 6 4 8 11 4 15 6 1 1 1 1 1 1 1 1 1 4 15 8 4 2 2 2 7 14 15 6 6 2 16 4 2 3 2 1 1 1 1 2 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 2 1 2 4 2 2 3 6 3 0 6 10 34 100 39 2 7 5 3 5 14 96 23 0 3 3 1 0 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 2 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; 1HNMR: 75 75 dd 1H J 74 106 | 74 74 ddd 1H J 13 22 106 | 74 73 t 1H J 21 | 73 72 dt 2H J 8 86 | 70 70 ddd 1H J 13 22 73 | 69 68 m 2H | 46 45 dt 2H J 9 57 | 25 25 t 1H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Cl)nc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc12 | ir: 1 2 2 2 3 2 1 1 1 1 1 1 2 2 2 2 2 1 1 1 4 2 1 1 1 1 1 1 2 1 1 2 2 2 3 3 1 1 1 1 1 1 1 1 1 2 2 1 4 5 3 0 7 32 40 22 4 20 6 4 2 1 1 1 3 2 2 2 11 2 4 3 2 1 1 2 1 2 1 1 1 1 1 1 2 2 2 2 1 2 1 2 2 1 1 4 2 1 2 2 1 3 17 2 14 3 2 2 1 2 8 1 1 1 2 3 1 2 4 5 2 1 1 1 1 2 2 4 2 2 3 2 1 2 4 11 8 2 3 2 2 1 1 2 2 11 17 4 7 4 8 100 12 4 2 5 4 2 25 2 1 2 2 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 2 4 3 5 23 70 19 13 3 2 1 2 2 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; 1HNMR: 86 86 d 1H J 19 | 82 82 d 1H J 24 | 80 80 d 1H J 71 | 80 79 dd 1H J 20 70 | 77 77 dd 1H J 21 70 | 76 75 m 2H | 75 75 d 1H J 69 | 74 74 d 1H J 8 | 74 73 m 2H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(OCc2ccccc2)c(Br)cc1C(=O)O | ir: 1 1 2 2 3 3 5 4 4 4 5 8 10 13 16 8 12 12 5 13 11 25 70 95 18 26 16 22 10 9 14 9 6 3 2 2 7 19 14 10 6 12 10 3 2 4 4 3 2 2 2 2 2 2 2 2 3 2 2 1 2 2 2 3 2 5 9 18 13 5 5 6 5 5 3 5 31 33 18 3 7 6 3 11 24 3 4 2 5 4 3 3 2 2 1 2 2 3 3 5 3 2 2 1 1 1 1 1 1 1 1 2 1 1 2 14 4 2 2 2 1 3 7 3 2 3 1 2 3 1 1 1 2 2 2 2 2 1 2 1 3 1 4 13 12 4 3 3 6 19 3 3 4 4 9 11 33 12 9 6 4 2 2 13 22 2 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 3 3 4 7 24 18 8 3 1 2 3 2 0 6 100 14 11 2 1 1 1 2 6 6 2 2 1 1 1 2 3 3 11 19 16 89 23 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 81 s 1H | 74 74 dq 2H J 10 74 | 74 73 m 2H | 73 73 m 1H | 66 66 s 1H | 64 63 s 2H | 51 51 d 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCNC(=O)C(OC)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)sc2[nH]1 | ir: 0 3 4 4 1 1 3 2 3 5 8 2 2 1 1 1 1 1 2 1 1 3 4 2 1 2 2 2 4 7 6 14 5 1 2 6 1 4 7 57 31 41 32 13 5 1 2 8 9 3 3 3 1 0 1 2 1 0 1 2 2 4 2 2 2 3 9 3 3 2 6 6 1 2 2 3 7 5 6 4 1 1 2 0 1 1 2 1 1 5 1 1 0 0 1 1 4 1 3 12 1 1 1 0 0 1 1 1 2 2 2 1 5 3 4 4 5 2 3 2 3 3 2 1 7 15 8 5 3 1 2 2 2 0 1 6 3 1 1 2 3 2 8 28 100 19 20 20 8 27 6 5 3 4 6 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 1 2 1 1 2 3 3 1 9 8 3 30 8 76 4 3 2 1 0 1 0 0 0 0 2 1 3 1 1 2 2 4 1 2 7 15 37 46 20 7 7 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 94 s 1H | 78 78 d 1H J 86 | 74 74 d 1H J 22 | 74 73 m 4H | 73 72 m 1H | 72 71 d 1H J 22 | 71 70 t 1H J 36 | 46 45 dq 1H J 67 86 | 45 45 dd 1H J 36 109 | 45 44 dd 1H J 36 109 | 44 43 dq 1H J 15 64 | 34 33 d 3H J 15 | 33 33 s 2H | 31 30 ddt 1H J 9 67 143 | 29 28 ddt 1H J 9 67 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn2cccc(C(=O)OCC)c2n1 | ir: 4 8 2 18 14 4 2 2 6 13 6 21 52 2 1 2 2 1 4 3 2 1 2 3 9 7 12 6 3 0 1 2 2 2 7 4 2 3 3 33 68 6 2 2 2 2 2 2 26 21 3 2 2 3 7 2 2 0 1 3 4 1 6 3 2 0 45 26 6 1 2 3 4 5 11 2 3 8 3 2 1 2 2 2 1 1 2 2 7 3 9 13 3 4 2 2 0 1 25 3 7 14 15 5 1 1 3 2 0 2 6 13 7 9 4 3 15 28 4 3 6 14 20 4 3 5 2 1 4 5 2 1 2 27 8 1 1 3 12 21 4 2 14 29 10 33 25 5 3 4 3 7 30 9 2 1 3 4 16 4 2 2 2 1 3 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 1 1 1 2 2 3 4 2 2 1 1 3 3 2 2 2 2 2 3 6 7 3 5 15 25 31 27 100 14 1 3 4 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1; 1HNMR: 88 88 dd 1H J 15 81 | 84 83 dd 1H J 13 82 | 84 83 s 1H | 73 72 t 1H J 81 | 44 43 m 4H | 14 13 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl | ir: 2 2 0 3 3 3 3 2 2 2 1 3 3 4 5 6 2 5 1 4 6 6 5 8 6 3 5 3 3 3 4 6 3 3 3 5 5 9 12 15 6 7 11 7 7 1 26 9 5 11 14 1 3 3 4 1 6 1 1 0 1 2 1 0 2 3 1 1 1 2 1 2 2 1 1 2 5 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 1 1 3 0 0 4 3 0 3 1 1 0 1 2 1 0 1 1 1 2 2 1 1 2 1 1 1 0 1 2 1 1 1 1 2 0 2 1 1 2 2 3 3 5 3 2 6 6 15 7 9 13 100 23 10 21 41 9 21 3 9 1 1 1 1 1 0 1 1 0 0 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 16 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 14 12 2 3 3 7 11 27 11 4 3 2 2 19 3 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; 1HNMR: 94 94 s 1H | 90 89 d 1H J 16 | 81 80 d 1H J 16 | 76 75 m 2H | 75 74 dd 1H J 75 84 | 69 69 s 2H | 67 66 d 1H J 79 | 40 40 dp 1H J 55 79 | 12 12 d 6H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2c(c(=O)n1-c1ccccc1)C(O)C[C@H](c1ccc(F)cc1)N2 | ir: 1 2 2 1 2 2 1 1 1 1 1 2 1 2 1 2 1 7 1 3 7 1 6 11 2 3 6 4 1 2 2 1 2 3 10 9 3 1 1 2 2 12 1 1 4 1 1 0 2 0 1 1 1 8 16 14 62 6 2 0 1 1 1 1 1 1 1 2 3 4 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 3 2 4 1 1 1 2 2 5 3 5 11 4 1 3 4 22 3 1 3 2 8 3 0 1 1 3 7 1 1 1 1 2 1 3 2 1 1 1 1 1 1 2 2 1 3 2 2 0 1 8 1 1 0 1 1 0 2 2 7 5 30 3 2 11 2 3 2 1 1 1 1 9 14 1 34 22 11 2 1 1 1 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 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 2 5 3 9 71 11 4 8 8 100 55 40 9 2 2 1 1 1 1 1 2 1 2 1 2 1 7 1 15 22 18 8 1 3 2 3 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 1 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 97 97 s 1H | 74 73 m 2H | 74 73 m 3H | 73 72 m 2H | 71 70 m 2H | 66 66 d 1H J 70 | 49 48 m 1H | 47 47 td 1H J 49 68 | 44 44 d 1H J 49 | 24 23 ddd 1H J 50 68 141 | 22 21 ddd 1H J 68 78 144 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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