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COC(=O)c1ccc(OC)c2[nH]c(-c3ccc(F)cc3)nc12 | ir: 8 8 15 14 33 16 12 7 3 5 10 3 1 6 12 3 3 6 8 4 8 18 19 5 22 74 67 19 8 11 13 9 20 73 100 8 21 5 5 2 3 10 20 8 5 6 5 1 3 9 11 7 19 31 64 61 21 9 11 1 4 10 5 2 5 11 29 4 6 18 4 2 5 8 8 7 7 6 3 2 6 10 3 1 6 7 7 11 7 5 2 3 6 5 5 4 7 5 20 20 6 7 3 4 7 6 1 3 6 4 1 3 10 9 0 4 11 7 11 12 16 14 1 6 7 3 4 8 8 3 9 40 5 3 2 5 26 20 0 6 7 8 53 31 31 29 12 13 10 24 27 8 10 26 10 7 6 8 57 7 4 1 15 12 5 1 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 1 4 5 2 1 4 5 2 2 4 5 2 1 4 5 2 2 5 5 2 2 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 3 5 4 1 3 6 3 0 3 6 3 0 3 6 3 1 3 6 3 1 4 5 3 1 4 5 2 1 4 5 2 2 4 5 2 2 4 5 2 2 5 5 2 2 5 4 2 2 5 4 2 3 6 4 2 3 5 4 2 3 5 4 2 4 8 5 5 12 13 36 37 25 19 7 4 4 7 4 3 4 6 3 2 4 5 3 2 4 5 3 3 6 7 5 9 32 27 23 8 9 9 6 4 5 5 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 79 79 m 4H | 73 73 m 2H | 70 69 d 1H J 90 | 41 41 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCOCc1c(OC)ccc2c1Sc1c(ccc(OC)c1C=O)N2C | ir: 6 10 14 14 3 17 14 24 17 22 30 11 11 20 35 17 12 18 23 12 14 11 11 14 10 14 15 10 7 14 13 7 12 14 18 15 11 9 9 7 13 24 10 8 16 18 15 9 11 18 13 19 46 95 100 47 40 34 35 26 43 33 23 0 24 52 23 41 31 45 62 25 59 47 34 28 23 22 8 9 9 9 8 8 9 9 6 8 10 10 11 16 22 20 19 8 13 13 9 9 11 10 6 10 14 10 10 24 19 14 21 21 18 13 6 11 14 14 10 17 23 10 8 10 15 14 16 25 29 9 6 9 10 6 5 9 8 6 6 15 28 8 19 37 18 8 16 21 8 14 28 22 49 31 14 19 13 8 57 38 35 17 10 11 7 5 6 8 7 4 6 9 6 4 6 8 6 4 6 8 6 4 7 9 6 5 7 8 5 4 7 8 5 5 7 8 5 6 8 8 5 5 8 8 5 5 8 7 5 5 8 7 5 6 8 7 5 6 8 7 4 6 9 6 4 6 9 6 4 6 9 6 4 6 9 6 4 7 9 6 5 7 8 5 5 7 8 5 5 7 8 5 5 7 8 5 5 8 8 5 5 8 8 5 6 9 8 6 6 12 12 4 7 11 10 13 13 15 10 6 11 21 12 23 55 33 45 93 82 7 12 10 8 9 9 9 7 8 8 6 8 7 6 6 7 7 6 6 7 7 6 5 7 7 6 6 7 7 5 6 7 7 5 6 7 7 5 6 7 7 5 6 7 7 5 6 8 6 5 6 8 6 5 6 8 6 5 6 8 6 5 6 8 6 5 7 7 6 5 7 7 6 5 7 7 6 5 7 7 6 5 7 7 5 6 7 7 5 6 7 7 5 6 7 7 5 6 7 6 5 6 8 6 5 6 8 6 5 6 8; 1HNMR: 74 73 d 1H J 82 | 72 71 d 1H J 84 | 70 69 d 1H J 84 | 68 68 d 1H J 82 | 47 47 d 5H J 46 | 39 39 s 3H | 38 38 s 3H | 37 36 t 2H J 47 | 36 36 s 3H | 36 35 t 2H J 47 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(OCc2cccc(-c3ccc(C(=O)O)c(Cl)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2 | ir: 1 0 1 1 1 2 3 2 1 1 1 4 4 3 1 1 2 4 4 3 12 8 100 7 4 2 3 1 1 2 1 4 1 2 2 1 1 1 1 0 2 1 1 1 1 3 5 7 4 2 1 0 1 1 1 10 1 1 0 1 1 1 1 1 1 2 7 4 6 2 2 2 1 3 1 1 8 7 8 9 7 2 1 1 2 1 2 1 4 1 3 1 1 1 3 2 1 1 1 2 2 1 0 1 2 2 2 1 2 3 2 1 1 1 0 2 7 3 2 2 2 1 1 2 2 1 1 1 1 1 1 1 2 3 1 1 2 1 1 2 10 3 10 6 3 13 2 1 1 1 2 7 3 2 8 4 1 1 1 2 10 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 0 2 2 2 3 7 3 8 26 9 2 1 1 1 1 1 1 4 41 8 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 81 | 77 77 dt 1H J 12 22 | 76 75 m 3H | 74 73 m 2H | 66 66 t 1H J 9 | 51 51 d 2H J 8 | 31 30 dt 1H J 60 82 | 29 28 ddd 1H J 8 61 139 | 27 26 ddd 1H J 9 61 139 | 24 24 s 2H | 24 23 dp 1H J 48 82 | 21 21 s 2H | 17 16 m 4H | 16 14 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C(=O)CC(O)C(C)(C)C | ir: 15 30 20 37 40 27 39 22 20 25 32 38 28 47 79 78 46 16 12 18 11 9 13 8 6 5 1 7 5 1 2 5 6 2 6 21 14 1 3 11 11 6 8 8 5 2 6 15 5 1 3 6 4 0 10 6 4 2 7 8 6 30 22 10 6 2 5 7 3 6 17 38 17 5 5 6 5 2 5 7 9 33 13 10 3 7 9 12 5 20 67 100 58 57 52 27 20 11 5 4 9 9 10 7 2 3 5 5 5 6 6 7 8 15 16 8 9 14 28 15 23 14 10 14 5 8 9 13 19 34 22 12 16 8 7 6 11 22 22 17 6 39 44 14 3 7 6 1 2 5 4 1 2 5 4 1 3 5 3 1 3 5 3 1 2 5 3 0 3 5 3 0 3 5 2 1 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 3 5 3 1 3 5 2 1 4 5 2 2 4 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 5 5 6 6 8 6 3 5 8 7 3 5 5 8 7 20 14 45 10 7 10 5 1 3 7 9 49 40 29 6 4 4 4 2 2 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 2 1 3 4 3 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 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 37 36 ddddt 1H J 16 31 62 82 98 | 35 35 d 1H J 64 | 28 27 dd 1H J 83 164 | 25 25 dd 1H J 82 165 | 11 11 s 8H | 10 10 d 9H J 16 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C1=C(N2CCCC2)CCC(C2CCC3(CC2)OCCO3)C1 | ir: 2 2 2 6 28 16 4 4 3 1 0 3 2 1 12 5 2 1 34 5 6 4 1 1 1 1 1 2 1 1 1 1 1 4 1 2 3 2 2 4 4 5 4 2 3 7 0 1 2 2 5 1 3 6 6 6 16 12 86 11 14 8 26 25 26 14 17 22 3 9 19 8 1 0 5 3 2 3 6 1 2 0 2 2 1 10 16 30 31 25 25 45 39 16 14 11 7 11 16 5 4 6 14 9 16 37 55 32 25 10 7 7 24 29 3 13 13 18 20 8 11 19 32 11 19 20 18 20 17 9 9 6 3 3 4 9 31 9 2 3 2 2 1 1 1 0 0 0 1 0 1 1 1 1 1 1 2 2 4 100 15 0 1 2 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 3 3 3 6 6 12 23 14 21 9 10 4 12 19 25 91 29 28 11 6 3 4 2 1 2 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 53 52 tdt 1H J 9 17 61 | 39 39 s 3H | 33 32 m 4H | 23 22 m 1H | 22 20 m 2H | 20 18 m 8H | 18 16 m 7H | 15 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N(C)Cc1cccc(Br)c1 | ir: 0 2 4 4 3 2 4 3 7 3 4 2 1 2 4 4 5 3 5 2 24 6 5 4 3 42 8 3 3 7 15 5 2 9 4 2 12 14 2 1 2 2 3 1 3 3 49 36 4 3 2 1 2 3 2 0 1 2 1 1 2 3 8 1 2 4 2 5 22 20 22 2 2 3 2 1 5 2 4 6 4 2 2 2 10 27 2 3 3 3 1 1 2 2 8 14 4 3 7 7 3 2 0 1 3 2 1 2 3 2 1 2 5 6 5 3 5 6 13 8 6 7 1 7 34 11 28 5 5 3 7 6 13 40 22 7 6 4 7 12 76 2 3 3 3 9 4 100 4 6 1 17 3 2 7 2 1 1 1 3 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 1 2 2 2 3 3 3 2 1 3 7 3 8 20 11 26 60 19 20 5 5 2 2 9 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 74 73 dd 2H J 25 57 | 73 72 m 2H | 45 45 d 2H J 7 | 29 29 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N[C@@H](Cc1cscn1)C(=O)O | ir: 43 38 28 27 15 27 28 14 27 13 21 22 16 8 7 11 10 15 14 26 14 11 7 18 11 3 3 6 7 3 3 10 11 4 9 9 12 4 5 6 5 2 5 8 7 3 21 9 7 3 8 21 50 7 5 14 17 11 8 10 5 1 5 8 6 3 17 19 77 7 10 7 11 7 7 9 9 18 63 11 3 7 5 4 27 65 83 54 15 4 11 6 0 4 11 23 23 16 18 18 2 11 16 19 33 40 14 12 17 22 21 68 31 15 14 7 11 15 23 24 22 20 33 11 16 13 11 12 5 23 23 26 25 51 52 20 13 31 35 14 13 11 12 17 9 8 13 7 12 61 26 14 3 7 6 2 3 7 4 1 3 6 4 0 3 6 4 0 3 7 3 0 4 6 3 0 3 6 3 0 4 6 2 1 4 6 2 1 4 6 2 1 4 5 2 1 4 5 2 2 5 4 1 2 5 4 1 2 6 4 1 2 5 4 1 3 6 4 1 3 6 3 1 3 6 3 0 3 6 3 0 3 6 3 0 4 6 3 1 4 5 3 1 4 5 2 1 4 5 2 2 5 5 2 2 5 4 2 2 5 6 2 3 5 5 3 3 6 8 5 16 13 9 9 8 40 10 4 16 18 26 34 13 71 62 69 37 94 100 90 27 8 7 6 4 32 9 3 6 5 4 3 4 5 6 4 5 7 6 23 37 22 30 21 20 10 7 5 7 5 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 3 1 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 3 5 3 2 3 5 3 1 3 5 3 1 3 5 3 1; 1HNMR: 91 90 s 1H | 88 87 d 1H J 16 | 77 77 d 1H J 93 | 72 72 dt 1H J 9 18 | 45 44 dt 1H J 61 93 | 33 33 ddd 1H J 9 62 148 | 31 30 ddd 1H J 7 60 148 | 19 19 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2CNCc3ccc(C)cc32)cc1OC | ir: 1 3 3 4 4 2 3 4 4 4 1 3 2 5 6 2 2 3 6 9 9 4 5 2 3 6 7 7 2 2 6 4 4 10 5 2 3 3 12 8 5 3 6 1 2 3 2 5 5 28 29 7 19 75 38 34 9 5 4 4 3 5 7 12 16 15 21 19 26 7 28 6 3 5 8 3 3 2 1 1 1 1 1 1 2 2 5 6 3 2 10 29 19 10 4 3 4 13 4 1 3 2 1 2 3 8 3 2 4 3 0 7 9 38 5 52 8 7 5 5 6 11 5 4 6 11 33 13 8 4 16 14 3 2 2 1 1 1 2 1 1 2 9 24 4 1 1 2 3 7 26 5 5 9 7 4 2 1 1 1 2 4 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 6 12 25 78 18 7 7 7 2 2 2 1 2 3 1 1 2 1 1 1 3 5 100 26 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 72 72 dt 1H J 9 78 | 71 71 d 1H J 25 | 70 70 m 1H | 69 68 m 2H | 68 67 dd 1H J 7 18 | 43 42 m 1H | 41 39 m 2H | 39 38 d 6H J 22 | 34 33 ddd 1H J 40 51 132 | 31 31 ddd 1H J 40 51 130 | 27 26 p 1H J 49 | 23 23 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC1c2c(ccc(C(C)=O)c2O)OC1CO | ir: 5 2 2 2 1 4 2 2 2 2 1 1 9 2 2 2 2 1 2 3 1 1 2 2 1 2 2 2 2 2 2 1 2 5 1 2 2 1 1 2 4 6 5 2 1 3 1 5 3 3 1 0 8 3 16 7 1 0 0 0 1 0 1 1 3 1 3 2 2 2 5 3 1 1 2 1 3 2 14 3 2 2 2 4 7 89 36 68 3 3 3 5 1 2 2 6 2 4 2 1 1 1 1 1 0 2 1 2 2 1 1 3 1 3 7 2 5 3 4 3 2 2 5 2 0 10 4 4 7 1 3 1 1 1 1 1 0 1 1 5 1 1 1 1 1 8 2 1 1 9 1 0 1 2 34 1 0 0 0 1 35 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 1 1 1 1 2 2 1 1 0 2 2 2 0 1 3 3 2 3 3 5 4 4 10 7 1 2 1 2 0 8 55 100 6 2 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 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; 1HNMR: 77 76 d 1H J 90 | 67 66 d 1H J 88 | 46 46 dt 1H J 31 64 | 41 40 t 1H J 61 | 40 39 ddd 1H J 31 60 119 | 37 37 ddd 1H J 32 61 121 | 34 33 dt 1H J 57 66 | 26 26 s 3H | 20 19 dtd 1H J 56 65 130 | 17 16 dtd 1H J 56 65 130 | 16 13 m 2H | 9 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1csc2c(Cl)nc(Cl)nc12 | ir: 1 2 4 3 1 3 5 4 6 8 5 2 3 6 4 3 2 3 4 2 2 4 5 2 2 3 4 2 2 3 3 2 2 3 3 3 4 14 76 8 2 7 4 0 2 5 3 0 2 5 3 0 2 5 5 3 7 21 21 1 3 7 8 1 3 5 2 1 3 4 2 1 3 4 2 2 5 5 2 1 4 4 2 2 4 8 4 1 3 3 1 2 4 3 1 2 4 3 1 2 5 3 1 5 10 20 3 3 7 5 1 6 10 3 1 5 7 3 2 4 5 3 1 3 18 22 8 3 4 3 3 8 18 15 2 3 3 3 3 9 29 100 1 6 5 2 3 36 24 1 98 42 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 4 3 2 2 4 3 1 2 4 3 2 6 9 4 4 12 6 3 3 7 18 12 3 4 6 3 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4; 1HNMR: 72 72 s 1H | 34 33 m 1H | 14 14 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 | ir: 1 1 1 2 1 2 1 1 1 2 1 1 2 2 2 3 2 1 2 2 4 100 65 20 2 1 0 2 2 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 0 1 1 0 1 8 6 48 2 1 1 1 0 0 0 1 0 0 1 0 1 5 1 1 0 0 1 9 5 3 3 8 3 1 0 0 1 1 0 5 2 1 1 2 5 0 1 1 0 4 8 8 7 5 2 1 1 0 0 0 1 1 1 0 0 1 2 14 3 3 1 0 1 1 1 2 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 15 8 2 4 3 1 1 1 3 3 3 2 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 1 1 1 1 3 32 21 4 1 1 1 1 1 1 3 56 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 m 2H | 77 76 m 2H | 76 75 m 2H | 74 74 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2[nH]c3cc(Cl)cc(Cl)c3c(=O)c2C(=O)N1Nc1ccccc1 | ir: 1 1 1 3 3 21 13 6 2 2 2 1 2 11 8 3 2 5 3 2 1 1 3 3 1 1 0 4 7 13 7 5 7 4 3 0 2 7 37 44 31 26 7 8 6 1 2 2 1 0 1 2 6 14 24 5 5 1 1 1 1 0 1 4 3 31 47 7 2 6 1 0 3 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 4 12 1 1 2 1 0 1 1 10 2 2 11 11 2 2 1 17 1 1 0 0 0 0 0 1 0 2 2 4 3 1 2 2 4 100 22 22 3 21 1 1 8 1 2 1 2 0 0 3 20 3 1 1 4 40 9 4 2 1 2 3 8 27 5 2 1 1 11 32 2 1 1 1 1 0 1 0 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 1 1 3 7 14 32 29 4 2 1 2 3 1 1 1 1 1 0 1 1 1 2 1 2 1 1 6 9 7 67 25 15 34 6 12 2 1 1 2 1 0 1 1 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 87 87 s 1H | 76 75 d 1H J 22 | 74 74 d 1H J 22 | 73 72 m 2H | 70 70 m 2H | 68 68 tt 1H J 12 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)c2ccccn2)cc1Cl | ir: 1 1 2 2 4 2 1 1 1 1 1 2 1 1 5 4 2 4 1 2 6 3 6 2 3 3 6 3 9 7 6 7 2 3 9 10 9 12 12 51 31 4 4 21 100 13 9 3 2 1 1 1 4 11 20 8 5 2 1 0 6 2 2 8 4 4 3 5 5 3 5 3 1 0 1 1 1 1 3 3 1 1 2 2 2 2 1 1 1 2 1 1 0 1 1 2 1 5 5 5 2 1 1 1 5 2 1 1 0 0 0 0 0 1 1 1 2 3 5 7 10 2 1 2 2 4 1 1 1 23 4 7 4 3 4 4 15 6 9 29 5 1 1 3 58 4 2 1 4 14 7 2 7 19 97 8 6 12 10 1 26 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 2 3 2 17 18 19 4 3 1 1 1 1 1 1 1 0 0 0 1 0 1 1 1 2 2 4 4 10 20 21 11 3 3 1 1 1 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 88 87 dd 1H J 17 42 | 86 86 dd 1H J 17 41 | 81 80 m 2H | 79 79 td 1H J 17 73 | 79 78 td 1H J 18 75 | 75 74 m 2H | 74 73 m 2H | 72 71 ddt 1H J 9 21 86 | 69 68 d 1H J 87 | 54 54 d 2H J 7 | 48 48 dt 2H J 8 55 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(S(=O)(=O)N(CC(C)C)c2ccc(C)cc2C)cc1 | ir: 4 3 5 7 3 2 8 4 2 6 7 3 3 3 6 6 5 12 7 4 4 5 7 12 13 12 5 1 1 3 4 2 1 3 3 2 1 4 3 1 2 3 3 0 2 5 3 1 2 4 3 1 4 7 8 27 41 7 3 0 2 5 2 1 3 6 10 24 9 19 6 0 7 12 2 2 6 6 2 1 4 7 4 100 41 25 23 22 18 13 7 4 4 3 1 2 3 4 5 15 13 7 2 2 3 3 1 2 5 5 3 3 4 2 1 3 4 4 5 11 16 3 2 4 6 22 35 8 5 2 1 4 4 1 1 3 3 1 3 5 6 31 27 8 9 7 3 2 4 14 12 5 4 5 3 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 3 2 1 2 4 3 2 4 5 5 10 11 7 24 46 13 11 7 2 5 5 3 2 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3; 1HNMR: 80 80 m 2H | 79 78 m 2H | 71 70 m 1H | 70 69 d 1H J 81 | 69 69 d 1H J 20 | 35 35 d 2H J 57 | 26 26 s 3H | 24 23 m 2H | 23 22 s 3H | 21 20 m 1H | 10 9 d 6H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(Cc1ccccc1F)c1ccncc1 | ir: 0 0 0 0 0 0 1 1 1 1 0 0 1 2 1 0 1 13 2 1 2 1 0 1 0 0 0 0 0 0 1 0 1 7 3 1 0 1 1 1 5 3 100 0 4 1 0 2 1 1 1 0 1 4 5 13 3 4 10 4 12 4 2 9 1 0 2 3 5 4 4 13 13 3 5 6 18 4 6 1 10 1 1 1 8 2 1 0 3 22 3 1 1 1 1 1 2 2 0 1 1 1 0 0 1 1 1 1 0 1 0 14 1 0 3 1 1 8 3 1 1 1 2 2 8 8 1 2 3 3 2 12 14 5 6 3 1 16 1 2 1 3 2 1 1 2 1 4 21 2 1 0 0 1 0 0 0 1 1 3 19 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 1 1 3 1 11 11 13 10 5 1 1 1 2 1 1 1 1 1 2 7 7 9 5 4 5 2 3 35 87 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 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; 1HNMR: 86 86 m 2H | 73 72 m 4H | 73 72 m 1H | 71 71 ddd 1H J 16 76 92 | 44 43 tt 1H J 60 68 | 32 31 dddd 1H J 9 37 71 159 | 30 29 dddd 1H J 8 35 69 159 | 19 19 d 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1[nH]ncc1-c1cc2c(s1)C(=O)NC1(CCCCC1F)N2C | ir: 0 3 2 1 1 4 7 4 2 4 7 4 5 4 5 2 1 2 3 3 1 2 3 4 3 3 18 2 8 19 15 1 5 5 4 4 11 49 3 2 2 6 8 19 3 4 6 8 17 10 6 2 3 9 2 2 2 10 2 0 2 3 8 6 3 3 3 1 3 5 3 1 2 3 1 1 2 2 2 2 6 3 3 6 7 11 8 3 3 2 3 3 4 14 4 2 4 2 1 2 5 3 1 2 9 10 3 4 5 4 2 8 16 27 2 12 11 4 1 3 4 4 4 5 11 5 1 4 4 5 1 2 3 2 9 6 4 1 2 4 12 12 2 12 3 2 1 2 2 1 1 5 6 17 8 34 14 6 2 3 2 0 1 2 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 3 5 1 3 3 2 2 4 3 6 5 9 9 5 3 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 2 2 3 2 3 2 8 21 42 100 13 43 11 5 5 1 1 3 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 80 79 s 1H | 75 74 d 1H J 35 | 66 66 s 1H | 43 42 t 1H J 47 | 42 41 m 1H | 29 29 s 3H | 24 24 s 3H | 22 20 m 2H | 19 15 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(N)c(-c2ccc(Cl)cc2Cl)c(C(=O)O)n1 | ir: 11 9 4 7 7 19 19 7 10 9 4 11 17 12 38 10 18 13 13 14 47 44 18 12 7 14 12 5 3 7 5 4 4 4 9 3 4 2 4 2 2 2 2 1 3 3 2 1 3 4 3 5 31 22 22 74 70 72 30 8 17 9 5 4 5 3 8 22 4 4 4 4 3 3 5 3 10 12 26 8 5 5 7 2 4 8 4 3 2 2 1 1 3 4 5 14 4 4 2 1 14 22 3 1 1 1 1 1 2 2 1 9 1 2 1 1 2 1 5 5 6 6 4 3 17 18 3 2 2 2 2 2 2 2 1 1 3 2 1 5 6 2 18 10 11 20 65 50 34 13 11 91 100 61 74 3 5 6 2 2 6 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 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 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 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 40 45 5 5 3 1 2 2 1 1 15 9 1 1 2 3 3 1 6 47 31 8 4 2 2 1 3 2 1 0 6 48 71 14 1 1 2 1 1 1 1 1 0 1 1 1 1 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 0 0 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 0 0 0 0 0 0; 1HNMR: 76 76 d 1H J 21 | 75 74 dd 1H J 21 85 | 74 73 d 1H J 84 | 62 62 s 2H | 61 61 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN(CC(C)C)S(=O)(=O)c2cc(F)c(F)cc2F)c(OC)c1 | ir: 1 2 2 4 1 2 2 4 5 6 13 5 2 1 1 2 1 1 1 1 2 4 2 1 3 1 1 0 1 0 0 0 1 1 1 4 3 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 3 4 7 6 5 4 2 1 2 4 1 2 7 21 15 13 4 8 2 3 3 6 7 7 3 4 5 2 4 8 11 4 7 4 14 20 13 2 2 3 9 2 0 1 1 1 1 2 3 2 1 2 2 2 2 1 2 1 2 1 2 1 0 1 1 1 1 1 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 1 1 0 0 1 1 3 6 1 1 1 8 11 5 7 4 1 1 0 0 0 11 1 17 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 2 1 2 2 6 8 100 12 4 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 dt 1H J 43 122 | 73 72 td 1H J 43 121 | 72 71 dt 1H J 8 88 | 66 65 dd 1H J 23 87 | 65 64 d 1H J 23 | 46 45 d 2H J 7 | 38 38 d 6H J 33 | 32 32 d 2H J 55 | 20 19 pt 1H J 56 70 | 9 8 d 6H J 70 | 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]1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21 | ir: 47 25 13 10 18 17 11 12 27 68 12 15 7 11 11 7 3 8 7 5 3 5 11 8 15 13 28 19 89 54 52 11 4 8 8 2 3 6 7 2 5 8 4 3 3 4 3 8 7 7 10 13 13 6 11 21 11 6 4 11 9 6 6 5 9 2 10 20 12 16 99 78 15 12 2 0 4 5 2 3 4 5 2 5 17 69 39 13 12 10 1 1 15 38 5 2 9 22 22 6 5 3 2 4 8 3 1 4 5 5 11 12 12 8 5 6 3 7 5 14 9 6 5 6 6 6 4 7 7 19 14 15 7 3 1 4 3 2 3 2 6 20 24 11 26 100 22 12 11 50 14 14 8 6 7 3 3 3 3 4 3 0 16 3 2 2 2 3 2 2 2 4 2 1 2 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 4 4 3 4 5 3 4 5 4 6 4 7 10 29 27 8 13 87 15 8 5 2 3 4 2 1 3 4 3 4 5 4 2 2 3 3 4 3 7 13 7 35 62 13 9 4 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 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; 1HNMR: 72 72 dd 1H J 7 84 | 70 70 dd 1H J 22 84 | 69 68 dt 1H J 9 20 | 60 60 d 1H J 86 | 48 47 m 1H | 28 27 m 2H | 22 21 m 1H | 20 18 m 4H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNCC1CCN(Cc2ccccc2)CC1 | ir: 1 3 3 1 1 2 4 3 2 1 10 5 3 1 2 2 1 1 2 1 1 2 2 4 1 2 1 2 4 7 10 9 5 3 3 3 3 9 9 100 43 20 25 20 17 6 5 7 8 5 3 0 7 8 6 2 3 4 6 12 15 6 3 4 19 6 14 8 7 12 6 5 3 12 11 13 4 7 8 13 30 6 2 1 5 5 5 5 4 4 2 2 2 4 1 3 2 4 5 5 4 6 1 2 3 4 8 25 11 22 11 10 11 27 22 21 22 13 6 3 3 3 3 4 5 8 12 8 4 6 3 5 13 28 15 16 14 4 3 3 2 2 7 8 14 3 2 1 1 1 2 2 6 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 2 2 2 2 2 3 3 5 11 19 11 34 35 23 10 4 2 2 2 1 2 1 1 1 1 2 2 2 3 7 17 46 59 24 7 2 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 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: 73 72 m 5H | 35 35 d 2H J 7 | 28 28 qd 2H J 43 58 | 27 27 ddd 2H J 55 81 115 | 27 25 m 5H | 19 18 ddt 2H J 55 82 130 | 17 16 m 1H | 16 15 m 2H | 12 11 t 3H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCS(=O)(=O)c1cc(OC)c(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)nn1 | ir: 11 6 8 14 10 3 4 3 4 4 3 2 4 5 34 9 6 1 1 2 2 1 1 2 2 1 1 2 3 6 33 5 3 1 3 24 4 3 6 1 3 4 5 4 3 2 2 4 10 8 26 9 7 7 13 13 8 13 8 5 3 2 3 6 14 16 49 9 15 29 17 7 2 0 3 3 1 1 2 3 1 1 4 10 7 9 30 6 13 3 8 14 9 3 3 8 29 7 16 62 13 2 2 2 3 3 13 21 26 8 3 3 2 12 3 3 2 19 7 7 10 4 6 3 3 5 5 6 5 4 4 4 9 21 3 2 2 1 2 2 2 1 3 23 4 3 3 13 3 2 2 2 1 2 2 1 2 15 27 2 1 2 2 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 3 2 2 1 2 6 7 4 2 2 3 3 3 22 18 7 10 23 21 5 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 0 3 100 6 3 2 1 1 2 2 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 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; 1HNMR: 92 91 s 1H | 78 78 s 1H | 73 72 dd 2H J 10 21 | 72 72 t 1H J 21 | 45 45 t 2H J 9 | 39 39 s 3H | 35 34 q 2H J 95 | 15 14 t 3H J 95 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1cccc2c1ccn2C1C=CCCC1 | ir: 1 1 1 1 0 1 1 1 1 1 2 4 4 3 2 4 11 7 1 1 1 2 2 1 1 7 3 3 25 68 15 9 1 3 3 41 45 65 100 3 3 2 2 1 3 8 76 90 5 1 5 1 2 2 2 5 5 3 4 6 6 14 7 2 5 2 1 4 2 1 1 1 2 1 3 3 4 3 3 5 1 1 3 2 1 1 1 1 1 1 1 3 2 2 2 2 3 8 22 6 0 5 20 20 22 21 25 11 7 16 5 6 9 9 7 7 13 7 10 29 9 8 30 6 6 2 3 3 6 5 3 15 13 2 2 2 3 21 7 3 17 79 16 6 3 3 2 2 2 2 15 15 2 3 19 13 8 2 16 7 2 33 1 3 1 0 1 2 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 9 4 2 4 3 4 4 4 4 1 3 3 5 9 19 30 34 67 55 22 29 45 17 4 4 2 2 2 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 m 1H | 77 76 m 1H | 74 73 dd 1H J 66 73 | 73 72 dd 1H J 7 51 | 70 70 d 1H J 51 | 57 56 dtdt 1H J 9 18 40 75 | 56 55 ddp 1H J 9 50 78 | 44 43 dtdq 1H J 9 18 36 46 | 23 21 m 4H | 19 18 m 2H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncc(Cl)c(-c2cc(CCN3CCOCC3)c(Cc3ccc(F)cc3)s2)n1 | ir: 3 3 2 2 2 3 4 4 7 4 3 2 7 3 5 2 1 1 2 2 1 2 4 9 3 14 17 5 2 2 3 5 3 2 11 3 2 5 8 8 6 6 3 4 3 11 6 2 5 27 100 29 15 38 36 60 24 7 8 10 6 8 11 4 5 3 2 1 3 2 5 3 30 12 3 2 2 4 2 33 32 4 6 4 29 6 36 8 1 1 3 7 5 27 4 6 6 38 9 11 7 8 7 7 8 5 3 2 0 4 44 19 5 4 6 4 6 9 3 4 2 3 6 9 18 9 12 5 5 3 6 3 1 2 3 4 5 7 17 33 6 17 39 7 53 33 13 13 8 6 4 3 9 4 6 45 8 3 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 2 3 3 2 2 3 4 4 4 21 16 35 38 13 3 3 7 6 3 3 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 83 83 s 1H | 73 72 m 3H | 71 70 m 2H | 41 40 d 2H J 9 | 36 36 m 4H | 28 28 m 4H | 26 26 s 2H | 26 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C2CC[C@@]1(C)C(=O)CC2=O | ir: 1 1 2 5 2 1 0 2 1 7 9 2 2 6 5 1 1 1 1 1 19 20 4 1 7 20 2 2 2 2 1 2 1 0 1 2 7 1 1 1 1 0 1 6 3 2 2 4 3 1 2 2 4 2 24 9 8 11 2 6 13 1 1 1 11 2 3 4 2 4 3 1 1 1 1 0 12 5 1 2 1 1 1 1 1 1 2 4 6 2 9 4 1 3 2 1 4 4 10 4 1 1 1 2 2 1 2 1 3 6 10 5 0 3 3 3 15 5 12 22 13 26 26 10 8 7 3 1 1 2 2 4 6 3 7 3 1 2 2 0 0 7 60 21 8 9 48 100 18 5 3 2 3 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 2 4 5 10 9 3 3 4 9 9 5 36 13 4 3 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 36 35 d 1H J 170 | 35 34 d 1H J 170 | 29 28 dddt 1H J 14 29 59 73 | 20 18 m 2H | 18 16 m 2H | 11 10 m 6H | 10 10 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCCN1C(=O)[C@@H](N)c2ccccc2-c2ccccc21 | ir: 4 4 3 3 4 3 3 4 3 3 4 6 3 4 3 3 3 3 4 3 3 3 3 2 4 4 4 3 5 3 3 3 3 2 2 6 20 30 6 3 4 6 39 17 5 6 3 2 3 3 5 10 9 4 5 2 7 6 9 6 3 5 3 3 10 21 52 24 12 5 4 2 16 42 14 8 8 4 13 8 4 2 5 5 7 3 3 3 4 14 14 5 2 3 3 4 3 2 4 3 2 2 3 4 3 3 2 4 5 3 5 4 4 4 3 3 3 4 5 4 6 15 10 6 3 5 14 6 4 5 4 8 33 13 8 10 12 9 6 3 2 6 5 3 3 2 2 6 26 50 8 0 2 4 3 6 2 4 8 4 2 3 3 2 2 3 2 2 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 2 3 2 2 3 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 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 3 3 2 3 3 3 3 3 4 3 2 3 4 4 3 3 6 7 6 12 9 15 5 3 4 3 3 3 3 2 3 6 4 5 5 33 9 9 5 4 3 9 100 67 6 2 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 78 78 ddd 2H J 14 58 79 | 75 73 m 6H | 51 51 m 1H | 41 40 hept 2H J 65 | 37 36 t 2H J 62 | 35 34 q 2H J 62 | 30 30 d 2H J 71 | 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(S(=O)(=O)Nc2cc(Br)cnc2Cl)cc1 | ir: 3 2 2 2 2 3 4 4 4 7 6 8 7 10 9 5 1 5 7 9 8 6 12 18 6 3 3 3 1 4 6 3 6 11 18 15 5 5 8 6 5 12 6 2 4 4 2 3 5 6 8 4 6 4 76 9 3 2 3 1 7 6 6 4 7 1 2 3 8 7 2 1 1 2 1 1 1 1 2 1 3 2 2 17 15 14 8 3 5 10 1 1 2 3 2 1 3 2 5 2 2 2 1 3 3 6 9 11 5 3 1 1 1 1 2 1 2 3 8 18 7 42 17 7 14 6 5 20 9 6 1 2 2 1 0 1 1 1 1 1 1 1 1 1 1 2 10 47 6 5 3 1 4 23 3 2 1 0 8 2 2 9 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 1 1 2 2 1 2 3 12 100 9 6 4 2 1 2 2 1 2 1 1 1 1 1 1 0 1 1 1 1 2 2 1 3 16 33 44 60 6 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 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: 99 99 s 1H | 84 84 d 1H J 18 | 79 79 d 1H J 16 | 76 76 m 2H | 71 70 m 2H | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](C)Nc1nc2ccc(CC#N)cc2s1 | ir: 2 6 2 2 4 7 1 3 5 8 6 12 23 41 31 23 15 18 13 11 16 6 2 9 3 4 5 3 0 2 3 4 2 2 1 4 2 2 3 2 1 0 1 3 2 2 2 2 1 1 3 3 5 21 54 6 3 5 2 1 6 2 1 1 1 2 4 13 12 2 2 1 1 1 2 1 1 1 3 1 3 11 3 3 0 1 5 5 1 1 1 1 0 1 1 2 0 8 0 1 1 3 2 2 2 1 4 4 2 6 16 9 1 4 2 6 29 9 4 5 2 6 15 9 4 4 6 3 2 6 2 1 7 1 1 1 0 0 1 0 1 1 2 19 18 42 31 23 13 10 51 8 11 3 2 0 1 2 1 0 1 6 1 0 0 1 1 1 0 0 0 0 0 1 0 0 1 1 0 72 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 1 0 0 0 1 1 0 1 1 0 0 0 0 0 0 1 0 1 1 1 1 1 3 1 2 3 3 3 1 1 3 1 1 2 4 18 16 4 14 19 19 1 2 2 1 1 1 2 0 1 1 2 1 0 1 2 1 1 2 6 4 5 10 21 96 100 43 9 4 5 2 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 dt 1H J 7 21 | 76 76 d 1H J 75 | 74 74 ddt 1H J 8 19 74 | 55 54 d 1H J 70 | 39 38 t 2H J 9 | 38 37 m 1H | 17 16 dqd 1H J 45 72 128 | 15 14 dqd 1H J 45 72 128 | 12 12 d 3H J 60 | 10 9 td 3H J 16 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C#N)ccc2c1CCOC2CN1CCN(C(=O)OC(C)(C)C)CC1 | ir: 3 3 6 10 16 28 23 7 12 19 46 38 5 19 7 6 3 3 4 7 16 9 36 2 9 10 3 1 2 10 18 5 3 10 49 2 2 3 3 1 6 10 6 3 3 5 9 6 2 10 4 6 3 10 22 21 27 12 5 16 4 28 5 7 6 13 10 2 3 4 7 0 3 4 4 2 4 11 33 100 17 27 2 7 15 5 5 2 2 2 2 1 4 6 12 22 16 42 16 8 22 10 9 12 8 2 1 2 4 3 1 6 18 13 10 6 39 19 45 32 13 25 25 29 25 6 20 10 11 7 10 9 7 9 5 5 7 9 7 7 10 11 9 3 4 1 1 4 4 1 5 53 10 4 2 1 1 2 5 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 22 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 3 3 5 5 10 3 4 6 7 6 6 5 5 8 7 5 19 92 24 15 43 7 13 6 2 1 2 2 1 2 2 1 1 2 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 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 75 75 d 1H J 84 | 71 70 m 1H | 49 48 m 1H | 40 40 ddd 1H J 42 60 105 | 39 38 ddd 1H J 42 61 110 | 39 39 s 3H | 34 33 t 4H J 45 | 32 31 dd 1H J 40 121 | 30 28 m 8H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-c2nc[nH]c2C)cc1)c1ccccc1 | ir: 2 1 2 3 2 1 2 1 2 1 2 1 2 3 2 2 1 1 1 1 1 1 2 1 3 6 10 3 5 1 2 2 2 7 12 2 3 1 2 8 6 19 6 2 2 3 2 1 1 2 1 12 2 1 3 2 7 6 2 6 3 2 5 10 4 2 5 8 9 2 2 1 1 1 4 2 1 1 1 1 0 0 1 3 4 2 2 1 1 1 2 1 1 2 2 5 3 4 4 1 2 1 1 3 4 1 1 4 1 1 2 6 2 1 2 4 3 2 3 2 3 3 2 2 1 1 2 5 2 1 3 7 4 4 2 9 2 1 20 1 0 1 4 1 5 6 13 5 1 1 1 1 2 10 3 2 2 4 1 0 1 1 1 0 6 2 3 0 0 2 3 1 1 1 0 16 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 1 1 2 1 1 0 1 1 1 1 1 1 2 3 1 6 8 7 11 25 14 27 12 1 2 2 1 1 1 3 14 8 2 1 1 1 1 2 0 1 4 2 2 7 100 1 3 2 0 1 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 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; 1HNMR: 82 81 d 1H J 21 | 79 79 dd 1H J 22 84 | 78 78 d 1H J 84 | 78 77 d 1H J 59 | 77 76 m 2H | 76 75 m 3H | 74 74 m 3H | 74 73 m 1H | 71 70 m 2H | 39 39 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCSc1nc(-c2ccc(Cl)cc2Cl)cc2nc(CN3CCN(C)CC3)cn12 | ir: 3 7 54 8 4 5 5 5 4 4 4 2 2 2 2 10 5 2 2 3 2 5 8 12 14 13 22 3 4 5 2 2 2 2 3 2 2 2 4 2 2 2 6 2 6 8 2 2 9 12 5 4 14 18 30 19 39 33 4 10 8 6 13 14 20 93 15 19 10 9 13 20 19 14 30 14 7 10 2 28 60 13 10 24 26 12 25 9 2 4 4 3 1 3 4 5 4 16 16 25 10 4 10 2 2 4 3 3 29 6 63 5 0 3 4 8 2 5 7 27 12 4 3 5 5 4 34 58 100 5 17 16 9 6 18 20 5 2 3 3 85 15 4 2 5 12 27 9 22 8 5 2 3 4 15 10 3 3 2 7 3 1 4 29 1 4 2 0 2 2 1 0 2 2 2 0 2 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 2 2 4 10 4 1 2 5 4 2 4 23 11 15 38 66 54 53 56 44 5 8 3 2 2 2 2 2 1 4 2 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1; 1HNMR: 77 76 s 1H | 76 76 m 2H | 76 75 d 1H J 21 | 74 74 dd 1H J 21 80 | 38 38 d 2H J 7 | 31 31 q 2H J 55 | 28 27 m 4H | 26 26 m 4H | 24 23 s 2H | 13 13 t 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N(C(=O)CCCCCC(=O)O)c1ccccc1 | ir: 1 1 2 1 1 1 1 1 1 1 1 2 1 3 2 1 2 3 3 2 4 4 11 10 3 2 1 1 1 1 2 2 2 4 2 1 1 1 1 1 4 6 2 2 2 1 1 1 1 2 1 1 0 1 1 0 1 1 1 0 0 0 1 0 0 1 1 0 1 1 1 0 1 1 1 1 2 4 7 14 3 3 1 1 0 0 2 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 3 2 1 1 1 1 1 1 2 2 1 1 1 2 3 1 1 2 1 2 3 6 1 14 5 3 9 4 1 1 2 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 3 1 7 2 2 1 2 1 1 6 8 15 100 4 5 3 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 100 99 s 1H | 73 72 m 4H | 72 72 m 1H | 43 42 hept 1H J 72 | 24 24 t 2H J 80 | 23 23 t 2H J 89 | 17 16 m 4H | 15 14 m 2H | 13 13 d 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](NC(=O)[C@H](N)CC(C)(C)C)C(=O)NCc1cc(Cl)ccc1-n1cnnn1 | ir: 2 14 26 13 25 19 23 11 4 13 23 14 4 21 24 10 2 17 23 9 4 20 21 8 5 25 19 14 13 21 17 7 9 25 21 10 13 30 22 17 38 63 46 11 14 51 37 13 16 23 14 5 13 23 46 18 16 27 18 7 20 31 21 50 33 32 18 27 20 29 11 4 18 23 9 4 32 36 17 28 29 44 21 6 17 19 6 6 32 28 5 6 17 15 8 10 19 16 6 9 19 13 2 9 20 13 2 12 24 27 6 11 56 20 5 17 45 15 8 26 32 15 12 17 27 14 8 22 23 15 13 25 100 95 45 27 35 13 12 18 19 29 50 32 37 23 57 69 24 13 17 26 21 9 15 19 15 3 8 20 12 3 9 20 12 1 9 20 11 0 11 21 10 0 11 20 10 1 11 19 9 2 12 19 9 3 13 18 7 3 14 17 7 4 14 16 6 5 15 15 5 6 16 14 5 7 16 14 4 7 17 13 3 8 18 12 3 8 18 12 2 9 19 11 1 10 19 11 1 11 19 10 2 11 18 9 2 12 18 9 3 12 17 8 4 13 16 7 5 13 16 7 5 14 15 6 6 15 15 6 7 16 14 5 7 17 13 5 9 19 13 7 10 18 18 7 12 24 14 4 12 30 23 18 21 25 25 31 19 20 12 5 15 19 10 4 13 18 10 9 18 32 56 19 29 21 17 17 45 87 67 50 86 34 20 20 21 17 6 7 15 13 6 8 16 13 5 8 16 12 4 9 16 12 3 9 17 11 3 10 18 10 3 10 17 10 3 11 17 9 4 11 16 9 4 12 16 8 5 12 15 8 5 13 14 7 6 13 14 7 6 14 13 6 7 14 13 6 8 15 12 5 8 15 12 5 9 15 11 5 9 16 11 4 10 17 10 4 10 17; 1HNMR: 92 92 s 1H | 79 78 d 1H J 90 | 76 75 m 2H | 74 73 m 2H | 48 47 m 2H | 46 46 d 2H J 51 | 42 41 dddd 1H J 15 32 64 104 | 37 36 p 1H J 51 | 19 18 dqd 1H J 49 70 142 | 18 17 dd 1H J 52 149 | 16 15 m 2H | 10 9 td 3H J 15 72 | 9 8 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCC(Oc2cccc(C#N)n2)CC1 | ir: 7 5 10 4 5 7 6 5 3 5 6 5 4 5 5 4 3 5 5 4 4 6 5 4 3 5 7 10 7 7 7 4 9 8 7 3 4 5 5 3 4 6 5 3 6 16 90 5 14 22 6 13 7 3 4 5 6 4 5 5 5 5 5 7 4 7 11 5 6 5 4 4 5 5 4 7 7 6 9 19 22 16 6 6 5 7 8 6 7 6 6 4 5 5 4 5 11 7 7 7 7 5 4 5 6 6 5 6 7 5 4 5 5 7 6 5 6 6 6 5 5 5 5 4 4 6 7 5 7 7 8 9 6 11 10 15 10 100 29 12 9 5 4 7 25 7 3 5 5 5 5 2 9 22 22 14 32 0 4 9 5 1 4 7 5 2 4 7 4 2 4 6 4 2 4 6 4 2 4 6 4 3 5 6 4 3 5 5 4 3 5 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 6 5 4 5 5 5 6 7 9 23 15 26 19 10 4 6 7 4 3 4 5 4 3 5 5 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5; 1HNMR: 77 76 dd 1H J 62 71 | 74 74 dd 1H J 12 63 | 69 68 dd 1H J 11 71 | 50 49 p 1H J 48 | 29 28 ddd 2H J 60 86 119 | 27 26 ddd 2H J 59 86 119 | 23 23 s 2H | 22 21 dddd 2H J 49 60 88 128 | 20 19 dddd 2H J 49 60 88 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)c1cc(C2CC2)[nH]n1 | ir: 8 9 5 7 8 4 4 7 11 7 2 8 13 8 9 8 5 6 5 7 5 5 3 5 4 5 5 9 5 4 5 5 27 67 16 9 14 29 25 13 7 17 5 5 9 7 11 10 28 77 80 45 30 8 7 9 8 4 7 7 5 5 4 4 3 4 5 11 12 25 28 84 46 50 20 8 5 2 5 6 3 4 7 8 38 14 20 7 12 6 5 7 80 100 14 6 0 3 8 5 1 3 6 6 5 8 10 21 87 58 35 12 11 9 9 18 8 10 7 5 2 3 4 6 6 8 6 3 3 4 4 3 3 4 5 3 2 4 5 6 6 5 4 4 4 5 9 5 9 11 12 7 5 7 5 3 6 41 41 10 6 6 5 20 19 13 5 2 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 4 4 2 2 4 3 2 3 4 3 3 3 4 3 3 3 4 3 2 3 4 3 2 4 7 11 8 23 8 7 10 12 14 12 22 31 12 16 7 6 8 6 4 5 6 4 7 6 8 3 4 4 5 4 4 11 14 10 39 38 60 18 18 6 7 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 69 69 s 1H | 58 58 m 1H | 19 18 m 1H | 12 11 m 3H | 10 9 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C2C3=C(COCC3=O)Nc3c2c(=O)on3C)cc1Br | ir: 6 5 2 5 5 28 10 5 3 5 4 8 10 3 7 5 3 6 4 3 8 11 8 4 4 3 2 4 3 3 3 8 5 7 5 4 3 3 2 4 3 3 3 4 4 2 3 5 3 3 3 6 4 5 7 7 4 2 3 3 3 3 3 4 4 3 4 11 8 5 4 5 3 3 9 4 4 3 4 3 3 3 5 3 3 2 4 3 3 3 4 5 6 9 6 4 10 9 18 4 3 3 3 3 6 7 3 3 3 3 3 5 14 15 6 4 4 4 6 15 6 4 6 5 4 7 6 6 8 7 3 3 3 3 6 5 3 3 3 8 5 29 3 3 3 3 3 3 3 9 4 3 6 13 9 27 15 39 16 0 3 5 5 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 4 4 4 3 3 3 3 4 3 3 4 5 4 4 5 14 4 8 17 10 6 5 3 4 3 3 3 3 3 3 3 3 3 3 3 3 5 4 4 4 6 7 100 53 11 7 5 2 3 3 5 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 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 88 88 s 1H | 76 75 m 1H | 72 72 dq 1H J 10 81 | 72 71 ddd 1H J 6 21 81 | 47 45 m 6H | 31 30 s 3H | 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. |
O=S(=O)(NCCCCO)c1ccc(-c2ccc(F)cc2F)cc1OC(F)(F)F | ir: 12 12 3 4 8 11 6 9 4 8 9 12 10 3 10 3 3 3 4 13 5 3 2 3 2 1 2 3 2 2 1 2 1 2 3 1 4 8 3 5 7 9 5 4 5 8 3 5 2 4 4 9 14 6 40 36 16 3 4 13 4 3 7 4 7 7 31 29 21 12 11 15 10 4 4 3 2 1 3 4 2 1 11 51 27 25 40 8 6 49 40 12 13 8 18 50 41 10 49 23 16 28 16 35 41 35 51 36 12 12 3 10 4 4 0 3 4 3 1 4 9 5 6 2 2 3 3 2 4 2 9 2 2 2 2 1 1 1 1 4 6 5 8 1 1 2 5 9 4 2 4 5 12 4 9 2 1 1 1 2 1 1 1 10 2 0 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 0 0 0 0 0 0 1 0 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 3 2 3 4 1 3 5 5 4 1 2 5 6 3 9 12 25 60 48 6 6 10 18 15 50 100 43 21 7 9 3 2 3 4 2 1 6 12 24 25 4 4 3 2 2 3 1 2 2 3 1 2 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 79 79 d 1H J 90 | 77 76 dt 1H J 51 81 | 75 75 t 1H J 19 | 75 74 dt 1H J 19 90 | 72 71 td 1H J 27 121 | 70 70 ddd 1H J 27 80 102 | 65 64 t 1H J 66 | 36 35 m 2H | 30 30 t 1H J 59 | 29 29 m 2H | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Cl | ir: 3 2 1 2 3 2 1 2 3 3 10 6 9 4 2 4 7 6 2 2 4 2 19 20 4 7 100 47 2 3 2 2 1 2 3 5 4 1 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 0 10 27 4 3 2 2 2 2 8 11 5 5 5 4 9 11 3 1 3 3 2 1 2 3 2 1 3 3 1 6 24 1 4 4 2 1 2 2 1 1 2 2 1 2 2 2 1 3 3 2 2 2 2 2 2 2 3 9 2 2 2 2 2 3 2 3 2 2 3 3 3 3 4 4 5 3 2 3 13 32 8 8 2 2 2 2 2 2 3 14 8 4 7 2 2 6 4 4 3 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 2 2 2 1 1 2 2 1 2 2 1 1 2 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 1 2 3 3 3 2 2 2 2 2 2 2 2 3 2 3 6 9 9 8 20 11 2 2 3 2 4 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 76 75 m 2H | 72 72 m 2H | 29 29 s 3H | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1sc2ccccc2c1S(=O)(=O)Cl | ir: 4 2 1 3 4 2 0 4 9 3 1 5 6 4 1 7 8 2 1 10 6 3 6 9 8 1 1 3 3 1 1 4 3 1 1 3 3 0 2 4 5 9 26 11 4 1 2 4 3 1 3 4 2 0 2 3 2 1 5 16 4 1 2 4 3 6 11 18 5 2 17 11 7 4 8 4 2 1 2 3 3 4 4 37 100 1 8 5 0 1 3 3 0 1 4 3 0 1 4 3 0 1 3 2 0 1 4 3 0 2 4 3 2 5 4 2 1 3 5 2 2 3 5 2 1 3 3 2 1 3 4 3 1 3 3 2 35 15 3 1 8 21 15 7 1 3 3 1 2 13 15 1 1 3 2 1 1 3 2 2 8 4 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 4 3 2 2 3 3 2 3 8 5 4 10 34 33 10 7 5 2 1 3 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 81 81 m 1H | 78 77 m 1H | 75 74 m 2H | 30 29 t 2H J 58 | 18 17 qt 2H J 58 69 | 10 9 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCn1cc(Nc2ncc(Cl)c(NC3CC4CNCC4C3)n2)cn1 | ir: 2 8 6 2 2 2 2 3 1 1 1 1 2 1 0 4 13 1 1 2 1 3 23 10 5 1 1 1 0 0 1 1 1 5 0 0 0 0 0 0 1 0 0 2 1 1 1 3 3 1 1 1 4 10 24 14 3 4 4 5 17 3 2 2 4 6 4 7 7 3 2 1 2 2 0 1 0 1 1 1 1 1 0 0 1 6 2 4 2 3 22 9 9 3 4 1 1 1 1 1 2 1 3 3 9 8 6 2 7 3 4 1 1 2 2 2 0 1 1 2 1 2 3 2 5 2 0 1 4 3 2 1 0 1 1 0 0 0 1 1 4 1 9 6 2 1 1 30 3 1 1 3 41 8 1 2 7 1 1 0 1 24 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 2 2 1 1 3 1 1 1 2 1 1 1 7 3 2 1 2 3 4 5 3 7 12 100 9 5 2 2 2 1 1 1 1 3 2 3 3 1 3 9 33 61 2 3 2 2 2 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 88 88 s 1H | 85 85 s 1H | 73 73 d 2H J 15 | 66 65 d 1H J 71 | 42 41 dp 1H J 55 71 | 41 40 td 2H J 8 34 | 40 39 dt 2H J 34 60 | 31 30 ddd 2H J 14 44 123 | 28 28 ddd 2H J 14 44 123 | 26 25 m 2H | 24 23 tt 2H J 11 30 | 22 21 ddd 2H J 40 55 139 | 20 19 ddd 2H J 42 56 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)Cn1c(=O)n(-c2ccccn2)c2ccc(Br)cc21 | ir: 0 3 10 4 7 4 2 3 3 2 4 15 12 5 1 4 7 2 8 14 29 20 18 16 4 3 6 1 1 2 2 2 9 8 1 1 1 21 7 4 23 7 5 2 4 3 4 1 1 4 2 1 2 5 37 8 1 0 2 2 5 1 1 1 2 1 3 3 4 4 6 1 2 1 2 2 15 10 19 38 13 12 7 3 4 4 6 3 1 1 0 1 5 9 1 2 1 3 4 2 9 2 2 1 0 0 0 1 0 0 0 0 1 0 1 4 3 2 3 3 2 2 1 2 3 3 1 0 2 2 1 1 2 6 5 3 5 6 3 26 20 4 7 2 10 9 1 4 4 1 1 7 2 0 2 10 20 19 16 2 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 2 3 3 5 34 32 4 1 2 2 1 3 6 57 100 19 4 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 0 0 0 0 0 0 0 0 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: 84 84 dd 1H J 17 45 | 77 77 d 1H J 21 | 77 76 td 1H J 17 72 | 76 75 d 1H J 87 | 75 75 dd 1H J 14 70 | 74 74 dd 1H J 22 88 | 73 73 ddd 1H J 14 44 73 | 47 47 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(=O)c(Cc2ccccc2F)cc2cnc(S(C)(=O)=O)nc21 | ir: 2 5 6 4 4 5 13 5 2 2 3 3 5 2 2 7 2 2 2 2 3 1 1 1 1 1 1 1 1 1 2 1 1 1 3 3 5 6 7 23 32 7 32 16 11 12 21 12 22 4 3 0 2 3 2 0 2 2 2 1 2 3 1 1 2 4 8 7 6 4 2 1 1 3 2 5 2 2 1 0 2 3 2 5 23 12 9 5 2 8 3 4 2 3 2 1 2 2 1 1 4 2 1 10 8 8 7 3 2 3 1 13 4 3 2 2 1 2 2 5 3 5 1 2 2 1 1 1 2 1 5 4 2 3 4 3 6 7 5 3 2 4 17 12 7 11 43 14 11 8 63 4 3 2 43 6 3 1 2 2 2 0 3 100 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 9 25 7 7 7 14 12 12 4 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 89 s 1H | 81 81 m 1H | 73 72 m 3H | 72 71 ddd 1H J 22 70 101 | 39 38 dt 2H J 11 26 | 36 36 s 3H | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H](Cc1ccccc1)[C@H](C)OCc1ccc(OC)cc1 | ir: 3 6 6 4 4 2 6 12 6 3 5 5 5 4 2 3 4 5 4 3 2 2 1 2 3 5 5 4 3 8 17 18 3 1 2 1 6 3 16 16 4 12 3 4 1 3 3 2 3 5 5 3 3 6 24 14 22 4 7 3 4 6 6 5 6 2 5 10 13 15 10 12 4 2 4 7 1 2 3 3 4 10 3 3 2 1 6 5 2 5 5 2 1 2 2 2 2 11 6 5 4 2 3 3 2 2 0 2 1 4 7 8 15 14 6 4 2 3 5 6 8 5 8 5 4 8 5 10 3 4 4 4 2 5 23 24 8 3 1 2 3 3 18 37 25 39 24 4 15 7 11 14 8 6 2 1 1 1 1 0 0 4 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 1 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 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 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 2 2 1 1 1 1 4 2 2 2 5 2 10 5 19 16 50 100 83 24 15 2 4 3 2 1 2 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 1H | 73 72 s 4H | 72 71 dt 2H J 9 83 | 69 69 m 2H | 46 46 dt 1H J 9 118 | 45 45 dt 1H J 9 118 | 42 41 dq 1H J 56 74 | 38 38 s 2H | 36 36 s 2H | 31 30 ddt 1H J 8 88 134 | 30 29 tdq 1H J 15 76 89 | 28 27 ddt 1H J 9 90 135 | 13 13 dd 3H J 15 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(OCC)c1ccc(C=O)cc1 | ir: 7 3 1 5 11 17 21 4 11 9 4 7 13 5 4 6 7 2 1 5 6 5 4 7 6 8 4 6 7 4 2 6 5 4 4 5 4 1 3 6 7 5 30 36 9 6 7 15 12 9 10 15 14 56 82 22 8 2 11 10 4 1 15 13 4 0 4 12 10 8 21 17 13 10 26 3 20 13 18 14 6 2 4 5 2 2 6 6 4 4 4 5 3 3 5 12 36 10 8 7 3 16 11 6 51 50 4 4 3 3 11 9 8 12 9 8 3 11 22 21 9 13 15 4 5 6 7 10 24 21 21 3 1 4 6 2 2 4 5 3 6 8 8 12 42 70 8 5 3 5 23 6 13 11 6 4 3 5 4 1 3 5 7 15 3 6 3 1 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 5 3 1 2 5 3 1 2 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 5 5 10 8 4 3 3 7 4 4 4 6 5 4 8 7 20 16 100 40 19 9 11 13 7 5 4 6 5 3 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 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 3 1 3 5 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1; 1HNMR: 100 99 s 1H | 79 78 m 2H | 76 75 m 2H | 55 55 d 1H J 9 | 37 36 dq 2H J 61 113 | 36 35 dq 2H J 60 113 | 13 12 t 6H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1cccc2c1C[C@H](O)CC2)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1 | ir: 6 4 3 3 6 2 3 3 2 5 3 2 2 2 4 3 3 6 19 4 2 3 2 1 2 1 1 3 8 13 6 3 11 8 5 15 25 23 10 8 2 1 8 12 18 3 55 14 10 40 9 0 5 7 28 14 6 7 6 3 2 3 2 5 2 5 10 2 5 2 2 3 3 2 2 2 4 2 3 3 3 2 4 3 2 33 48 9 4 3 10 4 8 3 2 2 2 5 27 50 23 4 1 1 3 2 0 1 2 3 4 20 51 5 15 4 8 7 4 4 4 4 3 10 5 3 6 8 15 6 6 17 2 3 1 2 4 11 8 3 3 3 8 40 14 5 8 4 2 2 18 4 16 9 6 2 3 11 10 6 2 1 1 1 4 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 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 2 2 1 2 1 1 2 1 2 2 2 3 2 2 3 4 4 3 2 9 2 18 100 56 7 8 6 4 5 4 35 11 9 3 2 1 2 2 2 2 2 2 1 4 7 12 28 30 8 3 4 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 98 97 s 1H | 92 91 d 1H J 19 | 84 83 dd 1H J 20 82 | 80 79 d 1H J 82 | 77 76 m 4H | 73 72 dd 1H J 11 82 | 72 71 t 1H J 80 | 69 68 dq 1H J 10 78 | 40 39 m 1H | 34 33 d 1H J 60 | 31 30 dd 1H J 48 170 | 30 28 m 2H | 28 27 dddd 1H J 7 64 90 143 | 21 20 dddd 1H J 40 64 90 132 | 19 18 ddt 1H J 65 90 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[O-][n+]1cc(Cl)c(COC2CCCCO2)c(Cl)c1 | ir: 7 4 2 5 7 5 2 6 19 5 3 5 7 5 4 6 10 6 6 7 7 19 5 5 5 4 5 8 9 3 3 6 10 6 4 7 7 4 6 81 26 6 7 6 5 4 6 6 5 4 5 6 5 6 6 7 5 4 5 8 5 3 5 6 6 3 5 9 8 11 12 10 5 5 13 36 16 21 45 13 6 6 5 5 4 3 5 5 5 13 7 5 4 4 6 6 24 4 5 5 3 4 5 6 4 4 7 8 3 6 9 12 14 11 11 10 4 7 6 6 6 5 6 6 3 5 6 4 4 8 10 4 4 5 6 3 3 6 10 5 4 5 5 4 5 5 5 4 4 8 7 4 4 5 4 4 4 4 4 6 5 100 6 0 3 7 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 5 4 3 4 5 4 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 2 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 5 5 3 4 6 5 3 6 8 5 6 6 6 6 5 7 26 25 24 49 7 5 3 6 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 5 5 3 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 48 47 t 1H J 31 | 47 47 d 1H J 121 | 46 46 s 1H | 46 45 s 3H | 39 39 m 1H | 36 35 m 1H | 19 17 m 2H | 16 16 m 2H | 16 15 m 1H | 16 15 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1 | ir: 4 5 7 10 4 14 5 10 8 3 3 3 5 5 2 3 4 2 1 5 8 10 11 4 4 1 1 3 3 2 6 5 3 1 6 21 3 1 1 3 2 1 2 4 3 0 2 4 2 1 2 8 8 32 53 36 27 13 4 5 5 4 8 6 6 9 11 18 30 22 3 52 5 3 3 3 3 2 2 2 1 4 3 3 2 2 5 9 3 2 2 2 2 3 4 2 1 1 2 2 1 2 4 4 1 1 3 2 1 1 2 1 1 2 3 7 31 13 15 9 7 7 8 11 10 10 5 16 7 2 2 2 1 3 2 28 1 2 2 2 2 1 1 10 74 76 53 13 6 29 18 4 19 12 3 2 3 3 3 0 3 3 4 0 3 3 2 0 1 2 1 0 1 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 2 2 2 2 1 1 2 2 2 1 2 2 3 7 9 25 21 63 100 66 22 16 17 5 1 4 5 2 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 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: 83 83 d 1H J 15 | 80 80 dd 1H J 14 82 | 78 77 d 1H J 83 | 73 73 m 2H | 71 71 m 2H | 69 68 m 4H | 39 39 s 2H | 38 38 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H]1C[C@H](n2cnc(C3CC3)n2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12 | ir: 2 2 2 2 3 3 3 1 1 5 7 4 3 1 1 3 1 2 2 1 3 6 5 5 3 1 1 1 4 1 4 8 4 2 3 4 4 3 7 10 3 5 3 4 7 2 5 21 13 8 13 12 14 2 3 2 5 2 1 1 6 30 7 7 3 2 3 6 7 2 0 4 5 9 7 2 6 5 5 9 25 6 3 9 5 5 0 14 3 2 3 5 4 5 15 14 9 6 4 5 6 7 6 18 15 25 12 5 18 5 2 1 4 7 6 13 14 8 8 10 5 27 4 8 8 12 16 17 25 4 5 4 6 3 1 4 1 2 2 2 2 1 1 1 1 2 8 8 4 7 16 1 1 2 0 1 0 0 1 1 0 0 0 1 3 2 4 1 0 0 2 2 2 8 6 5 1 1 1 1 1 1 0 1 1 0 1 2 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 1 0 1 0 1 0 1 1 1 1 1 1 2 2 4 2 5 6 10 12 13 15 6 7 6 8 21 37 27 32 100 40 16 16 8 10 4 9 3 3 2 3 3 5 4 1 1 0 1 1 1 2 2 2 3 3 33 29 5 1 2 1 4 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; 1HNMR: 88 88 s 1H | 82 82 d 1H J 7 | 75 75 dd 1H J 24 59 | 64 64 d 1H J 24 | 48 47 m 1H | 33 33 dddd 1H J 16 35 55 70 | 28 27 p 1H J 52 | 25 25 m 1H | 24 22 m 2H | 22 21 dddtt 1H J 16 32 51 66 81 | 21 20 m 1H | 16 15 m 1H | 13 12 dqd 1H J 51 70 123 | 12 11 m 2H | 10 8 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCOc1cc2c(c(C(F)(F)F)c1)C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 | ir: 3 4 8 3 6 6 8 7 2 6 5 4 2 8 7 4 3 5 5 2 2 3 4 2 2 4 8 5 5 7 6 2 2 4 3 1 2 4 3 1 2 5 5 11 3 5 3 1 3 6 12 2 3 5 3 3 11 8 3 1 5 6 7 7 4 5 5 23 10 23 13 2 3 4 3 1 3 4 2 1 4 7 4 5 5 5 7 39 7 6 5 8 5 6 13 100 21 11 22 95 43 47 10 4 6 3 10 3 5 4 2 3 5 3 3 5 30 17 6 7 5 4 2 3 7 3 5 4 5 2 2 9 6 3 1 4 7 11 2 3 3 1 1 3 4 1 2 16 26 5 3 4 14 4 3 4 4 20 3 3 2 5 30 7 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 3 1 2 3 3 2 3 4 3 1 3 4 3 3 10 8 12 67 24 13 3 2 2 4 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 72 71 m 6H | 67 66 dt 1H J 9 20 | 47 47 d 2H J 9 | 44 44 d 2H J 9 | 42 41 t 2H J 66 | 29 29 t 2H J 66 | 25 25 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nn(C)c(Oc2ccccc2)c1C=NO | ir: 5 10 23 19 40 15 8 4 3 11 1 5 3 7 4 2 1 1 2 2 1 2 2 6 2 1 1 2 2 2 16 11 5 3 4 5 4 4 3 3 11 29 10 5 5 2 2 1 2 2 1 0 1 2 1 2 1 1 1 0 1 1 1 0 1 1 2 8 7 18 3 2 3 6 7 12 7 7 6 6 12 2 1 2 1 1 1 1 1 1 4 1 1 1 2 1 0 1 3 30 40 2 0 2 4 3 1 2 2 4 5 11 12 1 1 1 1 3 1 2 1 1 0 1 1 1 0 1 1 1 0 1 2 5 11 12 12 2 2 2 2 6 9 9 5 9 13 12 2 2 2 8 4 1 1 1 1 0 1 1 59 2 1 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 2 1 1 1 1 0 1 1 1 1 1 2 4 7 6 11 7 100 11 19 6 3 3 3 1 50 13 2 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 98 98 s 1H | 83 83 s 1H | 74 74 m 2H | 71 71 dq 2H J 16 82 | 70 70 tt 1H J 14 74 | 37 37 s 3H | 25 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(OC)cc2c1CCCC2 | ir: 100 96 15 19 40 22 6 8 7 5 4 8 5 4 11 10 2 3 3 12 8 3 4 3 4 2 2 3 4 6 4 8 11 5 9 5 6 3 1 2 2 1 2 2 2 2 2 4 4 3 6 7 7 4 3 8 3 0 6 15 13 2 6 8 11 13 64 23 20 14 12 6 9 7 5 8 4 4 3 2 2 1 2 2 2 1 2 9 6 4 11 20 6 5 5 3 3 3 5 25 22 7 3 2 2 3 4 3 2 4 20 32 6 6 6 8 12 9 18 19 31 16 17 8 12 6 10 7 21 6 4 4 2 2 3 2 2 6 9 7 3 5 10 22 17 37 40 16 14 30 41 24 5 5 6 4 3 3 3 2 2 6 4 9 4 4 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 2 2 3 4 5 3 4 5 9 8 4 4 5 7 7 4 10 33 2 12 49 50 9 6 3 3 3 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1; 1HNMR: 72 71 d 1H J 22 | 67 66 dt 1H J 9 20 | 39 39 s 3H | 39 38 s 3H | 32 31 m 2H | 28 27 dddd 2H J 9 19 47 68 | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCCCn1c(Sc2cc(OC)ccc2Cl)nc2c(N)nccc21 | ir: 3 2 6 7 6 18 19 14 3 6 7 3 4 3 4 3 11 5 3 3 3 4 2 2 1 3 2 2 2 2 2 7 10 8 5 4 3 2 2 2 3 2 2 2 5 6 10 2 2 3 2 0 2 13 19 4 2 1 4 2 10 3 3 6 6 4 6 9 11 8 3 6 4 4 5 16 17 18 12 11 5 4 4 5 6 7 3 1 7 4 3 1 28 2 6 2 3 6 3 1 1 1 1 1 2 5 19 4 3 5 7 6 13 6 4 6 5 6 8 13 7 5 9 4 2 4 2 12 4 2 2 1 2 1 2 2 2 6 1 3 2 1 2 1 8 10 2 8 6 3 2 3 1 14 6 16 3 1 1 1 3 2 5 9 1 1 1 1 1 0 1 1 1 0 1 1 3 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 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 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 2 3 2 3 2 7 3 2 2 3 4 3 5 9 10 21 5 18 100 14 7 4 3 3 3 1 1 2 2 2 2 2 3 8 30 61 2 3 2 1 3 50 0 2 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 82 81 d 1H J 48 | 73 73 d 1H J 81 | 70 70 m 2H | 68 67 dd 1H J 26 81 | 65 65 s 2H | 42 42 t 2H J 63 | 39 38 s 2H | 26 25 td 2H J 26 57 | 21 20 t 1H J 26 | 20 20 tt 2H J 57 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cnc(Nc2cc(Cl)nc(Cl)n2)s1 | ir: 2 5 9 5 4 19 18 21 22 7 9 5 7 15 13 6 3 7 8 4 3 10 8 4 3 7 7 8 12 9 9 6 7 22 94 59 100 14 8 2 5 8 6 3 5 8 6 6 7 8 5 2 5 8 5 1 4 9 5 2 6 8 9 47 46 40 18 4 6 9 3 2 6 7 4 2 6 7 7 6 9 8 3 6 12 14 3 3 6 6 3 4 6 6 3 4 7 6 2 3 7 5 4 5 8 14 11 13 8 15 15 5 10 4 0 4 11 7 3 5 7 4 1 5 7 11 3 7 7 3 2 6 7 3 2 5 6 3 41 17 50 7 63 63 20 4 4 10 7 2 3 7 6 2 3 8 7 7 8 52 44 7 4 7 5 1 4 7 4 1 4 8 4 2 5 8 4 1 5 8 4 6 6 6 4 2 5 6 3 2 5 6 3 2 5 6 3 2 6 6 3 3 6 5 2 3 6 5 2 3 6 5 2 3 6 5 2 4 7 5 2 4 7 4 1 4 7 4 1 4 7 4 1 4 7 4 2 5 7 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 6 3 3 6 6 3 3 6 5 2 3 6 5 2 3 6 5 2 4 6 5 2 4 6 5 2 4 7 4 2 5 14 6 13 9 14 5 2 5 7 4 2 5 7 4 5 8 8 4 2 5 6 3 3 6 7 21 19 29 14 7 9 7 5 3 3 6 5 3 3 6 5 2 3 6 5 2 4 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 5 6 4 2 5 6 3 3 5 6 3 3 5 5 3 3 5 5 3 3 5 5 3 3 6 5 3 3 6 5 2 4 6 5 2 4 6 4 2 4 6 4 2 4 6; 1HNMR: 79 79 s 1H | 79 79 s 1H | 63 63 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc2c(c(C)c(C)n3nnnc23)n1CC(C)(C)NC(=O)NC1CCCCC1 | ir: 0 4 5 3 1 4 6 3 1 6 6 2 1 3 5 4 2 4 6 3 4 5 5 3 5 5 9 4 2 4 4 2 3 7 5 7 3 6 11 13 40 15 12 9 2 6 3 2 3 5 4 1 4 6 4 1 4 7 4 1 3 5 4 2 3 6 4 1 4 5 2 1 3 5 4 2 3 5 3 2 4 5 2 2 4 4 1 2 5 4 2 2 4 4 1 2 4 4 2 3 4 3 1 3 6 4 4 4 15 10 10 8 10 5 5 6 9 6 3 6 7 5 0 5 5 4 2 4 5 4 7 11 10 3 3 6 5 2 3 6 9 12 3 6 4 2 3 8 9 37 100 30 6 2 2 5 3 1 2 4 3 1 2 4 3 1 2 4 3 0 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 3 2 1 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 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 4 3 2 2 4 3 1 2 4 5 3 3 4 5 2 3 5 4 3 4 6 7 23 26 12 5 1 3 4 3 2 3 4 3 1 3 4 3 2 4 5 2 2 4 4 3 3 7 8 5 12 18 11 4 4 3 4 2 3 4 3 2 2 4 3 3 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4; 1HNMR: 65 65 s 1H | 50 49 d 1H J 71 | 43 42 s 2H | 33 32 dp 1H J 48 73 | 27 26 m 7H | 18 16 m 6H | 15 14 m 7H | 14 14 s 6H | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cc1nc(N2CCOC(CF)C2)cc(=O)[nH]1)Nc1ccc(F)cc1 | ir: 9 9 5 3 1 4 5 6 4 5 7 7 4 5 8 6 9 3 8 4 2 8 11 9 7 5 5 4 7 13 15 8 4 8 11 6 4 9 14 9 3 3 12 7 7 7 5 7 6 12 10 20 23 13 12 7 34 2 6 6 3 2 2 3 1 2 4 5 6 2 2 5 4 3 9 7 3 4 1 2 2 1 1 1 1 1 2 3 4 6 2 2 2 2 2 2 2 3 4 2 5 3 4 7 14 9 2 1 2 2 2 3 2 1 1 1 1 2 3 2 3 3 3 4 6 6 6 3 6 4 2 2 3 2 4 4 3 3 2 13 15 7 4 4 6 5 14 10 6 16 15 19 100 75 26 6 41 33 4 10 4 0 6 6 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 2 3 2 1 2 2 4 6 9 13 8 16 19 18 6 5 4 2 3 5 27 54 15 5 4 2 1 1 1 2 2 2 2 2 8 18 18 5 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; 1HNMR: 97 97 s 1H | 75 75 m 2H | 72 71 m 2H | 50 50 s 1H | 46 46 dd 1H J 28 101 | 45 45 dd 1H J 28 102 | 44 44 dd 1H J 29 101 | 43 43 dd 1H J 28 101 | 41 39 m 3H | 39 38 ddd 1H J 31 54 104 | 37 36 m 4H | 35 34 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(O)c(C(C)(C)C)c1 | ir: 3 2 0 1 2 1 1 2 1 1 1 1 2 2 1 2 1 1 1 4 6 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 10 9 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 4 7 3 1 2 4 2 1 2 2 3 5 2 1 1 2 3 3 14 20 11 3 2 1 1 2 1 2 9 14 11 3 1 1 1 3 5 2 1 1 2 2 1 1 1 3 2 1 1 1 1 1 1 2 2 2 1 2 2 3 3 2 1 1 2 1 1 2 5 2 2 2 1 1 1 2 2 4 6 2 1 1 1 1 1 0 13 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 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 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 3 6 5 5 15 8 1 2 3 1 0 3 100 40 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; 1HNMR: 69 69 m 1H | 68 68 m 1H | 48 48 s 1H | 23 23 s 3H | 21 21 s 3H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cccnc1)N1CC(CN2CCC(c3ccccc3)CC2)C(c2ccccc2)C1 | ir: 3 3 3 3 5 3 4 2 2 3 3 3 3 5 5 2 2 3 6 4 2 3 3 3 2 4 7 5 2 5 11 12 7 20 7 0 14 6 5 9 15 18 7 2 3 3 3 2 3 4 3 2 3 4 3 3 4 6 3 2 3 4 3 9 6 4 4 7 5 8 8 2 3 3 2 3 4 7 5 8 5 11 7 3 6 4 4 9 6 4 4 5 5 5 4 3 4 6 5 4 12 10 6 4 7 5 3 5 5 3 2 6 34 4 6 21 5 3 4 4 4 6 8 7 6 3 3 3 4 6 29 4 12 9 9 12 11 8 3 28 7 5 21 6 5 6 14 11 5 2 2 4 13 3 14 6 4 2 3 15 9 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 4 3 2 3 5 3 3 7 7 7 4 10 15 9 100 11 29 7 4 3 4 3 3 4 3 3 2 2 3 2 3 2 2 2 2 3 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 89 89 t 1H J 17 | 87 87 ddd 1H J 16 26 45 | 82 81 ddd 1H J 18 26 81 | 75 74 dd 1H J 48 80 | 73 72 m 10H | 41 40 dd 1H J 33 117 | 40 39 dd 1H J 40 112 | 39 38 dd 1H J 33 115 | 37 37 dd 1H J 42 112 | 31 30 m 1H | 29 28 ddd 2H J 53 80 121 | 28 27 dq 1H J 53 60 | 27 26 m 1H | 25 24 m 4H | 21 20 ddt 2H J 52 79 132 | 18 17 ddt 2H J 52 79 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2cc(Cl)ccc2N(Cc2ccccc2)CN1CCN1CCOCC1 | ir: 4 6 8 10 13 7 9 7 5 5 5 10 3 6 12 5 7 5 5 4 4 5 8 8 31 5 6 4 4 15 12 12 25 14 10 13 50 8 6 13 93 23 31 24 55 7 4 21 7 8 6 7 8 27 52 84 21 35 10 6 5 2 6 9 8 3 17 12 19 16 19 31 6 39 4 0 7 8 8 32 27 14 8 9 8 79 26 20 12 88 24 13 25 17 21 13 23 20 35 12 21 15 6 7 6 5 4 8 6 4 2 4 11 7 4 8 8 12 7 42 15 26 17 8 9 11 10 14 10 12 13 8 12 20 25 38 34 29 5 7 15 9 21 34 13 9 16 9 20 64 12 10 16 37 25 68 19 7 4 6 4 4 10 13 4 4 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 3 3 4 3 3 3 4 3 3 4 4 3 3 3 4 2 3 4 4 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 2 3 4 3 3 4 3 2 3 4 3 3 3 4 3 2 3 4 4 3 4 5 11 6 8 7 5 2 5 9 5 8 49 57 46 72 100 20 10 11 6 6 5 5 4 3 3 3 3 4 4 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 79 79 d 1H J 25 | 73 72 m 6H | 69 68 d 1H J 89 | 48 48 s 2H | 48 47 s 2H | 37 37 m 4H | 37 36 t 2H J 63 | 29 28 t 2H J 63 | 26 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C[C@H](c1cccc(OCc2ccccc2)c1)c1ccon1 | ir: 1 2 1 1 2 2 1 2 2 4 3 3 2 4 2 2 2 3 4 5 18 29 9 5 6 1 3 2 2 2 2 1 5 4 2 1 2 3 2 5 9 2 4 2 2 2 2 5 3 2 2 1 1 1 1 1 1 2 2 1 1 2 2 2 1 1 2 3 2 2 2 1 2 1 2 3 3 4 13 22 3 3 2 5 2 4 2 2 5 3 3 4 3 3 2 1 2 2 2 2 2 3 2 1 1 1 1 2 1 1 1 1 1 3 3 2 1 1 2 2 1 3 2 2 2 2 2 2 2 3 1 3 5 4 4 13 5 3 2 2 3 3 6 12 7 2 2 4 2 1 2 5 8 2 2 4 2 1 1 1 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 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 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 2 2 2 2 2 2 2 2 3 2 5 4 6 6 27 6 4 4 3 2 2 1 0 44 100 7 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 84 84 s 1H | 74 74 m 2H | 74 73 m 2H | 73 72 m 2H | 71 70 dq 1H J 10 76 | 69 69 dt 1H J 11 79 | 68 68 q 1H J 10 | 66 65 s 1H | 51 50 t 2H J 9 | 46 45 td 1H J 11 80 | 31 30 m 1H | 29 28 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)c1 | ir: 2 5 3 3 2 3 3 3 2 3 3 3 2 5 7 3 2 2 2 3 3 3 2 2 2 2 2 2 3 3 13 4 2 2 2 2 2 2 2 2 2 15 2 2 2 3 6 20 6 2 3 6 12 19 57 0 3 4 2 2 2 3 2 3 2 7 23 31 16 8 3 2 3 4 16 4 4 2 5 9 8 5 4 2 30 1 4 3 2 2 2 2 2 2 2 2 1 11 2 2 10 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 3 10 3 5 17 6 3 2 2 3 6 6 14 3 3 2 2 2 2 2 2 2 3 10 2 6 12 23 2 2 2 1 2 10 2 2 16 8 9 16 18 5 3 2 3 8 6 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 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 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 4 3 2 3 5 8 23 55 100 42 40 9 8 3 4 3 2 3 3 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 84 d 1H J 27 | 82 82 m 1H | 77 77 d 1H J 81 | 75 75 s 1H | 75 74 ddd 2H J 25 80 130 | 73 73 dd 1H J 64 75 | 72 71 ddd 1H J 13 22 64 | 71 71 t 1H J 22 | 69 68 ddd 1H J 11 22 75 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC[C@H]1CC[C@H](Nc2c(N)cnc3ccsc23)CO1 | ir: 3 4 5 4 3 4 5 10 14 15 1 11 13 8 5 5 9 3 5 4 9 8 9 9 6 9 11 7 8 8 15 27 27 4 8 4 3 4 5 8 5 7 2 2 2 5 3 3 2 4 3 4 3 4 3 3 3 5 3 1 2 2 3 1 3 2 2 2 2 3 2 2 2 2 3 2 4 7 4 6 22 20 3 1 2 2 1 1 2 2 1 2 3 4 5 2 3 1 1 1 1 1 2 3 2 3 4 7 13 3 4 6 4 2 1 3 10 14 3 3 6 3 2 4 3 5 3 2 2 1 1 3 5 6 3 1 2 3 4 2 1 1 1 1 2 2 3 3 7 5 5 22 100 67 31 25 7 1 1 2 3 10 6 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 4 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 3 3 1 3 4 2 2 2 2 3 12 11 4 3 2 9 7 8 10 4 4 2 1 1 2 1 1 2 2 1 2 8 20 63 26 7 3 4 9 27 45 12 5 6 5 57 44 6 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 82 81 s 1H | 75 75 d 1H J 53 | 73 73 d 1H J 53 | 68 68 d 1H J 88 | 44 43 s 2H | 40 39 m 2H | 37 36 dd 1H J 47 112 | 36 36 m 1H | 27 27 dd 1H J 46 108 | 25 25 dd 1H J 46 108 | 20 19 m 2H | 18 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSC(=NC(=O)OC(C)(C)C)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1 | ir: 4 3 5 2 2 2 2 2 4 7 6 7 8 5 4 2 8 15 7 7 5 4 2 6 7 3 5 6 19 4 7 3 3 3 2 6 5 3 3 2 2 2 1 0 1 1 1 0 1 1 0 1 1 2 7 4 40 0 1 1 2 2 2 3 3 0 1 1 0 4 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 1 2 6 2 2 4 1 3 10 1 2 0 11 1 1 2 1 5 4 3 11 12 3 4 3 2 3 2 3 5 3 3 3 2 2 6 9 2 1 0 1 1 1 1 1 2 1 5 12 12 7 6 1 43 34 12 13 26 100 4 1 1 1 1 0 0 0 1 9 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 1 1 1 1 1 1 4 3 13 2 8 7 3 2 1 1 0 1 1 1 0 0 1 1 0 0 1 2 1 1 1 1 2 4 8 26 23 26 13 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 96 s 1H | 73 72 dt 3H J 8 79 | 72 72 m 2H | 52 51 t 1H J 49 | 32 32 q 2H J 53 | 27 26 tt 2H J 9 54 | 26 25 s 3H | 14 14 s 8H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1nn(Cc2n[nH]c(=O)o2)c(CC)c1Cc1cc(C)c(OC)c2c1CCC2 | ir: 6 4 12 7 11 6 2 53 31 51 49 71 100 80 36 16 13 9 6 7 14 10 3 7 6 3 9 8 4 4 4 4 3 2 3 5 4 6 2 3 3 3 1 3 6 7 6 3 4 4 5 4 6 3 2 3 4 14 10 5 2 3 6 6 10 7 2 4 5 9 7 11 13 4 5 2 2 1 3 2 2 1 2 2 1 1 1 1 1 1 2 3 4 26 32 5 1 1 2 1 1 2 4 3 13 6 7 5 6 12 20 30 20 10 8 9 25 38 21 16 12 9 5 5 5 6 12 10 6 5 5 3 4 5 10 15 7 11 14 12 3 2 6 7 33 42 19 9 4 3 5 5 4 2 2 3 6 25 37 23 7 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 2 4 4 3 2 3 6 9 4 4 5 4 5 7 22 63 11 8 4 8 5 2 1 1 1 1 1 2 2 1 1 1 0 1 1 1 1 1 1 4 10 31 23 41 78 18 10 3 2 3 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 68 68 m 1H | 47 47 s 2H | 39 38 m 5H | 32 31 dt 1H J 64 154 | 28 27 m 3H | 27 26 q 2H J 78 | 25 24 q 2H J 70 | 22 21 m 2H | 22 21 s 4H | 12 11 t 3H J 79 | 11 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cc(CSC)cc(C(=O)OCC)c1 | ir: 24 20 9 4 11 5 3 3 2 9 32 5 1 5 12 3 0 1 2 1 1 1 3 4 1 1 1 1 1 2 6 23 12 2 2 1 1 3 2 2 7 1 1 0 1 2 2 0 0 1 1 0 1 1 1 0 2 1 3 1 1 1 1 10 1 3 1 8 29 3 2 1 5 8 7 5 2 2 1 0 1 1 0 1 2 5 2 2 7 4 1 1 2 4 8 22 3 1 1 1 1 1 1 1 0 1 1 2 3 4 24 21 27 21 24 34 76 9 7 26 6 1 2 2 2 7 22 19 11 20 31 3 2 1 1 1 1 0 0 2 1 0 0 2 3 22 100 54 5 2 2 1 1 2 2 1 1 1 1 0 0 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 2 4 3 1 1 2 1 5 5 2 3 3 2 3 5 16 25 10 24 71 16 7 4 2 2 2 2 0 1 1 0 0 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 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 1; 1HNMR: 86 85 t 1H J 22 | 80 79 dt 2H J 9 20 | 44 44 q 4H J 64 | 40 39 t 2H J 9 | 21 21 s 2H | 14 14 t 6H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C/C=C/c1ccc(C(C)C)cc1 | ir: 0 0 0 0 1 1 1 0 0 1 1 2 2 2 6 12 18 11 6 2 1 1 2 1 0 1 1 0 1 1 0 1 1 2 2 1 0 2 2 1 1 0 1 1 1 1 1 3 3 5 35 89 18 21 28 43 30 15 13 12 2 4 7 8 3 9 3 4 6 13 9 16 15 13 31 56 41 26 12 9 7 6 2 2 2 4 2 3 9 6 3 2 0 1 3 12 26 20 9 3 7 17 8 6 9 12 16 6 3 4 3 2 1 4 7 5 4 5 13 9 15 14 32 31 13 16 5 4 8 16 9 11 4 2 0 2 5 1 1 2 2 2 1 1 2 9 21 47 28 2 4 5 11 9 8 2 1 2 10 11 1 0 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 1 8 3 2 2 2 4 3 3 7 18 16 11 10 27 60 71 100 94 64 44 23 21 8 8 3 3 3 3 2 1 1 1 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 72 71 m 2H | 65 64 m 1H | 61 60 dq 1H J 64 141 | 30 29 tt 1H J 63 74 | 19 18 dd 3H J 16 64 | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNc1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 | ir: 3 4 11 6 8 12 7 10 6 22 21 17 8 4 16 7 14 3 5 4 4 2 2 4 3 1 1 2 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 6 2 1 1 1 1 1 3 2 1 15 6 7 18 49 14 5 2 1 3 3 5 5 23 32 97 15 3 9 7 7 3 12 6 2 6 2 2 1 1 0 1 1 1 0 0 1 3 4 5 11 10 3 4 1 2 31 2 1 1 1 0 1 1 2 2 2 3 5 7 2 0 3 2 6 8 6 6 23 10 14 13 7 4 3 7 87 14 4 5 7 9 15 29 100 24 5 5 8 2 2 2 6 12 17 3 2 1 1 1 1 1 3 16 14 1 1 1 2 23 5 2 1 1 1 1 0 0 1 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 0 1 1 1 1 1 3 1 1 1 1 2 1 1 1 2 4 2 4 3 9 5 10 27 26 8 31 10 4 5 1 0 1 1 1 0 1 3 3 1 2 2 0 1 3 8 22 58 35 10 8 5 3 1 2 4 1 2 5 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 s 1H | 68 68 d 2H J 9 | 46 45 t 1H J 48 | 44 44 t 2H J 9 | 40 40 s 3H | 39 39 s 5H | 35 35 q 2H J 50 | 34 34 s 3H | 17 16 qt 3H J 51 71 | 11 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cnccc1Cl | ir: 1 1 1 1 1 4 7 1 0 1 1 1 1 8 15 1 1 1 1 0 0 1 1 2 0 1 1 0 0 1 1 1 1 2 2 4 5 3 1 1 0 1 0 1 4 5 4 1 0 1 1 0 1 2 3 3 2 1 1 0 1 1 1 4 1 1 0 0 2 7 1 0 2 8 5 1 1 1 0 3 3 11 11 6 8 8 27 49 24 3 3 11 3 4 2 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 2 13 9 1 0 1 0 0 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 2 15 1 0 0 0 1 2 3 2 1 1 1 16 11 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 3 2 1 1 1 1 2 2 1 0 1 1 1 2 1 2 1 1 1 11 4 3 5 3 1 1 35 100 79 8 2 1 3 2 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 q 1H J 10 | 85 84 dd 1H J 14 36 | 72 71 d 1H J 37 | 48 48 dd 2H J 8 63 | 28 27 t 1H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1 | ir: 6 3 2 4 4 5 1 4 5 4 7 5 5 3 18 5 4 2 1 2 3 3 1 2 4 2 1 3 4 4 9 8 4 3 2 3 3 1 2 3 3 2 4 8 5 9 12 4 26 3 4 6 6 27 38 35 17 2 6 7 3 0 4 9 7 5 35 10 7 8 5 5 2 1 3 4 2 5 12 6 3 2 5 5 1 6 60 30 13 8 6 12 45 6 6 6 2 4 88 61 32 6 7 3 2 2 3 2 3 4 3 13 100 51 16 4 0 3 7 4 1 4 5 2 1 4 24 14 4 4 7 3 1 3 4 4 2 4 4 5 26 12 5 3 1 4 4 3 11 18 10 4 19 9 6 14 4 4 3 1 6 6 7 2 2 3 2 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 4 2 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 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 3 3 1 1 3 2 1 1 3 3 1 2 3 2 1 2 3 3 2 3 5 3 1 2 5 4 1 4 10 7 2 23 99 42 11 5 6 5 5 3 5 2 2 3 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 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 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 77 76 dq 2H J 14 73 | 73 73 t 1H J 79 | 71 71 m 2H | 69 68 m 2H | 66 65 tt 1H J 9 20 | 27 26 m 4H | 23 23 s 5H | 18 18 tt 2H J 62 78 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(CC(C)C)c(C)nc1CC(C)C | ir: 1 1 0 1 1 5 4 3 0 2 4 3 33 53 19 3 5 2 1 1 2 1 3 11 5 1 0 1 1 1 4 30 3 0 1 0 0 0 0 0 0 1 1 2 8 6 7 7 7 3 1 1 1 1 3 1 0 1 1 0 9 1 1 1 2 5 2 10 10 6 2 1 0 0 1 3 7 6 1 1 0 3 1 1 1 0 1 1 2 2 1 10 100 61 11 8 8 9 2 2 2 2 2 2 3 7 9 16 15 21 27 37 17 3 5 7 14 25 19 33 15 10 10 5 2 3 8 5 2 6 9 13 76 62 11 11 21 7 3 1 5 1 1 3 7 4 21 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 7 6 5 6 3 6 4 7 4 6 6 5 11 11 17 45 12 10 6 1 4 2 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 28 27 d 4H J 79 | 26 25 s 5H | 22 21 dp 2H J 75 151 | 10 9 d 13H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc2ccc(CN3CCCC3)cc2nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1 | ir: 2 3 5 4 0 4 5 3 2 3 4 3 3 4 5 5 3 11 14 14 27 25 10 6 6 5 6 6 2 4 4 3 3 4 5 4 11 6 4 3 3 3 4 6 7 15 16 6 12 13 6 10 6 5 10 6 4 8 5 3 4 17 17 10 10 11 13 7 16 3 3 4 11 10 7 30 4 5 10 7 8 6 10 9 6 5 4 5 4 2 3 3 7 6 3 2 6 3 3 6 3 3 1 2 4 9 2 4 4 4 3 8 3 7 14 8 6 3 5 2 6 3 5 6 5 6 2 6 6 4 4 10 20 12 5 11 6 5 19 4 4 2 5 10 3 2 6 8 3 9 2 10 2 4 3 15 6 6 11 15 23 4 4 3 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 1 1 1 2 2 1 1 2 2 1 1 3 3 3 3 3 2 2 2 3 2 5 7 4 14 18 11 5 2 1 2 3 2 1 2 2 2 2 3 9 11 8 4 19 51 2 3 9 9 15 17 19 11 3 5 35 100 9 3 3 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 3 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 93 92 s 1H | 87 87 d 1H J 14 | 82 82 dd 1H J 14 49 | 79 78 d 1H J 22 | 76 76 m 1H | 76 75 dd 1H J 21 88 | 74 74 m 1H | 69 69 d 1H J 48 | 65 65 s 2H | 37 36 t 2H J 9 | 36 35 dd 1H J 15 126 | 34 33 m 3H | 31 30 ddddq 1H J 16 29 42 57 85 | 29 28 dd 2H J 18 61 | 28 28 s 2H | 20 19 m 1H | 19 18 m 5H | 18 17 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncc(C(O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1 | ir: 5 4 5 4 5 4 4 4 5 3 4 9 9 15 26 15 3 4 4 4 9 6 28 4 4 4 4 10 4 10 46 12 9 5 7 5 6 7 20 21 37 2 4 6 5 1 14 5 6 16 39 11 6 5 4 4 4 5 5 4 13 4 4 5 5 6 25 17 5 8 4 4 3 3 4 4 8 4 9 3 3 3 4 7 43 39 56 18 20 17 26 6 4 4 4 4 3 3 8 7 2 64 0 3 6 17 3 4 5 3 4 5 4 3 3 9 5 7 66 16 11 15 7 4 5 5 6 5 3 4 4 3 5 7 7 7 3 6 43 79 6 5 11 11 4 6 5 4 9 4 4 4 5 17 19 7 3 4 7 1 27 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 4 3 5 9 21 7 12 100 33 16 5 6 5 6 4 76 15 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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; 1HNMR: 86 86 s 2H | 84 84 d 1H J 16 | 80 79 d 1H J 17 | 79 78 m 3H | 77 76 ddt 1H J 15 72 88 | 75 74 m 2H | 63 63 dd 1H J 12 58 | 32 31 d 1H J 57 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Br)c(OC)c2c(Cl)ccnc12 | ir: 13 6 1 2 4 3 2 3 4 4 7 3 4 6 35 27 13 16 2 6 6 4 2 11 27 17 4 10 20 4 3 5 5 9 11 4 4 1 3 4 4 1 4 11 10 0 2 6 3 1 4 8 21 48 62 100 7 5 3 8 25 7 4 6 12 22 40 95 28 20 15 24 26 26 17 11 13 2 3 3 2 1 3 3 3 3 7 21 5 2 4 8 6 16 13 6 2 3 7 11 4 2 3 4 2 3 5 31 5 4 14 72 28 5 3 3 1 6 7 7 2 4 4 4 1 9 6 3 6 3 4 2 1 3 3 2 1 3 4 1 5 24 10 5 29 6 3 1 23 56 7 2 3 7 10 41 12 8 11 50 5 11 21 1 2 3 2 1 2 3 2 1 2 3 2 1 3 4 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 2 3 3 1 2 3 3 2 5 4 3 1 2 4 2 1 2 3 3 4 3 5 18 12 21 36 28 10 6 5 6 3 3 5 2 2 3 3 2 1 2 3 2 2 2 3 1 1 3 3 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 84 84 d 1H J 33 | 75 75 s 1H | 72 71 d 1H J 35 | 40 40 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(OC)c1ncc2sccn12 | ir: 5 4 7 5 7 5 4 5 10 6 5 6 4 4 4 4 4 5 10 6 4 4 4 4 4 4 4 4 4 6 6 4 4 6 35 6 4 9 24 100 15 9 8 5 4 3 4 4 4 4 4 5 10 10 6 4 4 4 4 4 5 5 5 7 5 4 5 12 13 6 27 8 5 8 12 4 4 4 5 5 5 10 8 5 4 4 4 4 5 4 5 6 5 8 6 32 6 10 9 4 4 4 4 4 4 5 4 4 5 4 4 4 4 5 4 5 6 8 5 10 9 7 4 6 6 4 5 13 14 4 2 7 16 38 23 1 0 6 6 2 2 5 5 3 3 5 5 4 7 12 6 9 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 7 5 6 4 5 5 5 4 5 5 6 5 12 17 24 18 30 13 20 45 22 22 9 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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: 76 76 s 1H | 73 73 s 2H | 59 58 hept 1H J 16 | 34 34 d 6H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1ccc(OCCCF)nc1 | ir: 2 2 3 7 5 3 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 3 4 2 2 2 2 5 16 6 6 13 14 2 2 3 2 0 2 3 2 1 8 6 4 3 7 31 51 25 4 0 2 3 2 2 2 4 5 3 3 3 2 21 37 2 3 4 2 2 2 5 5 4 5 17 8 5 26 100 50 32 22 21 5 16 13 8 2 4 4 5 7 2 2 2 1 1 2 2 1 3 11 10 5 2 2 2 1 2 2 2 3 3 3 4 7 5 5 4 2 2 3 1 1 2 2 2 1 2 4 53 18 2 2 1 1 2 2 1 1 2 14 19 1 3 3 2 1 1 2 1 2 15 22 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 3 3 3 2 3 2 2 2 3 2 20 19 2 6 29 10 4 2 3 4 4 5 26 12 2 2 2 1 1 1 1 1 1 1 1 2 2 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 dt 1H J 8 19 | 75 75 ddt 1H J 8 19 89 | 67 67 d 1H J 88 | 48 47 dt 2H J 9 61 | 47 46 t 1H J 50 | 46 45 t 1H J 49 | 42 41 td 2H J 35 76 | 40 40 t 1H J 60 | 22 20 dtt 2H J 51 77 254 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1nnc2nn(-c3cccnc3)cc2c1=O | ir: 2 2 4 9 1 3 2 3 1 1 1 1 3 1 2 1 2 2 4 1 7 4 1 1 1 2 12 4 6 3 3 2 7 6 27 38 3 6 3 4 1 14 2 1 1 2 1 5 13 93 17 2 2 2 3 0 5 1 1 1 3 7 11 9 4 5 3 3 3 40 12 2 3 1 7 2 4 17 4 2 5 6 3 2 1 5 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 2 3 3 8 1 1 13 3 2 4 12 21 9 8 3 1 1 8 6 20 13 6 11 4 3 3 2 6 4 40 9 9 15 24 11 1 11 6 40 11 2 2 1 1 5 96 6 3 1 1 3 6 6 8 100 4 0 21 3 2 2 4 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 1 1 1 1 1 1 2 2 2 7 3 7 9 29 9 7 24 41 7 14 31 7 5 3 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 91 90 t 1H J 17 | 85 85 ddd 1H J 14 21 36 | 81 81 s 1H | 79 79 dt 1H J 19 71 | 76 75 dd 1H J 36 72 | 47 46 p 1H J 66 | 15 14 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 | ir: 5 2 3 2 4 2 4 3 6 3 9 16 4 9 5 5 7 3 1 13 5 6 1 7 5 3 0 2 3 1 1 3 5 2 8 5 3 1 2 6 6 5 9 39 95 31 8 3 7 6 6 4 5 5 55 52 5 31 7 5 8 14 14 21 8 8 3 5 6 28 22 13 5 4 3 16 4 2 2 15 7 18 2 2 5 7 5 1 14 7 3 3 10 11 6 7 2 2 3 5 4 20 1 1 0 2 7 5 4 1 1 2 3 5 8 45 4 4 5 5 4 9 3 3 7 5 20 11 6 12 6 2 1 1 2 2 1 2 2 1 1 2 2 36 19 3 3 2 100 27 39 9 11 19 4 4 5 3 1 0 1 1 3 1 0 1 0 0 1 1 1 0 0 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 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 2 2 1 1 2 2 2 1 5 4 5 1 7 12 29 11 38 41 63 23 36 34 22 7 3 5 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 77 76 m 2H | 76 75 m 2H | 71 70 m 2H | 70 70 ddt 1H J 9 16 48 | 69 69 m 2H | 66 65 dd 1H J 18 73 | 63 63 dd 1H J 48 73 | 53 53 d 2H J 9 | 38 38 s 6H | 36 35 q 2H J 57 | 12 12 t 3H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC[C@@H]1CCCN1C(=O)c1cnoc1-c1ccc(C(F)(F)F)cc1 | ir: 2 6 1 1 2 1 1 1 1 1 2 6 2 1 0 2 3 17 10 9 0 2 2 1 1 2 1 0 1 1 1 0 0 5 2 0 3 1 1 1 1 1 2 2 8 7 4 1 4 6 6 10 34 8 6 18 24 24 27 8 3 4 4 11 12 20 7 6 11 3 12 10 3 2 3 3 1 1 1 1 1 1 2 5 2 3 4 2 5 7 5 5 2 6 4 2 2 3 17 55 9 5 14 23 5 8 8 9 17 16 34 13 100 8 20 20 8 9 8 8 18 13 16 13 15 7 14 17 15 3 9 17 16 22 9 3 3 1 0 1 1 0 0 1 2 1 19 3 3 72 6 3 8 5 2 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 2 13 12 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 3 3 4 3 3 5 6 9 10 6 5 8 10 11 38 89 38 43 40 32 5 7 9 4 1 4 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 78 78 m 2H | 77 77 dq 2H J 14 108 | 41 40 m 1H | 37 36 dddd 1H J 18 30 50 120 | 36 35 m 2H | 34 33 dd 1H J 52 106 | 33 33 s 2H | 21 20 m 1H | 19 17 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1cc(C(C)C(=O)OC)ccc1Sc1ccccc1 | ir: 8 2 4 3 4 5 8 7 10 9 5 3 2 4 1 1 1 1 1 4 5 3 2 1 1 1 2 2 4 6 5 7 2 1 2 8 6 2 3 10 10 4 2 2 2 1 2 4 2 3 2 3 3 5 13 14 10 5 3 0 1 1 2 5 7 3 8 7 15 6 1 2 5 6 11 3 4 5 2 1 3 3 2 4 3 4 1 1 2 2 4 9 5 5 5 6 16 10 8 3 8 2 2 1 1 1 1 2 2 1 2 6 5 13 13 3 6 6 5 7 21 17 25 5 2 2 4 3 4 11 19 7 3 5 9 4 2 1 2 2 12 15 16 37 44 15 9 1 2 10 5 3 3 12 11 0 1 2 1 0 2 7 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 2 2 2 2 1 2 3 3 4 2 3 6 10 8 10 12 10 27 68 100 15 8 5 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 3H | 73 73 m 2H | 73 72 m 3H | 38 37 m 1H | 37 36 m 8H | 15 14 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(Nc2nc(Nc3ccc(O[C@H]4CCOC4)c(C#N)c3)ncc2F)CC2CCCN21 | ir: 2 3 3 13 8 10 3 4 9 6 4 3 3 3 4 3 2 5 12 6 11 4 3 4 4 8 5 2 4 6 3 4 4 5 3 1 3 5 17 18 100 4 3 4 2 1 2 2 3 1 3 5 2 8 13 25 4 2 2 3 2 1 2 2 2 6 3 3 4 5 2 1 2 1 3 3 3 3 1 2 4 1 0 2 2 1 1 3 2 4 5 1 2 4 1 5 4 2 2 1 3 2 1 7 2 22 9 5 6 4 1 6 4 3 4 7 3 3 3 3 4 2 7 7 31 10 7 2 5 2 1 3 3 5 9 2 2 1 1 4 24 10 1 17 2 3 3 68 3 2 2 21 9 44 3 4 5 85 2 2 1 0 2 28 9 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 2 1 1 1 1 2 1 1 1 8 7 5 4 5 10 4 4 1 0 1 1 1 1 1 1 1 0 2 1 1 1 2 2 1 4 4 8 11 49 40 43 8 2 3 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0; 1HNMR: 91 90 s 1H | 80 80 d 1H J 141 | 76 76 d 1H J 22 | 76 75 dd 1H J 21 76 | 70 69 d 1H J 76 | 59 58 dd 1H J 48 82 | 53 52 dtt 1H J 16 33 51 | 43 42 dp 1H J 52 82 | 41 41 m 1H | 39 38 m 2H | 38 38 ddd 1H J 30 49 110 | 35 34 tt 1H J 35 49 | 29 28 m 1H | 28 27 m 1H | 24 23 ddt 1H J 22 68 139 | 22 21 m 2H | 21 20 dd 1H J 51 125 | 20 19 m 1H | 19 18 m 3H | 17 16 dddd 2H J 17 29 61 120 | 12 12 s 2H | 11 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(CCc2cccc3sccc23)cc1 | ir: 4 3 1 1 1 1 2 7 18 14 1 1 7 4 9 11 3 3 2 1 0 1 1 0 0 10 4 7 20 12 41 73 36 6 3 1 1 5 19 67 65 42 13 18 17 26 30 49 24 6 2 1 1 2 2 1 1 2 1 0 1 1 1 1 2 2 1 3 28 24 2 2 2 2 3 6 4 3 7 1 2 2 1 1 1 2 2 1 8 13 21 8 10 6 6 9 12 24 29 37 8 3 1 2 4 5 3 1 2 2 2 8 7 4 2 2 2 1 1 1 2 3 2 3 2 2 1 5 35 34 5 4 5 7 25 38 4 34 46 37 6 24 23 19 11 10 9 4 2 1 3 21 18 4 2 3 8 5 5 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 2 2 2 6 5 4 5 4 4 5 2 2 4 15 32 44 41 100 63 67 100 7 6 5 7 1 5 7 1 0 2 4 2 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 78 77 dd 1H J 14 68 | 76 76 d 1H J 56 | 74 74 d 1H J 59 | 73 72 m 5H | 72 71 m 2H | 31 30 tt 2H J 10 77 | 29 29 ddq 2H J 9 76 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCc2nn(C3CCCC3)c(OS(=O)(=O)C(F)(F)F)c2CC1 | ir: 3 14 15 10 6 6 19 6 16 23 14 12 11 7 4 8 6 4 4 12 4 3 11 5 6 6 4 1 3 4 1 3 3 7 2 1 1 1 1 1 1 3 3 2 2 4 1 0 2 6 1 3 4 1 2 1 1 7 2 3 2 3 2 4 3 1 3 1 7 9 44 9 4 1 4 3 1 1 1 1 1 1 1 1 10 100 15 4 1 2 1 1 1 0 3 2 1 36 35 1 3 3 0 2 3 2 2 2 17 18 3 4 10 8 3 3 2 3 2 9 13 8 2 9 22 5 5 5 2 6 6 9 11 4 6 4 2 11 16 1 1 1 1 1 1 1 8 2 1 2 5 56 2 0 2 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 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 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 2 2 2 2 3 5 4 3 5 3 2 4 4 7 38 17 2 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 47 46 q 1H J 25 | 37 36 m 4H | 30 29 t 2H J 67 | 28 28 t 2H J 61 | 22 21 m 1H | 19 18 m 5H | 18 17 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN(C(=O)OC(C)(C)C)c2ncc(-c3cccc(C(F)(F)F)c3F)s2)cc1 | ir: 33 22 11 18 10 6 10 8 5 8 11 14 18 20 5 11 9 10 6 4 7 3 6 5 6 4 4 4 4 3 3 3 3 4 4 6 7 18 29 18 9 5 3 3 3 11 7 9 21 13 7 7 8 13 15 12 17 7 11 10 8 10 9 12 4 3 4 2 6 15 5 2 2 3 4 2 3 4 6 9 9 7 51 100 27 9 10 54 7 9 8 5 17 4 9 3 4 6 31 32 29 9 2 8 5 6 5 3 3 3 2 3 7 3 0 8 45 9 7 24 8 5 8 4 6 4 6 8 4 6 6 7 8 5 4 14 92 38 8 4 11 11 4 3 2 5 5 20 23 18 19 27 9 4 4 3 3 5 5 1 2 3 6 1 2 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 3 2 3 3 2 2 3 3 3 2 2 2 4 6 5 13 13 14 12 98 28 12 9 3 5 3 3 3 3 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 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 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; 1HNMR: 77 77 ddd 1H J 12 40 82 | 77 76 m 2H | 75 75 dd 1H J 81 116 | 72 72 dt 2H J 9 85 | 69 68 m 2H | 54 54 d 2H J 9 | 38 38 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c(Oc2ccccc2)ncc1F | ir: 1 1 2 1 1 1 2 1 1 2 2 2 1 3 3 2 2 2 3 5 2 3 2 1 1 1 1 2 2 3 9 3 3 5 6 6 9 6 3 3 3 1 17 9 7 4 49 46 15 6 2 0 1 3 1 0 2 2 4 4 11 4 2 1 1 2 1 2 6 12 7 0 2 2 1 1 2 4 2 1 1 1 1 1 1 2 1 2 2 2 1 3 4 5 1 1 2 1 1 1 2 1 0 1 2 2 1 1 2 4 1 1 3 1 1 1 2 1 0 1 2 1 0 1 2 3 2 1 1 1 1 1 1 2 2 13 3 4 2 2 2 11 21 34 14 5 1 3 4 2 71 22 3 1 1 4 2 0 1 4 7 74 9 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 0 1 1 1 0 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 2 2 2 2 7 15 22 8 10 9 6 2 2 1 1 1 1 1 2 1 1 1 2 1 1 3 3 2 2 9 100 61 6 4 1 2 2 2 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 d 1H J 77 | 75 74 m 2H | 74 73 ddt 1H J 14 72 88 | 72 71 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(=O)c1ccccc1OCc1ccccc1 | ir: 4 3 2 3 3 3 2 2 2 4 2 6 4 3 1 1 1 1 1 3 3 2 1 1 2 2 2 2 6 14 6 16 5 2 2 2 3 3 11 41 26 19 18 28 8 0 1 3 2 2 1 3 1 0 2 7 3 1 1 2 1 1 3 4 2 23 13 8 3 7 2 3 2 1 3 4 3 1 2 2 1 1 3 5 4 2 2 2 5 9 4 6 20 12 2 2 2 4 10 5 2 2 13 11 2 1 2 2 1 1 2 2 1 3 2 1 1 2 2 1 2 4 7 6 2 2 3 6 3 3 4 33 0 3 6 13 12 26 5 2 3 17 39 10 5 9 13 30 9 3 5 21 4 2 2 10 2 2 1 1 5 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 2 0 1 2 1 1 2 4 13 3 18 100 28 10 10 4 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 dd 1H J 16 81 | 75 73 m 7H | 73 73 m 1H | 73 72 dd 1H J 13 80 | 51 50 t 2H J 9 | 40 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(CNc1nnnn1C)OCC | ir: 11 21 14 8 4 14 15 20 16 45 41 33 23 8 14 20 13 15 9 12 20 18 6 9 9 3 3 3 2 1 2 2 1 2 1 3 0 1 1 1 2 1 1 3 3 2 3 7 4 5 3 2 2 3 2 1 2 2 1 2 2 2 3 2 2 6 4 5 3 4 10 2 4 3 3 21 9 6 1 2 6 4 5 2 1 0 1 1 0 0 1 1 0 1 2 1 1 1 1 2 0 1 1 1 1 3 5 2 1 1 2 4 14 6 2 3 2 5 11 5 14 13 39 22 17 5 12 5 10 6 7 3 2 4 5 2 0 1 1 1 1 1 6 3 28 4 4 15 15 93 13 9 3 1 2 3 1 1 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 1 0 1 0 0 0 1 1 1 1 1 1 2 2 1 1 1 1 6 3 2 3 3 1 2 2 11 12 4 1 1 2 3 1 1 1 0 1 1 0 1 0 1 3 1 1 1 3 3 3 2 7 6 14 100 92 25 18 10 11 6 4 2 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 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; 1HNMR: 80 79 t 1H J 66 | 50 49 t 1H J 22 | 40 40 s 2H | 39 39 dd 2H J 21 65 | 37 36 dq 2H J 63 113 | 36 35 dq 2H J 64 113 | 12 12 t 6H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc4cc(O)ccc34)c(F)c2)CC1 | ir: 1 2 4 4 4 2 3 3 2 2 2 2 5 7 13 3 2 5 8 8 7 12 24 11 11 9 3 5 4 3 3 20 26 8 5 6 4 6 8 6 8 4 4 3 6 15 23 15 23 14 10 1 6 6 6 32 18 21 5 2 4 3 3 3 6 14 14 32 45 10 6 9 7 9 6 6 4 3 3 3 7 26 19 20 11 4 7 6 8 5 2 2 3 2 3 10 12 10 7 6 5 4 4 2 2 2 2 3 3 4 2 1 1 2 3 2 2 6 2 2 3 3 1 5 14 21 8 4 2 3 3 5 6 5 4 4 2 2 2 2 2 2 15 4 19 47 11 14 49 14 32 29 14 15 12 22 23 28 47 100 15 5 14 6 4 10 11 2 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 2 2 2 1 3 6 2 15 5 9 5 7 43 92 69 26 8 6 7 5 14 61 21 5 2 2 2 2 1 1 16 7 2 2 2 2 2 2 1 1 2 3 0 64 43 2 3 2 1 1 2 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 87 86 d 1H J 49 | 82 82 d 1H J 93 | 75 75 m 4H | 72 71 m 2H | 71 70 m 3H | 70 69 m 3H | 68 68 dd 1H J 21 92 | 20 19 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(OC)C(C)NC(=S)Nc1cccc(Br)c1 | ir: 1 2 2 2 2 1 2 1 0 1 5 2 0 1 3 1 0 1 2 1 1 2 3 1 0 2 3 13 29 6 14 20 16 100 55 43 13 9 5 5 2 1 1 2 2 1 28 31 9 3 3 1 1 2 1 1 2 2 4 4 6 1 2 2 2 2 3 8 11 8 3 2 2 2 4 4 3 4 7 12 2 3 6 3 1 1 8 1 2 1 1 1 1 1 1 1 2 2 2 2 3 4 2 5 16 3 3 1 2 2 2 5 9 10 4 6 5 8 20 10 4 3 4 7 5 4 4 3 2 1 1 2 1 1 1 1 2 1 3 9 22 5 2 3 4 4 4 78 10 3 2 1 24 7 16 4 2 1 1 2 9 17 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 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 2 2 0 1 1 1 1 1 2 2 1 3 4 4 4 9 4 19 26 9 5 6 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 10 22 26 59 24 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 98 98 s 1H | 78 78 t 1H J 21 | 76 76 ddd 1H J 13 21 77 | 73 73 ddd 1H J 13 20 79 | 73 72 t 1H J 78 | 71 71 d 1H J 75 | 42 42 ddt 1H J 16 31 60 | 40 39 dqd 1H J 51 65 75 | 34 34 d 6H J 15 | 14 13 dd 3H J 15 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1CCN(c2nnn[nH]2)CC1 | ir: 16 14 21 13 13 12 12 11 12 12 13 13 11 11 10 11 10 10 11 11 10 10 10 11 11 10 13 15 24 17 12 11 11 12 12 11 11 11 11 11 11 10 12 38 13 13 11 11 11 11 11 10 10 11 11 10 12 11 11 10 11 11 11 12 11 11 11 10 14 11 11 10 11 11 11 11 11 10 10 10 11 11 10 11 12 25 11 12 13 26 12 10 11 11 11 11 13 12 11 13 11 11 10 11 14 12 10 14 14 34 21 12 12 11 10 11 11 11 11 13 16 14 14 15 12 12 10 12 13 21 14 15 13 11 12 17 11 10 10 11 12 13 13 14 20 37 45 18 16 70 26 13 14 3 100 0 11 15 12 7 9 13 11 8 10 12 10 8 10 12 10 8 10 11 10 9 10 11 10 9 10 11 10 9 10 11 10 9 10 11 10 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 10 10 10 10 10 10 10 9 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 10 11 13 11 11 11 11 11 10 12 16 36 9 11 12 11 10 10 11 10 10 10 11 10 10 11 12 13 10 10 11 11 11 11 11 11 12 17 36 24 44 15 11 12 11 11 12 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 43 43 d 1H J 71 | 38 37 ddd 2H J 62 90 139 | 37 36 m 3H | 20 19 dddd 3H J 43 62 88 130 | 17 16 dddd 3H J 43 62 90 132 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn2cc(-c3cccc(F)c3)cc(C(F)(F)F)c2n1 | ir: 3 2 1 3 14 1 2 1 1 3 3 1 1 1 1 2 3 1 1 1 4 1 1 1 3 10 3 2 1 1 1 0 1 2 7 10 3 1 1 2 1 1 1 0 0 1 2 5 41 2 1 7 5 2 1 1 1 0 1 0 1 0 4 17 7 100 67 10 21 3 1 1 4 19 5 9 3 3 3 6 3 1 1 0 1 1 1 14 4 3 6 0 2 6 1 0 1 2 7 48 4 43 2 1 1 1 0 1 1 1 2 2 3 8 2 1 4 2 3 4 2 25 12 18 2 13 19 2 4 7 1 2 1 1 0 1 1 0 1 3 15 2 3 2 1 1 0 1 1 10 11 1 3 3 9 11 1 0 1 1 3 0 0 1 0 0 1 1 1 0 1 1 0 0 1 2 1 1 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 1 0 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 2 2 8 8 9 73 24 15 20 29 11 9 1 2 2 1 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 14 | 82 82 m 2H | 74 73 td 1H J 50 77 | 73 73 m 1H | 71 70 m 2H | 43 43 q 2H J 64 | 14 13 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Br)c2ccccc2c1OC | ir: 9 14 4 3 2 6 11 3 2 2 1 2 2 1 1 3 2 1 6 3 1 2 2 1 1 1 1 2 4 4 2 3 13 9 2 2 5 3 2 2 1 0 3 43 38 3 2 1 3 3 1 0 1 1 1 1 1 1 1 3 3 1 11 3 1 2 4 4 6 2 1 1 2 6 2 2 2 1 0 1 2 5 6 1 1 1 2 6 5 1 1 1 1 6 3 2 1 1 1 1 2 1 1 2 9 1 1 1 1 1 2 2 3 3 2 1 2 1 7 3 2 2 3 2 1 4 5 4 5 7 7 17 5 1 4 2 2 2 3 1 3 4 4 7 12 4 5 5 6 23 17 5 7 2 1 2 1 2 1 1 2 1 0 1 0 2 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 0 1 1 1 1 2 2 3 5 7 15 100 24 9 3 2 3 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 m 1H | 80 79 dd 1H J 26 39 | 80 79 s 2H | 75 75 m 2H | 39 39 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(NCCNCC(O)COc2ccc(OCc3ccccc3)cc2)n(C)c(=O)n(C)c1=O | ir: 5 4 7 4 2 5 10 10 3 11 7 8 8 4 9 6 2 3 5 1 7 5 2 2 2 3 3 8 6 7 9 11 5 6 6 6 24 16 29 5 17 15 6 2 4 8 13 7 36 27 5 4 10 16 30 35 9 7 16 35 26 22 10 1 7 10 7 4 10 6 9 9 5 3 3 2 4 9 5 2 2 2 2 1 2 5 3 5 27 25 6 6 8 4 4 3 5 5 3 2 3 2 2 2 4 4 2 9 5 7 27 21 15 21 43 37 30 27 17 5 9 6 10 10 9 13 16 3 7 11 5 4 3 9 18 24 6 3 4 5 6 4 6 8 4 5 7 5 11 3 2 3 4 19 39 100 6 1 3 4 79 5 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 3 3 3 3 2 2 1 3 2 3 7 27 8 60 25 4 4 3 3 1 6 70 4 1 2 2 1 2 3 3 2 3 14 40 34 7 6 5 12 49 60 17 12 3 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 2 0 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; 1HNMR: 74 74 ddt 2H J 9 15 67 | 74 73 m 2H | 73 73 m 1H | 70 69 m 2H | 69 69 t 1H J 49 | 68 68 m 2H | 51 50 t 2H J 9 | 42 41 dp 1H J 50 59 | 41 40 dd 1H J 50 128 | 40 39 d 1H J 58 | 39 38 dd 1H J 50 127 | 38 37 tt 1H J 50 62 | 34 33 m 8H | 31 30 ddd 1H J 49 62 132 | 29 27 m 3H | 17 17 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(CCC)n1nnc2c(Nc3c(C)cc(C)nc3C)nc(C)nc21 | ir: 1 0 0 1 1 1 4 7 13 4 3 5 6 3 7 7 15 13 5 6 12 11 17 1 1 4 11 8 3 3 4 4 4 2 2 1 1 5 5 4 4 10 25 19 6 2 2 2 1 0 1 1 1 0 1 1 1 0 0 1 1 1 5 2 2 1 2 2 2 1 2 11 14 5 3 1 1 1 1 1 0 1 0 1 1 0 0 0 0 0 0 0 1 1 2 1 1 2 3 1 1 7 4 2 2 1 3 7 7 11 4 7 5 4 12 6 2 4 4 10 8 12 2 2 2 2 3 3 1 10 15 5 5 3 3 6 12 5 6 9 39 15 3 1 1 7 1 16 1 2 24 1 1 3 3 46 42 65 31 11 36 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 2 2 1 1 2 2 3 2 4 3 2 2 2 4 6 6 5 3 5 3 2 1 0 1 1 1 0 1 0 1 0 1 1 0 1 2 2 1 1 3 8 16 100 60 19 8 15 8 2 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; 1HNMR: 84 84 s 1H | 68 67 d 1H J 9 | 50 49 p 1H J 53 | 25 25 s 2H | 24 23 m 9H | 20 19 dtd 2H J 52 64 139 | 18 17 dtd 2H J 53 66 141 | 15 14 dh 2H J 67 120 | 14 13 m 2H | 9 9 t 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cnc(-n2c(=S)[nH]c3cc(C(=O)O)cc(C)c3c2=O)nc1OC | ir: 3 4 6 4 5 8 9 5 4 4 6 5 4 7 5 8 7 15 8 20 22 57 73 14 7 8 9 11 6 12 12 8 48 14 6 4 4 12 15 14 16 8 7 7 8 7 5 6 36 27 3 3 3 3 4 3 3 4 3 3 4 4 6 7 4 9 9 7 21 6 7 13 9 5 5 3 19 65 49 21 4 2 4 4 4 5 11 19 7 3 4 4 4 18 14 6 9 7 4 6 6 3 4 4 20 12 4 5 4 4 4 3 4 9 4 4 10 5 8 3 3 3 3 3 4 16 12 5 3 5 4 11 6 9 90 12 5 8 3 3 4 5 7 53 35 12 17 28 13 74 100 12 5 12 15 5 6 62 36 18 8 0 3 4 18 0 3 5 3 1 2 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 4 3 2 3 3 2 2 3 3 2 3 4 4 4 7 7 12 25 11 4 3 3 3 3 3 3 28 35 5 2 3 3 2 2 3 3 2 3 4 5 3 49 32 1 4 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 83 d 1H J 20 | 80 79 d 1H J 22 | 79 79 s 1H | 40 40 s 3H | 39 39 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cnc2sc(-c3ccccc3)cc2c1NCc1ccc2[nH]ccc2c1 | ir: 3 2 4 8 22 2 3 2 10 3 7 4 3 2 5 3 3 6 2 11 13 11 35 32 25 6 5 18 24 24 19 9 16 9 6 3 3 8 10 4 15 100 8 14 6 4 2 0 1 7 2 3 2 6 9 8 4 8 2 0 5 2 2 3 1 8 7 5 7 10 5 2 2 2 2 5 2 4 6 4 3 2 1 1 2 2 8 3 3 5 8 1 3 3 1 2 2 2 2 4 5 55 4 11 2 3 2 3 3 2 1 2 14 2 2 3 21 11 3 7 6 4 2 8 12 5 3 4 30 10 2 4 4 1 1 16 16 24 37 4 7 10 48 5 4 3 4 3 5 2 50 9 11 13 11 34 34 2 14 0 1 2 2 6 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 23 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 3 2 1 5 8 16 31 36 17 18 14 18 4 4 4 2 3 3 1 2 2 2 2 2 2 2 4 6 18 10 24 69 47 44 11 5 6 3 3 3 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 d 1H J 66 | 88 88 s 1H | 79 78 s 1H | 78 78 m 2H | 78 77 m 1H | 75 74 m 3H | 73 73 d 1H J 73 | 73 72 m 2H | 72 71 t 1H J 46 | 65 64 dd 1H J 22 32 | 47 46 dt 2H J 9 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCN1CCC(O)c2ccoc2C1 | ir: 14 15 15 8 11 9 6 6 3 10 11 8 12 4 5 3 4 6 4 2 1 1 4 6 7 2 2 4 9 14 3 1 2 2 5 4 2 1 1 1 3 3 3 1 1 1 1 1 0 2 2 1 1 2 3 2 2 3 3 3 3 23 10 1 1 1 1 3 3 0 1 1 1 3 4 3 1 2 12 16 5 4 14 35 13 25 9 100 53 10 11 9 5 3 2 2 4 2 0 2 7 10 9 7 3 6 3 2 1 1 1 2 1 2 1 1 2 1 3 3 2 3 1 3 3 2 5 6 3 2 1 2 2 6 3 3 2 1 1 1 1 1 0 4 10 11 2 0 0 1 1 1 2 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 1 0 1 1 1 1 2 1 3 2 1 2 1 3 3 2 4 5 3 8 9 6 3 6 10 9 12 98 80 10 2 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 d 1H J 18 | 64 63 d 1H J 19 | 47 47 m 1H | 38 37 m 2H | 37 37 s 2H | 33 32 d 1H J 55 | 31 30 dt 1H J 78 117 | 29 28 m 1H | 22 21 dddd 1H J 60 75 82 134 | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)C(F)(F)COc1ncccc1Cl | ir: 0 11 20 9 1 13 38 24 3 11 18 7 1 12 17 9 4 13 18 17 11 17 17 7 9 16 15 4 4 15 14 6 8 18 34 13 70 100 57 38 25 26 14 3 8 20 12 3 8 17 11 1 9 18 10 1 9 19 9 0 10 32 21 6 14 19 17 8 20 26 15 5 13 39 42 12 16 17 7 8 22 21 72 94 16 18 7 7 16 16 5 7 15 13 3 8 21 17 4 7 17 13 9 14 17 10 1 8 17 10 1 9 18 9 0 10 19 11 2 12 19 11 4 15 19 9 8 42 40 12 33 28 16 9 6 12 14 18 12 13 14 8 9 21 99 15 5 17 14 3 6 16 14 26 14 19 16 4 7 15 11 2 8 17 10 1 8 17 9 0 9 17 9 1 9 17 8 1 10 16 7 2 10 15 7 3 11 15 6 3 11 14 6 4 12 13 5 4 13 13 5 5 13 13 4 5 14 12 4 6 14 11 3 7 15 10 3 7 15 10 2 8 16 9 2 8 16 9 1 9 16 8 2 9 16 8 2 10 15 7 3 10 14 7 3 11 14 6 4 12 13 6 5 12 13 5 5 12 12 5 6 13 12 4 6 14 11 4 7 14 11 3 8 16 12 12 11 16 12 6 10 15 10 12 21 19 15 33 34 17 12 3 10 15 8 3 10 14 7 4 11 14 7 4 11 13 6 5 11 13 6 5 12 12 5 6 12 12 5 6 13 11 5 7 13 11 4 7 14 10 4 8 14 10 3 8 14 9 3 8 15 9 3 9 15 8 3 9 14 8 4 10 14 8 4 10 13 7 4 11 13 7 5 11 12 6 5 11 12 6 6 12 11 6 6 12 11 5 7 12 11 5 7 13 10 4 7 13 10 4 8 14 9 4 8 14 9 3 9 14; 1HNMR: 84 83 dd 1H J 22 44 | 76 76 dd 1H J 22 79 | 73 72 dd 1H J 44 79 | 59 58 t 1H J 70 | 47 46 tt 2H J 28 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1OCC(Br)C1=O | ir: 0 2 4 3 3 5 7 3 2 9 11 8 4 7 7 8 11 9 13 4 2 4 13 7 17 7 6 2 2 4 3 1 2 10 10 20 6 5 3 3 6 6 6 3 7 5 3 1 2 4 2 0 2 4 2 0 2 4 2 2 4 12 7 2 4 7 7 2 4 3 2 1 3 4 2 1 5 6 1 1 3 3 1 1 3 3 2 3 4 4 1 2 3 4 5 6 8 5 9 12 9 14 4 6 3 3 2 2 3 2 1 2 4 3 3 4 5 10 21 32 20 12 9 12 4 3 1 3 3 4 9 4 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 46 29 100 1 5 3 0 1 4 3 0 1 4 2 0 2 3 2 0 2 4 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 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 0 2 3 2 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 3 1 1 2 3 1 1 3 2 1 1 3 2 1 2 5 4 1 3 3 4 2 4 4 9 24 26 50 10 4 8 10 3 1 4 4 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 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 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 48 48 t 1H J 30 | 42 42 dd 1H J 29 112 | 40 39 dd 1H J 29 114 | 31 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO | ir: 7 7 2 7 7 10 11 4 5 4 3 11 13 8 9 6 10 8 6 8 3 6 3 6 3 4 5 3 3 3 3 2 2 2 1 2 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 2 2 2 4 2 2 2 2 3 4 2 3 2 1 2 3 7 3 1 2 5 14 16 19 26 22 40 17 17 30 13 11 5 3 3 3 3 4 3 3 2 3 3 1 1 2 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 3 3 1 2 3 1 0 1 4 2 0 2 8 18 53 35 100 51 7 4 0 2 2 1 0 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 97 97 dd 1H J 18 84 | 44 44 d 1H J 60 | 44 43 m 3H | 42 41 t 1H J 55 | 41 41 d 1H J 48 | 39 38 m 2H | 38 37 ddt 1H J 48 56 73 | 36 35 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cccc(OCc3ccccc3)c12 | ir: 3 9 6 4 4 5 9 5 5 5 8 5 4 6 7 7 11 11 12 11 5 60 79 44 13 9 6 12 16 8 9 5 16 6 17 9 7 6 20 36 38 15 7 7 6 9 12 23 33 6 4 4 4 10 10 0 30 15 5 6 4 3 5 7 5 4 14 14 8 19 6 7 7 6 5 15 38 29 12 30 17 6 5 5 6 4 7 10 18 15 6 5 5 4 4 4 5 9 11 4 5 4 3 4 4 4 5 4 5 4 3 5 10 14 9 60 9 6 6 16 26 9 7 12 11 25 9 7 5 4 3 5 5 4 7 13 11 6 4 5 20 22 69 48 16 9 7 20 16 9 15 34 6 6 8 6 4 15 18 7 4 3 4 10 9 4 4 4 4 3 3 4 3 3 4 4 4 3 4 5 3 3 11 14 3 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 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 4 5 5 4 4 6 4 4 6 6 7 9 13 21 65 100 33 16 29 15 7 6 7 4 41 22 7 6 5 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 80 79 m 2H | 78 78 s 1H | 77 76 m 2H | 75 75 dd 1H J 12 65 | 74 74 ddt 2H J 8 15 67 | 74 73 m 2H | 73 72 m 2H | 69 68 dd 1H J 11 75 | 52 51 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)C(c1ccc(Br)cc1)N1CCC2(CC1)CN(C1CC1)C(=O)CO2 | ir: 0 1 1 1 1 1 1 1 0 1 3 1 2 3 3 3 2 8 2 4 4 8 13 2 1 2 1 1 2 1 2 1 1 1 2 2 3 3 4 7 3 3 2 1 1 1 2 1 2 3 2 5 7 8 10 30 8 1 2 3 3 2 2 2 2 2 2 4 2 10 3 1 3 2 1 1 1 1 1 1 8 5 3 3 1 2 3 8 9 4 2 3 5 3 2 2 3 3 2 3 2 2 0 1 1 1 0 1 1 1 6 2 1 2 4 2 3 4 7 4 4 3 3 5 3 2 3 12 3 3 3 2 1 1 2 4 3 2 1 1 2 19 1 1 3 1 6 11 5 11 6 9 7 3 1 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 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 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 2 0 1 2 3 1 1 3 2 2 2 6 5 1 8 9 5 100 8 9 2 5 2 2 1 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 2H | 73 72 m 2H | 48 48 qt 1H J 8 14 | 42 42 s 2H | 39 38 p 1H J 56 | 35 35 s 2H | 30 29 ddd 2H J 40 68 126 | 28 27 ddd 2H J 41 69 126 | 22 22 d 3H J 14 | 20 20 ddd 2H J 41 68 132 | 18 17 ddd 2H J 40 68 132 | 12 12 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1cc(N=Nc2ccccc2COC)ccc1N | ir: 9 11 24 20 8 8 11 4 4 8 10 16 18 9 2 3 6 4 2 2 2 1 2 2 3 2 1 1 1 1 1 2 3 2 4 6 5 2 3 3 4 5 20 15 2 1 3 4 3 1 1 3 3 1 13 7 4 12 6 1 2 2 1 1 2 2 1 1 21 8 2 8 2 3 2 5 5 18 4 3 1 0 1 1 1 1 0 0 1 5 6 3 1 1 3 2 1 1 1 1 3 4 23 6 1 1 1 1 3 1 0 0 1 0 0 2 1 2 1 1 1 1 2 1 1 1 0 0 0 0 0 0 0 0 1 1 6 2 2 1 0 1 1 3 4 3 1 1 7 2 3 9 4 13 13 7 22 29 2 2 1 1 1 9 1 1 1 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 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 1 1 0 0 0 1 1 0 1 1 1 1 1 1 6 3 9 25 13 5 1 0 0 0 0 0 0 1 0 0 0 0 1 0 2 4 25 2 1 1 0 0 1 1 2 2 7 81 100 13 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 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; 1HNMR: 78 77 dd 1H J 12 74 | 76 76 dt 1H J 9 20 | 76 75 dd 1H J 21 78 | 75 74 td 1H J 18 72 | 74 73 ddt 1H J 9 18 71 | 73 72 td 1H J 12 71 | 69 68 d 1H J 78 | 52 52 s 2H | 47 47 d 2H J 7 | 44 43 d 2H J 7 | 34 34 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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