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Cc1cnc(NCCc2cccc(COCCN(C)C(=O)OC(C)(C)C)c2)c(=O)n1CC(=O)O | ir: 2 3 3 5 4 12 12 7 11 10 17 34 37 16 8 21 20 28 14 37 57 41 21 32 38 23 11 14 12 10 12 8 17 10 4 5 4 8 15 2 2 4 3 4 5 20 7 10 4 5 6 8 3 1 2 2 1 1 1 2 2 2 2 3 4 2 4 4 3 5 6 22 7 2 5 5 11 31 51 28 8 10 10 5 6 2 3 8 4 2 1 4 7 3 4 4 4 11 28 9 5 6 2 4 2 1 2 3 4 4 3 4 6 6 1 2 1 6 5 6 20 31 36 13 33 14 13 27 7 27 16 15 17 3 5 6 9 30 3 5 12 8 9 18 5 14 16 14 21 26 15 42 8 1 3 9 2 3 3 1 2 2 0 0 0 0 0 0 0 1 0 1 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 1 1 2 2 2 1 2 2 1 5 5 2 2 2 5 4 6 13 11 6 15 36 17 6 19 6 3 3 3 8 13 100 15 4 4 1 2 3 2 0 0 2 2 4 25 100 49 17 6 7 7 3 3 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 m 2H | 72 71 m 1H | 71 71 m 2H | 69 68 q 1H J 16 | 45 45 s 2H | 44 44 t 2H J 9 | 37 37 m 5H | 34 33 t 2H J 65 | 29 29 s 3H | 28 28 tt 2H J 9 49 | 23 23 d 3H J 14 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCc1ccccc1)N1CCC([C@@H]2C[C@H]2CCO)CC1 | ir: 5 2 6 5 4 4 11 11 6 4 5 3 3 3 3 3 2 1 1 1 5 1 1 1 1 1 1 2 4 2 2 1 1 1 2 0 1 2 10 31 21 3 3 3 2 1 1 2 1 1 1 1 1 1 1 1 2 1 3 4 2 1 1 2 2 2 5 10 4 3 1 1 3 2 1 2 2 2 3 1 3 2 2 4 5 5 9 12 24 12 25 23 5 4 3 2 2 3 4 1 0 2 2 2 1 1 2 2 2 2 3 4 18 6 6 4 3 3 4 7 3 10 5 4 3 3 3 3 3 2 2 2 2 3 5 10 12 4 3 3 1 2 9 8 19 1 1 2 1 2 39 30 2 1 1 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 2 3 2 3 2 2 4 3 4 5 2 3 2 3 12 22 16 8 75 18 8 7 7 8 4 25 100 14 9 4 4 4 1 2 1 2 2 1 2 3 1 2 1 1 2 2 2 2 2 2 1 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 5H | 52 51 s 2H | 37 34 m 6H | 24 24 t 1H J 58 | 18 17 m 3H | 17 16 dtt 1H J 27 55 82 | 16 15 dddd 2H J 54 62 88 125 | 15 14 ddt 1H J 42 71 132 | 9 8 m 1H | 9 7 m 2H | 7 7 ddd 1H J 60 68 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(Cc1cccc(-c2ccc(C=C3SC(=O)NC3=O)cc2)c1)C(=O)OC(C)(C)C | ir: 4 2 3 1 1 1 2 2 1 2 6 6 2 3 3 3 1 1 3 1 2 2 1 1 0 1 1 0 2 2 1 2 2 2 3 1 4 2 2 3 1 1 1 1 3 3 19 100 57 5 1 0 1 2 2 4 4 2 2 1 1 2 1 0 1 1 1 1 1 2 2 1 2 1 0 0 1 2 2 1 1 1 1 0 1 3 1 0 1 1 3 1 1 2 3 1 1 1 1 2 2 1 1 6 6 1 0 0 1 1 0 1 2 2 1 1 2 2 2 5 9 5 1 7 7 4 3 2 1 3 4 2 3 4 2 1 1 1 2 2 4 1 1 9 3 1 11 2 2 2 4 19 4 2 1 1 1 1 2 41 5 2 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 2 1 1 1 0 1 1 1 1 1 1 1 3 10 9 6 32 8 4 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 2 1 1 1 3 55 2 1 1 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 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 1 0 0 1; 1HNMR: 88 88 s 1H | 78 78 s 1H | 77 76 m 4H | 75 75 m 2H | 75 74 t 1H J 78 | 73 73 m 1H | 44 44 t 2H J 8 | 34 33 q 2H J 74 | 15 14 s 8H | 13 12 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1ccc(CNC2CCN(C(=O)OC(C)(C)C)CC2)cc1 | ir: 1 2 3 3 16 8 3 2 2 6 5 10 3 3 2 1 0 1 6 4 2 2 1 1 10 1 1 0 2 3 1 2 3 5 1 1 3 1 2 1 1 12 15 20 6 3 4 2 3 1 1 3 6 7 10 15 6 17 8 3 4 3 2 4 3 1 1 1 3 4 7 11 8 3 3 2 3 9 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 3 3 10 2 3 3 2 3 1 4 6 7 11 4 1 2 4 1 3 3 6 11 3 15 8 7 9 8 6 2 7 3 5 2 8 6 18 22 4 2 5 23 8 8 12 3 2 1 1 2 1 1 5 7 2 2 2 4 41 6 0 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 1 1 1 1 3 1 0 1 2 3 1 1 2 2 1 2 3 26 5 16 8 8 3 2 3 1 1 1 1 1 1 1 2 1 1 2 29 4 12 86 100 15 12 2 1 2 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 2H | 73 73 dq 2H J 9 79 | 39 38 dt 2H J 9 54 | 37 36 ddd 2H J 60 87 130 | 34 33 ddd 2H J 60 87 130 | 31 31 s 1H | 30 30 dp 1H J 40 68 | 26 25 dt 1H J 53 68 | 21 20 dddd 2H J 41 60 88 128 | 18 17 dddd 2H J 40 59 86 128 | 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)C[C@@H](c1cccc(O)c1)C1CCC1 | ir: 4 2 1 2 0 1 2 1 1 2 3 1 1 1 1 0 0 1 2 1 2 1 5 1 0 1 1 0 0 1 1 2 3 1 0 0 0 1 0 0 0 0 1 1 1 1 2 8 4 2 3 1 1 1 0 1 0 1 1 0 1 1 1 3 2 2 2 7 1 1 1 0 1 2 1 2 2 1 2 3 3 5 16 19 13 1 1 1 2 0 1 1 1 0 1 1 1 3 2 1 3 4 5 2 2 1 1 5 3 4 2 1 1 1 2 1 1 1 1 1 3 1 1 2 3 4 4 3 3 2 1 2 2 2 1 2 3 0 1 3 8 2 2 4 17 14 2 1 1 0 0 1 5 1 1 16 1 0 1 0 1 10 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 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 3 1 1 1 2 3 6 3 7 27 7 2 1 1 2 1 4 100 7 1 2 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 s 1H | 72 71 t 1H J 81 | 71 70 ddt 1H J 9 20 80 | 67 67 ddd 1H J 12 21 82 | 67 66 td 1H J 7 22 | 36 35 s 2H | 32 31 m 1H | 28 28 dd 1H J 71 167 | 26 26 dd 1H J 71 167 | 22 21 dp 1H J 53 86 | 19 17 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2ccccc2n1CCCNC(=O)OC(C)(C)C | ir: 12 38 15 13 11 3 6 7 11 12 4 6 4 3 3 2 3 2 8 2 5 9 2 3 5 16 14 6 11 2 6 4 12 20 8 11 19 23 71 18 27 58 86 4 3 1 3 3 7 7 12 4 3 1 2 2 2 2 2 2 2 6 3 3 3 1 2 2 4 2 4 2 2 8 7 13 4 1 2 2 1 1 1 5 3 1 1 1 1 2 2 9 12 3 5 3 9 7 5 10 7 4 4 2 2 4 9 8 5 17 32 10 6 6 4 27 7 12 17 11 11 17 13 7 3 3 6 7 8 8 15 14 73 3 3 16 7 5 3 34 41 4 29 20 23 21 59 69 25 92 13 58 2 7 18 1 2 10 10 1 2 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 0 1 2 1 0 1 1 1 1 1 2 1 1 2 2 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 3 2 2 6 4 3 2 4 5 3 2 3 3 3 1 5 23 30 10 9 100 22 35 6 6 3 3 3 2 2 1 3 6 5 5 3 3 2 1 2 6 8 10 35 85 25 21 21 5 4 3 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 | 76 76 td 1H J 18 66 | 74 74 d 1H J 22 | 74 73 m 2H | 51 51 t 1H J 41 | 42 42 t 2H J 57 | 38 38 s 3H | 32 32 td 2H J 41 53 | 20 19 p 2H J 55 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1nn(C)c(=O)n1-c1cccc2ccc(O)cc12 | ir: 1 3 1 2 3 1 1 2 1 1 1 1 3 1 2 2 5 2 1 1 1 2 1 1 1 1 4 1 1 1 3 1 1 2 0 0 0 0 0 3 1 0 1 2 4 2 1 1 3 1 1 0 0 1 1 3 14 1 1 1 1 0 0 0 0 3 2 0 2 5 4 1 3 1 1 2 3 3 2 39 20 5 8 3 3 3 1 1 1 4 3 1 0 2 5 2 1 5 1 1 0 4 4 2 6 4 1 1 5 1 2 1 3 2 8 6 1 2 1 3 1 0 0 0 1 3 1 4 4 2 1 1 1 0 0 0 4 2 3 3 1 1 9 3 1 2 0 0 1 0 0 0 0 1 17 9 1 6 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 1 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 1 0 1 0 0 1 1 2 3 1 5 33 11 3 2 1 1 1 0 100 5 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 s 1H | 78 78 m 2H | 77 76 dq 1H J 7 79 | 75 75 d 1H J 25 | 74 74 t 1H J 77 | 70 69 dd 1H J 22 87 | 39 39 s 3H | 36 36 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)c1ccc(OC)c(N)c1 | ir: 3 6 2 18 9 28 7 12 14 6 7 6 3 4 4 3 3 3 8 7 8 9 7 5 2 3 6 1 1 3 3 1 4 14 19 6 12 16 73 18 41 77 6 0 2 3 2 1 2 3 2 1 2 3 6 1 6 3 3 2 3 3 4 6 10 15 13 3 6 3 2 1 2 3 2 3 4 4 4 1 5 7 4 3 2 2 1 2 3 2 1 2 5 4 3 2 3 10 8 2 2 1 2 2 7 3 5 2 2 2 0 1 3 2 0 2 3 2 1 3 4 3 3 5 10 7 2 3 3 1 1 2 3 1 1 2 3 1 1 3 3 3 35 14 19 8 15 9 8 14 14 19 15 10 6 20 24 32 41 5 2 1 2 3 2 1 2 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 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 1 1 1 2 1 1 1 2 2 1 1 2 2 2 2 3 2 0 2 3 3 2 4 8 18 13 16 6 3 1 3 2 1 1 2 2 1 1 2 2 2 2 13 53 24 19 7 6 4 14 6 19 5 3 12 100 81 33 5 3 2 2 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 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 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 75 75 dd 1H J 22 84 | 74 74 d 1H J 22 | 70 70 d 1H J 83 | 66 65 q 1H J 51 | 47 47 s 2H | 38 38 s 3H | 30 30 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@H]1c2ccc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)cc2CN1C(=O)OC(C)(C)C | ir: 31 10 12 12 4 6 9 20 9 5 15 9 7 4 3 2 1 2 4 14 7 7 4 2 4 2 1 1 1 1 1 3 8 2 3 2 3 10 8 19 45 25 8 2 2 2 2 3 3 1 2 1 1 1 5 5 8 7 5 7 5 4 9 3 1 4 4 4 9 12 3 2 21 6 2 3 5 3 4 2 16 18 7 2 11 12 7 3 22 78 27 13 6 12 3 17 6 5 5 5 11 10 26 11 13 22 15 8 4 4 8 16 4 4 2 2 4 4 8 10 7 16 16 8 6 4 4 10 4 14 23 10 8 15 12 33 8 1 0 3 9 37 2 4 50 27 53 24 4 3 6 40 14 3 2 5 2 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 2 3 2 3 9 2 2 2 4 3 9 11 36 30 20 8 100 11 4 4 2 1 1 1 1 1 1 1 1 1 2 2 2 4 3 1 1 3 6 21 29 33 7 4 1 1 2 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 79 79 dt 1H J 8 18 | 78 77 dd 1H J 20 90 | 75 74 t 1H J 61 | 74 73 dd 1H J 7 89 | 47 47 dd 1H J 9 134 | 47 46 m 2H | 35 34 dd 2H J 45 61 | 33 32 ddd 2H J 66 92 127 | 32 31 ddd 2H J 65 93 128 | 29 28 s 2H | 24 23 h 1H J 72 | 20 19 dddd 2H J 56 66 93 121 | 18 16 m 4H | 15 14 s 7H | 10 9 ddd 6H J 15 72 189 | 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](Cc1cc(I)ccc1OCc1ccccc1)C(=O)OCc1ccccc1 | ir: 9 17 4 4 2 5 6 6 11 7 4 5 1 2 3 4 3 3 4 4 4 2 4 3 2 6 4 13 7 58 24 52 17 8 4 18 9 12 13 38 67 6 2 7 3 2 2 3 2 0 1 4 3 78 7 2 2 6 3 2 2 4 2 3 2 2 8 14 9 10 6 4 7 3 3 2 5 4 8 2 4 3 1 2 1 2 3 5 14 14 4 4 2 3 2 4 4 14 6 6 7 5 3 3 2 3 3 4 5 9 4 2 4 4 8 20 8 3 5 10 5 5 2 3 4 3 4 4 5 7 6 8 7 3 14 19 5 4 4 3 4 27 96 100 15 6 10 15 9 60 12 5 7 3 3 1 1 2 2 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 3 2 2 3 2 3 2 2 2 4 2 10 16 16 10 27 93 52 23 12 3 3 6 3 4 2 2 2 1 2 2 2 2 2 1 1 2 3 6 5 37 83 16 3 2 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 dd 1H J 22 84 | 74 74 ddt 3H J 8 14 68 | 74 73 m 7H | 73 73 dd 1H J 18 41 | 73 73 m 1H | 67 66 d 1H J 85 | 59 58 d 1H J 86 | 52 51 m 2H | 51 50 t 2H J 8 | 45 45 dt 1H J 74 86 | 33 32 ddd 1H J 7 73 152 | 31 30 ddd 1H J 9 74 154 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Br)cnc(N)c1Br | ir: 3 2 2 2 3 2 1 3 3 3 1 2 3 2 1 2 1 10 16 6 3 2 1 1 2 1 1 3 3 1 0 1 1 1 1 3 2 7 13 9 1 4 2 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 1 1 1 1 0 0 0 1 2 5 1 0 0 1 4 0 0 0 0 0 1 1 0 0 1 0 0 0 0 1 1 0 0 0 1 0 0 0 0 1 1 1 1 1 0 0 0 0 1 1 2 1 1 0 0 1 0 1 3 0 1 3 32 2 4 13 5 2 1 0 11 2 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 0 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 3 11 1 0 0 0 0 0 1 0 0 1 2 100 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 52 52 s 2H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NNC(=S)Nc1cccc(SCc2ccc(-c3ccccc3)cc2)c1 | ir: 2 2 1 4 4 1 1 2 1 1 3 9 4 2 2 2 1 1 1 1 2 6 4 2 2 2 2 10 17 35 34 25 45 28 15 13 32 11 8 11 14 25 25 9 3 4 14 32 13 3 2 2 1 4 3 3 26 13 4 8 20 19 23 23 31 18 22 33 23 3 17 7 4 1 2 2 2 4 6 4 3 5 11 23 44 18 13 10 14 8 2 1 2 1 1 2 2 2 3 3 12 3 5 7 21 8 2 1 1 4 1 3 1 1 1 1 5 4 9 1 2 4 1 4 6 5 4 2 4 1 3 6 19 55 91 27 22 5 4 8 12 24 41 16 4 3 6 4 5 6 33 26 28 9 11 4 3 1 2 2 6 7 2 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 0 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 3 4 4 8 45 41 57 2 16 4 4 3 3 1 2 2 3 3 7 15 45 16 7 12 8 5 23 35 92 100 40 23 17 7 2 1 1 1 0 1 1 1 1 1 1 2 2 1 3 3 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 t 1H J 34 | 77 77 t 1H J 21 | 76 75 m 5H | 75 74 m 2H | 74 73 m 4H | 72 72 ddd 1H J 12 22 70 | 44 43 d 2H J 35 | 43 42 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(CNC(=O)c2cc(N3CCC(=O)CC3)nc3c2cnn3C(C)C)c(=O)[nH]1 | ir: 4 5 3 2 4 6 3 7 8 10 10 11 10 5 6 2 5 10 30 5 3 3 3 14 19 15 10 3 4 16 6 6 15 18 37 27 12 27 30 58 26 17 8 3 6 4 20 35 44 28 35 21 17 13 17 9 13 2 2 3 7 2 2 4 6 15 13 25 25 14 6 7 6 10 10 15 10 10 3 3 1 2 4 10 5 7 4 9 4 3 4 3 1 3 13 16 29 43 18 16 18 7 6 6 7 15 8 5 7 13 17 4 4 4 11 7 7 20 8 13 11 8 22 37 41 10 12 9 5 16 3 5 9 3 11 11 60 21 6 4 2 5 20 90 52 33 18 100 48 28 16 3 4 2 4 0 3 8 18 4 41 31 18 40 4 6 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 4 4 1 2 2 7 4 7 5 4 6 6 4 5 23 26 14 24 45 12 11 4 3 2 3 1 2 1 1 1 2 1 1 4 2 3 3 3 4 19 13 35 22 48 40 15 8 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 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 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 98 97 s 1H | 84 84 s 1H | 81 81 t 1H J 57 | 72 71 s 1H | 60 59 p 1H J 12 | 49 48 hept 1H J 50 | 44 43 d 2H J 57 | 37 36 m 4H | 28 28 m 4H | 24 24 d 3H J 13 | 21 21 d 3H J 9 | 15 15 d 6H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C)c2c(c(C)c1NC(=O)CC(C)(C)C)C(c1ccc(C(C)C)cc1)CO2 | ir: 1 3 5 3 1 2 1 1 1 2 2 1 1 2 5 3 4 6 16 6 7 10 20 9 34 7 9 17 15 12 5 3 5 12 14 7 5 7 4 2 5 21 15 21 7 7 4 6 7 4 2 5 5 11 12 40 6 2 3 1 3 5 6 1 1 2 3 2 4 31 5 0 1 2 1 1 2 3 1 1 2 2 1 5 2 1 1 1 2 1 1 1 2 2 63 3 3 2 1 1 2 2 1 1 2 3 6 7 11 3 1 2 4 6 3 9 6 5 6 12 6 3 5 8 3 7 13 4 3 5 11 11 3 1 1 3 3 3 1 2 5 1 4 6 20 50 56 39 14 15 6 3 4 6 1 2 14 3 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 4 2 3 2 2 2 2 2 1 3 0 9 7 8 16 29 14 24 18 12 6 3 1 3 2 2 2 3 2 1 0 2 2 1 0 2 2 1 1 8 19 100 36 5 5 4 3 4 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 87 s 1H | 72 71 m 5H | 46 46 m 1H | 45 45 dd 1H J 37 110 | 43 42 dd 1H J 38 109 | 29 28 m 1H | 25 24 s 2H | 24 23 s 3H | 22 21 d 7H J 40 | 13 12 d 7H J 66 | 10 10 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Sc2ncc(Sc3nnc[nH]3)nc2C(=O)Nc2ccn(C)n2)cn1 | ir: 2 3 3 6 2 3 4 3 1 4 11 28 6 8 2 3 4 3 9 5 2 2 2 1 2 2 11 10 9 8 10 4 11 24 5 1 20 5 2 0 1 4 2 0 2 3 6 1 8 11 11 1 14 57 77 98 38 14 6 5 4 20 3 5 3 3 2 4 4 23 6 3 3 4 2 3 9 6 2 2 2 2 1 1 2 2 2 2 6 4 5 3 3 19 17 9 8 3 13 4 4 2 2 2 1 3 6 2 3 2 1 8 4 12 2 2 2 2 2 7 2 3 3 6 3 2 3 2 3 2 2 3 4 19 4 7 26 11 5 2 2 4 4 3 7 100 22 42 16 7 16 14 13 2 4 19 5 13 85 18 4 1 2 3 2 1 2 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 2 3 3 2 2 3 4 3 5 8 5 13 23 14 10 4 7 4 3 2 2 2 2 1 2 2 2 1 3 2 2 4 5 12 22 11 41 44 8 13 6 3 2 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 2 2 3 3 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 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; 1HNMR: 88 88 s 1H | 87 86 m 2H | 74 74 dd 1H J 19 74 | 73 73 m 1H | 71 71 dd 1H J 8 73 | 62 62 d 1H J 31 | 39 38 d 3H J 7 | 25 25 d 3H J 7 | 11 11 d 1H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(OCCCOc2ccc(-c3nnn[nH]3)cc2Cl)ccc(C(C)=O)c1O | ir: 5 5 1 5 7 5 1 4 5 4 3 5 6 5 3 5 7 3 3 4 7 4 2 5 7 3 6 11 8 4 10 7 5 2 7 5 5 1 4 6 7 17 6 9 28 56 16 12 11 0 3 6 4 2 13 19 7 4 4 7 3 2 3 5 3 3 5 16 13 8 14 9 4 1 5 5 5 2 4 24 9 2 6 8 17 81 20 6 3 12 8 7 3 3 7 5 2 3 6 4 3 3 5 3 1 4 5 4 1 5 7 6 6 10 7 5 5 6 9 4 1 4 7 6 16 13 26 16 7 9 8 3 2 4 15 6 3 5 6 6 11 17 6 4 5 17 10 5 54 34 7 5 4 10 48 8 3 5 3 2 5 12 3 4 3 5 3 0 2 5 2 0 3 5 2 0 3 5 2 0 3 4 2 0 3 4 2 1 3 4 1 1 3 4 1 1 3 4 1 1 3 3 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 5 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 4 2 2 4 4 1 2 4 3 1 2 4 3 1 3 5 4 2 3 7 5 3 3 4 4 4 9 5 15 9 22 67 32 7 4 5 3 1 4 100 45 4 4 4 2 1 3 4 2 1 4 4 4 12 7 7 10 21 19 15 4 3 6 4 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1; 1HNMR: 79 78 dd 1H J 22 88 | 77 77 d 1H J 21 | 77 76 d 1H J 82 | 71 71 d 1H J 87 | 66 66 d 1H J 84 | 42 41 dt 5H J 64 234 | 29 28 t 2H J 64 | 26 26 s 3H | 24 23 p 2H J 64 | 17 16 qt 2H J 63 74 | 11 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)NCc2cc(-c3ccccc3)ccc21 | ir: 2 4 4 4 2 7 5 3 1 4 6 2 2 3 3 3 4 4 45 2 8 6 5 4 2 15 7 3 4 15 43 19 25 7 7 5 11 15 38 43 32 73 13 6 5 7 3 3 3 3 5 3 10 23 10 11 6 7 6 8 4 4 2 0 3 13 38 55 12 9 5 5 3 3 3 6 3 2 3 3 2 2 2 2 2 2 2 5 34 3 2 6 7 16 6 3 6 3 3 11 2 2 2 1 2 2 2 2 9 7 6 3 3 3 4 3 4 7 4 7 5 9 11 7 4 5 5 8 23 13 7 7 3 4 3 20 3 3 4 3 9 9 17 42 100 73 10 15 12 11 15 15 11 32 8 6 3 2 10 17 6 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 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 2 1 1 2 2 1 1 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 3 3 3 3 3 3 7 5 5 7 13 11 25 56 30 8 4 10 2 2 2 2 2 3 2 2 2 4 3 4 3 4 5 10 5 19 15 67 97 21 13 7 3 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 2 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 1 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 76 74 m 9H | 74 73 m 1H | 70 69 tt 1H J 22 121 | 69 69 dq 1H J 9 18 | 69 69 dq 1H J 9 19 | 67 67 t 1H J 45 | 56 56 m 1H | 47 46 m 2H | 44 43 dq 1H J 59 77 | 37 36 m 2H | 14 13 d 3H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
[N-]=[N+]=Nc1ccc(C(=O)NCCNC(=O)COc2ccc(C=O)cc2)cc1 | ir: 11 5 15 8 3 4 11 8 13 7 12 13 20 14 6 7 14 25 17 11 4 11 24 29 6 5 4 4 9 7 10 15 8 6 8 11 31 14 31 20 15 31 69 50 36 18 18 12 23 25 16 17 24 58 59 22 12 0 15 6 3 3 3 9 32 47 45 4 9 11 6 4 3 4 3 3 3 7 4 4 2 2 3 3 4 4 4 5 7 11 9 7 5 12 5 10 14 7 10 16 9 7 4 5 9 11 3 5 2 4 5 10 11 8 6 3 3 5 5 8 14 23 25 35 21 15 15 7 7 6 4 3 3 2 3 4 4 4 5 7 17 39 17 100 92 50 80 63 36 65 20 5 22 16 10 7 3 4 3 3 3 3 4 15 3 3 3 3 3 48 7 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 3 8 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 3 2 2 2 3 2 3 15 4 3 7 4 5 5 3 4 3 3 3 4 11 12 17 27 65 39 45 29 9 5 5 5 3 3 3 3 3 3 2 4 4 4 4 5 7 20 29 51 65 44 71 31 15 6 3 4 3 2 2 2 2 2 2 3 2 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 99 98 s 1H | 78 77 m 2H | 77 77 m 2H | 76 75 t 1H J 53 | 71 71 m 2H | 71 70 m 2H | 66 66 t 1H J 50 | 45 44 s 2H | 36 36 dt 2H J 44 52 | 34 33 q 2H J 45 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1=CC2C(CC1)C2(C)C | ir: 3 6 5 3 1 1 1 1 1 2 2 4 3 2 19 9 18 3 0 1 1 3 1 1 1 1 1 1 1 1 0 1 3 2 3 2 4 4 2 2 6 5 4 13 4 10 2 1 1 2 2 3 7 3 2 1 1 2 1 10 10 8 13 10 6 4 9 7 15 6 11 11 7 3 2 1 2 2 1 1 1 0 1 1 0 0 2 2 3 17 18 5 3 2 2 2 2 2 1 1 0 1 5 3 3 2 0 1 1 2 3 4 3 3 4 20 17 28 13 24 15 6 4 3 5 5 4 5 3 2 2 1 3 8 6 10 2 1 1 1 1 1 2 4 11 6 3 2 2 1 1 1 1 12 4 7 1 1 1 1 2 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 5 2 5 3 2 2 5 6 3 4 5 4 1 12 37 24 100 36 38 22 10 2 0 1 2 1 1 1 1 1 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 55 54 dtt 1H J 9 18 63 | 21 20 m 2H | 17 16 t 3H J 13 | 17 16 dddd 2H J 10 59 67 73 | 15 15 dddt 1H J 15 27 54 92 | 11 10 ddp 1H J 15 44 82 | 11 10 t 6H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(Cl)c(-c2nc3c(Cl)cccc3[nH]2)c1 | ir: 6 5 4 5 7 5 4 6 9 6 7 14 13 14 16 12 11 11 20 21 35 100 74 9 10 7 11 16 8 12 5 6 6 4 4 16 8 45 9 21 7 3 4 8 7 0 31 21 4 9 6 5 6 6 21 19 6 7 5 5 6 5 5 5 5 5 5 5 6 6 8 6 8 10 14 9 16 26 38 40 15 6 10 11 9 7 13 12 10 6 6 9 7 5 5 5 4 5 5 5 5 5 8 7 6 5 7 5 3 16 8 5 5 5 5 5 7 10 22 9 6 5 5 6 7 7 6 5 5 7 12 5 5 5 6 5 5 8 15 7 16 15 9 7 24 11 18 13 9 5 5 27 36 11 7 5 6 6 5 7 14 5 5 5 9 11 5 4 5 5 5 4 5 5 5 4 5 6 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 7 6 5 5 5 5 5 4 5 6 5 5 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 6 6 4 6 7 6 11 28 85 25 16 7 7 7 5 6 8 27 94 59 5 7 7 5 4 5 5 5 5 5 6 6 9 12 11 25 13 10 7 7 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 85 85 d 1H J 15 | 80 79 dd 1H J 15 83 | 76 75 d 1H J 83 | 74 74 dd 1H J 13 90 | 73 72 dd 1H J 13 88 | 72 71 t 1H J 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1CN(C(=O)c2ccc(Cl)s2)CO1 | ir: 2 2 2 2 2 2 2 3 3 2 3 5 5 6 5 4 3 5 5 9 11 26 23 8 11 3 3 2 2 2 2 1 2 2 2 3 2 2 2 2 8 7 4 2 3 3 2 1 2 2 2 1 2 2 2 2 2 3 2 2 4 3 5 2 2 2 2 1 2 2 2 2 2 2 4 5 5 6 9 23 13 8 4 3 3 3 3 2 2 3 3 3 2 3 2 3 3 3 2 2 2 2 1 2 2 2 2 6 2 3 1 2 2 2 2 4 9 5 4 2 2 2 2 2 3 2 1 3 4 4 3 3 3 3 4 6 2 2 2 2 2 2 3 3 3 2 2 8 12 3 10 4 2 2 2 2 2 2 2 2 2 1 1 2 1 1 2 2 2 1 2 2 2 3 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 1 1 1 1 2 1 1 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 3 2 2 4 7 5 3 0 7 13 71 100 36 8 4 4 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 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 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; 1HNMR: 73 73 d 1H J 71 | 72 71 d 1H J 71 | 53 52 d 1H J 95 | 52 51 d 1H J 93 | 47 46 t 1H J 27 | 40 39 dd 1H J 25 119 | 37 37 dd 1H J 28 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 | ir: 3 2 1 1 1 1 2 2 2 2 0 2 2 2 2 1 3 2 1 2 4 3 5 6 3 6 8 3 4 9 7 5 4 1 2 2 3 4 11 36 33 24 8 4 3 2 2 2 2 2 3 2 1 2 1 2 13 11 2 1 1 1 1 2 2 1 1 1 3 2 3 3 3 3 4 3 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 2 2 3 3 2 2 1 1 1 1 1 1 2 1 2 5 6 3 4 6 5 10 11 10 7 3 11 12 4 8 5 3 6 2 2 2 2 4 3 3 3 3 3 10 100 26 30 15 15 27 6 5 6 7 8 4 2 2 2 2 1 1 1 1 1 1 1 2 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 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 2 1 1 2 1 4 12 8 12 37 59 54 9 5 2 1 1 1 1 2 1 2 1 1 1 2 3 3 3 2 2 3 4 10 54 37 9 4 6 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 m 2H | 77 76 m 2H | 76 75 m 3H | 75 74 m 2H | 74 73 m 1H | 42 42 s 1H | 42 42 m 3H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1cc2c(s1)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2 | ir: 1 3 9 9 9 2 5 3 2 7 2 3 3 3 2 1 1 1 1 2 1 1 0 1 1 0 0 2 2 3 11 11 4 4 11 10 7 4 2 12 20 6 65 4 5 1 1 1 3 0 1 1 2 1 2 4 3 2 4 1 1 1 1 2 2 2 9 9 6 53 8 10 27 9 28 3 5 7 18 6 6 5 1 3 4 2 5 4 2 1 1 1 2 2 5 8 0 2 2 2 4 3 3 3 2 1 2 1 3 5 5 2 2 14 23 9 14 8 6 2 3 4 1 16 21 10 5 5 6 2 3 4 4 8 10 30 50 14 4 2 5 1 8 30 40 38 12 5 2 2 1 3 6 21 3 5 0 1 1 1 1 1 1 1 0 1 0 0 0 1 0 0 0 1 1 0 0 1 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 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 1 3 1 1 1 0 1 1 2 3 3 1 2 5 4 6 12 22 32 94 100 68 15 3 2 4 3 2 1 3 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 16H | 65 65 d 1H J 11 | 39 38 d 2H J 10 | 31 31 dd 2H J 35 44 | 30 29 m 2H | 22 22 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2c(Cl)ncnc2NS(=O)(=O)C=Cc2ccccc2)cc1 | ir: 1 1 1 3 2 5 3 3 14 4 3 1 2 1 2 1 2 2 6 3 1 1 1 3 1 1 1 1 1 3 3 1 1 1 2 2 2 3 9 22 10 9 4 3 3 9 5 6 4 7 3 16 13 7 11 16 6 2 5 1 2 3 2 3 1 3 3 14 9 8 2 1 2 2 1 6 7 6 8 13 3 1 1 3 2 97 10 4 1 2 2 3 1 1 2 5 6 11 10 6 4 2 3 2 1 2 2 2 0 2 8 7 5 2 1 1 2 2 3 12 7 6 3 3 5 5 5 2 4 20 2 1 1 2 2 8 2 2 1 1 2 1 9 7 5 2 11 4 3 1 73 4 2 3 2 100 9 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 5 4 7 19 12 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 4 7 65 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; 1HNMR: 85 85 s 1H | 77 77 dd 1H J 9 177 | 76 75 m 4H | 74 73 m 5H | 73 72 m 1H | 72 71 d 1H J 178 | 24 24 d 3H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)NC(=O)N1CCNCC1 | ir: 4 2 3 3 2 2 3 1 0 1 3 1 1 1 2 1 1 3 2 1 2 7 8 1 0 1 2 1 1 2 4 6 4 4 2 0 1 4 11 24 24 15 1 3 4 3 2 5 14 10 2 2 19 46 37 19 4 4 2 3 3 3 3 2 10 2 2 1 3 4 5 2 1 2 5 2 2 1 1 1 1 1 1 1 1 3 2 2 2 2 2 1 2 1 3 1 2 1 1 1 4 2 3 2 1 2 4 6 4 68 38 14 10 7 14 29 9 8 12 10 6 3 7 2 2 2 8 8 14 14 8 5 2 2 2 3 2 1 1 2 2 1 1 2 3 3 9 34 8 6 4 15 66 5 3 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 2 3 2 2 2 3 2 1 4 3 5 5 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 1 73 100 32 4 8 17 15 7 3 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 58 58 d 1H J 73 | 40 39 dhept 1H J 58 73 | 35 35 m 4H | 29 29 m 4H | 14 14 p 1H J 34 | 12 12 d 6H J 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1c(Br)cnn1C1CCCCO1 | ir: 1 9 17 9 1 8 17 9 1 11 13 6 1 9 15 6 1 11 21 9 4 10 12 6 7 16 23 9 22 45 20 34 26 23 13 4 7 17 15 5 15 18 31 5 15 22 16 11 9 17 12 7 16 26 12 11 17 26 13 3 10 20 13 11 12 21 16 8 15 21 8 14 16 17 9 22 27 50 31 9 30 16 5 3 12 13 5 59 73 29 3 5 18 27 27 38 31 73 26 38 83 96 3 7 15 18 5 34 25 48 31 70 91 35 100 39 73 42 21 41 40 39 28 15 22 8 3 10 17 8 4 13 23 13 21 73 47 14 8 10 10 5 7 11 9 3 4 11 9 2 5 11 8 2 4 11 8 1 5 11 7 1 5 12 7 0 5 12 6 0 6 13 6 0 6 12 6 0 7 12 5 1 7 11 5 1 8 11 4 2 8 10 4 2 9 10 3 3 9 9 3 3 9 9 2 4 10 9 2 4 10 8 2 5 11 8 1 5 11 7 1 5 12 7 1 6 12 7 0 6 12 6 1 7 11 6 1 7 11 5 1 7 10 5 2 8 11 4 2 9 10 4 3 9 9 3 4 9 10 3 4 10 10 4 8 12 16 8 9 16 15 5 19 53 25 52 28 72 34 50 62 79 40 36 59 30 19 8 10 12 7 2 7 11 6 3 8 10 5 3 7 10 5 3 8 9 4 3 8 9 4 3 8 9 4 4 9 8 3 4 9 8 3 4 9 7 3 5 10 7 2 5 10 7 2 5 10 6 2 6 10 6 1 6 10 6 2 6 10 5 2 7 10 5 2 7 9 5 3 7 9 5 3 8 9 4 3 8 8 4 4 8 8 4 4 9 8 3 4 9 7 3 5 9 7 3 5 9 7 3 5 10 7 2 6 10 6 2 6 10; 1HNMR: 80 79 s 1H | 59 59 t 1H J 21 | 39 38 ddd 1H J 33 49 104 | 38 37 ddd 1H J 32 49 104 | 24 23 dddd 1H J 22 55 79 145 | 21 20 dddd 1H J 21 55 82 144 | 20 19 dddt 1H J 52 64 81 134 | 18 17 m 1H | 17 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(C(N)=O)c2[nH]c(C)c(C)c2c1-c1cccc2c1CCNC2 | ir: 1 1 1 1 1 0 0 1 0 1 1 9 2 1 0 1 0 1 0 1 3 5 13 5 11 5 4 2 3 1 0 0 0 0 1 1 5 16 8 3 1 1 1 2 2 6 4 1 1 3 1 1 0 1 3 10 4 5 3 3 1 0 1 1 4 1 2 3 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 2 1 0 0 1 1 3 1 1 1 1 0 0 0 1 1 1 1 0 0 1 5 1 1 4 8 6 1 2 2 3 2 2 1 1 1 1 0 1 5 1 1 1 3 7 2 4 2 4 16 2 1 2 1 0 0 8 3 0 0 0 2 1 2 1 1 2 1 1 1 2 13 6 0 22 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 0 0 1 0 1 3 2 0 1 10 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 12 6 19 1 0 2 1 1 1 6 3 0 1 100 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; 1HNMR: 90 89 s 1H | 79 78 dd 1H J 11 80 | 75 74 t 1H J 81 | 72 71 dq 1H J 10 81 | 71 70 s 2H | 40 39 dd 2H J 8 45 | 31 31 q 2H J 42 | 31 30 m 2H | 29 28 s 3H | 23 23 p 1H J 43 | 23 23 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. |
COC(=O)Cc1cccc(CNCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1 | ir: 4 4 4 1 4 4 7 15 13 4 5 4 5 2 2 1 1 1 2 3 3 1 1 2 1 3 3 3 4 1 2 10 3 2 2 3 2 31 20 4 8 14 12 5 16 21 15 13 12 5 4 4 2 7 29 17 6 7 2 6 3 4 3 4 20 5 7 10 10 4 4 3 3 10 4 5 1 3 3 1 4 5 1 1 4 2 2 9 15 4 6 1 2 3 1 2 8 4 4 6 10 16 19 34 12 5 4 6 5 17 25 15 15 10 15 8 10 18 9 14 30 10 6 10 6 13 21 13 3 11 5 17 16 5 13 5 3 17 17 17 33 6 4 13 36 9 3 3 2 21 3 4 6 1 2 6 1 0 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 0 0 1 0 0 0 1 0 1 1 1 1 1 2 6 9 5 2 1 1 2 3 4 8 8 10 15 44 16 6 4 4 2 2 1 1 2 1 2 2 2 2 2 3 3 11 37 100 21 7 2 2 2 2 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 77 | 76 76 d 1H J 22 | 73 73 dd 1H J 22 77 | 73 72 m 2H | 72 72 m 2H | 47 46 p 1H J 52 | 39 38 dt 2H J 8 54 | 37 36 m 3H | 37 36 s 3H | 33 32 ddd 2H J 55 83 135 | 28 28 q 2H J 51 | 21 20 ddt 2H J 53 82 123 | 18 17 ddt 2H J 54 82 124 | 17 15 m 1H | 15 15 dt 2H J 51 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)c1cc(Br)ccn1 | ir: 6 4 9 5 4 3 5 9 4 18 20 7 3 4 4 4 2 3 3 2 5 3 3 6 6 3 2 4 2 2 3 2 5 6 3 8 3 3 3 2 2 3 3 1 2 4 3 3 3 2 3 3 3 2 2 2 4 4 2 2 2 3 2 0 5 9 6 5 3 2 3 5 2 4 6 5 2 1 3 3 3 2 4 5 14 7 13 65 100 16 5 8 7 6 3 2 3 2 2 2 3 3 3 2 3 2 2 2 4 2 2 2 3 2 2 2 5 6 4 2 3 2 2 3 4 2 2 3 3 2 2 2 2 2 2 3 3 3 2 2 2 2 2 2 2 4 4 3 2 2 2 3 3 2 2 3 2 7 7 5 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 2 3 4 4 4 18 21 3 3 2 2 2 23 35 8 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 85 85 d 1H J 42 | 76 76 m 1H | 74 74 dd 1H J 21 41 | 52 51 m 1H | 35 35 d 1H J 51 | 17 16 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(OCC)c1cc2c(cc1OC)OCCn1cc(-c3nc(C)nn3C(C)C)nc1-2 | ir: 5 2 3 3 4 2 10 5 4 4 2 8 57 39 21 23 12 13 25 13 4 4 3 2 4 3 5 3 2 3 4 9 21 5 6 3 2 3 15 11 8 6 3 1 1 0 2 5 2 1 1 2 1 2 2 1 1 4 2 4 4 6 38 100 88 52 30 13 31 47 22 30 17 7 16 5 34 7 5 4 3 4 4 1 2 1 1 2 1 2 1 2 2 4 2 4 5 45 5 2 3 2 2 4 6 6 5 6 4 2 4 4 11 7 8 24 4 10 7 12 9 41 25 9 14 12 3 9 16 21 11 4 53 39 4 5 11 5 52 77 35 10 39 7 3 1 1 0 1 53 1 3 4 28 16 6 12 1 12 5 3 1 2 3 3 12 1 2 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 1 1 1 1 1 1 1 2 5 4 4 2 5 3 1 6 2 4 1 26 6 15 12 45 15 7 35 32 4 17 24 31 9 4 1 2 1 1 1 2 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; 1HNMR: 78 77 s 1H | 76 76 d 1H J 9 | 66 66 s 1H | 48 47 p 1H J 49 | 44 43 m 3H | 42 40 m 5H | 39 38 s 3H | 24 24 s 3H | 16 16 d 6H J 48 | 13 12 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc2ccc(CCO)cc2n1 | ir: 7 7 10 12 14 10 8 5 6 4 9 9 5 6 5 5 3 6 4 4 4 6 5 4 3 8 18 8 19 4 11 12 5 6 17 11 16 4 4 4 7 23 16 14 6 9 61 22 40 0 3 9 7 7 12 20 46 30 36 4 7 7 12 20 5 9 8 11 40 24 42 8 4 4 4 4 5 6 5 5 5 5 9 8 30 31 62 82 44 70 28 64 79 40 21 11 9 7 4 12 8 11 13 68 65 5 3 3 5 5 2 4 6 7 5 4 5 3 3 5 6 5 5 5 8 6 5 7 10 7 9 9 58 54 11 3 2 4 4 5 7 8 3 4 3 3 3 5 4 5 26 36 18 6 11 22 34 100 66 31 5 4 4 3 3 3 12 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 4 5 5 4 4 4 4 4 4 4 4 4 5 7 5 5 6 5 5 4 9 18 21 61 58 73 36 7 9 8 13 58 78 36 13 4 4 4 5 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 4 3 4 3 3 3 4 4 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 83 83 dd 1H J 7 77 | 81 80 d 1H J 80 | 78 78 dd 1H J 7 86 | 73 73 m 1H | 72 71 m 1H | 38 37 q 2H J 57 | 29 28 tt 2H J 9 56 | 16 16 t 1H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(C)c1-c1ccc2c(c1)CCC2Nc1ccc(CCC(=O)O)cc1 | ir: 6 6 11 10 20 7 8 7 17 28 15 24 40 34 28 6 10 49 74 39 100 37 6 46 23 11 10 6 7 5 3 5 9 5 4 2 2 2 3 4 3 4 3 4 6 17 19 9 5 4 15 4 14 15 34 55 33 9 4 4 2 1 3 3 3 8 3 19 10 13 11 4 5 1 17 21 15 24 34 27 32 18 30 11 10 19 11 9 7 12 4 12 9 4 3 1 4 14 18 8 3 6 2 5 21 32 15 10 11 10 11 7 7 7 6 6 2 7 6 5 8 7 5 5 3 7 8 8 4 3 2 2 3 6 7 12 6 8 19 21 27 9 36 21 25 8 6 2 3 13 28 65 17 17 4 7 7 1 1 1 1 1 2 6 1 1 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 3 2 2 2 4 3 3 3 4 5 3 2 8 12 18 12 16 81 63 32 6 6 2 4 3 6 34 35 8 8 4 2 3 1 1 2 3 2 4 9 33 31 58 7 8 7 3 2 2 1 1 2 2 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; 1HNMR: 75 75 dt 1H J 8 19 | 74 73 dd 1H J 21 85 | 73 73 dd 1H J 7 86 | 72 71 m 3H | 71 71 dt 2H J 9 77 | 65 65 m 2H | 57 56 d 1H J 70 | 47 46 m 1H | 30 30 dddd 1H J 8 55 73 148 | 29 28 dddd 1H J 9 56 75 150 | 28 28 tt 2H J 9 85 | 27 26 td 2H J 9 86 | 25 24 m 1H | 24 24 s 6H | 21 20 dddd 1H J 40 55 73 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(CC=O)O2 | ir: 7 4 2 2 4 3 2 3 7 5 2 3 3 3 2 1 2 2 3 2 8 4 4 4 5 3 4 6 6 14 25 11 4 4 2 3 2 5 12 47 37 8 2 2 2 1 2 5 2 3 3 2 2 7 6 4 5 3 3 5 3 1 3 8 3 5 7 5 8 9 3 3 1 1 1 3 2 3 8 4 2 2 2 3 2 1 3 2 6 14 2 2 1 1 3 3 1 7 5 2 2 5 3 4 12 4 3 4 1 4 5 5 1 3 10 6 11 7 27 29 8 9 5 3 4 5 10 6 8 12 10 9 7 8 16 52 8 3 2 3 1 4 19 9 8 3 11 9 14 22 6 11 4 2 2 4 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 2 2 3 5 5 4 2 3 12 8 4 6 4 5 3 7 9 60 36 40 100 33 10 6 2 2 3 2 2 3 4 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 96 96 t 1H J 58 | 74 73 m 4H | 73 73 m 1H | 51 51 d 2H J 9 | 29 28 m 2H | 27 26 m 2H | 21 20 m 10H | 19 18 m 1H | 14 14 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(NC(=O)c1ccc(Br)cc1)C(=O)O | ir: 3 2 1 2 3 2 0 4 4 4 6 8 7 19 10 4 13 15 13 10 28 67 46 28 9 14 8 6 7 8 14 7 2 4 1 2 1 3 5 67 39 69 30 12 5 4 3 2 2 2 2 4 2 3 6 7 9 16 3 2 2 0 1 1 0 0 1 2 2 2 3 3 2 8 7 6 6 14 71 37 10 23 16 7 5 9 6 5 4 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 3 3 6 6 5 3 5 3 4 1 6 3 5 10 25 17 12 21 18 3 6 2 2 2 2 1 1 1 1 1 2 4 3 5 13 100 32 35 36 28 17 5 21 3 15 3 2 2 1 1 2 1 0 0 1 4 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 1 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 5 4 6 3 10 7 5 10 14 19 3 2 3 3 1 2 7 6 4 10 2 2 2 2 2 4 2 2 4 4 9 11 30 36 26 27 6 1 1 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 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 82 81 d 1H J 84 | 79 78 m 2H | 77 77 m 2H | 45 44 dq 1H J 62 84 | 14 14 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CN(C)C)cc1 | ir: 13 5 7 5 11 5 9 9 20 28 10 47 10 4 2 57 19 2 4 1 1 3 3 1 1 4 85 3 3 2 2 2 2 2 4 1 2 3 6 3 2 5 3 3 3 3 5 3 4 2 2 3 3 4 10 0 53 5 5 4 2 3 2 2 15 3 11 13 3 11 11 2 3 2 4 11 4 9 22 4 4 4 6 14 4 3 2 3 2 3 5 10 20 20 4 3 4 10 34 17 4 5 3 2 2 2 2 2 2 2 3 2 2 3 7 71 22 5 9 9 5 11 4 4 7 32 17 7 3 10 8 4 2 2 3 2 1 2 3 2 1 4 9 65 10 4 1 3 4 44 4 35 5 2 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 1 2 3 3 1 2 3 2 2 4 7 13 2 12 100 9 10 4 1 3 5 3 3 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 80 79 m 2H | 73 73 dt 2H J 8 85 | 39 39 s 3H | 36 36 d 2H J 9 | 23 22 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCC(Cl)(Cl)Cl)N1CCC(CCSc2ccccc2)CC1 | ir: 5 6 10 9 8 16 46 27 10 3 13 5 7 6 3 3 7 5 4 4 13 2 2 2 2 2 2 4 11 7 4 2 3 2 2 2 3 5 9 15 19 21 9 5 4 1 2 3 2 2 1 2 2 2 3 3 4 2 3 4 2 3 2 3 3 5 4 10 13 4 2 2 2 7 5 3 4 4 6 2 2 1 2 2 31 4 2 3 2 2 3 2 1 2 2 2 2 3 3 4 4 7 10 12 3 4 3 3 4 5 4 3 6 13 28 10 8 8 23 28 19 17 12 11 2 3 3 2 2 4 4 4 4 6 11 14 4 2 8 5 4 8 7 3 2 5 3 5 2 8 59 28 5 1 2 3 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 1 1 2 2 1 2 4 3 5 12 15 11 2 4 4 4 2 6 14 18 42 30 100 38 24 4 0 2 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 dddd 5H J 20 33 69 76 | 48 48 s 2H | 37 36 ddd 2H J 58 85 121 | 34 33 ddd 2H J 59 86 123 | 29 28 m 2H | 20 19 ddt 2H J 56 86 125 | 17 17 ddt 2H J 54 84 125 | 16 15 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)N1CCc2nc(NC(=O)N[C@H](C)c3ccccc3)cc3[nH]nc1c23 | ir: 0 0 0 1 1 1 1 2 1 1 1 3 1 5 11 7 1 1 1 1 0 1 1 1 0 1 1 2 2 1 2 2 8 1 2 15 2 4 3 2 11 36 17 10 5 1 2 0 1 1 1 0 0 0 1 0 1 0 2 1 1 1 3 1 11 32 13 2 3 1 2 0 2 1 1 1 1 1 1 0 1 2 1 1 1 0 0 0 1 3 4 2 1 1 0 1 4 4 2 1 2 1 3 4 3 0 2 1 0 1 3 2 5 6 6 3 2 3 3 1 2 1 4 1 1 1 1 1 1 2 1 1 3 1 2 5 2 0 1 1 8 1 12 4 1 1 1 6 2 3 21 3 100 2 6 86 3 0 0 1 1 0 4 15 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 1 0 0 0 1 0 0 0 1 2 1 0 1 5 4 3 8 21 14 8 1 0 1 1 1 0 0 1 0 0 0 0 0 1 1 1 1 2 1 3 13 4 39 9 15 8 2 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; 1HNMR: 88 88 s 1H | 77 77 s 1H | 73 72 m 5H | 67 66 d 1H J 81 | 52 51 dq 1H J 57 81 | 44 43 hept 1H J 72 | 42 41 m 2H | 30 30 m 2H | 16 15 d 3H J 57 | 13 13 d 6H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nc(Cl)c(CCl)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1 | ir: 5 1 1 1 1 1 1 2 3 1 3 2 6 6 7 10 2 3 3 5 3 1 1 1 2 2 2 2 1 2 1 1 2 1 2 1 1 6 5 17 4 24 100 44 11 15 10 9 2 2 3 4 5 10 8 21 10 17 3 1 2 1 1 0 1 3 1 1 5 3 3 5 4 4 6 11 2 3 1 1 2 1 1 1 2 1 1 3 5 9 2 4 2 2 1 2 3 2 7 3 1 2 2 4 3 4 4 3 3 2 9 6 9 11 25 14 7 12 10 16 9 6 2 14 8 21 11 4 1 2 2 6 5 2 3 13 7 42 12 3 6 6 5 4 0 5 11 25 9 3 5 3 7 1 1 2 1 1 0 1 1 2 1 1 5 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 2 5 2 3 6 5 4 7 8 2 12 8 8 10 21 35 9 10 94 33 16 8 1 3 2 1 3 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 dd 1H J 16 78 | 76 76 ddd 1H J 15 73 88 | 76 75 dd 1H J 16 86 | 75 75 m 2H | 75 74 td 1H J 16 75 | 70 70 dq 2H J 9 73 | 51 51 t 2H J 8 | 46 46 s 2H | 39 39 s 2H | 27 26 t 2H J 70 | 17 16 p 2H J 67 | 15 14 m 2H | 10 9 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1Cc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2NC1=O | ir: 2 3 5 2 0 3 5 2 1 7 3 2 2 2 3 2 3 3 5 3 4 4 16 4 2 3 3 1 1 6 12 3 5 7 5 3 39 71 20 9 8 4 6 5 3 2 8 28 6 15 7 2 4 6 20 5 5 4 2 2 3 3 6 2 4 4 10 5 3 4 2 4 5 2 3 3 6 1 3 5 25 16 4 16 98 11 3 4 7 3 5 3 10 4 2 3 5 11 8 4 2 5 7 4 9 3 3 6 6 4 3 2 3 4 1 5 3 5 6 3 3 3 2 3 2 1 1 3 4 4 3 3 6 6 3 3 7 35 14 11 7 4 2 3 2 2 1 3 3 2 9 10 6 0 47 25 11 6 6 100 6 1 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 2 3 4 3 2 3 4 2 2 5 4 2 12 8 9 24 20 12 4 3 2 3 1 1 2 2 1 1 2 2 1 1 2 2 2 1 3 5 5 14 15 12 8 5 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 90 90 s 1H | 73 73 dt 1H J 8 92 | 72 71 m 2H | 69 69 dd 1H J 17 69 | 65 65 d 1H J 91 | 43 42 t 2H J 69 | 34 33 m 1H | 31 30 m 6H | 26 25 m 4H | 25 24 t 2H J 60 | 19 18 dq 2H J 73 81 | 16 16 tt 2H J 59 78 | 12 11 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)N1C[C@@H]2CN[C@@H](C2)C1 | ir: 20 29 35 19 15 26 20 7 0 6 8 6 2 8 8 3 1 6 7 3 1 6 7 3 2 6 7 5 8 16 18 3 3 7 8 11 14 11 7 4 4 17 21 17 7 21 11 10 7 12 10 9 13 17 9 15 15 10 7 5 20 24 15 15 15 15 9 13 6 25 18 21 19 20 6 3 8 9 47 17 13 24 18 19 12 20 40 61 22 100 76 37 13 8 4 6 28 18 5 5 6 15 12 37 39 52 16 25 28 43 22 24 17 14 11 8 23 10 13 12 20 16 23 13 12 5 2 7 8 4 4 12 10 5 2 6 7 3 2 6 7 3 2 6 7 2 3 7 6 2 3 7 6 1 3 7 5 1 3 7 5 1 4 8 5 1 4 8 4 0 4 8 4 1 4 8 4 1 5 7 4 1 5 7 3 1 5 7 3 2 5 6 3 2 6 6 3 2 6 6 2 2 6 6 2 3 6 5 2 3 7 5 1 3 7 5 1 3 7 5 1 4 7 5 1 4 7 4 1 4 7 4 1 4 7 4 1 5 7 3 2 5 7 3 2 5 6 3 2 5 6 3 2 6 6 3 3 6 6 3 3 6 5 3 4 6 6 3 5 8 13 2 4 7 6 4 5 8 6 5 9 8 8 18 29 19 10 6 7 9 4 2 4 7 4 2 5 6 4 2 5 6 4 4 4 10 7 6 5 6 3 2 6 6 2 3 6 6 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 6 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 6 3 3 5 5 3 3 6 5 2 3 6 5 2 3 6 5 2 4 6 5 2 4 6 4 2 4 6 4 2 4 7; 1HNMR: 33 32 m 2H | 32 32 dd 1H J 13 123 | 31 30 m 2H | 30 29 dd 1H J 40 123 | 28 28 s 2H | 28 27 dt 1H J 37 123 | 20 19 m 1H | 19 18 m 2H | 16 15 ddd 1H J 25 40 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)Nc1c(Cl)cc2c(c1Cl)C(c1ccccc1F)=NCC(=O)N2C | ir: 11 4 1 2 4 2 2 2 4 3 2 3 4 2 1 6 6 2 1 3 3 12 17 10 5 3 2 4 5 10 4 4 5 13 2 7 16 5 39 16 13 30 16 16 4 6 3 4 2 2 2 2 6 6 6 3 2 1 2 3 2 1 2 3 3 3 3 5 6 7 6 3 2 2 7 9 6 2 3 3 2 1 5 3 2 1 3 2 1 1 2 2 1 3 3 2 1 1 2 2 1 2 3 12 1 2 3 2 4 6 10 3 2 3 3 4 5 2 4 3 1 10 7 13 6 2 3 8 7 2 3 4 4 3 4 2 10 4 3 2 5 9 14 10 3 10 42 4 15 25 100 88 33 10 5 1 1 5 4 1 8 4 2 0 2 3 2 0 1 3 2 0 2 3 1 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 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 1 1 3 2 1 1 4 3 1 2 3 2 0 3 9 8 1 15 16 13 5 3 3 3 1 2 2 2 1 3 3 1 1 2 3 2 2 4 5 3 10 23 35 81 7 5 3 3 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1; 1HNMR: 84 84 s 1H | 78 78 s 1H | 76 75 m 2H | 74 73 td 1H J 13 83 | 73 72 ddd 1H J 15 79 102 | 67 67 q 1H J 47 | 43 43 s 2H | 36 36 s 3H | 27 27 d 3H J 46 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCn1nc2c(N)nc3ccncc3c2c1CC(C)C | ir: 2 3 2 2 2 1 2 2 3 4 7 5 4 4 1 3 8 2 2 2 17 3 2 2 2 5 6 3 2 4 3 3 3 3 2 2 1 3 2 2 2 2 2 1 2 2 1 1 2 2 3 7 2 2 2 1 1 2 1 3 7 1 1 1 1 2 1 1 1 1 2 2 2 3 5 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 3 3 2 2 2 2 11 1 1 1 3 2 3 2 3 3 2 2 2 1 1 1 4 5 2 1 1 2 1 2 2 1 1 2 3 2 4 8 2 5 6 7 2 6 2 2 1 1 1 2 2 3 1 1 1 1 1 1 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 5 4 1 4 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 8 1 1 1 1 1 1 1 1 1 2 3 100 4 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; 1HNMR: 93 92 d 1H J 15 | 88 87 dd 1H J 13 44 | 78 78 d 1H J 44 | 67 66 s 2H | 40 39 t 2H J 60 | 29 28 d 2H J 68 | 21 20 dp 1H J 65 130 | 18 18 m 2H | 15 14 h 2H J 67 | 10 9 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)S(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1 | ir: 4 10 7 6 4 5 4 6 6 10 26 5 14 9 15 29 6 19 14 4 3 8 7 3 7 7 10 4 2 4 5 8 7 7 6 4 4 5 5 4 4 6 6 1 3 6 7 3 2 5 3 0 2 6 4 2 12 3 5 6 8 7 6 6 24 24 40 26 31 13 6 4 8 7 9 9 29 26 30 6 8 12 12 13 21 6 4 6 11 6 11 4 7 70 16 7 24 68 88 28 68 24 15 7 19 6 4 41 16 4 1 18 5 3 1 3 9 8 8 39 6 10 17 19 6 4 3 6 8 28 45 10 9 4 7 17 8 3 3 4 4 2 2 4 9 7 13 54 57 13 6 8 6 4 3 5 5 2 2 4 3 1 2 4 27 3 3 4 2 1 2 4 2 1 3 4 3 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 2 3 4 2 1 3 3 2 2 3 4 2 2 3 3 2 2 3 4 3 2 4 3 2 2 4 3 2 2 3 4 2 2 4 3 2 2 4 3 3 10 8 4 3 11 6 30 31 12 8 7 7 5 6 4 9 8 22 54 81 15 9 10 12 14 9 100 5 15 8 8 17 9 15 8 7 12 54 25 3 5 5 2 2 3 3 2 2 4 3 2 3 4 3 1 2 5 3 1 3 3 3 1 3 3 2 1 3 3 2 1 2 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 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 83 83 s 1H | 81 80 dq 1H J 9 19 | 79 79 m 2H | 77 77 m 3H | 69 69 s 2H | 32 31 dt 1H J 86 172 | 13 13 d 7H J 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)c1cc(Cl)c(COc2cnc(C3CC3)c(Cl)c2)cc1F | ir: 3 5 5 4 3 14 9 12 22 21 17 3 3 3 5 1 0 1 1 1 1 2 5 6 6 6 3 3 2 9 2 2 3 10 4 5 6 8 40 20 10 4 3 1 1 5 2 1 1 2 3 36 10 1 1 1 2 3 3 4 2 1 2 1 2 2 5 18 44 18 12 4 2 1 1 1 1 1 1 4 8 2 2 6 2 2 6 7 18 10 2 2 5 17 4 7 32 10 3 2 6 3 3 1 1 1 0 1 8 8 100 6 1 2 1 1 1 3 2 10 10 7 26 36 25 15 25 40 17 13 8 6 3 1 3 8 10 4 2 1 3 2 12 41 10 7 19 14 12 6 9 15 89 57 10 5 1 0 1 4 2 7 7 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 1 1 1 3 4 1 1 1 1 1 1 1 2 5 13 15 24 27 1 31 42 21 6 11 3 5 2 4 0 1 1 1 1 1 1 0 0 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 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 81 81 d 1H J 18 | 80 80 d 1H J 48 | 72 71 m 2H | 53 52 d 2H J 8 | 25 24 p 1H J 59 | 20 19 m 2H | 16 16 s 8H | 12 12 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C | ir: 11 7 6 6 5 14 11 5 12 10 50 12 9 5 6 3 2 1 12 3 3 1 5 5 2 2 4 13 12 1 1 3 6 2 1 1 1 0 2 2 1 3 6 3 2 1 1 2 3 2 2 5 6 9 96 38 15 18 22 10 3 3 4 3 2 10 4 7 5 10 4 3 1 1 3 4 3 4 2 2 1 1 2 2 0 16 1 5 10 5 5 2 6 5 2 7 6 6 3 3 3 4 3 6 11 8 21 8 17 12 4 6 8 4 21 24 6 6 7 8 2 5 10 6 15 8 9 13 29 15 25 17 19 22 4 2 0 2 3 1 0 4 4 40 10 6 18 22 4 5 4 66 27 3 1 3 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 5 4 3 2 3 14 3 2 3 5 7 8 10 12 40 10 13 100 23 5 9 3 5 5 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 73 m 2H | 69 68 m 2H | 51 51 ddq 1H J 19 37 54 | 46 45 ddt 1H J 16 53 71 | 40 40 dt 1H J 18 119 | 38 37 dd 1H J 37 120 | 37 37 s 3H | 26 26 ddd 1H J 35 51 132 | 24 23 ddd 1H J 54 71 134 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc2sc(C3=CCN(Cc4ccccc4)CC3)nc2c1 | ir: 5 5 9 8 11 9 7 6 5 4 4 4 4 11 5 4 12 4 6 11 3 5 6 5 1 53 0 6 5 5 12 10 9 4 3 6 6 3 4 61 13 19 8 4 14 8 5 3 4 4 4 4 8 12 42 6 4 4 7 4 5 6 5 5 5 6 27 19 21 40 7 11 4 5 8 5 5 10 7 6 65 2 5 4 8 4 11 20 6 24 5 5 3 4 4 5 4 10 15 100 22 12 23 5 4 4 3 4 6 4 8 43 40 12 33 8 4 5 5 6 9 7 6 6 4 10 16 27 8 7 8 5 10 7 27 34 12 5 7 4 4 8 25 21 8 7 6 4 4 6 4 16 6 5 9 4 4 6 4 4 3 4 5 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 4 4 3 4 4 3 3 4 3 3 4 4 3 3 4 4 3 3 3 4 3 4 4 4 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 3 3 3 3 4 3 3 4 4 3 3 3 4 3 3 4 3 3 3 3 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 4 4 4 4 4 5 7 5 6 5 4 5 4 4 13 14 29 22 100 55 17 7 4 5 6 5 4 5 4 3 3 4 4 3 3 4 4 3 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 82 82 dp 1H J 9 18 | 81 81 d 1H J 109 | 77 76 dq 1H J 15 108 | 73 72 m 2H | 73 73 s 3H | 63 63 tt 1H J 9 31 | 37 37 s 2H | 34 34 dt 2H J 10 31 | 31 31 tq 2H J 11 50 | 29 28 dd 2H J 43 50 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCC1CN(C(=O)OC(C)(C)C)CCOC1c1ccc(Cl)c(Cl)c1 | ir: 4 9 4 2 13 7 5 10 11 4 10 58 9 9 9 5 2 7 2 2 1 4 10 2 1 2 2 1 1 2 2 2 2 2 8 1 0 1 4 1 1 2 2 0 1 2 4 2 1 4 4 2 6 8 46 4 2 7 7 3 3 12 3 2 9 8 79 44 14 11 8 6 2 7 3 2 3 4 5 5 4 7 3 2 1 1 1 4 3 4 2 2 21 2 6 2 12 12 4 6 5 8 4 5 7 5 8 4 2 6 1 4 10 6 6 6 8 5 17 24 23 33 4 45 10 12 6 19 7 20 10 15 4 7 6 4 5 61 3 4 9 3 1 2 1 1 2 11 14 4 15 100 14 3 1 1 1 1 1 1 6 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 2 3 6 4 5 5 4 5 6 4 11 48 32 11 5 18 19 9 2 2 2 3 1 1 2 1 1 0 1 1 1 2 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 0 0 1 1 0 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: 74 74 m 2H | 72 72 dd 1H J 21 82 | 45 44 m 1H | 40 39 dt 1H J 66 106 | 39 35 m 7H | 35 34 dd 1H J 66 119 | 33 33 s 3H | 27 26 dp 1H J 67 77 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(Cl)cc12 | ir: 3 1 2 2 3 4 1 1 1 1 1 2 1 5 12 4 11 10 3 2 1 4 54 77 11 16 7 6 27 4 6 2 4 1 3 1 1 1 2 1 2 2 1 1 4 16 9 8 4 5 1 0 1 4 13 10 2 1 1 1 1 2 2 5 2 1 2 19 4 2 1 5 3 2 5 2 6 68 10 4 5 8 9 27 6 1 2 4 2 1 3 3 1 4 2 1 1 8 1 1 2 2 10 3 3 8 4 3 2 3 2 1 2 2 2 5 4 7 2 1 0 1 1 1 1 1 2 2 3 6 2 2 3 2 2 2 3 4 0 2 2 1 0 1 1 5 3 4 11 65 4 10 19 3 2 1 0 2 2 2 1 2 1 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 5 13 16 100 33 13 8 2 1 0 1 1 2 11 2 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 dt 1H J 11 77 | 79 78 m 3H | 76 75 m 2H | 75 74 td 1H J 13 74 | 74 73 dd 1H J 70 80 | 73 73 ddq 1H J 7 16 70 | 72 72 dd 1H J 26 82 | 59 59 d 2H J 7 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc2c(c1)OCCNC2=O | ir: 6 5 7 4 4 2 3 3 3 5 5 3 2 3 2 3 4 2 2 3 4 6 14 2 4 5 7 4 5 3 6 6 12 29 12 3 2 4 4 1 5 42 42 35 23 5 4 6 7 5 4 2 2 11 18 23 3 4 2 1 1 2 1 0 2 11 12 47 8 2 5 4 2 1 1 1 2 2 5 10 12 3 2 1 1 1 1 2 3 1 1 4 4 2 2 1 1 1 2 3 3 1 1 1 1 1 1 2 4 3 2 2 3 3 1 2 3 3 4 5 4 2 3 3 3 2 2 6 7 6 8 11 2 1 1 1 1 1 1 2 2 2 19 25 6 2 1 4 3 5 2 1 3 5 8 36 100 58 17 8 3 0 3 51 76 4 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 2 4 5 6 3 28 23 9 1 0 1 2 1 1 1 1 1 1 2 2 1 1 3 31 28 6 5 5 4 37 47 12 10 8 12 28 64 10 2 3 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 82 81 t 1H J 51 | 78 78 d 1H J 83 | 65 65 dd 1H J 22 82 | 65 64 d 1H J 21 | 57 57 s 2H | 43 42 t 2H J 46 | 37 37 q 2H J 47 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(c2cccc(Cl)c2)CCN(c2cccc(N3CCCCC3)n2)C(=O)O1 | ir: 5 3 2 3 8 9 8 6 9 9 9 4 4 5 1 3 3 3 3 2 3 2 1 3 4 1 1 3 3 2 3 3 6 4 7 10 2 1 1 2 2 0 1 4 5 12 27 69 13 2 4 4 2 1 2 4 2 2 2 2 2 2 2 2 3 5 2 10 5 2 2 2 1 1 3 5 2 1 7 3 3 10 5 5 4 11 11 4 5 3 3 4 2 1 3 2 2 3 5 3 2 3 3 2 2 1 3 2 2 7 9 9 3 3 4 3 4 14 5 3 5 3 4 2 3 10 11 4 3 3 10 5 7 3 3 3 4 6 5 12 26 33 4 8 16 28 4 4 3 9 17 8 5 2 5 8 29 100 41 6 4 5 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 3 3 1 3 2 2 2 4 8 20 8 13 52 48 4 3 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 t 1H J 17 | 74 73 m 1H | 73 72 m 2H | 72 72 t 1H J 73 | 71 71 dd 1H J 12 74 | 66 66 dd 1H J 11 73 | 42 41 ddd 1H J 53 81 143 | 40 39 ddd 1H J 53 81 143 | 35 35 m 4H | 27 27 ddd 1H J 53 81 135 | 25 24 ddd 1H J 53 81 136 | 18 17 s 2H | 16 15 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1c(Br)cc2c1C(c1ccc(Cl)cn1)N(c1cc(Cl)cn(C)c1=O)C2=O | ir: 0 2 7 2 14 5 3 5 1 1 1 4 3 2 1 4 11 1 2 1 1 1 1 1 1 1 3 2 1 2 1 1 1 2 2 7 9 4 2 3 2 10 14 7 21 100 14 5 7 29 4 4 2 0 5 52 7 2 2 1 1 3 2 3 2 2 1 3 3 3 2 1 1 1 9 7 11 11 4 1 3 5 2 2 7 2 5 1 5 7 1 1 1 3 2 3 4 2 2 1 19 4 2 2 2 3 9 20 5 5 7 13 6 2 2 4 3 4 16 5 1 4 4 3 2 3 6 4 4 32 3 7 61 9 3 6 11 15 5 4 3 26 1 15 2 1 2 3 78 9 3 9 3 6 2 2 2 0 50 13 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 4 1 1 1 1 1 2 2 4 3 5 5 4 8 10 4 4 10 22 34 15 9 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 d 1H J 19 | 81 81 t 1H J 12 | 77 77 m 1H | 76 76 dd 1H J 18 82 | 70 70 d 1H J 13 | 63 63 d 1H J 6 | 63 63 s 1H | 45 45 p 1H J 45 | 34 34 d 3H J 11 | 14 14 dd 6H J 46 108 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C1CN(c2cncc(Cl)n2)CCN1 | ir: 3 2 3 3 2 2 2 2 5 10 15 31 16 12 24 14 9 4 3 4 4 2 1 2 2 2 2 2 3 3 2 2 2 2 2 3 4 3 2 2 2 2 8 6 5 3 4 5 3 6 10 11 54 33 27 22 5 4 5 6 2 1 6 16 6 10 8 5 3 4 4 4 2 2 7 6 5 2 8 21 29 6 7 7 4 2 7 7 4 2 2 2 2 2 2 3 4 13 19 4 3 3 8 6 4 8 8 10 7 22 24 22 27 20 13 15 8 12 6 11 5 15 11 5 8 17 11 15 20 12 14 9 8 3 3 3 2 3 2 3 2 3 16 70 2 4 3 2 2 3 2 2 2 3 2 2 2 3 3 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 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 3 2 2 3 3 2 2 3 3 4 3 3 4 3 4 3 6 14 5 4 4 2 1 2 4 2 1 2 4 2 0 3 4 1 0 4 9 9 1 100 100 17 12 1 0 3 3 1 1 3 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 79 79 d 1H J 16 | 78 77 d 1H J 18 | 40 39 dd 1H J 48 134 | 38 36 m 2H | 37 36 dd 1H J 48 132 | 30 30 dddd 1H J 27 38 62 125 | 29 28 m 2H | 23 22 dt 1H J 26 73 | 16 15 dq 1H J 64 127 | 9 8 dd 3H J 15 64 | 8 8 dd 3H J 15 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)/C=C1/COc2cc(F)ccc2N1 | ir: 4 4 7 7 6 7 6 6 4 34 18 7 6 11 6 4 6 9 5 5 9 5 4 4 4 4 4 6 4 4 4 4 6 6 6 4 5 7 8 7 23 7 5 4 5 4 5 4 4 4 4 4 5 4 16 12 4 4 5 4 4 4 4 4 4 4 8 15 8 14 6 5 4 4 6 15 9 5 4 4 4 4 4 4 4 4 5 5 4 4 5 7 4 4 4 4 4 4 6 5 6 11 6 4 4 4 4 5 4 4 3 4 4 4 5 13 5 4 5 8 7 7 10 6 17 8 4 4 4 4 4 4 4 4 4 4 6 11 4 4 4 4 6 8 20 19 6 12 4 3 4 7 17 19 7 5 4 2 3 9 3 100 6 0 11 6 4 2 4 5 4 3 4 5 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 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 3 4 4 4 4 4 5 5 13 9 19 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 6 26 30 22 27 44 6 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 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 3 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3; 1HNMR: 98 97 s 1H | 73 73 dd 1H J 46 81 | 68 67 ddd 1H J 21 81 103 | 66 66 dd 1H J 22 121 | 63 62 q 1H J 55 | 54 54 t 1H J 9 | 49 49 d 2H J 7 | 28 28 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(CC(=O)N1CCOC1=O)Nc1ccc(C(F)(F)F)cc1 | ir: 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 3 3 11 2 5 4 5 13 2 3 2 2 2 2 2 3 2 2 2 2 4 2 2 2 2 2 4 3 4 2 1 2 3 2 1 3 4 3 10 8 1 8 4 2 1 2 3 2 1 2 2 5 2 2 2 2 2 2 2 2 4 2 2 2 2 2 3 2 2 2 2 2 2 4 2 2 2 2 2 2 2 1 2 2 2 5 2 2 3 2 5 3 5 1 2 5 2 100 4 0 2 3 3 3 4 2 5 4 2 5 3 2 3 3 2 1 2 2 2 1 4 13 2 3 3 2 2 1 2 2 4 8 2 2 2 5 10 3 22 7 2 2 2 2 2 2 2 2 14 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 6 2 5 18 5 3 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 2 2 4 3 3 11 11 8 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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; 1HNMR: 75 74 dq 2H J 14 77 | 68 67 m 2H | 54 54 d 1H J 84 | 43 42 t 2H J 45 | 40 39 td 2H J 10 44 | 39 38 dh 1H J 62 82 | 28 27 dd 1H J 62 156 | 25 24 dd 1H J 62 156 | 12 12 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN(CCCCC(=O)O)c2cc(C)c(Br)cc2C=O)cc1 | ir: 5 5 1 10 3 4 11 13 5 5 5 6 7 11 10 5 6 8 14 28 14 75 30 30 16 7 4 5 14 2 4 3 3 1 2 3 4 2 5 6 3 2 2 4 3 3 6 8 6 3 3 4 4 8 18 50 22 5 4 4 15 4 6 12 7 6 4 2 6 14 5 6 3 2 6 5 14 14 25 21 18 13 7 8 6 8 14 14 13 6 3 7 7 8 7 4 8 7 7 2 5 5 6 2 0 1 3 3 4 5 4 5 7 5 4 3 6 11 7 4 7 6 15 10 8 5 3 3 5 3 5 5 3 3 2 2 4 5 26 3 7 2 9 10 19 9 4 7 15 8 5 3 15 27 1 1 6 29 4 2 2 1 34 3 1 1 1 0 0 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 2 1 1 0 1 1 1 0 1 1 1 0 0 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 1 1 2 2 3 3 3 3 2 3 3 2 2 4 13 11 11 16 100 32 6 3 3 3 9 15 35 61 92 22 8 3 2 2 2 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 1 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 78 78 s 1H | 72 72 dt 2H J 9 85 | 69 68 m 4H | 46 46 t 2H J 9 | 38 38 s 3H | 34 33 t 2H J 59 | 24 23 t 2H J 88 | 23 23 s 3H | 17 16 ttd 2H J 8 59 66 | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccccc1CN1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1 | ir: 1 1 2 1 1 4 3 7 8 5 35 2 1 2 3 1 1 1 1 4 4 9 26 7 2 3 2 2 2 2 1 0 11 2 3 8 71 17 11 6 3 8 75 19 4 2 3 21 23 3 2 2 1 1 10 2 2 1 2 4 19 10 2 1 4 6 2 2 5 3 4 2 3 2 3 3 2 8 25 3 2 2 2 1 6 2 6 5 3 6 4 7 2 4 4 9 15 12 4 5 7 3 1 1 7 4 2 12 1 3 22 7 4 2 1 2 2 1 2 2 2 1 1 5 4 8 4 2 1 1 2 1 12 2 1 2 4 5 9 2 4 15 6 6 2 5 18 5 16 21 3 15 3 2 5 9 100 46 9 2 23 5 2 0 1 2 1 3 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 2 1 1 4 11 7 10 52 13 13 4 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 4 6 7 11 15 60 8 5 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 d 1H J 16 | 87 87 s 1H | 84 83 s 1H | 80 80 dd 1H J 14 76 | 77 77 m 1H | 76 75 td 1H J 11 76 | 75 75 t 1H J 19 | 75 74 td 1H J 15 84 | 72 71 m 4H | 43 43 s 2H | 39 39 s 2H | 38 38 d 2H J 7 | 27 26 qd 2H J 8 75 | 12 12 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)OCC(CNc2ccc(Cl)cc2C(=O)c2ccccc2F)O1 | ir: 1 2 4 4 0 8 5 6 9 4 11 3 6 37 17 1 3 3 4 3 4 12 22 8 16 15 9 10 27 14 19 9 10 7 5 4 5 7 8 6 17 33 100 30 5 4 2 3 2 2 2 2 4 20 51 5 5 1 3 3 4 1 3 17 2 2 3 4 9 5 5 3 2 0 5 4 1 1 1 1 1 1 3 2 3 3 2 1 1 2 1 1 4 8 5 5 2 16 25 7 25 15 13 12 6 3 2 4 16 2 1 2 1 1 0 1 1 8 12 24 20 14 6 3 8 8 11 8 13 8 4 4 3 2 8 21 29 19 8 4 2 2 2 2 6 17 18 10 31 29 14 8 64 14 26 4 2 1 6 11 2 2 9 3 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 1 1 0 0 0 1 1 2 1 1 2 1 2 1 1 2 3 3 6 7 12 14 3 22 72 82 12 8 6 5 2 1 1 1 1 1 1 1 1 1 2 2 2 3 5 7 23 91 76 45 10 9 17 5 6 2 3 1 1 1 1 1 1 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 d 1H J 24 | 78 77 ddd 1H J 16 40 87 | 76 75 dddd 1H J 16 40 79 86 | 74 73 m 2H | 72 72 dd 1H J 24 82 | 71 70 t 1H J 54 | 69 69 d 1H J 82 | 42 41 p 1H J 27 | 40 39 dd 1H J 28 122 | 37 37 dd 1H J 29 121 | 36 36 ddd 1H J 26 53 134 | 34 33 ddd 1H J 26 53 134 | 14 14 s 2H | 13 13 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1C1CCC(=NO)C=C1c1ccccc1 | ir: 13 11 9 11 10 12 13 36 34 13 14 12 17 8 5 5 3 4 5 5 5 3 3 3 2 2 2 2 3 4 4 4 13 20 2 3 2 3 4 7 17 20 53 9 4 3 4 4 7 1 3 3 3 2 2 2 3 2 3 3 3 6 3 7 3 3 9 9 8 4 13 12 11 16 16 18 30 30 50 10 6 4 6 6 3 2 3 2 2 2 3 4 6 7 8 4 5 6 14 13 2 7 5 6 6 3 3 2 2 2 4 6 8 6 6 3 4 4 3 3 3 4 5 3 3 3 3 3 2 3 5 3 3 3 3 17 3 26 11 11 10 4 10 10 34 15 6 4 5 17 7 0 36 1 2 4 2 11 14 4 2 2 2 10 8 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 3 3 3 4 3 3 3 4 3 5 7 13 28 39 100 87 16 12 9 4 3 2 9 9 3 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 1 1 2 1 1 1 2 1 1; 1HNMR: 94 94 s 1H | 74 73 m 5H | 73 72 t 2H J 77 | 71 71 m 1H | 67 67 m 2H | 39 38 s 2H | 37 36 m 1H | 30 29 dddd 1H J 9 58 84 132 | 28 27 dddd 1H J 9 57 84 134 | 22 21 ddt 1H J 58 84 115 | 20 19 ddt 1H J 57 84 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1n[nH]c2cccc(-n3cncn3)c12 | ir: 8 7 4 43 18 44 28 11 8 9 6 7 7 3 3 3 6 2 2 5 7 6 5 7 5 1 1 4 4 3 2 5 4 2 2 9 29 24 15 6 8 6 8 4 4 1 24 37 27 16 4 5 3 2 2 3 3 1 3 3 3 4 3 3 9 1 12 3 3 1 5 3 4 3 4 3 2 2 14 13 6 5 4 9 5 9 5 3 2 2 7 12 14 4 4 4 24 21 12 13 32 3 4 3 1 7 7 6 17 32 44 2 2 2 3 3 1 4 5 4 1 2 3 2 1 2 3 2 3 4 3 4 2 3 3 2 9 14 19 8 2 3 3 4 7 6 11 4 2 3 3 1 2 4 6 26 9 12 12 14 22 4 18 9 22 4 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 2 2 3 3 1 2 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 3 1 1 3 2 1 2 3 3 1 2 3 2 1 2 3 3 1 2 3 2 2 3 5 3 7 24 30 100 31 72 11 7 4 3 3 3 2 3 4 2 3 2 3 2 3 10 5 5 2 3 3 6 13 10 15 2 4 19 26 41 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 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: 92 91 d 1H J 16 | 85 85 d 1H J 18 | 78 78 dd 1H J 13 71 | 76 75 dd 1H J 12 85 | 75 74 dd 1H J 73 85 | 63 62 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc2c1Sc1ccccc1N2 | ir: 2 4 7 19 5 10 14 5 5 6 3 5 2 5 5 8 3 7 10 16 8 4 4 5 9 7 7 2 4 2 9 13 4 6 4 2 6 10 3 1 3 15 74 73 8 0 7 66 64 20 9 7 7 5 3 3 3 8 5 5 5 4 3 1 2 2 2 3 6 3 3 7 9 9 10 17 10 5 1 1 5 6 17 8 4 16 6 4 3 2 2 1 3 24 1 3 34 4 1 3 4 36 7 3 4 9 6 38 26 5 8 13 8 5 1 1 3 3 3 3 3 1 1 2 2 2 2 4 2 2 2 3 6 12 4 20 19 32 54 18 8 10 1 18 5 2 6 14 3 59 15 7 2 1 3 7 15 44 10 5 7 100 27 5 3 1 2 2 2 1 1 2 2 1 1 2 1 1 1 3 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3 3 1 1 2 2 2 2 2 2 2 3 6 2 9 10 26 54 77 82 6 23 6 5 5 3 2 2 4 3 3 2 2 2 1 2 2 1 1 3 3 8 4 36 79 36 22 8 5 6 3 4 3 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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; 1HNMR: 75 75 s 1H | 73 73 dd 1H J 18 70 | 73 72 t 1H J 75 | 72 72 td 1H J 17 73 | 71 71 dd 1H J 15 73 | 71 70 td 1H J 15 71 | 70 70 dd 1H J 11 75 | 69 69 dd 1H J 11 75 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCOCC1C(=O)O | ir: 1 2 4 4 0 4 4 2 2 2 6 7 1 12 14 12 6 5 7 3 33 100 51 60 90 16 1 4 6 3 3 2 2 2 2 1 2 3 2 2 3 4 3 4 2 3 2 1 2 4 3 4 3 4 2 1 2 6 5 6 2 6 3 3 3 4 3 6 4 5 7 5 4 13 8 6 9 46 29 74 25 7 9 36 13 12 1 2 9 23 19 1 7 7 24 30 13 20 2 8 2 2 1 1 2 2 1 2 2 5 6 5 4 2 1 3 2 2 2 2 3 2 3 4 4 2 2 2 2 2 1 2 4 2 1 2 2 1 2 2 2 2 27 8 16 11 0 3 2 0 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 2 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 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 3 4 4 6 5 2 0 1 2 1 0 1 2 1 2 6 5 3 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 100 99 s 1H | 41 40 dd 1H J 53 104 | 38 38 dd 1H J 53 104 | 37 37 m 1H | 37 36 m 2H | 29 28 ddd 1H J 41 64 126 | 27 27 ddd 1H J 40 62 125 | 24 23 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc2ccccc2n1-c1ccc([N+](=O)[O-])cc1 | ir: 5 4 3 4 4 5 2 3 6 6 8 9 8 16 12 7 8 4 4 3 12 16 31 77 95 26 13 11 7 7 3 4 3 5 3 3 3 6 3 3 8 53 90 6 4 3 4 10 7 9 16 7 7 29 4 3 4 6 9 2 3 3 3 3 3 3 3 3 4 4 6 3 4 3 10 6 22 100 19 11 5 4 5 3 2 3 4 6 18 19 5 16 3 2 3 11 3 3 4 3 2 2 4 4 3 3 3 2 2 3 5 8 3 3 10 6 2 3 2 3 3 3 4 17 15 11 6 2 2 3 3 3 3 3 18 2 3 3 3 26 7 9 14 10 12 4 3 3 5 36 7 6 23 5 5 3 4 4 4 5 4 3 3 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 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 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 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 3 3 5 4 6 0 58 39 54 33 7 6 6 4 3 7 2 63 8 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 83 82 m 2H | 79 79 m 1H | 77 76 m 2H | 76 76 td 2H J 12 27 | 74 73 td 1H J 12 66 | 72 72 td 1H J 14 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1OC(COc2cccc(Cl)c2)CN1CCCCO | ir: 4 3 7 6 13 22 41 16 6 7 10 5 8 9 4 5 3 3 2 3 4 4 5 3 3 4 11 3 4 5 4 2 2 1 2 2 2 2 2 5 5 3 2 2 2 5 31 100 6 0 2 5 4 1 4 4 4 3 3 3 2 2 2 7 14 12 36 22 30 8 8 9 5 1 3 11 4 3 5 4 3 2 4 7 8 4 12 23 24 40 47 12 16 7 19 7 3 6 8 4 4 3 3 2 5 6 8 15 10 7 6 3 3 4 6 3 7 11 8 19 13 10 15 8 11 10 4 3 1 10 8 3 1 2 2 2 3 7 6 3 20 4 3 0 1 2 2 2 3 5 85 88 4 5 8 2 3 3 2 4 2 3 2 1 1 2 1 1 1 2 1 0 1 2 1 1 2 3 1 1 1 2 1 0 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 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 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 3 2 2 2 2 3 3 3 4 7 4 4 6 4 4 2 5 16 17 19 19 81 23 8 3 6 3 3 33 57 8 4 3 4 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 3 2 2 2 2 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 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; 1HNMR: 73 72 t 1H J 80 | 71 70 ddd 1H J 12 22 81 | 69 68 t 1H J 21 | 68 68 ddd 1H J 12 21 80 | 49 48 ddd 1H J 33 40 71 | 44 44 dd 1H J 40 123 | 42 41 dd 1H J 40 123 | 38 37 dd 1H J 33 117 | 36 35 m 2H | 35 34 dd 1H J 32 118 | 34 34 m 2H | 30 30 t 1H J 58 | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1cnc(N)cn1 | ir: 2 3 3 3 2 2 7 3 7 4 5 14 6 23 10 1 5 9 6 3 16 8 3 2 2 1 3 2 2 1 1 3 1 2 1 1 1 2 1 1 1 0 0 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 3 2 3 12 7 13 2 1 1 2 3 2 2 2 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 3 9 2 0 0 0 0 1 0 2 1 1 0 0 0 0 0 1 2 2 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 7 7 5 3 2 1 2 2 2 1 1 1 2 4 5 15 48 12 2 4 9 4 2 1 1 1 19 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 1 1 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 1 1 1 0 1 1 2 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 8 100 61 5 2 1 0 0 1 2 1 1 27 24 6 64 1 1 2 1 1 0 2 1 0 1 1 1 0 0 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9 | 76 76 s 1H | 52 52 s 2H | 37 36 t 2H J 63 | 33 32 s 3H | 30 29 td 2H J 9 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)NN=C2C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc32)cc1 | ir: 3 6 1 5 3 3 3 5 2 9 18 12 15 16 9 12 3 7 11 3 3 6 2 4 16 12 4 1 4 2 3 4 3 1 1 4 2 3 1 2 1 0 1 2 3 1 1 2 1 5 4 2 6 26 11 15 2 0 2 2 1 1 2 9 11 3 3 8 8 8 1 2 1 1 1 1 2 2 2 3 7 9 16 11 19 18 12 13 11 12 6 7 6 10 9 3 1 3 2 4 12 5 2 2 1 1 2 1 1 7 2 1 2 3 7 3 5 5 3 7 4 10 10 8 5 8 10 15 10 6 5 10 12 6 3 0 0 1 1 1 0 2 6 4 2 2 2 6 1 6 8 1 1 1 3 1 5 1 1 0 1 1 1 4 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 3 2 2 3 2 3 4 2 1 12 7 19 35 9 4 2 3 3 3 11 100 8 5 4 2 1 1 1 2 1 1 2 2 2 2 3 9 13 26 21 12 4 6 3 2 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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; 1HNMR: 96 96 s 1H | 87 87 s 1H | 79 78 m 2H | 73 73 m 2H | 73 72 dd 1H J 7 89 | 67 67 d 1H J 30 | 67 66 dd 1H J 30 89 | 37 36 tdt 1H J 16 36 55 | 30 30 m 1H | 30 29 dd 1H J 39 153 | 28 27 m 2H | 24 24 d 3H J 10 | 21 20 dddd 1H J 39 63 90 131 | 20 19 m 1H | 19 16 m 4H | 16 14 m 3H | 14 13 ddd 1H J 64 90 130 | 9 8 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1 | ir: 23 28 23 22 17 8 10 9 13 8 3 6 9 9 1 9 8 5 2 7 7 3 2 6 7 3 3 8 8 4 3 7 7 2 3 8 8 3 9 10 7 1 5 10 5 1 3 9 5 5 7 9 9 4 7 11 6 0 6 9 5 1 6 8 4 1 5 9 4 2 6 10 3 1 6 7 3 1 7 9 2 2 6 7 2 2 7 6 2 3 8 9 5 6 11 8 3 9 14 9 2 10 23 30 32 33 23 18 8 27 92 100 42 37 21 19 11 12 11 12 16 12 11 10 6 6 9 5 2 7 8 4 2 6 7 4 5 8 7 3 2 6 6 2 3 6 6 2 3 6 6 2 3 7 5 2 3 7 5 1 3 7 5 1 4 7 4 1 4 8 4 0 4 8 4 1 4 7 4 1 5 7 3 1 5 7 3 1 5 7 3 2 6 6 3 2 6 6 2 2 6 6 2 2 6 6 2 3 6 5 2 3 7 5 1 3 7 5 1 3 7 5 1 4 7 4 1 4 8 4 1 4 7 4 1 5 7 4 1 5 7 3 2 5 7 3 2 5 6 3 2 6 6 3 2 6 6 2 2 6 6 2 3 6 5 2 4 7 6 3 5 9 7 3 10 15 20 5 7 12 10 13 12 55 42 11 12 7 6 3 5 7 4 2 5 6 4 2 5 6 3 2 5 6 3 2 5 6 3 2 5 6 3 3 6 5 3 3 6 5 2 3 6 5 2 3 6 5 2 3 6 5 2 4 7 4 2 4 7 4 1 4 7 4 1 4 7 4 2 4 6 4 2 5 6 3 2 5 6 3 2 5 6 3 2 5 6 3 3 5 5 3 3 5 5 3 3 6 5 2 3 6 5 2 3 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2; 1HNMR: 39 38 dt 4H J 45 122 | 38 38 dt 4H J 45 121 | 18 17 dq 8H J 45 57 | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(-c4ccc(N)cc4)nc32)CC1 | ir: 10 8 9 14 11 8 17 16 11 11 6 7 8 3 5 5 2 2 5 4 2 2 4 6 2 5 4 2 2 2 2 1 3 5 4 17 24 5 4 2 6 18 48 19 4 2 3 4 2 2 1 4 3 0 7 41 21 10 4 2 2 4 3 1 3 7 4 3 4 8 1 0 10 3 3 1 3 7 6 2 5 22 2 2 3 8 4 5 4 6 10 2 2 2 2 4 4 3 10 7 4 3 2 2 3 5 14 2 3 3 5 5 4 2 5 7 5 7 9 4 9 5 10 10 12 6 10 3 2 5 3 4 2 3 4 10 8 4 2 2 2 5 6 2 1 4 11 5 3 6 8 14 17 100 10 6 14 22 9 8 2 2 2 23 20 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 3 3 2 2 3 2 5 4 4 13 20 11 5 11 14 3 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 12 6 7 1 1 1 1 1 1 2 2 3 45 45 7 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 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; 1HNMR: 81 81 s 1H | 79 79 m 2H | 67 66 m 2H | 47 47 p 1H J 38 | 45 44 s 2H | 41 40 qt 1H J 40 55 | 40 39 ddd 1H J 44 62 105 | 39 38 m 3H | 38 37 dd 1H J 40 132 | 37 36 m 5H | 35 34 ddd 2H J 53 81 115 | 34 33 dd 1H J 40 132 | 23 22 dddd 2H J 38 53 80 135 | 21 20 dddd 2H J 37 53 81 134 | 13 12 d 3H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cnc2ccc(NC3=NCCN3)c(Br)c21 | ir: 4 7 6 5 4 30 32 9 3 3 6 5 8 9 10 7 13 21 20 16 37 26 12 6 5 11 13 13 23 26 24 18 7 6 5 6 5 5 3 7 10 4 3 4 3 2 2 2 3 3 3 3 3 6 8 26 20 5 4 3 3 4 4 4 4 16 6 12 8 3 7 15 5 3 3 3 4 3 2 2 2 2 2 2 2 2 2 3 3 3 4 3 2 2 2 3 1 3 14 5 6 5 8 11 17 10 3 4 4 3 3 2 4 5 0 24 2 5 12 4 4 4 3 3 7 4 3 3 2 3 4 11 23 23 2 4 5 25 4 2 3 2 2 4 4 2 2 3 7 12 3 10 10 2 30 38 80 8 4 0 2 3 20 4 3 4 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 2 2 3 3 2 4 8 16 8 7 8 15 5 4 3 4 3 3 2 3 2 2 2 2 2 2 2 2 3 4 3 6 11 18 30 100 37 23 36 17 3 4 3 3 3 4 3 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 82 81 d 2H J 12 | 76 75 m 2H | 53 53 m 1H | 40 40 d 3H J 7 | 37 36 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | ir: 3 2 4 4 3 4 3 3 4 4 4 4 1 4 10 2 4 4 10 18 7 10 2 3 2 3 2 3 4 17 8 2 1 2 2 3 8 6 2 2 2 3 1 1 1 1 2 1 2 2 2 10 6 4 2 1 5 2 3 2 5 8 4 7 6 9 16 10 15 16 10 6 3 4 5 12 4 2 4 4 5 8 9 16 44 63 28 28 30 21 10 5 15 13 9 3 8 7 3 3 9 5 0 5 9 6 11 7 21 13 7 7 9 9 16 15 12 10 5 7 6 10 18 9 13 10 7 3 5 7 6 9 11 8 14 14 12 9 1 5 10 100 10 2 1 2 2 1 1 1 1 1 1 1 1 1 1 10 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 2 1 1 2 3 3 2 4 4 15 11 7 8 17 7 12 6 12 20 26 39 37 13 4 5 3 4 2 2 14 26 12 6 3 2 2 3 2 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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; 1HNMR: 54 53 tdt 1H J 8 17 46 | 37 36 tdt 1H J 41 57 68 | 34 34 d 1H J 57 | 26 25 tdq 1H J 15 31 64 | 24 22 m 2H | 22 21 m 4H | 21 20 m 2H | 19 18 m 2H | 17 13 m 9H | 13 12 dddd 1H J 47 66 81 127 | 12 11 ddd 1H J 73 95 117 | 10 10 s 2H | 10 9 dddd 1H J 27 43 71 86 | 7 7 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1c(Nc2cccc(Cl)c2)n[nH]c1N | ir: 2 2 3 5 5 7 7 8 6 9 30 36 12 8 4 4 5 5 7 6 5 4 7 9 6 4 2 4 3 4 2 2 2 1 1 5 6 7 1 3 2 1 1 2 3 0 3 8 18 32 58 32 2 4 3 4 1 1 2 1 1 1 2 1 1 1 3 8 5 2 2 3 3 3 1 1 3 3 2 2 1 1 4 17 14 1 3 2 3 1 1 1 1 1 1 1 0 1 1 13 3 1 1 1 2 2 5 28 1 2 2 1 0 1 3 5 2 1 1 1 2 1 1 1 2 1 3 3 0 1 1 1 1 3 1 1 3 7 7 3 1 1 2 4 1 2 1 1 1 2 10 13 5 3 11 100 14 10 3 1 3 42 12 9 3 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 2 13 6 2 1 2 1 1 1 2 1 1 1 1 1 2 3 1 5 10 20 6 8 6 10 9 31 21 14 15 14 39 20 2 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 93 92 s 1H | 76 76 s 2H | 76 75 t 1H J 22 | 73 72 t 1H J 79 | 72 71 ddd 1H J 12 22 77 | 70 70 ddd 1H J 11 22 79 | 65 65 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(Cl)c(F)c(F)cc2c1=O | ir: 1 3 4 2 2 1 2 1 1 2 3 10 3 2 2 2 4 6 3 2 2 4 1 5 1 3 2 1 2 2 1 1 1 3 2 2 1 2 2 0 1 3 2 0 4 4 6 11 18 53 5 7 1 3 11 11 7 3 6 3 2 2 2 1 2 5 2 39 5 6 2 1 4 3 3 1 2 6 1 1 1 1 1 1 2 2 9 6 2 2 3 8 3 1 1 1 1 5 1 1 1 1 1 2 3 3 5 5 8 1 1 1 2 3 4 2 1 3 20 8 2 2 2 2 5 5 4 4 2 1 1 1 1 5 100 3 1 3 2 1 1 2 8 30 3 5 4 23 22 12 4 8 20 13 10 7 5 2 2 5 31 13 1 3 6 3 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 1 2 2 3 4 9 6 22 31 82 8 30 9 2 1 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 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 1 1; 1HNMR: 84 84 s 1H | 82 82 dd 1H J 48 121 | 74 73 dt 1H J 47 77 | 71 69 m 2H | 43 42 q 2H J 71 | 13 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ncc2c(Br)c(-c3ccc(F)cc3)sc2c1O | ir: 14 26 21 9 26 13 11 11 7 3 4 3 4 2 2 2 7 3 5 3 4 3 7 12 6 4 5 18 20 9 4 3 3 1 3 5 15 5 3 3 30 15 3 7 5 20 3 2 3 3 2 3 3 8 17 23 5 0 4 6 2 3 30 15 3 5 6 16 6 13 7 3 14 21 15 21 40 9 3 2 3 4 3 3 22 25 12 3 3 10 4 2 3 13 3 3 18 3 3 2 2 2 2 5 7 13 4 4 5 26 2 3 2 3 2 6 10 32 15 8 4 3 3 3 4 3 8 5 25 2 1 2 3 2 3 11 2 2 2 2 5 24 2 3 3 2 1 6 52 4 2 2 2 4 3 4 6 19 8 3 3 7 4 2 4 3 2 3 29 4 3 2 3 2 2 3 42 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 3 2 2 2 2 2 2 6 3 2 2 2 2 2 2 2 3 3 3 5 17 21 69 65 100 13 3 2 2 2 3 7 65 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 87 87 s 1H | 77 76 m 3H | 72 72 m 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)CCc1ccc(C#N)cc1 | ir: 6 3 6 2 2 4 5 2 1 14 13 5 3 3 3 1 0 2 3 1 0 2 4 2 14 19 4 7 1 3 2 1 2 8 13 6 4 13 10 4 4 6 3 2 2 2 2 2 2 2 2 4 2 4 4 9 18 5 5 1 6 9 13 3 2 3 2 1 2 17 3 0 2 2 1 0 2 2 1 0 2 2 1 1 2 5 1 3 3 2 1 1 2 3 2 7 37 7 3 2 3 2 0 2 6 12 3 5 4 2 1 2 16 14 12 13 5 5 7 10 8 6 10 11 7 12 4 10 6 22 13 11 7 4 17 9 7 1 1 4 4 2 5 6 45 10 24 7 3 2 2 3 6 2 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 19 1 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 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 2 1 2 4 4 6 6 3 4 3 2 3 3 2 7 5 9 26 27 10 31 100 12 15 6 6 5 3 2 1 2 3 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 76 75 m 2H | 73 72 dt 2H J 9 79 | 29 29 tt 2H J 9 72 | 27 26 t 2H J 75 | 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)c1cc(OC)c(OCc2ccccc2)cc1C(=O)c1ccccc1 | ir: 1 2 2 3 5 3 9 2 4 3 5 2 2 3 2 3 2 1 2 2 2 4 3 3 3 2 1 1 2 6 7 5 1 4 7 10 35 8 59 18 11 7 3 1 1 1 1 3 2 1 0 1 0 0 2 2 1 3 1 0 0 1 3 5 5 13 5 17 17 13 25 1 6 2 3 3 1 2 4 3 1 0 0 0 0 0 2 1 1 3 1 0 1 0 1 4 1 2 3 1 1 1 4 6 2 2 1 1 1 1 0 2 1 8 1 13 16 15 10 2 1 4 10 4 2 4 3 2 4 3 7 1 2 7 7 14 36 9 3 0 1 14 60 23 12 8 7 4 2 1 1 2 12 9 3 2 1 1 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 0 0 0 0 2 1 1 1 1 1 1 2 10 7 5 15 100 18 10 4 3 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 m 2H | 76 75 ddt 1H J 16 66 85 | 75 74 m 3H | 74 74 m 1H | 74 74 s 2H | 74 73 m 2H | 73 73 m 1H | 51 51 t 2H J 9 | 44 43 q 2H J 64 | 39 39 s 2H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN1C(=O)N2CC(COS(C)(=O)=O)N=C2c2c1nc(C1CCCC1)n2COC | ir: 2 2 3 3 2 3 5 2 1 1 1 1 1 1 2 1 1 1 2 3 2 2 2 1 1 1 2 2 1 1 4 1 2 2 1 1 1 1 1 3 2 2 1 1 3 7 2 1 4 2 4 2 1 1 1 1 1 4 3 1 2 1 1 1 2 1 1 1 3 2 3 7 2 3 4 2 4 6 5 2 1 1 1 1 1 1 2 3 34 6 1 1 1 1 1 1 1 1 3 2 9 12 3 2 2 2 1 2 2 2 2 2 2 3 1 2 2 1 2 2 2 7 3 2 2 1 1 1 2 1 1 1 1 2 2 1 1 1 3 5 4 2 3 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 4 3 100 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 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 3 17 4 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 54 53 s 2H | 45 44 m 3H | 43 42 m 2H | 41 40 t 2H J 73 | 33 33 s 3H | 31 30 s 3H | 29 28 qdd 1H J 13 30 45 | 21 20 m 2H | 18 17 m 6H | 17 16 ddddd 2H J 27 40 75 95 117 | 11 10 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(I)ccc3N2)c1=O | ir: 18 9 3 5 9 18 9 11 8 4 7 12 30 11 16 3 9 3 3 6 7 8 7 6 3 4 2 3 7 4 8 6 14 17 6 4 8 11 5 11 12 10 8 13 72 10 8 4 4 7 6 12 3 9 70 19 24 23 11 3 8 11 9 40 100 43 77 35 30 17 10 7 5 28 13 77 38 2 6 3 12 24 13 7 24 10 5 4 7 19 14 18 10 18 7 14 8 22 8 4 5 12 36 3 8 3 8 22 35 49 26 24 11 5 9 6 6 15 30 22 25 12 24 23 22 10 8 5 3 5 4 4 6 9 19 10 7 7 11 5 8 5 42 5 2 3 3 11 2 4 4 9 51 6 3 7 59 5 3 1 6 4 10 17 38 14 2 0 2 4 2 0 2 3 2 0 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 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 2 2 2 3 2 2 5 5 5 8 7 5 7 3 7 6 15 35 19 45 48 8 56 80 41 41 15 19 7 4 6 4 2 2 4 3 2 1 2 4 2 2 2 4 5 2 6 10 31 25 51 11 4 2 5 4 2 2 2 2 2 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 82 81 d 1H J 20 | 78 77 m 2H | 77 77 d 1H J 75 | 76 76 dd 1H J 16 53 | 73 72 t 1H J 56 | 41 40 t 2H J 87 | 18 17 dtt 1H J 54 68 135 | 16 15 td 2H J 54 88 | 10 9 d 7H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)CNC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2c1 | ir: 1 3 4 2 2 4 7 7 3 4 8 8 5 8 4 5 2 4 6 9 39 23 23 15 9 4 6 4 3 5 3 4 7 8 4 19 33 28 45 44 22 40 23 7 2 8 7 0 5 7 10 12 7 23 23 19 16 16 7 1 7 5 4 4 6 3 2 2 8 8 7 6 4 3 2 1 3 5 2 0 3 7 4 10 4 16 2 1 3 2 9 11 5 3 2 3 6 3 4 1 4 2 2 7 9 4 1 10 5 4 1 7 14 11 2 4 18 8 6 6 10 11 8 9 15 8 7 6 8 7 5 22 6 4 3 5 5 4 3 6 14 100 13 14 20 31 27 54 26 35 9 12 11 5 7 7 21 6 7 3 2 1 5 2 2 0 1 3 7 0 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 2 1 3 2 3 2 3 2 0 4 5 7 6 19 27 42 57 29 24 11 4 8 10 11 3 3 3 4 1 2 3 2 1 5 3 4 2 2 9 27 38 42 8 9 5 3 3 2 2 3 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2; 1HNMR: 90 90 t 1H J 19 | 88 87 d 1H J 17 | 86 85 m 1H | 82 82 dd 1H J 20 88 | 81 80 dd 1H J 15 89 | 77 77 t 1H J 52 | 76 75 m 2H | 74 73 m 2H | 33 32 d 2H J 53 | 10 9 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(=COCF)c1ccccc1C | ir: 6 8 5 3 1 3 8 5 7 2 1 2 3 2 2 2 2 1 3 4 3 1 1 2 1 1 1 0 1 4 4 4 6 3 1 5 5 1 4 6 2 2 16 11 1 2 1 1 1 1 1 0 1 3 1 1 1 1 1 2 5 8 4 7 6 12 5 8 16 2 1 2 1 2 3 3 2 1 1 1 1 1 1 1 1 1 10 12 2 4 6 1 1 1 2 10 13 6 0 9 4 1 0 0 1 1 1 2 1 1 0 1 1 1 1 2 2 1 0 1 1 1 1 1 2 5 14 3 1 19 11 3 2 1 1 1 8 9 1 1 1 3 2 1 1 2 3 100 24 1 1 1 1 0 1 1 1 0 0 1 1 1 2 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 2 1 1 1 1 1 1 1 1 1 2 2 6 5 9 10 34 19 5 1 2 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1; 1HNMR: 75 74 m 1H | 73 72 m 4H | 57 57 d 1H J 10 | 56 56 d 1H J 10 | 38 38 s 3H | 24 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCC(CCCCCBr)CC1 | ir: 13 12 20 13 17 21 35 18 14 20 53 26 19 25 24 16 10 9 9 8 15 15 10 8 8 8 11 8 8 10 11 9 7 9 9 8 9 10 14 10 13 12 11 10 10 9 8 7 7 8 7 7 7 11 12 11 12 12 17 8 10 16 8 9 11 9 9 7 9 8 10 7 7 8 7 7 8 8 7 7 7 7 7 7 7 8 12 8 10 9 8 7 8 8 8 9 10 11 11 8 9 12 14 18 19 25 14 17 20 29 11 16 11 14 19 20 25 18 22 56 81 45 80 25 21 11 13 17 31 16 28 29 13 12 12 31 12 15 8 9 11 7 8 10 10 7 6 12 12 0 24 100 13 15 10 4 6 10 8 5 7 9 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 8 7 7 7 7 8 8 7 9 10 10 14 10 11 11 16 20 12 14 10 14 12 13 15 37 90 16 10 10 8 9 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 37 37 ddd 2H J 58 85 123 | 34 34 m 4H | 19 18 m 4H | 17 16 ddt 2H J 57 84 124 | 16 15 ddt 1H J 57 66 115 | 15 14 s 7H | 15 14 m 2H | 14 12 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CC(=O)c1ccccc1C | ir: 3 2 1 2 3 4 6 4 3 2 1 2 4 2 2 2 10 3 3 7 9 4 11 6 5 1 2 2 2 2 1 2 2 2 3 7 4 4 8 7 6 6 47 18 3 0 1 3 2 1 3 2 3 2 2 2 2 2 1 2 1 1 2 4 2 1 2 3 4 6 4 4 3 3 5 10 3 1 2 2 1 1 2 2 2 2 2 2 2 2 11 3 2 2 4 4 9 4 3 2 2 2 2 2 2 3 7 3 1 2 3 1 1 3 5 3 4 5 4 4 7 7 12 8 4 9 25 7 11 8 9 3 5 3 2 6 7 4 2 3 3 11 33 21 100 20 15 3 8 37 10 2 1 3 2 1 1 3 2 2 3 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 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 3 2 2 2 3 3 4 3 2 3 3 2 3 11 30 8 17 22 28 6 3 3 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 dd 1H J 16 78 | 74 73 td 1H J 16 76 | 73 72 m 2H | 42 41 q 2H J 66 | 40 40 s 2H | 25 24 d 3H J 6 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1CC(c2ccc(F)cc2)c2ccc(F)cc21 | ir: 0 0 0 1 0 1 1 0 0 0 0 2 1 0 0 0 1 1 0 0 4 1 0 0 0 0 1 0 0 0 1 1 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 9 12 4 0 3 0 0 0 0 0 0 1 1 4 1 2 0 0 1 0 0 0 0 0 0 0 1 3 5 7 12 4 9 6 2 1 5 1 1 2 1 2 5 1 1 0 0 2 1 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 2 0 0 1 1 2 1 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 1 24 2 3 1 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 2 7 31 4 2 1 1 1 2 6 100 8 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 71 71 m 3H | 71 70 ddd 1H J 7 22 122 | 52 51 m 1H | 44 43 td 1H J 8 67 | 27 26 d 1H J 44 | 25 24 ddd 1H J 57 68 141 | 22 21 ddd 1H J 57 68 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNc2cccc(Cl)c2C(O)c2cccc(OC)c2OC)c(OC)c1 | ir: 3 4 5 4 3 7 15 14 17 18 11 5 6 15 3 2 4 11 13 10 4 9 17 11 2 4 7 5 10 7 6 2 5 9 5 2 5 5 8 10 3 2 4 4 9 9 7 32 19 36 9 4 8 11 35 8 3 19 3 4 4 2 8 26 10 14 11 15 12 7 4 8 3 9 8 6 2 4 3 4 3 12 4 32 33 42 29 10 8 6 2 3 7 10 10 13 4 5 3 2 4 3 4 11 4 3 2 3 1 3 3 5 13 6 2 5 6 6 4 14 17 3 5 3 2 5 8 6 5 1 3 3 3 3 10 16 6 15 13 14 90 26 9 3 4 2 1 2 2 56 12 23 12 17 4 11 31 7 13 12 4 2 21 17 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 3 2 2 5 5 4 5 5 15 9 14 100 52 22 12 1 7 6 8 66 25 12 8 2 6 4 3 2 5 3 5 3 2 10 23 33 64 24 34 27 16 8 4 5 2 3 1 1 1 1 1 1 1 1 0 1 2 1 0 1 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 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 73 72 dd 1H J 11 82 | 72 71 m 3H | 70 70 m 1H | 69 68 dd 1H J 12 80 | 68 67 dd 1H J 13 84 | 66 65 dd 1H J 23 85 | 65 64 m 2H | 61 61 m 1H | 46 45 dd 2H J 8 54 | 39 38 m 12H | 34 34 d 1H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)[C@H](CCCCNC(=O)OCCCCl)NC(=O)OCCCCl | ir: 26 17 18 6 4 2 4 4 2 3 3 4 1 2 3 3 2 2 1 0 1 1 2 1 5 3 10 31 5 25 13 31 11 4 6 13 2 1 1 1 5 1 2 1 1 1 1 2 1 1 3 4 2 3 1 1 1 0 1 3 1 1 2 5 8 5 2 23 4 6 4 2 5 4 2 15 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 2 2 2 1 2 3 2 2 7 9 10 7 6 21 16 10 18 22 13 25 14 21 13 14 16 5 8 4 5 3 3 3 3 1 11 2 3 4 0 1 2 2 1 1 3 5 14 31 32 25 14 5 100 18 4 1 0 0 1 1 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 1 1 2 4 11 5 6 3 2 3 2 3 4 16 24 1 2 1 1 0 1 1 1 0 1 1 1 1 0 1 0 1 0 1 1 1 1 2 2 4 26 60 60 16 6 2 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 52 51 d 1H J 93 | 50 49 t 1H J 55 | 43 42 dd 1H J 44 64 | 42 42 m 1H | 42 42 m 4H | 42 41 t 1H J 27 | 37 37 t 4H J 40 | 31 30 q 2H J 53 | 22 21 tt 4H J 39 53 | 19 18 dtd 1H J 66 83 139 | 17 16 dtd 1H J 66 83 140 | 16 15 m 2H | 15 14 m 1H | 14 13 ddd 1H J 72 81 154 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCCC(Br)c1ccccc1 | ir: 0 1 1 0 0 1 1 0 0 1 1 3 3 1 1 0 0 1 1 1 2 2 1 0 0 1 1 1 2 3 6 3 8 6 4 1 2 4 11 6 24 50 14 0 2 4 3 0 1 1 1 0 0 1 1 0 1 1 1 1 1 3 1 0 1 1 3 6 1 5 2 0 1 1 1 0 1 3 3 2 1 1 1 1 1 0 1 4 27 20 1 1 2 2 0 1 2 3 3 4 6 6 6 2 3 1 0 1 1 1 0 1 2 3 2 3 3 6 4 4 2 3 3 3 3 1 1 1 2 3 0 1 1 1 3 6 6 1 1 1 1 3 14 19 18 2 4 2 2 1 1 7 7 1 1 2 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 4 2 3 2 2 2 4 2 5 3 3 2 6 5 13 100 71 88 6 4 2 4 3 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 74 72 m 2H | 73 73 s 3H | 50 49 t 1H J 70 | 37 36 dt 1H J 39 113 | 35 35 dt 1H J 39 115 | 26 25 ddt 1H J 39 70 158 | 24 23 ddt 1H J 39 70 157 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC(CC)Oc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC | ir: 1 1 1 1 1 1 1 2 3 1 1 2 1 1 1 2 2 2 2 2 2 2 3 5 7 6 1 2 1 2 3 3 2 1 1 1 1 1 1 1 1 2 2 3 6 3 2 1 1 1 1 1 2 8 4 2 1 1 1 1 1 1 1 1 1 2 1 3 1 2 2 2 1 1 2 2 2 9 3 11 17 10 3 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 5 1 1 2 2 2 1 1 1 2 3 1 1 1 1 1 1 1 2 3 1 1 1 2 2 1 1 1 1 1 1 3 1 3 2 7 9 3 1 3 5 2 2 18 2 2 5 4 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 16 10 2 2 2 1 0 1 4 3 100 7 0 1 1 1 1 1 1 1 1 1 2 1 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 dd 1H J 16 80 | 77 76 m 1H | 76 75 dd 1H J 14 80 | 74 73 td 1H J 15 79 | 73 72 td 1H J 14 79 | 72 71 m 2H | 70 69 m 1H | 68 67 d 1H J 159 | 43 42 dddd 1H J 24 39 55 69 | 39 39 s 3H | 19 18 dqd 2H J 55 72 128 | 16 15 dqd 2H J 55 73 128 | 10 10 td 6H J 16 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1ccc(COc2ccc(OC3CN4CCC3CC4)cc2)cc1 | ir: 2 2 1 1 3 5 2 4 1 2 3 1 5 3 2 2 3 2 2 1 1 1 1 2 1 1 1 4 3 4 7 2 3 2 2 2 2 12 13 10 34 12 3 1 16 12 18 9 4 7 3 1 5 6 41 100 22 3 10 6 5 0 2 4 3 2 15 4 6 28 4 6 2 4 15 5 4 1 5 8 4 27 21 2 1 1 2 4 17 14 3 3 1 1 3 2 2 27 14 4 2 8 3 2 2 3 16 7 5 4 1 3 2 4 5 8 2 2 2 2 2 3 4 3 2 4 5 4 1 2 2 0 1 9 9 27 11 1 1 1 0 4 42 12 4 6 10 10 50 4 3 13 13 6 3 4 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 3 3 4 4 3 4 5 6 8 16 7 32 99 29 9 4 3 2 2 2 3 2 1 1 1 1 1 1 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 4H | 73 73 ddt 1H J 15 60 78 | 70 69 m 2H | 69 68 m 2H | 51 50 t 2H J 9 | 47 47 dt 1H J 24 55 | 31 31 dd 1H J 24 145 | 30 29 ddd 2H J 46 72 117 | 29 28 m 3H | 21 20 dq 1H J 46 54 | 20 19 ddt 2H J 46 71 141 | 17 16 ddt 2H J 47 73 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc(C(F)(F)F)cc1OCc1ccccc1 | ir: 1 1 1 2 9 3 3 2 2 3 4 1 0 1 1 0 1 1 1 1 1 1 7 2 3 2 2 1 1 4 13 20 4 2 3 3 3 4 9 100 16 3 3 2 3 0 1 1 1 0 1 4 2 7 9 6 1 2 3 1 1 0 1 1 2 3 5 10 14 12 4 1 1 2 1 1 1 2 3 1 1 1 0 0 1 2 3 5 12 5 1 2 2 2 1 1 1 3 5 11 2 1 5 13 1 1 0 2 13 6 1 2 4 58 9 5 3 5 9 20 5 3 3 2 2 2 4 7 4 3 1 1 1 1 6 15 7 5 3 1 1 2 1 19 3 4 2 0 0 1 3 9 3 3 1 1 12 4 1 1 1 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 2 3 5 15 82 24 16 2 2 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 d 1H J 112 | 77 77 ddq 1H J 13 25 112 | 74 73 m 5H | 73 73 m 1H | 72 72 dq 1H J 9 20 | 51 50 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO[C@@H]1CCC[C@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(N)=O)c(C)c23)C1 | ir: 0 0 0 1 1 2 1 1 1 1 1 1 2 1 1 4 3 6 4 2 11 10 2 1 2 1 2 3 2 2 2 2 1 1 1 1 1 2 5 5 12 24 12 5 4 4 2 3 6 1 1 0 0 1 1 6 2 1 1 2 2 2 1 1 1 0 1 1 2 2 1 1 0 1 1 2 1 1 1 1 2 3 2 0 0 0 0 0 0 1 1 1 1 1 0 0 4 1 1 0 2 1 1 2 3 1 1 1 0 1 1 2 4 1 1 0 1 4 9 3 2 1 1 1 1 3 3 1 1 1 1 2 2 9 3 2 1 0 0 0 0 0 0 0 0 0 1 2 2 1 2 4 6 13 8 2 5 9 100 11 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 0 0 1 1 1 1 1 1 0 0 1 1 2 2 2 3 3 4 1 1 1 0 0 0 1 0 0 0 0 0 0 1 2 4 5 1 0 1 1 4 7 12 30 9 3 2 21 17 2 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 s 1H | 84 83 s 1H | 75 74 s 2H | 73 72 dd 1H J 46 79 | 69 69 ddd 1H J 21 79 100 | 67 67 dd 1H J 21 121 | 47 46 m 1H | 38 37 dddddd 1H J 14 24 36 48 61 74 | 32 32 d 3H J 14 | 27 26 s 2H | 22 21 dt 1H J 45 141 | 20 18 m 2H | 18 16 m 4H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nc(=O)cc[nH]1 | ir: 0 2 3 1 0 2 3 1 0 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 3 1 1 3 2 1 2 3 3 2 4 66 33 43 28 21 4 2 3 7 11 10 12 8 6 1 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 3 3 8 9 11 3 4 1 1 2 2 1 2 9 3 1 1 2 2 1 1 3 2 1 1 4 3 2 2 3 2 1 2 3 2 1 3 4 2 1 3 5 3 5 3 3 2 1 2 3 1 1 3 3 2 1 2 3 1 1 3 5 1 2 3 3 100 50 33 3 3 6 33 43 45 25 3 3 2 1 3 4 6 10 7 4 0 1 3 2 1 1 3 2 0 2 3 2 0 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 2 2 1 1 3 2 1 1 2 2 1 1 3 2 0 2 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 2 3 2 1 2 3 2 2 3 5 3 3 3 8 6 4 7 6 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 5 4 11 25 25 12 9 5 3 2 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 77 77 dd 1H J 51 68 | 55 54 d 1H J 68 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(C)S(=O)(=O)Nc1ccc(F)c(C=O)c1F | ir: 2 5 6 13 10 20 8 4 9 6 17 5 4 10 4 6 7 6 3 17 9 4 5 6 4 8 3 2 7 9 5 6 15 10 9 8 9 7 16 12 16 9 7 5 8 4 2 4 6 3 3 2 3 5 8 18 16 2 3 6 5 2 4 2 5 19 12 8 5 22 17 21 14 7 7 13 2 3 2 1 2 4 5 7 10 8 4 8 36 36 100 44 19 6 4 6 3 3 6 5 1 5 10 5 5 3 8 19 13 12 9 6 4 1 1 2 1 2 3 9 5 6 22 10 7 16 7 7 18 5 6 3 2 4 1 1 1 1 3 9 30 6 6 1 1 0 1 12 3 8 6 2 1 2 1 0 1 8 3 2 5 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 2 1 1 1 1 1 1 0 0 1 1 1 2 2 4 3 8 8 14 4 3 3 1 0 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 2 3 6 20 67 48 19 9 3 2 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 96 96 d 1H J 37 | 76 75 dt 1H J 48 77 | 72 71 dd 1H J 77 103 | 31 30 q 2H J 86 | 28 28 s 3H | 13 12 t 3H J 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2nc(C(=O)N(C)OC)cc2-c2ccc(CCOS(C)(=O)=O)cc2)cc1 | ir: 10 10 6 7 13 8 5 6 4 4 3 2 5 7 4 5 3 5 6 3 2 2 4 2 2 2 3 2 2 3 2 1 1 2 2 3 1 2 3 1 1 2 4 3 15 5 4 4 4 4 7 10 7 6 19 100 11 9 5 5 4 4 5 8 4 6 16 6 6 10 5 8 28 30 8 13 5 6 5 3 3 2 1 1 2 3 4 19 59 22 4 4 2 5 2 1 2 7 14 17 24 22 13 5 2 3 3 2 2 1 0 1 3 2 0 2 3 2 1 5 9 8 9 5 8 37 6 3 7 4 18 15 4 2 3 4 3 1 1 2 2 1 5 3 2 1 1 3 22 18 19 5 8 3 1 2 2 1 2 4 1 1 1 3 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 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 2 2 3 6 4 3 2 2 2 1 2 3 2 3 2 2 8 31 34 9 28 41 21 14 14 2 5 3 2 1 2 2 1 1 2 2 1 1 1 2 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 76 m 4H | 72 72 dq 2H J 9 77 | 71 71 m 2H | 70 70 s 1H | 42 42 t 2H J 66 | 38 38 s 3H | 36 35 s 3H | 32 32 s 3H | 30 30 tt 2H J 8 66 | 30 30 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC1CC12CCNCC2 | ir: 1 1 0 1 1 0 1 0 1 2 1 0 1 0 0 0 1 1 1 1 1 2 2 2 0 1 1 1 14 8 4 2 5 2 1 1 1 2 1 1 1 0 2 2 1 1 1 0 0 0 1 4 7 13 3 2 1 0 1 1 1 1 1 2 1 1 3 1 0 10 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 0 1 4 4 1 6 1 2 3 2 3 7 6 2 1 1 1 1 0 1 3 1 1 8 10 2 2 2 3 2 2 10 11 9 1 0 0 0 0 1 1 0 3 13 6 1 1 1 1 1 0 1 0 1 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 0 0 0 0 1 2 1 7 6 1 0 0 0 1 2 1 0 1 1 0 0 0 1 0 0 0 2 3 4 14 100 13 3 3 12 5 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 57 56 d 1H J 68 | 35 34 p 1H J 39 | 29 28 dtd 2H J 13 38 135 | 27 27 dtd 2H J 13 39 135 | 26 26 dt 1H J 35 68 | 19 18 ddd 2H J 13 39 139 | 17 17 dd 1H J 35 79 | 16 15 ddd 2H J 13 39 141 | 15 14 dd 1H J 35 79 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(CN2CCN(Cc3nc4ccc(Cl)cc4[nH]3)CC2=O)cc1 | ir: 2 5 10 16 5 5 8 10 3 5 2 5 5 4 5 18 19 21 36 16 9 25 44 63 80 33 14 9 11 7 8 24 25 19 27 21 5 2 5 4 1 2 2 6 9 11 7 7 3 13 5 7 15 11 100 41 42 40 20 8 10 3 3 7 32 38 34 4 4 15 4 2 3 3 6 3 2 2 2 5 42 11 7 13 37 17 3 2 5 9 2 1 3 2 2 7 19 8 5 10 8 12 8 5 3 1 5 32 5 10 5 2 2 3 1 3 6 6 3 7 7 18 12 20 17 10 12 8 5 9 4 3 3 3 4 18 4 6 13 11 6 4 4 7 20 42 55 7 6 50 64 8 10 25 14 4 2 1 1 1 1 1 8 8 3 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 3 5 4 4 2 1 2 0 4 11 31 8 52 59 30 13 7 10 5 5 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 4 8 10 13 65 61 54 18 9 1 1 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 77 76 m 3H | 74 73 m 5H | 45 45 t 2H J 9 | 40 40 s 2H | 35 35 m 4H | 30 29 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc2c(NCc3ccc(OC)c(OC)c3)nc(-n3cncn3)nc2s1 | ir: 6 4 4 7 5 5 3 5 4 3 1 1 3 5 11 12 7 4 2 8 2 3 2 5 4 2 1 3 5 1 1 2 2 1 1 2 2 2 4 10 5 12 72 79 11 1 3 3 2 2 9 4 3 2 4 3 1 1 2 2 2 3 2 5 3 9 7 14 9 7 3 3 1 2 3 4 2 2 2 2 1 1 5 11 2 1 3 6 4 3 7 4 3 4 4 2 1 3 2 2 3 1 2 1 1 1 1 2 6 6 4 2 1 2 8 5 3 13 10 4 5 7 2 4 4 5 6 6 3 3 3 2 1 2 6 6 7 3 2 1 2 4 41 17 60 32 6 3 5 53 100 9 2 3 4 1 1 2 16 36 3 2 2 2 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 3 2 1 1 2 2 1 2 4 3 5 5 13 5 10 5 3 1 1 2 2 1 2 2 2 1 1 1 2 2 3 3 2 3 2 8 50 51 21 8 6 6 3 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 87 d 1H J 16 | 83 83 d 1H J 16 | 74 74 t 1H J 54 | 71 71 t 1H J 9 | 70 69 m 2H | 69 68 d 1H J 84 | 48 47 dt 2H J 8 53 | 39 38 d 6H J 22 | 29 28 qd 2H J 8 67 | 13 13 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(Br)cnc43)cc2s1 | ir: 3 2 4 3 3 5 4 7 2 7 23 10 16 25 5 14 7 21 12 10 7 4 7 11 5 1 1 2 2 1 2 2 4 1 1 1 2 6 4 17 3 1 2 1 1 1 1 2 4 2 2 2 1 1 4 18 2 2 1 1 1 1 2 1 1 1 1 2 4 2 5 2 2 5 1 4 1 2 2 2 4 3 1 1 2 3 3 2 10 8 7 6 3 16 20 6 6 6 4 11 1 4 7 11 4 7 9 6 5 2 2 3 6 3 2 2 5 2 1 5 3 2 2 7 9 2 1 2 2 2 6 5 5 1 4 2 2 1 0 2 9 3 6 5 4 16 100 13 1 2 17 1 1 2 7 2 1 1 1 0 2 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 2 3 3 2 1 1 2 2 1 1 10 3 7 9 3 6 6 4 24 37 18 13 3 3 3 2 1 1 1 1 1 1 2 1 4 6 14 28 18 8 4 4 1 2 1 1 2 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 87 86 d 1H J 18 | 86 85 d 1H J 16 | 83 83 t 1H J 9 | 77 76 dq 1H J 7 22 | 76 75 d 1H J 66 | 73 73 ddt 1H J 9 20 67 | 59 58 d 1H J 74 | 56 56 q 2H J 9 | 39 38 dddd 1H J 29 57 64 73 | 38 37 tdd 1H J 31 53 63 | 34 33 d 1H J 54 | 20 18 m 2H | 18 14 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)C=Cc2ccc(C#N)cc2)c(OC)c1OC | ir: 5 5 7 5 6 12 5 8 4 4 6 6 6 7 6 4 3 3 5 5 2 4 4 15 16 37 8 10 5 5 10 4 10 14 7 9 4 7 14 20 4 3 7 21 9 7 5 4 5 2 8 15 13 37 66 68 25 30 7 6 8 8 9 8 8 10 19 5 8 19 7 3 8 7 8 3 4 9 6 7 14 7 21 38 6 8 3 5 13 4 2 2 4 5 5 4 3 7 6 11 9 13 9 3 7 3 1 6 3 3 3 6 5 5 0 11 40 11 5 5 8 6 6 6 16 7 9 9 8 7 14 14 23 9 20 8 14 8 12 35 11 7 9 11 13 42 100 16 6 7 8 6 24 16 21 8 4 4 3 3 18 10 2 3 2 4 5 3 2 1 2 4 2 1 3 3 2 1 2 3 2 0 19 2 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 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 3 2 3 3 3 2 2 4 4 2 2 3 2 2 3 4 3 4 6 8 9 28 32 21 62 56 91 15 24 6 11 7 4 3 4 4 3 4 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 2 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 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 2 2 2 3 2 2 2 3 2 1 2 3; 1HNMR: 78 77 d 1H J 154 | 77 76 s 4H | 76 75 d 1H J 84 | 75 74 d 1H J 154 | 68 67 d 1H J 84 | 39 39 s 2H | 39 38 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccccc12 | ir: 0 2 4 2 1 2 3 2 3 4 6 2 0 2 4 7 2 2 4 2 1 2 3 4 2 3 10 9 31 16 9 8 13 11 24 55 13 5 9 3 7 18 18 18 34 6 4 1 2 3 2 1 2 3 2 0 2 3 2 1 2 3 2 2 2 3 2 3 5 14 3 1 2 4 2 3 8 6 5 2 3 3 2 5 13 3 1 4 3 6 5 4 4 4 3 2 5 3 2 2 4 3 0 2 4 3 4 2 4 2 0 3 6 13 2 2 9 6 22 13 9 10 15 12 8 12 20 8 5 4 1 5 8 17 48 11 7 33 6 6 5 59 15 12 6 12 5 6 5 8 4 5 3 1 4 2 2 2 2 3 3 1 2 2 2 2 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 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 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 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 4 2 2 2 4 2 1 3 5 3 4 8 15 34 100 34 18 8 3 3 4 3 2 4 6 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2; 1HNMR: 83 82 dd 1H J 14 86 | 81 81 dd 1H J 15 91 | 79 79 m 2H | 78 77 ddd 1H J 13 77 90 | 77 76 ddd 1H J 13 77 88 | 76 74 m 8H | 74 74 m 1H | 43 42 m 1H | 42 41 m 2H | 41 40 ddd 1H J 40 60 130 | 38 37 m 2H | 36 35 dd 1H J 60 106 | 13 13 d 2H J 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1nc(SCc2cc(F)cc(F)c2)ccc1N | ir: 1 1 1 1 1 1 1 1 1 1 1 1 4 2 3 3 4 9 4 2 4 4 7 14 2 4 2 2 1 2 4 4 5 24 4 3 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 3 20 7 3 1 0 1 1 1 0 1 1 1 1 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 14 4 2 1 2 3 3 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 2 1 1 1 2 4 1 1 1 2 2 1 1 1 1 1 3 4 1 1 1 1 1 1 1 1 3 1 1 1 0 2 3 11 8 2 2 3 34 6 10 20 7 3 3 9 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 2 8 11 5 4 2 2 2 1 1 1 1 1 1 1 0 0 1 4 7 54 7 1 1 1 1 1 1 1 2 6 13 8 100 26 2 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 d 1H J 81 | 71 71 s 2H | 69 68 m 4H | 60 60 s 2H | 45 44 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C1CCC(Oc2ccc3c(c2)CCN3)CC1 | ir: 7 9 14 7 5 6 7 7 7 7 8 7 5 7 6 6 6 7 6 5 7 6 5 5 6 6 6 5 6 5 5 5 6 6 6 5 5 6 6 5 5 5 7 6 5 5 5 4 5 6 5 6 6 13 45 14 9 9 7 5 6 7 7 7 7 9 13 8 18 11 9 6 6 7 7 8 6 6 5 5 5 5 4 5 5 5 13 13 8 5 5 5 5 7 7 15 11 6 5 5 5 5 5 6 6 20 15 25 7 8 7 8 12 9 11 6 8 7 7 9 11 10 8 11 14 9 11 8 6 8 7 8 12 7 12 21 25 25 11 8 6 7 14 9 5 5 5 4 4 6 7 0 37 32 13 8 6 6 5 4 5 6 7 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 5 4 5 5 6 6 6 6 7 6 8 6 7 6 7 7 10 28 25 12 13 24 30 14 7 5 6 6 5 5 5 5 5 4 5 6 5 6 7 7 6 6 10 11 18 100 43 12 12 8 7 11 7 6 5 5 6 5 5 5 5 4 4 5 5 5 5 5 5 5 5 5 5 5 4 5 5 5 5 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 68 67 dd 1H J 22 86 | 66 65 m 2H | 45 44 p 1H J 42 | 40 40 t 1H J 32 | 36 35 q 2H J 33 | 30 30 td 2H J 8 34 | 19 18 m 2H | 17 15 m 4H | 15 14 m 2H | 12 10 dtddd 1H J 15 30 57 71 86 | 9 8 d 9H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@H]1CC(O)CC[C@H]1NC(=O)OCc1ccccc1)OCc1ccccc1 | ir: 1 4 3 1 4 4 3 5 7 4 2 2 1 1 2 1 2 1 1 4 3 3 4 2 5 9 6 3 5 5 9 5 5 4 2 2 1 3 6 6 23 17 49 67 25 35 51 9 3 2 1 2 1 2 3 3 3 3 3 2 3 0 1 3 3 10 6 6 2 3 2 3 1 2 2 3 1 4 3 3 4 2 2 2 2 5 10 17 53 11 4 4 2 2 2 2 2 11 7 2 1 2 2 3 2 2 5 2 2 3 12 3 3 3 2 2 2 2 1 5 6 5 2 4 3 2 3 2 3 3 2 3 1 2 4 13 2 1 2 1 2 7 20 10 17 27 13 17 10 100 13 4 3 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 3 2 1 2 3 4 2 4 9 3 9 13 16 20 35 14 11 6 8 5 5 7 34 9 3 7 3 2 1 3 3 2 1 2 2 2 3 11 29 23 7 2 2 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 10H | 56 55 d 1H J 87 | 51 51 s 3H | 51 50 d 1H J 85 | 39 37 m 3H | 31 31 d 1H J 46 | 21 20 ddd 1H J 46 70 148 | 19 17 m 3H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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