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O=C(c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc12)C(F)(F)F | ir: 8 3 1 2 3 2 1 4 3 1 1 2 2 1 1 2 3 2 1 5 3 1 2 3 2 1 1 2 2 4 4 4 4 6 4 3 2 1 2 3 4 3 11 100 37 2 5 7 2 0 9 12 2 1 2 3 2 0 2 4 3 1 2 3 2 1 2 10 8 3 2 3 1 1 3 5 2 11 19 5 1 1 2 3 1 1 3 9 3 1 3 3 1 2 4 9 3 15 30 34 4 2 3 3 10 5 3 2 1 2 3 2 0 2 17 31 2 3 3 6 4 2 3 8 4 5 17 8 2 3 4 2 1 2 2 2 4 3 21 32 3 3 5 8 4 2 3 22 10 2 2 12 25 4 3 2 1 3 3 1 2 4 2 0 1 2 2 0 1 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 1 2 2 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 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 2 5 5 24 84 32 4 19 24 4 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 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 1 1; 1HNMR: 85 85 m 1H | 82 82 s 1H | 80 80 dd 1H J 14 63 | 78 78 q 2H J 10 | 73 73 ddd 1H J 14 63 75 | 72 72 td 1H J 15 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2c(s1)c(C1CCCCC1)cn2C(=O)OC(C)(C)C | ir: 17 43 62 14 10 10 11 10 19 14 10 16 16 21 13 10 9 11 19 14 17 95 19 20 10 8 8 9 9 9 10 11 10 9 9 9 11 16 13 34 13 9 10 10 9 9 10 17 9 9 9 10 10 9 10 8 12 9 10 17 19 11 13 10 9 9 19 28 9 14 9 9 10 12 16 14 23 22 9 9 9 9 25 11 8 8 9 8 8 9 9 11 9 9 9 10 8 13 9 10 12 13 11 21 16 14 11 15 17 37 28 18 16 24 22 30 31 35 26 62 67 36 40 46 69 25 20 26 17 25 24 41 10 9 9 10 9 11 10 9 10 8 7 11 12 4 67 0 18 14 17 93 10 9 9 9 9 10 27 14 45 11 9 7 8 10 9 7 8 9 8 7 8 9 8 8 8 9 8 8 9 9 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 8 8 8 8 8 8 8 9 8 8 10 9 10 12 13 10 9 9 10 10 13 14 12 13 11 19 18 62 19 16 13 11 23 100 48 18 12 10 10 9 8 9 9 8 8 9 9 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8; 1HNMR: 76 76 d 1H J 7 | 75 75 s 1H | 39 39 s 2H | 31 30 m 1H | 19 18 dddd 2H J 49 61 83 129 | 17 14 m 8H | 16 16 s 10H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2[nH]c(-c3ccc(OC)c4ncccc34)nc2c1 | ir: 12 5 5 6 6 18 14 10 9 5 6 5 5 5 13 6 6 5 5 10 15 10 8 7 17 10 12 12 28 9 12 6 28 8 5 4 6 25 4 4 17 34 7 6 4 3 4 5 6 6 4 7 36 57 60 2 6 5 5 5 4 7 6 31 15 5 4 7 7 8 6 7 8 6 6 4 4 5 5 4 5 5 11 4 4 7 4 5 4 4 4 6 4 5 7 6 5 4 4 4 5 5 3 8 9 12 100 8 4 5 8 7 15 8 0 33 3 5 7 5 7 10 5 4 3 4 8 9 11 15 6 8 6 6 5 7 14 14 20 12 14 23 60 98 13 6 35 8 7 6 5 4 6 6 24 40 12 8 4 4 4 4 6 4 9 4 4 4 4 3 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 3 4 4 3 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 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 5 4 4 4 4 4 4 4 4 5 5 6 6 7 11 13 34 52 39 14 8 6 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 11 8 13 20 7 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 4 3 4 4 4 4 4 4 3 4 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; 1HNMR: 87 87 dd 1H J 21 41 | 82 82 dd 1H J 21 76 | 81 81 d 1H J 20 | 80 80 dd 1H J 22 77 | 79 79 d 1H J 97 | 77 77 d 1H J 77 | 75 75 dd 1H J 41 76 | 72 72 d 1H J 97 | 39 39 s 3H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCN3CCNCC3)c2n1 | ir: 5 4 3 3 6 5 2 3 7 16 13 19 10 3 4 3 3 1 2 3 3 4 1 2 2 1 2 3 6 5 1 7 2 6 1 2 4 2 2 4 3 2 2 3 7 18 8 4 12 17 62 54 9 8 27 30 49 9 5 5 3 8 8 8 4 3 13 24 6 5 5 12 2 2 3 3 1 1 3 2 2 12 16 19 4 8 7 3 1 1 2 2 1 3 4 7 2 2 8 7 5 6 4 2 4 5 6 10 4 34 21 7 46 7 7 12 17 6 9 3 3 4 4 1 1 3 9 10 29 20 3 3 15 10 14 3 3 4 3 3 5 25 27 11 1 6 100 12 5 3 16 13 5 4 35 10 1 3 1 0 2 3 42 3 19 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 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 2 2 1 1 2 1 2 2 3 2 3 2 2 3 1 5 7 14 14 20 37 21 4 4 3 2 1 2 2 1 0 1 2 1 0 2 4 2 1 7 29 3 1 2 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 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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; 1HNMR: 91 91 d 1H J 16 | 89 88 s 1H | 84 84 s 1H | 83 83 m 1H | 80 80 d 1H J 21 | 79 79 dd 1H J 22 88 | 78 78 d 1H J 89 | 42 41 m 2H | 34 34 p 1H J 32 | 30 30 m 2H | 28 27 tdt 9H J 19 40 55 | 26 25 s 2H | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#Cc1cccc(C(C)(C)C(=O)OCC)c1 | ir: 41 14 11 10 4 8 9 7 5 8 25 17 19 7 3 3 4 4 7 3 3 1 2 2 6 9 11 4 2 2 14 2 40 5 6 4 3 1 2 2 2 0 2 6 4 1 4 29 100 8 4 2 1 3 2 0 2 6 4 4 7 8 3 2 7 12 36 28 27 10 10 5 10 5 5 7 3 4 4 2 3 5 7 6 7 38 14 3 6 3 3 4 3 2 1 4 6 2 1 1 2 3 3 2 1 1 1 3 3 8 14 34 35 13 16 14 29 7 15 13 11 13 8 8 5 4 5 19 8 13 36 21 15 8 3 2 1 2 2 2 8 29 5 5 6 100 11 2 1 3 2 1 3 12 16 3 2 2 1 3 4 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 25 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 2 2 1 2 7 4 2 2 1 2 3 3 2 4 3 9 13 43 41 16 11 77 37 15 6 1 2 4 2 1 1 2 1 1 2 2 3 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 m 3H | 74 73 dt 1H J 17 64 | 42 42 q 2H J 61 | 31 31 s 1H | 15 15 s 5H | 12 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]cnc2c1cnn2-c1ccc(CO)cc1 | ir: 3 4 8 4 2 2 2 2 2 2 1 1 1 4 4 2 2 1 20 5 0 1 2 3 3 1 1 1 1 2 3 1 2 2 1 1 1 1 1 1 1 1 1 5 19 3 2 2 2 3 8 31 14 1 10 7 5 2 3 2 1 0 1 2 1 0 1 1 1 2 2 3 3 1 2 5 4 1 1 1 1 3 4 7 8 22 8 20 14 4 7 3 2 3 1 1 1 1 1 1 1 10 2 1 0 1 1 1 17 1 2 1 0 1 1 1 0 1 1 1 1 3 3 3 6 8 4 3 2 20 16 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 15 2 1 2 9 1 4 3 2 8 2 2 2 0 1 25 24 100 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 2 4 4 2 1 2 2 3 2 2 9 19 9 3 3 4 1 7 10 53 24 4 2 2 1 1 1 1 1 2 1 2 1 3 8 22 6 4 2 7 4 1 1 2 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 83 83 s 1H | 83 82 d 1H J 66 | 79 78 m 2H | 75 75 dq 2H J 9 80 | 47 46 dt 2H J 9 57 | 25 25 t 1H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nc(C)n(OC2C[C@@H](C)O[C@@H](C)C2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1 | ir: 3 6 5 6 2 7 2 4 1 5 3 5 1 8 9 25 9 5 2 1 1 2 1 2 3 13 2 1 3 10 9 3 4 5 2 3 6 3 21 9 8 16 20 4 16 15 6 12 38 10 4 2 3 2 3 4 9 14 6 3 2 4 2 1 1 1 3 2 8 5 5 4 9 4 8 5 7 6 13 8 36 3 5 2 1 1 2 3 2 28 4 1 3 3 3 2 7 5 17 4 3 2 2 1 2 3 4 6 2 6 3 6 5 2 3 3 7 12 7 15 7 4 12 8 7 18 7 5 8 3 3 5 4 5 12 10 22 11 13 22 3 3 19 5 3 2 8 83 11 11 2 3 5 0 1 3 2 23 73 5 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 27 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 1 1 1 1 1 5 6 4 3 3 4 4 7 3 6 4 4 11 5 18 30 12 44 100 32 21 6 5 2 0 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 78 77 ddd 2H J 14 69 88 | 76 75 m 3H | 75 75 ddd 1H J 14 63 74 | 74 73 dp 2H J 9 79 | 45 44 p 1H J 62 | 39 38 m 2H | 38 38 h 2H J 11 | 28 27 tt 2H J 10 70 | 27 27 s 2H | 18 18 ddd 2H J 43 62 139 | 18 16 m 4H | 12 12 d 6H J 64 | 10 10 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc2[nH]c(-c3ccc(OCCCN(C)C)cc3)c(C3CCCNC3)c2c1 | ir: 3 4 6 2 2 4 3 3 3 10 5 3 10 11 11 6 3 1 2 3 3 1 3 5 2 3 3 4 5 22 31 9 4 3 3 3 13 17 66 50 12 10 9 5 5 6 4 3 4 3 8 6 17 43 35 71 56 11 7 19 12 3 8 11 5 16 9 23 9 8 7 2 3 1 3 3 2 2 15 5 2 2 2 2 3 9 11 26 6 6 18 34 20 7 8 8 4 2 3 8 41 17 3 4 1 3 3 4 5 8 13 27 23 37 31 9 6 5 4 9 5 7 5 7 15 13 10 9 10 22 19 5 3 5 5 3 4 6 2 2 1 3 35 3 1 3 10 72 13 34 38 4 9 4 9 23 3 3 2 1 1 32 3 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 3 2 2 3 6 3 1 3 3 4 2 4 8 14 10 20 33 22 4 6 4 2 1 2 2 2 1 2 2 2 5 5 7 5 7 16 100 24 14 5 16 33 34 32 13 16 5 4 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; 1HNMR: 92 91 s 1H | 83 83 dd 1H J 9 15 | 78 77 d 1H J 22 | 76 76 m 2H | 70 70 m 2H | 41 40 t 2H J 59 | 33 32 ddd 1H J 40 48 123 | 32 31 tt 1H J 40 57 | 30 30 ddd 1H J 40 48 123 | 30 28 m 2H | 27 27 ddd 1H J 38 47 87 | 26 25 t 2H J 64 | 25 25 s 2H | 23 23 s 5H | 21 20 ddt 1H J 57 81 137 | 20 17 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CCCC(C)(C)C1 | ir: 1 1 1 2 7 7 3 2 5 1 1 3 4 1 1 0 0 0 1 0 1 1 0 1 0 0 0 0 0 0 0 0 1 0 1 2 9 11 2 1 1 1 2 2 2 2 4 4 7 1 1 1 1 0 3 1 1 3 2 1 5 5 4 11 50 39 12 4 4 2 2 2 2 17 2 0 1 1 0 5 4 2 1 0 1 1 1 1 4 3 1 0 1 1 1 2 3 2 1 3 3 3 3 5 10 17 35 38 16 14 7 10 3 6 17 13 6 21 33 31 26 21 6 6 7 20 12 6 15 38 13 17 8 6 3 3 6 12 6 3 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 0 1 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 2 1 6 10 14 9 6 5 13 23 7 16 5 8 25 41 16 100 32 6 3 3 4 2 2 1 0 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 0 0; 1HNMR: 16 13 m 8H | 13 11 m 2H | 10 9 s 2H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc2ccccn2c1C(=O)c1ccc(CCCCl)cc1 | ir: 6 5 6 7 4 4 5 4 7 8 5 7 12 10 6 5 2 4 5 5 5 8 13 31 5 10 13 4 4 10 7 4 4 9 7 4 6 6 9 3 8 7 15 9 43 100 28 13 17 23 12 8 8 5 41 8 31 31 11 2 7 7 7 1 5 7 5 2 14 28 36 11 9 37 8 3 5 6 6 9 18 12 7 2 5 5 10 12 6 11 12 4 5 4 3 3 15 20 4 6 9 8 4 13 8 6 6 87 13 20 13 6 15 36 21 34 17 12 10 18 17 6 5 13 27 24 9 7 7 5 10 6 5 7 12 20 13 7 12 5 6 7 8 15 50 7 12 12 44 14 42 34 23 19 6 5 37 3 2 7 5 0 24 14 4 1 3 5 3 0 3 5 3 1 3 5 3 1 4 5 3 1 3 5 3 1 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 3 1 3 5 3 2 3 5 3 1 3 5 3 1 3 4 3 2 3 5 3 2 4 4 2 2 3 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 5 3 3 4 4 2 4 4 4 4 5 6 7 5 7 6 6 5 5 8 9 17 16 8 57 16 80 87 71 46 23 16 10 4 7 7 4 2 5 5 3 2 4 5 3 2 4 4 3 2 5 4 2 3 4 4 2 2 4 4 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 96 96 dd 1H J 16 73 | 78 78 m 2H | 74 74 dd 1H J 13 81 | 73 72 dq 2H J 9 84 | 70 70 ddd 1H J 13 66 75 | 69 68 ddd 1H J 15 67 83 | 65 64 m 1H | 36 36 t 2H J 35 | 29 28 qd 2H J 9 70 | 27 27 tt 2H J 9 70 | 21 20 tt 2H J 35 69 | 13 12 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(C(=O)OC(F)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 | ir: 2 8 1 1 1 1 4 3 1 2 1 1 1 1 1 2 1 1 1 0 1 0 0 0 0 0 1 1 2 2 3 3 4 2 1 1 3 1 3 1 2 2 4 3 2 1 1 5 12 1 2 2 4 2 8 3 3 3 1 1 0 0 1 1 1 0 1 5 12 12 3 0 3 1 1 1 1 2 4 2 2 1 1 1 1 1 1 1 1 10 1 3 2 3 3 5 2 1 1 1 1 1 0 1 1 1 1 2 2 3 5 1 1 1 0 0 3 2 2 2 4 3 1 2 2 1 2 2 2 2 1 3 5 2 1 4 1 0 0 1 8 3 6 9 24 3 4 3 3 2 3 3 9 1 3 4 0 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 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 2 2 2 2 3 5 5 26 100 26 5 3 1 1 1 1 0 2 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 6H | 73 72 m 2H | 71 71 tt 1H J 14 75 | 70 69 m 4H | 69 69 d 0H J 8 | 68 68 d 0H J 8 | 36 35 m 1H | 24 22 dp 1H J 70 80 | 9 9 ddd 6H J 15 70 84 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)c1ccc(C(N)=O)c([N+](=O)[O-])c1 | ir: 2 4 2 2 2 1 3 3 3 4 9 4 1 2 2 1 4 3 4 3 4 3 2 2 4 2 1 2 2 8 3 15 15 10 4 2 1 4 5 1 2 2 5 3 1 1 1 1 1 1 1 0 1 1 1 2 7 1 1 1 1 1 1 1 1 1 4 13 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 3 3 9 4 10 4 2 2 4 2 1 2 1 2 3 3 1 1 1 1 5 2 1 1 1 1 1 1 1 2 15 2 1 2 4 7 12 1 1 3 5 2 9 16 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 1 1 1 1 3 8 3 6 23 6 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 21 1 1 1 1 1 1 0 0 2 2 0 4 100 1 1 2 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 84 84 d 1H J 21 | 82 82 d 1H J 89 | 81 81 dd 1H J 22 90 | 77 77 s 2H | 16 16 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCc1cccc(C(F)(F)F)c1F | ir: 15 25 4 7 4 3 1 2 5 5 7 2 2 3 1 1 1 2 1 2 3 3 3 3 28 53 55 13 42 10 7 17 4 2 1 5 7 2 89 27 5 4 2 3 7 3 11 14 25 4 1 2 5 1 1 2 1 2 4 0 1 2 2 2 1 1 1 1 1 1 2 2 2 5 11 4 1 1 2 3 5 14 3 2 0 1 1 1 0 1 2 22 13 9 3 5 4 6 8 100 34 10 1 2 2 2 1 1 2 2 2 1 1 1 8 19 74 11 4 11 15 14 4 11 13 16 7 3 3 6 8 8 3 2 2 14 64 9 4 15 31 9 21 22 50 15 9 18 10 34 15 4 2 0 0 2 2 13 16 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 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 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 2 2 3 2 2 2 2 2 1 0 2 6 5 17 34 4 5 46 40 5 2 2 1 1 3 1 2 2 2 1 1 1 1 1 1 0 1 3 5 6 18 71 77 18 6 3 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 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 1 0 0 0 1 0 0 0 0 0 0 0 1; 1HNMR: 76 75 dddd 1H J 13 27 49 119 | 74 73 m 1H | 73 72 dd 1H J 87 117 | 60 60 t 1H J 68 | 46 46 ddd 2H J 9 37 67 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)C=C(N2CCNC2=NC#N)c2cc(C#N)ccc2O1 | ir: 10 14 15 7 33 8 20 9 24 10 12 16 29 15 14 13 16 8 15 17 7 14 10 9 12 6 5 8 10 6 6 7 19 8 13 12 7 5 33 10 12 3 5 10 6 1 3 6 4 2 3 7 4 1 5 54 6 0 5 7 7 3 15 9 5 8 8 10 13 6 5 5 4 1 5 6 4 2 5 6 3 9 6 5 3 3 9 10 3 3 5 6 2 2 7 5 1 3 5 5 1 4 9 7 3 11 8 6 3 8 14 8 3 5 8 6 7 9 9 9 20 10 11 4 7 10 10 13 38 11 14 6 2 6 9 100 4 6 7 2 2 4 16 7 4 6 4 3 5 62 18 8 25 19 14 8 8 61 13 3 3 7 5 1 3 5 3 0 3 6 3 0 3 6 3 0 3 5 3 0 3 5 6 1 3 21 3 1 4 5 2 1 4 4 2 1 4 4 1 1 4 4 1 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 2 5 3 0 2 5 3 0 3 5 3 0 3 5 2 0 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 1 2 5 4 1 2 5 4 1 3 6 4 2 3 5 4 2 3 5 5 3 7 16 22 11 28 26 28 2 5 7 4 2 4 6 3 2 4 6 4 2 5 5 4 3 5 6 10 6 11 35 23 45 36 10 3 4 5 4 2 2 5 4 1 2 5 4 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1; 1HNMR: 86 86 t 1H J 13 | 76 76 m 2H | 71 70 d 1H J 76 | 60 59 hept 1H J 11 | 39 39 m 2H | 35 34 td 2H J 13 24 | 15 15 d 6H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C(=O)NCC1CC1 | ir: 2 9 17 8 0 9 17 8 1 10 17 7 3 13 16 6 2 11 15 8 5 15 20 13 13 23 19 13 9 20 22 10 24 34 96 53 26 39 15 10 24 40 16 10 12 19 13 8 12 17 12 4 9 18 11 7 12 16 11 1 9 18 10 6 12 19 11 4 11 19 8 3 10 14 10 5 13 15 9 8 14 13 6 8 13 14 6 7 13 15 5 6 14 13 5 7 13 11 3 6 14 11 4 9 22 15 10 14 27 11 2 10 15 10 4 14 20 16 24 34 29 22 19 21 20 9 4 12 17 8 6 12 14 7 5 13 14 7 5 20 21 29 34 50 59 32 87 57 64 32 22 36 16 8 10 13 10 3 6 14 10 3 7 13 8 2 7 14 8 1 8 14 8 2 8 14 7 2 8 13 7 2 9 13 6 3 9 12 6 3 10 12 5 4 10 11 5 4 11 11 4 5 11 10 4 5 12 10 4 6 12 10 3 6 12 9 3 6 13 9 2 7 13 8 2 7 14 8 2 8 13 7 2 8 13 7 3 9 13 7 3 9 13 6 4 10 12 6 4 10 11 5 4 10 11 5 5 11 11 5 5 11 10 4 6 12 10 4 7 13 11 4 7 15 10 4 8 16 12 6 14 21 22 6 18 33 16 7 12 19 16 9 14 14 7 4 9 13 7 4 10 13 8 6 14 18 14 9 26 45 100 57 57 37 17 13 14 13 7 6 11 10 5 6 11 9 4 6 12 9 4 7 12 8 4 7 12 8 3 8 12 8 3 8 12 7 3 8 12 7 3 8 12 7 4 9 11 6 4 9 11 6 5 9 10 6 5 10 10 5 5 10 10 5 6 10 10 5 6 11 9 5 6 11 9 4 7 11 9 4 7 11 8 4 7 12 8 3 8 12; 1HNMR: 72 72 t 1H J 47 | 31 31 t 2H J 45 | 26 25 hept 1H J 66 | 12 11 pt 1H J 43 58 | 11 10 d 6H J 67 | 5 5 m 2H | 3 2 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(OCC2CCNCC2)cc(OS(=O)(=O)c2ccccc2Cl)c1 | ir: 1 3 14 9 3 6 9 2 1 3 3 6 20 14 10 5 1 3 2 1 0 2 2 2 2 3 2 2 5 3 5 4 1 6 5 2 0 3 2 1 7 39 67 21 5 2 1 1 1 6 13 100 33 4 13 5 2 3 1 4 8 8 6 9 15 48 34 27 22 10 18 13 12 4 6 4 1 0 4 5 2 1 2 5 32 30 39 25 9 6 1 2 2 4 12 6 5 1 1 2 8 3 2 5 6 3 2 2 4 5 15 43 39 12 2 3 2 6 9 4 1 1 1 1 2 3 1 2 6 18 9 3 1 2 1 11 16 17 12 2 1 1 1 2 2 1 3 21 46 3 1 2 1 1 1 1 2 6 8 6 16 38 7 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 1 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 3 2 2 1 1 5 1 2 3 6 14 50 71 26 7 4 2 4 5 1 0 1 1 1 2 1 1 2 5 5 3 12 23 11 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 79 78 m 1H | 76 75 m 1H | 75 74 m 2H | 67 67 m 1H | 65 64 dt 2H J 22 108 | 47 47 p 1H J 40 | 40 40 d 2H J 48 | 29 28 dddd 2H J 24 38 51 134 | 28 27 dddd 2H J 26 40 53 134 | 23 23 s 3H | 21 20 pt 1H J 48 65 | 18 17 dddd 2H J 25 52 66 136 | 15 14 dddd 2H J 25 52 64 134 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)N(c1ccc(Cl)cc1Cl)c1c(N)cc(N)cc1C(F)(F)F | ir: 7 10 13 6 12 4 3 7 4 4 1 1 1 2 2 2 2 1 2 2 1 2 8 2 1 1 1 1 3 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 2 2 1 1 1 1 1 1 1 1 3 4 11 3 1 1 1 1 1 1 1 2 3 4 1 2 3 1 1 1 1 1 1 2 1 0 1 1 1 6 4 1 5 4 5 1 1 1 1 2 1 1 1 1 1 1 1 3 2 1 2 8 1 1 1 5 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 4 1 1 1 1 3 11 4 1 2 7 3 25 13 18 6 1 12 5 1 1 1 31 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 0 1 1 0 0 1 1 0 1 1 1 0 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 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 3 2 1 4 50 5 3 2 1 1 1 1 1 1 0 1 1 1 0 1 1 2 21 17 1 1 1 1 1 1 0 2 2 1 18 100 2 2 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 75 75 d 1H J 87 | 75 74 d 1H J 21 | 73 73 dd 1H J 21 87 | 65 65 dq 1H J 9 19 | 60 60 d 1H J 22 | 53 53 s 2H | 50 50 s 2H | 43 42 q 2H J 66 | 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. |
Cc1cc(Br)c2c(=O)[nH]cnc2c1 | ir: 1 1 4 14 1 1 2 1 0 1 4 4 4 3 1 1 1 2 5 7 7 5 1 7 5 1 1 2 1 1 2 2 1 4 17 43 3 2 2 1 1 2 2 1 2 3 22 21 31 26 21 17 1 1 1 1 1 2 1 0 1 3 6 3 2 6 3 3 3 2 2 2 4 5 2 1 1 1 3 5 5 2 1 0 1 1 1 1 1 1 1 1 2 1 3 8 3 6 17 2 2 1 3 3 1 1 0 1 2 1 0 2 8 3 2 2 4 1 1 2 1 1 1 1 2 2 4 9 7 9 1 1 1 1 0 1 1 0 2 3 12 12 2 1 1 4 10 7 2 5 3 2 1 1 2 3 1 0 1 1 100 69 15 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 2 1 2 2 4 6 6 10 6 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 26 33 10 14 6 1 2 4 3 2 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 83 d 1H J 71 | 75 75 d 1H J 25 | 74 74 d 1H J 22 | 24 24 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(OC)c1C1CCC(=O)N1Cc1cccc(-n2cccn2)c1 | ir: 2 2 2 2 3 1 0 2 41 4 8 10 4 3 2 1 1 3 2 3 8 3 1 2 3 2 1 2 2 0 1 2 2 2 2 1 1 3 3 11 37 3 5 6 3 5 10 80 14 3 3 3 2 2 5 6 2 0 1 2 3 4 2 5 2 1 1 4 3 8 3 5 2 1 2 3 1 4 4 5 6 2 3 4 1 1 2 1 0 2 1 6 17 1 2 8 2 1 2 2 1 2 2 1 0 1 2 1 0 1 2 2 1 2 2 2 1 3 6 10 3 7 7 2 3 9 2 2 3 3 2 5 17 3 4 2 2 2 2 3 100 24 15 2 2 2 3 3 2 38 9 2 5 3 3 2 7 9 21 2 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 2 3 3 1 2 3 2 1 2 8 9 9 14 67 76 9 21 31 9 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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; 1HNMR: 80 80 d 1H J 25 | 77 77 d 1H J 19 | 76 75 m 3H | 74 73 dddd 1H J 8 19 28 62 | 72 71 t 1H J 84 | 67 66 d 2H J 84 | 65 65 dd 1H J 16 24 | 50 49 m 2H | 43 43 dt 1H J 9 123 | 39 38 s 5H | 26 26 ddd 1H J 49 67 139 | 25 25 ddd 1H J 49 67 139 | 23 22 ddt 1H J 49 68 119 | 21 20 ddt 1H J 50 66 118 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(cc1-c1cc(C=O)ccc1OC(F)(F)F)C(C)C(C)CC2(C)C | ir: 1 10 2 3 12 17 4 11 5 5 3 1 1 7 6 3 5 9 3 5 1 1 3 6 13 2 3 1 1 1 1 1 3 4 1 2 2 3 7 3 1 2 2 1 3 5 2 3 2 2 2 4 14 72 34 4 3 1 3 8 3 20 4 3 6 12 11 40 42 19 7 27 4 7 3 2 3 4 6 2 2 2 1 1 2 1 14 4 4 2 5 9 5 7 17 43 33 91 17 51 20 43 91 41 61 20 13 6 3 3 3 3 2 2 3 4 2 5 5 9 5 8 24 9 7 16 10 4 1 3 6 3 5 3 3 3 1 10 26 10 6 7 9 29 6 10 9 4 4 2 3 13 13 8 15 8 12 3 2 1 1 3 8 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 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 2 1 1 9 4 2 1 1 4 2 3 4 3 6 1 6 18 30 26 37 92 100 13 5 4 4 3 1 1 1 2 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 d 1H J 21 | 78 78 dd 1H J 22 77 | 74 74 d 1H J 78 | 72 72 d 1H J 6 | 70 70 d 1H J 6 | 30 29 m 1H | 25 25 s 3H | 20 19 m 2H | 18 17 dd 1H J 67 125 | 14 14 s 3H | 13 12 m 6H | 10 9 dd 3H J 15 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCc1nc(C(F)(F)F)nc2c1ncn2C1CCCC1 | ir: 1 4 6 14 4 7 7 4 2 5 11 11 15 9 6 7 1 7 12 3 1 5 10 2 3 6 8 34 36 4 3 3 3 6 11 6 4 8 9 7 5 12 38 15 13 11 8 8 7 9 5 2 4 8 4 1 3 6 3 0 6 9 5 3 9 6 2 0 3 6 2 1 4 6 2 1 6 23 40 3 5 5 1 1 5 5 3 2 4 4 0 3 7 5 3 9 14 24 31 44 22 7 7 6 8 9 5 7 9 28 16 15 13 8 22 26 20 14 11 7 9 5 4 6 8 5 7 28 7 8 5 12 38 9 5 5 8 3 2 4 4 1 2 5 12 6 2 4 4 2 3 10 81 16 8 100 63 0 2 5 3 0 2 5 3 0 2 5 2 0 2 5 2 0 2 5 2 0 3 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 4 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 2 4 3 1 2 4 3 1 3 5 5 2 4 8 6 3 5 7 8 3 6 8 6 6 27 17 4 2 4 6 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4; 1HNMR: 82 81 d 1H J 7 | 47 46 pd 1H J 7 35 | 31 30 t 2H J 91 | 21 21 m 2H | 19 17 m 5H | 17 16 m 2H | 15 14 h 2H J 71 | 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. |
COC(=O)CCc1cc(OC)c2ccccc2c1OC | ir: 3 6 2 4 2 4 2 3 1 3 2 2 2 1 3 2 4 2 1 2 1 2 4 4 3 6 1 1 2 2 6 2 18 4 2 1 2 19 1 1 3 1 6 23 43 16 4 1 2 2 1 0 1 1 1 0 1 1 2 2 5 11 2 9 6 2 8 2 8 4 6 5 9 10 4 6 4 1 0 0 8 2 2 8 1 1 0 0 1 1 1 1 2 2 1 3 2 3 5 3 6 7 5 3 3 5 2 2 2 3 5 4 5 8 3 3 3 9 9 4 10 3 5 11 6 4 9 12 6 8 3 6 15 10 8 3 2 4 7 5 3 5 14 26 100 58 18 9 6 11 5 21 3 1 1 1 1 1 0 1 3 14 2 2 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 2 1 2 2 5 8 3 1 2 2 3 5 7 15 17 15 16 67 14 10 5 4 4 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 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 81 m 1H | 80 80 m 1H | 74 74 m 2H | 69 69 d 1H J 10 | 39 38 d 6H J 20 | 37 36 s 2H | 30 29 tt 2H J 9 84 | 28 27 td 2H J 8 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCn1c(C(C)(C)O)nc2c(N3CCOCC3)nc(Cl)nc21 | ir: 8 2 3 3 2 1 1 1 2 3 1 5 8 3 2 5 5 2 1 6 28 5 2 1 2 1 1 2 6 2 1 1 2 6 2 2 4 2 16 7 7 11 3 4 2 4 3 3 1 2 2 2 5 4 14 14 4 5 12 6 4 8 5 4 4 6 4 3 7 4 4 13 9 6 3 5 3 5 5 8 11 5 5 10 9 5 5 6 3 2 3 3 4 2 3 6 5 16 7 6 4 11 5 5 3 7 15 17 13 26 28 23 15 19 39 7 9 16 27 42 17 11 19 35 19 11 5 12 22 15 18 7 6 3 2 3 3 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 20 2 1 1 2 1 1 5 9 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 3 5 9 17 6 8 7 15 26 14 10 9 6 7 14 18 42 100 8 18 13 15 8 3 6 3 2 13 46 11 7 2 2 1 0 1 2 1 1 1 2 1 1 1 1 0 0 1 1 1 1 1 2 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 43 42 m 3H | 39 38 m 5H | 37 36 m 4H | 19 18 tt 2H J 62 72 | 17 17 s 5H | 14 13 h 2H J 66 | 10 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(NCCc2ccncc2)c2nc(-c3cccc(C)n3)c(-c3ccnc(O)n3)n2c1 | ir: 11 21 15 17 17 12 35 73 34 22 39 12 18 15 8 16 18 19 33 30 50 18 12 26 3 7 5 21 17 34 28 21 39 36 60 60 88 17 12 15 21 7 7 15 15 0 57 25 18 22 11 3 6 11 11 4 6 5 8 7 15 23 30 39 73 50 21 38 26 20 29 20 44 38 29 43 24 14 10 8 8 12 6 12 5 6 2 5 29 19 2 3 7 11 11 3 2 14 7 2 2 3 2 1 3 7 9 7 6 3 6 31 10 5 7 6 5 4 9 49 14 13 39 17 11 13 2 8 5 4 6 8 18 54 21 12 14 13 14 63 38 21 6 41 14 21 15 32 100 95 23 37 4 4 13 22 27 9 46 60 44 11 11 28 3 3 1 1 1 1 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 3 3 4 4 5 2 4 7 6 7 28 68 39 77 19 22 5 4 3 4 3 96 8 1 3 2 2 2 4 3 4 3 4 5 6 32 54 68 31 14 14 6 5 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; 1HNMR: 92 92 s 1H | 91 91 p 1H J 16 | 85 85 m 2H | 85 84 d 1H J 42 | 80 79 m 2H | 78 78 dd 1H J 73 82 | 75 74 ddt 1H J 8 15 75 | 74 73 d 1H J 42 | 71 71 dq 2H J 9 38 | 69 69 p 1H J 11 | 37 37 q 2H J 53 | 29 28 tt 2H J 8 54 | 26 26 d 3H J 7 | 23 23 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2-c2ccccc21 | ir: 5 8 8 11 19 3 10 4 2 4 7 17 19 9 16 6 4 10 15 9 6 16 36 31 5 9 6 3 4 6 5 3 7 3 8 10 4 18 7 3 3 25 41 24 6 5 4 2 3 9 10 7 8 17 14 4 3 5 3 1 4 9 5 4 9 6 5 6 8 7 4 1 7 13 6 3 6 4 4 6 8 7 9 47 24 24 27 24 33 20 4 6 14 9 2 5 5 4 2 4 12 4 1 3 6 5 1 2 4 3 1 3 7 5 2 2 4 3 3 10 11 9 19 24 20 5 3 3 5 2 2 4 3 4 7 9 24 17 8 10 7 5 8 8 5 19 33 39 44 10 5 12 7 1 1 5 3 0 2 9 8 2 3 4 2 0 2 3 2 0 2 4 2 0 2 4 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 0 1 3 2 0 1 4 2 0 3 5 3 0 4 7 4 0 14 17 45 100 73 9 8 16 6 3 3 4 4 4 2 2 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 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3; 1HNMR: 80 79 dd 1H J 16 77 | 79 78 ddd 2H J 12 47 80 | 77 76 m 3H | 76 75 m 2H | 75 75 td 1H J 12 76 | 74 74 ddd 1H J 13 71 84 | 73 73 td 1H J 15 82 | 72 71 dd 1H J 15 73 | 49 48 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(N(c2cc3c(c(C(C)C)c2C)OCC3(C)C)C(C)C)cc1 | ir: 2 3 6 17 3 11 11 6 2 4 4 5 5 14 11 9 3 9 7 1 1 4 5 1 1 2 3 1 1 6 6 7 1 3 4 11 7 4 6 2 1 4 3 2 1 2 2 0 1 3 2 3 6 6 5 100 55 13 11 3 4 5 10 6 4 17 3 6 20 39 29 6 4 4 5 14 4 16 9 3 3 4 2 2 7 3 4 2 5 7 5 8 6 7 1 1 3 2 2 5 4 5 1 1 4 4 4 6 3 4 7 6 5 4 5 24 14 9 14 9 20 10 7 9 12 6 10 8 5 7 10 5 3 3 1 4 9 4 3 8 12 7 7 67 10 5 4 2 18 3 42 15 13 24 12 6 3 1 1 2 2 34 1 6 32 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 2 2 8 1 3 2 2 3 2 2 4 3 8 3 9 28 40 16 23 52 31 21 5 3 3 4 3 1 3 4 1 0 1 2 1 0 1 2 1 0 2 1 0 0 1 1 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 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 79 79 m 2H | 72 71 m 2H | 70 70 s 1H | 42 42 dt 1H J 68 137 | 42 42 s 2H | 39 39 s 3H | 31 31 p 1H J 66 | 22 22 s 3H | 14 14 s 5H | 14 13 d 7H J 66 | 13 13 d 7H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCCCNc1nsc2ccc(Br)cc12 | ir: 4 4 2 3 9 3 4 28 28 17 8 5 3 5 3 2 2 4 3 4 15 6 3 2 2 2 2 2 2 2 2 2 2 2 10 6 2 2 3 2 2 2 3 3 2 2 2 2 2 3 4 2 4 9 23 31 35 0 8 5 4 3 3 10 4 4 5 9 24 100 29 6 23 13 6 3 4 4 3 3 4 6 12 5 2 2 2 6 2 2 3 2 4 2 2 2 1 3 2 2 1 2 2 2 1 4 6 3 3 2 2 2 2 2 1 3 2 3 5 4 19 6 6 14 8 10 4 4 7 5 35 11 8 10 10 12 10 11 4 4 6 38 11 6 13 21 11 4 3 18 6 5 3 8 2 2 2 1 1 2 3 3 2 2 1 1 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 2 2 2 2 1 1 2 2 2 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 1 1 2 2 2 2 1 1 1 2 2 2 2 3 2 2 2 2 2 2 1 2 2 3 3 5 3 6 19 3 5 3 2 3 3 2 2 3 4 3 5 10 23 30 12 10 6 4 7 50 76 33 26 61 10 10 7 5 4 3 3 2 2 2 2 2 1 2 2 1 2 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 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; 1HNMR: 79 79 d 1H J 25 | 78 78 d 1H J 84 | 76 75 dd 1H J 25 83 | 42 41 t 1H J 41 | 36 35 td 2H J 41 59 | 30 29 td 2H J 9 61 | 29 28 m 2H | 18 18 tt 2H J 48 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)CCc1ccccc1Cl | ir: 1 3 11 6 7 25 6 8 5 8 7 3 2 4 3 5 2 4 2 2 1 5 3 2 1 2 2 1 1 2 2 1 2 4 5 2 2 3 5 4 15 20 100 16 3 10 2 0 2 5 3 2 1 3 2 0 1 3 2 2 2 2 1 1 2 3 2 1 11 5 2 1 2 5 24 3 2 2 1 0 7 5 7 4 6 7 5 9 4 6 9 6 2 2 1 2 3 2 0 4 9 2 0 1 2 2 1 2 3 5 7 3 4 5 9 6 2 3 8 8 4 3 1 3 9 3 3 2 6 3 1 9 10 6 6 10 75 53 13 4 16 4 3 2 3 2 3 5 16 2 1 2 2 1 1 2 2 2 5 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 0 1 2 1 0 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 2 1 3 7 10 12 2 4 2 3 3 3 5 19 17 4 11 87 22 11 3 2 3 3 1 0 2 2 1 1 2 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 73 73 dd 1H J 19 74 | 73 72 m 2H | 72 71 ddt 1H J 9 18 73 | 31 31 td 2H J 9 85 | 30 29 tt 2H J 9 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21 | ir: 1 1 3 3 6 4 6 7 9 3 4 3 5 10 4 3 1 8 13 10 38 88 8 17 19 7 6 2 3 2 1 0 0 1 2 1 7 17 3 7 4 4 4 9 4 1 2 12 23 4 3 1 3 6 32 7 3 5 1 1 1 2 8 3 5 3 2 5 9 3 2 1 2 3 8 8 13 34 36 31 26 7 10 5 3 3 4 2 5 4 1 3 6 3 1 2 4 3 5 2 2 5 2 1 3 11 2 3 3 4 7 3 2 2 2 8 4 3 5 5 6 5 14 6 5 6 7 38 11 8 8 6 3 5 13 4 2 1 1 3 6 4 26 51 8 4 2 1 2 10 5 1 1 7 6 7 1 0 1 2 1 0 2 2 1 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 3 2 1 3 4 2 2 2 3 1 1 3 4 3 14 8 10 37 34 17 9 10 3 2 6 5 37 100 12 2 3 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 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 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 80 80 dd 1H J 7 88 | 80 79 d 1H J 21 | 78 78 dd 1H J 22 90 | 78 77 dt 1H J 6 72 | 76 75 dd 1H J 71 87 | 72 71 d 1H J 88 | 69 69 m 1H | 47 45 hept 1H J 55 | 41 40 td 2H J 8 61 | 31 31 td 2H J 9 84 | 27 26 t 2H J 84 | 18 17 p 2H J 62 | 14 13 dd 8H J 20 61 | 10 9 t 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1 | ir: 1 3 2 2 3 4 4 2 2 2 3 3 5 2 5 3 3 2 4 8 5 6 5 2 1 5 6 3 8 32 17 29 8 4 4 3 2 2 2 2 2 2 2 4 1 1 2 6 6 4 15 7 2 12 31 8 14 6 7 1 2 2 2 2 4 3 9 12 17 8 2 5 2 2 1 1 1 1 1 1 1 1 1 1 6 3 7 1 2 3 1 3 2 3 2 1 4 5 1 2 15 3 2 1 2 4 7 3 5 2 10 4 2 2 4 3 3 3 2 7 2 5 2 4 4 2 1 1 2 1 1 3 20 4 5 10 3 4 2 3 1 2 4 14 37 2 2 7 2 9 36 23 25 2 6 4 42 11 2 2 1 1 1 2 100 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 2 2 4 2 2 2 1 2 2 3 4 9 8 10 46 10 5 6 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 12 11 42 66 8 2 12 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 75 m 2H | 75 75 d 1H J 21 | 72 71 m 3H | 70 70 d 1H J 86 | 46 46 s 2H | 41 40 t 2H J 59 | 24 24 s 3H | 18 18 tt 2H J 58 67 | 15 14 h 2H J 67 | 9 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncc(C=CS(=O)(=O)c2ccc(F)cc2F)c(NC2CCCC2)n1 | ir: 3 2 3 2 2 6 3 2 8 3 4 1 3 4 5 6 10 7 4 4 3 4 3 2 3 3 8 5 10 13 6 5 5 5 4 6 3 4 3 2 2 4 2 1 1 2 2 0 2 24 6 1 6 25 3 14 2 3 8 4 8 5 2 1 18 1 5 9 3 1 1 1 1 1 2 1 2 1 2 1 3 3 8 12 7 9 4 2 4 1 1 1 1 6 2 4 1 1 1 1 0 1 2 3 1 1 3 2 5 4 1 16 6 6 2 2 2 1 3 3 2 3 4 4 2 4 13 10 10 14 4 2 2 1 1 2 1 3 5 3 2 9 45 4 2 2 3 15 9 2 3 6 100 35 6 3 1 2 1 4 18 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 4 12 7 3 3 13 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 7 4 5 8 53 23 9 5 1 3 3 3 2 2 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 87 86 s 1H | 80 79 m 1H | 78 77 s 0H | 77 77 s 1H | 76 75 d 1H J 70 | 72 71 m 2H | 69 69 s 0H | 69 68 s 0H | 43 42 dp 1H J 40 69 | 26 25 s 3H | 21 20 m 2H | 18 17 m 2H | 17 16 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c(CN2CCOC(C)(C)C2)nc2c(N3CCOCC3)nc(Cl)nc21 | ir: 14 4 2 1 2 0 1 0 1 1 1 3 3 5 1 10 3 1 1 1 5 4 1 0 1 3 1 1 1 1 1 0 1 4 1 0 0 1 5 2 1 1 1 1 1 1 2 4 1 1 2 1 1 2 7 6 2 2 6 2 1 1 6 18 12 7 5 3 1 1 9 1 4 5 1 0 1 3 6 8 1 2 6 15 3 3 14 2 7 5 2 1 5 2 1 1 2 5 6 5 1 1 1 1 3 1 4 3 5 3 2 5 26 15 13 11 17 8 12 7 10 8 12 20 13 9 11 9 15 7 11 11 3 3 6 3 8 2 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 1 0 0 0 4 15 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 1 3 3 3 8 5 8 9 11 12 18 6 9 5 11 10 18 100 7 6 5 5 4 2 1 1 1 1 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 41 41 s 2H | 39 39 s 3H | 39 38 m 5H | 37 36 m 7H | 31 31 s 2H | 28 28 m 2H | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(OCC)c1cc(COC(C)(C)C)c(OC)nn1 | ir: 5 2 0 2 1 6 7 9 3 3 3 2 5 6 7 3 3 4 4 17 8 11 4 6 13 43 28 9 2 2 1 1 2 3 5 7 11 4 5 3 3 6 6 11 2 1 1 1 1 2 1 1 1 2 2 0 12 6 7 12 9 12 7 19 11 1 4 5 26 1 23 12 95 70 34 29 18 10 8 0 2 2 2 2 1 2 4 3 3 6 9 14 23 4 2 4 5 5 2 2 2 3 14 8 6 8 10 6 4 4 12 28 6 6 2 4 4 8 10 22 36 7 4 6 3 6 13 13 17 14 37 30 32 22 47 63 8 4 3 2 1 3 3 5 19 39 5 36 15 3 2 0 2 3 4 6 10 20 4 6 4 7 5 1 2 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 6 4 6 3 2 2 1 1 4 3 5 39 27 15 49 40 23 13 100 65 5 24 26 13 10 12 7 3 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 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; 1HNMR: 76 76 t 1H J 9 | 47 47 d 2H J 9 | 47 46 d 1H J 42 | 45 45 d 1H J 44 | 42 41 q 2H J 68 | 40 40 s 2H | 13 12 t 3H J 69 | 13 12 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)c1ccc(-c2cc(Oc3cccc4sc(Cl)nc34)ncn2)cc1 | ir: 8 10 6 6 7 7 9 6 5 6 6 7 6 9 14 10 9 9 9 8 8 6 5 5 5 5 6 6 6 11 9 9 10 13 15 17 63 16 6 13 10 6 10 5 6 5 8 14 11 6 11 25 14 7 19 69 15 11 8 6 5 6 5 5 8 23 24 16 8 7 6 6 6 5 7 12 10 6 5 5 5 6 5 5 5 5 6 10 10 14 13 8 6 5 6 25 6 8 20 19 11 14 7 5 5 5 6 8 6 6 9 6 0 12 4 8 7 5 6 5 7 6 8 8 30 14 9 5 5 5 6 6 5 6 14 6 7 6 16 19 16 100 13 9 7 4 6 12 25 17 8 7 7 11 6 5 7 14 45 34 9 4 6 12 8 4 5 6 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 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 5 5 7 6 6 7 8 33 59 43 22 10 10 8 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 4 5 5 5 5 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 83 83 d 1H J 15 | 78 77 m 2H | 77 76 dq 2H J 14 115 | 76 76 dd 1H J 12 76 | 73 73 m 1H | 71 71 dd 1H J 13 82 | 71 70 d 1H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC[C@@H]1CCCC[C@H]1O | ir: 1 0 0 0 1 0 0 1 1 1 0 1 1 1 1 2 3 2 1 2 2 3 2 2 2 1 1 1 1 1 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 3 2 1 1 0 0 1 2 3 1 1 1 2 0 1 1 0 0 1 1 1 0 1 1 1 4 3 2 2 4 3 2 1 1 3 4 1 0 0 0 0 1 1 2 8 7 5 3 1 1 1 0 0 0 1 0 1 1 1 1 0 1 1 1 1 0 1 0 0 1 1 1 2 1 1 1 1 2 2 2 2 1 2 7 3 6 4 6 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 1 4 4 3 2 0 1 1 1 1 2 5 6 2 2 2 0 1 5 46 100 4 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 36 35 dtd 1H J 37 60 73 | 30 30 d 1H J 60 | 29 28 dtd 1H J 54 63 117 | 26 25 dtd 1H J 55 63 116 | 22 21 t 2H J 62 | 18 13 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(/C=C/C(=O)OC(C)(C)C)c1CO | ir: 1 2 2 6 10 3 4 2 3 5 16 5 2 3 4 1 3 4 5 4 3 3 2 1 0 1 2 1 10 1 1 1 1 1 1 0 1 2 7 2 3 4 2 4 4 23 45 25 4 3 1 0 2 6 2 1 1 2 2 0 2 3 2 2 3 2 2 3 2 4 2 4 3 2 3 3 4 7 2 6 12 28 32 44 37 100 14 12 5 4 9 21 12 4 4 3 4 8 4 2 3 3 4 4 2 2 2 3 8 4 3 3 3 1 1 1 3 2 4 5 3 6 4 3 2 2 4 10 17 12 32 9 19 8 13 7 9 9 27 36 17 2 0 3 3 4 89 24 3 3 1 1 1 1 1 3 3 7 1 2 1 0 1 1 1 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 1 1 2 2 2 2 2 2 2 2 3 2 4 5 3 2 26 20 36 15 19 21 8 2 1 2 4 4 32 24 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 76 75 dd 1H J 7 156 | 74 73 m 1H | 72 71 m 2H | 63 62 d 1H J 156 | 48 48 d 2H J 53 | 33 32 t 1H J 54 | 23 23 s 3H | 15 15 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1n[nH]c(=O)c2nccn12 | ir: 18 20 8 5 7 6 10 5 4 4 6 7 6 5 7 8 25 26 13 7 6 4 3 5 7 4 4 5 5 4 3 5 6 4 4 5 5 3 4 5 5 4 6 19 33 7 4 5 5 15 20 4 4 4 4 5 7 4 4 5 4 3 5 9 5 4 5 6 7 4 4 5 4 4 5 5 4 3 4 4 10 3 4 5 4 6 28 6 8 69 6 8 7 10 8 13 5 4 4 4 4 4 4 9 10 20 33 7 4 5 8 12 13 17 24 7 6 12 9 19 5 9 8 15 5 5 5 11 7 7 7 6 4 5 4 4 4 4 4 5 4 4 4 4 5 18 8 4 4 4 8 48 12 4 4 5 4 2 3 10 100 90 6 0 4 6 4 2 4 6 4 2 4 5 4 2 4 5 4 3 4 5 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 3 4 4 4 3 4 4 4 4 4 4 4 3 4 4 3 4 5 4 4 4 5 4 4 6 5 5 5 7 7 12 8 6 9 8 4 8 55 31 11 6 7 35 48 9 8 4 2 4 5 4 3 5 5 4 3 4 5 4 3 4 5 11 6 12 83 12 4 4 5 4 4 4 4 3 4 4 4 3 4 4 4 3 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 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; 1HNMR: 75 74 m 2H | 29 28 t 2H J 58 | 17 16 qt 2H J 58 69 | 10 9 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCc1nccc2c(Br)csc12 | ir: 1 4 6 3 1 10 12 30 2 12 6 3 0 4 6 3 1 4 6 2 3 9 23 25 6 5 8 28 11 10 15 3 2 7 4 2 3 5 8 6 4 14 12 4 4 12 6 10 17 6 4 2 7 15 5 0 3 6 4 8 17 10 4 2 5 53 30 0 5 6 3 2 4 6 12 13 11 15 14 2 4 4 3 7 20 7 1 2 5 5 1 3 5 5 2 4 49 29 4 53 10 5 1 3 7 12 7 17 13 7 5 5 15 11 6 4 5 4 5 13 12 7 4 11 44 76 25 9 7 2 1 6 7 54 29 35 23 6 2 5 5 2 2 5 4 2 2 5 4 2 2 6 31 4 3 5 4 2 3 5 4 2 3 3 43 4 11 6 3 0 3 6 3 0 4 6 5 5 4 6 3 1 4 5 3 1 4 5 2 1 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 2 1 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 1 3 5 4 1 5 8 5 2 3 6 10 16 5 16 65 100 25 0 7 78 76 10 13 50 61 7 4 2 4 8 6 5 5 4 3 2 4 4 3 2 4 4 3 2 4 4 2 3 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 3 2 3 4 3 2 3 5 3 1 3 5 3 1 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4; 1HNMR: 84 84 d 1H J 42 | 76 76 d 1H J 43 | 75 74 s 1H | 47 47 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccn2c(Cl)c(C[C@@H]3CCCCN3C(=O)OC(C)(C)C)nc2n1 | ir: 2 2 3 2 3 2 1 3 2 3 3 5 19 4 2 2 2 1 1 1 0 1 1 1 0 1 0 1 0 1 1 0 0 0 0 1 1 1 1 1 3 1 1 0 0 1 2 5 6 1 2 2 2 10 1 0 1 1 1 1 0 2 2 1 1 0 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 2 2 4 1 0 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 5 3 2 1 2 4 5 13 4 5 2 2 1 1 1 5 3 8 3 5 1 1 2 5 4 7 2 1 8 15 2 1 13 1 0 1 1 6 2 100 0 1 1 1 0 1 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 1 1 2 2 1 1 1 2 0 1 13 13 2 2 3 4 9 8 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; 1HNMR: 87 87 d 1H J 75 | 70 69 dq 1H J 10 77 | 41 40 qd 1H J 50 75 | 38 38 ddd 1H J 40 59 122 | 36 35 ddd 1H J 39 60 122 | 32 31 dd 1H J 75 148 | 29 28 dd 1H J 73 148 | 26 25 d 3H J 11 | 19 19 ddt 1H J 51 80 124 | 18 15 m 6H | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1OC)-n1c(C)ccc1CNC2=O | ir: 4 3 2 2 4 2 1 2 6 6 4 17 19 5 6 7 6 10 16 20 7 7 5 17 29 41 14 12 9 4 2 10 17 13 3 4 3 8 13 12 40 38 19 13 5 2 2 3 2 0 1 4 2 0 7 10 29 22 12 10 4 3 8 12 8 8 14 14 29 19 27 13 8 5 6 4 2 2 4 3 1 1 2 2 3 1 3 3 1 1 5 3 1 3 11 14 2 3 7 3 1 3 8 4 4 2 3 7 17 4 3 2 2 6 4 2 1 4 9 9 15 15 11 2 2 5 4 13 2 82 13 3 2 2 3 6 11 3 7 1 1 3 13 5 3 4 18 60 5 4 3 2 7 10 29 30 100 9 4 4 3 1 3 2 18 1 2 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 3 2 2 2 2 2 2 2 3 2 3 3 3 6 7 5 33 86 70 40 31 16 4 1 4 4 2 1 2 3 2 1 2 4 2 1 2 3 6 18 44 17 62 22 6 7 10 4 4 3 2 2 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 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 80 80 t 1H J 44 | 75 75 s 1H | 72 71 s 1H | 65 64 dt 1H J 9 64 | 58 58 m 1H | 48 47 dd 2H J 9 44 | 39 39 s 3H | 39 39 s 3H | 23 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)Cn1c(=O)sn(CC)c1=O | ir: 4 24 14 25 11 16 17 17 13 12 12 5 8 8 24 7 5 5 6 3 2 6 5 7 12 13 30 18 8 20 7 10 5 8 4 2 3 5 5 2 4 8 4 4 4 13 9 6 8 9 5 1 3 6 5 4 10 9 9 0 14 12 40 72 16 7 16 9 7 9 27 8 9 19 9 7 7 22 60 73 49 6 4 2 4 5 3 2 4 7 12 20 9 8 4 9 11 10 16 34 58 15 5 4 7 7 4 23 33 16 5 6 12 9 6 21 29 29 48 28 16 14 2 9 14 13 23 26 7 28 15 17 12 9 77 78 18 98 51 7 6 6 20 86 100 75 20 8 6 2 2 6 4 1 3 5 4 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 2 1 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 3 5 2 2 3 4 2 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 8 5 3 6 6 5 3 6 8 10 3 7 8 10 17 31 14 8 0 51 47 11 3 4 6 3 2 3 4 3 2 3 4 2 1 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 3 3 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 3 4 3 1 3 4; 1HNMR: 45 45 s 2H | 42 41 q 2H J 66 | 38 37 q 2H J 74 | 14 13 t 3H J 74 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCCOc1cccc(CN2CCCCC2)c1 | ir: 8 1 2 3 3 3 2 3 3 3 4 5 10 11 8 8 6 6 12 7 71 48 59 32 12 5 3 1 2 2 5 3 2 1 1 2 2 2 5 3 2 4 5 2 3 3 12 8 4 3 3 4 1 1 6 1 1 3 4 2 2 2 2 2 3 4 3 4 9 13 13 8 8 5 2 3 6 9 27 30 9 5 6 6 4 6 8 7 2 7 5 3 2 2 3 2 1 3 7 6 3 10 4 3 2 1 4 3 2 3 5 17 7 6 2 2 3 3 3 9 6 4 3 4 3 3 3 3 2 3 2 3 3 10 7 2 3 3 2 3 4 15 13 29 8 5 6 2 1 1 1 1 4 2 2 9 2 1 1 1 5 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 5 4 2 1 2 2 1 2 2 7 10 5 6 42 18 2 2 4 1 0 3 9 31 100 5 1 2 2 2 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; 1HNMR: 73 72 t 1H J 81 | 71 71 ddq 1H J 10 20 82 | 69 69 ddd 1H J 13 22 81 | 68 68 td 1H J 10 21 | 41 40 t 2H J 61 | 36 35 d 2H J 11 | 26 25 t 2H J 93 | 24 23 m 4H | 22 21 tt 2H J 61 92 | 16 15 dq 4H J 48 60 | 15 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C1=CCC(C)N(Cc2ccccc2)C1 | ir: 8 7 8 6 20 10 2 5 14 24 38 4 4 2 12 6 19 5 8 18 11 2 2 3 14 16 2 2 5 32 9 19 20 4 5 8 4 2 4 11 94 5 5 4 4 6 7 5 2 3 2 2 2 1 1 0 3 7 5 2 8 4 3 8 14 6 5 14 32 6 2 4 2 4 13 13 11 12 19 2 5 28 39 11 4 2 2 2 9 32 15 6 5 2 4 5 2 6 10 9 17 9 3 1 2 2 2 2 2 2 2 2 3 13 6 6 15 27 14 11 8 11 10 4 2 4 8 3 5 7 4 17 18 6 16 62 45 10 7 4 3 2 53 69 65 15 11 7 1 2 2 18 7 1 1 0 1 2 10 3 2 1 1 0 1 1 1 0 1 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 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 2 1 2 2 1 1 5 4 1 2 6 5 6 7 4 41 36 37 100 9 11 4 2 2 3 3 2 2 1 0 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 73 73 s 4H | 68 67 tdt 1H J 9 17 53 | 37 37 d 3H J 149 | 36 35 m 2H | 35 34 dq 1H J 10 128 | 30 29 m 1H | 24 23 dddt 1H J 9 53 63 145 | 22 21 dddt 1H J 10 53 62 145 | 11 11 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1c2ccccc2ccn1Cc1ccccc1 | ir: 4 2 2 1 1 2 3 2 3 1 2 4 9 6 1 0 0 1 2 2 1 1 1 1 3 2 1 3 8 28 23 9 1 7 8 1 3 10 10 4 12 25 30 5 10 6 3 7 7 2 2 1 1 1 1 2 1 0 2 8 3 2 1 2 2 1 1 6 9 9 1 2 2 2 1 1 1 2 2 1 1 1 5 2 1 1 3 1 2 19 2 0 1 2 1 4 6 7 4 5 3 6 4 4 2 4 7 5 2 1 1 13 13 0 0 1 1 1 1 2 2 2 7 6 39 21 7 3 3 4 3 4 7 11 10 20 11 2 8 14 7 10 17 11 8 1 2 2 38 21 13 48 6 3 3 5 3 4 5 2 1 2 16 12 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0 0 1 1 0 1 1 2 1 1 2 1 1 3 3 3 1 13 10 49 98 100 38 25 7 4 2 2 2 1 1 1 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 m 1H | 76 76 m 1H | 75 75 dt 1H J 9 75 | 75 74 pd 2H J 18 79 | 74 72 m 5H | 69 69 dd 1H J 7 75 | 52 52 q 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)C1CCc2c(cc(-c3ccccc3)n2-c2cccc(C(=O)O)c2)C1 | ir: 0 0 0 0 1 2 1 1 1 1 0 1 2 2 1 4 4 4 1 3 7 26 11 1 1 1 2 1 1 1 1 12 2 2 2 5 1 1 0 1 11 15 2 1 1 1 4 0 6 1 2 1 1 0 0 1 0 1 0 0 2 2 2 0 0 0 1 2 5 7 1 1 2 4 3 3 5 5 31 6 9 2 1 1 1 0 1 1 0 0 0 0 0 0 1 0 0 1 1 4 2 0 1 0 0 1 1 1 0 1 2 2 4 1 2 1 15 3 1 2 2 2 2 2 2 9 3 1 0 0 2 2 3 2 1 0 1 3 1 2 2 7 6 2 5 9 10 19 3 1 1 1 3 2 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 2 2 3 10 6 7 100 16 21 3 3 2 0 1 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 t 1H J 21 | 79 78 ddd 1H J 13 22 75 | 76 75 dd 1H J 65 75 | 75 74 m 3H | 74 73 m 3H | 60 59 d 1H J 10 | 31 30 m 1H | 30 28 m 2H | 27 26 ddd 1H J 9 71 136 | 20 19 m 1H | 17 16 m 2H | 9 9 d 8H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#C[C@H]1CC[C@H](N)CC1 | ir: 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 2 2 1 1 1 3 3 3 2 2 2 1 1 2 1 1 1 1 2 1 1 2 2 2 1 2 2 3 2 2 2 1 2 2 2 6 14 6 10 11 11 15 11 27 14 6 8 7 4 5 2 1 2 2 2 3 2 3 4 7 8 3 2 1 2 5 4 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 1 1 2 3 2 4 4 2 1 2 2 2 2 2 2 1 1 1 2 3 2 3 3 5 4 4 5 4 8 13 9 10 19 27 20 3 1 3 2 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 0 1 1 1 0 1 7 6 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 2 2 2 2 2 2 3 2 6 5 2 1 1 1 1 1 0 1 1 1 0 1 2 1 3 4 18 21 9 9 5 7 7 9 86 100 9 5 4 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 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 31 30 ddtd 1H J 28 55 65 93 | 29 28 tt 1H J 35 60 | 19 18 m 4H | 18 17 m 2H | 16 15 ddt 2H J 56 82 137 | 14 14 d 2H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1CCc2c(cc3nccn3c2Cl)C1 | ir: 0 2 2 1 0 0 1 0 1 4 0 1 1 6 1 0 1 1 0 0 0 1 2 1 1 2 4 24 5 1 0 0 1 2 1 0 1 0 0 1 1 3 1 1 2 35 20 1 1 1 1 5 5 1 2 2 1 2 6 4 2 1 3 22 11 3 2 1 1 5 1 0 1 5 8 7 25 2 0 0 0 0 0 1 7 1 0 0 0 0 0 0 1 6 9 2 7 11 4 3 2 6 37 14 7 11 60 14 7 4 8 13 1 3 3 5 7 11 8 6 4 5 2 4 2 1 2 1 2 1 2 1 1 0 1 2 3 1 1 1 1 2 4 2 1 1 1 0 9 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 5 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 1 0 0 1 1 1 1 1 3 2 4 9 9 2 4 8 4 7 9 10 28 100 17 42 25 2 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 d 1H J 40 | 77 76 d 1H J 40 | 73 73 t 1H J 9 | 32 32 ddd 1H J 9 55 139 | 31 30 p 1H J 55 | 30 29 ddd 1H J 9 55 139 | 28 27 ddd 1H J 42 68 128 | 26 26 ddd 1H J 40 68 126 | 22 22 dddd 1H J 41 54 68 123 | 20 19 dddd 1H J 41 54 66 122 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCNS(=O)(=O)c1c(C)cc(C)cc1C | ir: 0 2 1 1 0 1 1 2 3 1 3 4 15 3 4 2 0 0 0 0 0 0 0 0 1 1 2 7 1 1 0 1 1 0 1 1 1 0 1 1 2 3 3 2 2 2 2 3 2 1 2 4 7 11 11 6 4 1 1 3 6 7 7 2 6 15 24 11 9 10 6 4 5 5 4 7 5 0 1 1 1 1 12 3 10 19 13 1 1 1 1 0 1 2 3 3 18 3 3 3 2 3 11 7 13 29 23 8 7 5 4 4 2 1 0 2 1 1 4 3 3 1 2 1 0 2 4 1 2 1 1 3 2 1 2 2 1 0 0 0 0 0 0 0 0 0 2 2 1 0 0 0 0 1 0 3 2 1 1 0 6 5 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 2 1 1 0 0 1 1 1 1 1 1 1 2 4 8 5 4 20 6 1 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 3 6 100 70 11 7 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 70 s 2H | 55 54 t 1H J 65 | 31 30 q 2H J 64 | 25 25 s 6H | 23 23 s 3H | 17 16 dtd 2H J 62 69 132 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=O)c1ccc(C2CCCCC2)c(N)c1 | ir: 14 22 6 9 9 5 4 10 9 7 10 10 13 6 12 5 6 8 4 4 5 3 3 3 2 2 2 2 1 3 15 11 4 11 21 20 14 6 7 8 5 2 3 3 3 1 1 2 3 2 2 4 3 7 7 5 6 3 2 2 2 3 3 3 2 7 12 22 12 2 2 5 5 0 6 7 2 2 3 15 2 1 2 1 1 1 2 2 2 3 17 9 7 5 4 3 6 5 16 8 5 3 3 5 12 9 2 2 2 3 8 7 12 15 11 4 6 2 6 3 6 5 3 4 10 2 2 2 2 2 2 1 2 2 10 17 29 19 16 5 1 1 1 1 2 3 4 3 4 4 8 16 6 5 15 13 3 34 44 24 5 1 3 6 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 4 3 5 3 2 3 3 3 2 26 13 5 16 17 8 5 3 1 2 1 1 1 1 1 1 1 1 1 1 1 2 21 21 3 2 1 1 1 1 1 2 1 2 100 79 4 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 76 76 dd 1H J 22 86 | 74 73 d 1H J 21 | 73 73 dd 1H J 7 85 | 48 47 s 2H | 44 43 q 2H J 71 | 28 27 m 1H | 19 18 ddt 2H J 60 82 130 | 17 14 m 9H | 14 14 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)[S@@](=O)/N=C/c1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2 | ir: 0 3 2 4 3 3 3 5 3 2 3 1 2 2 3 3 1 3 7 5 3 2 12 7 2 4 3 2 6 2 8 10 2 2 2 1 1 2 2 7 20 29 4 2 4 2 3 4 5 3 4 1 2 16 13 6 25 2 3 2 4 9 7 1 2 10 4 15 6 14 4 2 1 2 5 4 6 1 2 1 1 1 1 1 1 1 1 2 7 2 1 1 5 5 2 1 1 1 1 1 1 4 9 5 4 8 4 2 3 8 9 10 6 5 1 2 3 1 2 3 2 4 3 7 17 3 12 10 5 5 4 3 15 2 1 2 1 1 1 1 1 4 10 100 9 37 22 4 8 3 17 11 2 3 1 2 1 0 1 1 0 1 1 8 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 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 1 0 0 0 0 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 1 1 1 1 2 2 1 1 2 3 3 1 3 5 5 4 6 11 4 14 42 10 4 3 2 1 2 0 1 1 1 0 0 1 1 1 1 1 2 0 3 3 4 9 48 20 3 3 2 1 1 1 0 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 94 93 s 1H | 78 77 m 3H | 76 76 dq 1H J 8 15 | 73 72 m 2H | 70 69 m 2H | 42 42 m 1H | 40 39 m 2H | 39 38 m 2H | 37 37 m 1H | 31 30 ddd 1H J 8 40 150 | 30 29 dddd 1H J 8 60 88 147 | 28 27 m 2H | 21 20 m 1H | 20 20 m 2H | 20 19 m 1H | 18 17 m 2H | 13 13 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1 | ir: 1 1 1 1 2 1 1 1 2 1 2 4 5 5 3 3 5 4 8 11 4 12 25 10 6 4 3 1 3 1 2 1 1 1 2 2 1 2 2 3 2 2 3 1 2 2 5 4 5 4 2 1 1 2 6 7 2 1 1 1 1 1 1 1 1 1 1 2 4 1 1 1 1 1 2 4 4 14 12 19 13 6 4 2 2 3 5 1 2 2 3 2 2 2 1 1 2 2 3 1 2 2 1 1 1 1 2 1 2 5 2 2 3 2 3 1 3 3 3 3 2 2 2 3 4 3 4 4 3 2 2 7 2 1 1 2 1 3 2 2 7 3 10 7 9 4 2 2 1 1 3 7 3 3 1 1 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 1 1 1 0 1 1 1 0 1 1 2 1 1 1 2 2 1 1 1 1 2 2 3 3 6 7 5 13 8 2 2 1 2 2 2 0 20 100 14 8 2 0 1 2 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 79 d 1H J 21 | 78 78 dd 1H J 22 90 | 76 75 dd 1H J 13 97 | 74 74 dd 1H J 78 98 | 72 71 d 1H J 88 | 71 70 dq 1H J 10 79 | 47 45 hept 1H J 55 | 30 29 t 2H J 67 | 27 26 td 2H J 9 82 | 24 24 t 2H J 90 | 20 19 m 2H | 17 16 dtd 2H J 67 75 142 | 14 13 d 6H J 57 | 10 10 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=Cc1cc(C#N)n(-c2ccc(C(=O)OCC)cc2)c1 | ir: 4 4 3 1 1 4 2 5 4 3 8 5 5 7 1 5 3 27 8 2 2 3 2 1 1 1 1 2 3 7 10 2 2 6 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 2 1 0 5 30 23 7 3 2 1 3 4 1 1 1 4 20 4 6 5 6 10 3 5 4 5 1 2 7 1 1 1 2 9 5 2 5 3 2 1 1 2 1 1 1 1 7 5 4 2 3 13 3 1 1 1 1 1 1 2 2 5 9 4 4 21 15 3 2 5 2 2 2 2 9 12 3 2 4 2 1 2 4 1 1 1 2 2 2 1 5 4 50 11 3 2 3 8 6 4 11 9 5 6 3 1 1 1 1 1 3 2 3 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 2 3 2 5 5 4 10 100 32 16 11 24 4 1 3 5 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; 1HNMR: 80 79 m 2H | 77 77 m 2H | 72 71 m 2H | 69 68 dd 1H J 104 157 | 57 56 dd 1H J 26 158 | 55 54 dd 1H J 27 104 | 44 43 q 2H J 64 | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CNC(=O)CCl)c(O)c2c1CCC2=O | ir: 4 2 1 9 2 3 5 10 4 3 1 2 2 4 2 9 18 15 16 14 17 59 44 22 8 24 9 11 22 21 15 6 10 13 11 7 7 5 5 13 8 4 10 10 9 20 4 6 12 2 25 35 6 4 4 4 3 1 2 4 4 2 3 3 1 5 2 6 4 4 4 5 3 3 2 2 1 1 2 5 5 14 18 31 9 3 1 3 2 8 30 14 8 3 6 2 3 4 14 38 9 4 30 21 10 6 2 3 2 5 3 2 2 4 19 5 2 3 3 6 9 4 7 6 9 4 5 3 2 2 4 11 3 1 2 2 5 15 4 3 4 8 12 37 92 65 91 8 5 8 26 2 1 6 21 1 1 2 2 0 5 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 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 2 1 1 1 2 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 2 2 2 2 8 12 9 4 2 2 1 4 10 15 8 5 24 9 3 2 4 57 99 10 2 2 1 2 2 1 1 2 2 2 4 4 9 5 16 22 100 37 8 4 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 95 95 s 1H | 79 78 m 1H | 71 70 d 1H J 9 | 46 46 dd 2H J 9 59 | 41 40 s 2H | 31 31 m 2H | 29 29 dd 2H J 59 67 | 23 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C1C(=O)CC(OC2CCCCO2)C1/C=C/C(CCCCC)OC1CCCCO1 | ir: 5 6 9 8 10 16 11 8 7 9 10 6 9 5 6 5 12 6 7 7 5 7 11 7 5 6 9 15 19 7 6 9 10 12 10 7 5 6 7 11 12 14 11 5 5 8 9 5 22 9 7 12 7 7 16 9 9 9 12 7 10 10 14 15 11 10 15 8 8 15 28 11 25 67 14 51 63 30 38 34 71 22 22 10 9 6 7 7 14 7 9 6 5 6 8 5 8 6 6 6 6 6 5 9 8 9 12 10 18 27 13 29 18 21 15 13 12 22 14 22 17 11 12 28 14 12 9 14 13 38 37 13 22 13 25 8 8 7 9 7 7 4 3 6 9 0 1 100 1 9 7 2 4 6 5 5 5 6 5 3 4 5 5 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 4 5 5 6 6 6 6 9 9 19 15 16 16 15 14 20 26 14 31 61 45 11 7 12 11 7 6 24 9 6 5 5 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 58 58 t 1H J 19 | 57 57 m 2H | 57 56 t 1H J 19 | 48 47 dt 2H J 32 126 | 42 41 m 2H | 39 38 m 1H | 38 38 m 1H | 36 36 m 1H | 35 35 ddd 1H J 35 60 112 | 33 33 dddd 1H J 14 28 62 98 | 29 28 dd 1H J 42 157 | 26 25 dd 1H J 41 157 | 19 17 m 4H | 18 17 m 1H | 16 16 m 2H | 16 15 m 1H | 16 15 m 1H | 16 15 ddt 2H J 15 42 75 | 15 14 m 1H | 15 14 m 1H | 14 12 m 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccn2c(C)c(-c3ccc(O)c(N)c3)nc2c1 | ir: 6 7 13 17 27 45 9 15 12 8 35 13 13 15 7 10 14 9 8 8 11 13 8 7 3 8 8 5 2 3 2 3 3 2 3 4 3 3 3 3 2 5 3 2 7 4 2 4 4 3 10 33 11 15 4 5 15 2 5 2 3 5 3 3 3 5 11 7 22 5 12 6 10 12 11 20 11 12 8 12 97 19 8 3 4 8 10 17 7 7 7 6 4 3 3 2 2 2 8 5 39 5 3 2 2 3 2 2 1 2 2 5 3 2 2 2 2 3 4 4 2 2 3 4 4 6 8 5 3 2 8 3 6 2 2 1 1 2 2 7 1 1 2 1 4 10 15 9 15 12 27 20 6 3 4 24 45 24 8 4 3 2 6 0 3 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 2 2 1 1 1 2 2 2 2 2 1 2 2 2 2 2 4 3 2 3 3 3 3 4 4 6 9 17 24 30 25 35 12 5 4 19 20 38 8 4 1 3 3 1 0 8 99 85 57 2 1 2 2 1 2 2 2 5 40 100 24 2 2 2 2 1 2 3 1 1 2 3 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 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; 1HNMR: 93 93 s 1H | 83 83 d 1H J 70 | 73 72 m 3H | 69 68 d 1H J 92 | 66 66 dq 1H J 11 71 | 46 46 s 2H | 26 26 s 3H | 24 23 t 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1)C1CNC1 | ir: 6 3 13 6 6 4 0 10 6 3 0 19 16 4 2 14 7 4 4 6 8 16 6 5 14 3 3 8 5 3 4 10 39 4 17 27 5 1 2 19 9 4 19 51 8 2 2 13 58 17 8 2 31 1 42 43 11 4 4 7 4 1 5 25 17 6 19 64 10 5 7 6 5 3 7 7 4 8 4 10 8 9 10 6 2 3 5 8 4 5 9 8 8 32 35 31 7 5 43 14 5 9 10 20 22 79 12 6 1 4 9 8 9 11 11 6 5 4 20 22 8 23 18 9 12 6 13 28 11 26 25 8 4 4 5 2 2 5 8 27 4 5 5 2 1 4 4 2 3 6 6 21 6 11 85 10 5 6 7 2 8 6 13 1 3 5 3 0 3 5 3 0 3 5 3 0 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 4 4 1 1 4 4 1 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 3 0 2 5 3 0 2 5 3 0 3 5 2 1 3 4 2 1 3 4 2 1 3 5 2 1 3 4 2 1 3 4 2 2 4 4 2 2 4 4 1 2 4 3 2 2 4 3 1 3 5 3 1 2 5 4 5 3 5 4 2 12 7 12 15 15 56 39 7 5 8 5 4 5 5 3 1 3 5 2 1 4 4 2 3 3 100 42 5 4 4 2 2 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1; 1HNMR: 83 82 t 1H J 17 | 81 80 t 1H J 17 | 80 80 d 1H J 83 | 75 75 d 1H J 21 | 75 74 dd 1H J 21 83 | 68 68 t 1H J 17 | 38 37 tddd 1H J 16 27 38 53 | 34 34 dt 2H J 37 106 | 32 31 dt 2H J 37 106 | 30 30 d 3H J 14 | 23 23 p 1H J 38 | 18 18 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccc(-c2cc(C(=O)Cl)nn2-c2ccc(F)cc2)cc1 | ir: 1 4 3 2 1 4 4 2 2 8 11 8 6 12 4 5 3 2 2 2 1 2 3 2 1 4 3 2 2 2 2 2 2 3 2 2 6 9 3 2 2 2 2 2 2 2 2 2 18 2 3 4 4 4 42 56 14 10 5 6 3 5 2 0 2 3 1 0 6 11 16 4 4 12 11 19 3 4 3 1 2 3 1 1 2 2 3 6 2 2 3 2 2 2 2 2 2 4 2 2 2 2 3 25 4 2 1 2 4 4 3 3 8 6 2 10 13 3 1 4 5 7 5 3 3 3 2 26 16 3 4 4 8 20 3 2 2 1 1 2 2 2 2 3 5 15 2 3 29 100 8 6 8 2 1 3 6 2 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 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 3 2 1 2 2 2 2 2 3 2 1 2 3 2 2 2 3 5 3 10 15 40 98 26 42 25 4 4 8 3 3 3 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 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2; 1HNMR: 78 77 m 2H | 76 76 m 2H | 76 75 s 1H | 74 74 m 2H | 73 73 m 2H | 25 25 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccn2ccnc2c1 | ir: 1 1 1 2 4 2 2 4 3 2 2 2 0 6 5 5 5 4 2 2 1 1 1 1 1 2 2 2 4 12 12 15 12 12 6 2 1 1 1 1 2 1 1 26 7 24 2 4 17 46 18 21 3 5 3 0 4 9 9 4 4 2 1 11 5 10 21 7 7 5 1 0 2 2 2 1 6 9 5 10 2 2 0 0 2 9 1 1 5 2 1 1 3 8 5 10 9 9 10 2 2 2 1 2 2 5 2 3 4 5 3 3 3 8 9 8 4 5 8 3 3 10 5 19 11 16 18 7 3 2 1 2 2 2 1 3 9 13 13 8 2 3 7 12 29 1 36 31 15 9 2 1 1 1 1 1 1 1 1 11 6 17 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 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 5 2 1 1 2 1 0 1 3 3 0 6 12 18 100 31 88 33 85 6 4 2 3 1 0 1 2 1 1 1 1 0 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 0 1 1; 1HNMR: 93 93 d 1H J 73 | 79 79 d 1H J 14 | 79 78 d 1H J 40 | 77 77 d 1H J 41 | 76 76 dd 1H J 13 73 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2ncnc(Cl)c2cc1OCCCN1CCN(C)CC1 | ir: 1 2 1 1 2 1 3 1 1 2 1 1 1 1 1 1 1 1 1 1 4 20 1 3 2 4 2 7 4 2 2 5 4 5 2 1 1 2 2 1 2 3 2 1 2 1 1 0 3 53 15 7 4 4 3 2 3 3 2 1 2 7 4 2 5 4 7 13 30 8 15 3 3 6 5 5 1 2 5 24 5 16 18 6 7 1 1 1 1 1 1 6 1 1 2 2 3 10 22 10 10 3 6 4 2 1 1 3 5 2 3 2 1 2 1 5 6 3 2 4 2 1 2 1 0 2 9 5 5 2 1 1 0 1 1 1 0 1 1 3 20 11 2 5 3 2 1 1 0 1 2 2 1 2 7 27 100 2 1 2 1 0 1 1 1 0 10 5 1 0 1 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 2 1 1 1 1 1 1 0 1 1 6 3 5 9 9 3 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 89 89 s 1H | 76 75 s 1H | 74 73 s 1H | 41 41 t 2H J 66 | 39 39 s 3H | 27 27 t 2H J 66 | 26 25 m 1H | 26 25 s 7H | 26 25 s 1H | 24 23 s 3H | 19 18 p 2H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)C1CNCCN1 | ir: 2 3 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 2 3 4 2 2 2 1 1 5 2 2 3 4 6 3 5 5 7 9 8 7 9 8 5 5 3 2 1 3 3 1 4 7 20 29 22 14 13 4 5 7 5 7 5 3 2 1 2 2 2 1 2 2 1 0 3 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 3 3 3 1 2 2 1 1 2 2 0 2 3 4 10 5 3 9 26 27 9 8 5 5 4 4 7 6 2 6 3 5 6 4 2 4 4 7 5 2 2 2 1 2 2 1 1 1 2 2 2 7 14 9 6 5 3 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 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 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 2 1 1 3 1 1 4 3 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 2 2 6 8 12 100 25 10 4 12 9 9 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 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 0 1 2; 1HNMR: 62 61 q 1H J 49 | 37 36 dt 1H J 23 60 | 31 30 ddd 1H J 22 53 136 | 30 29 m 1H | 29 29 m 1H | 29 27 m 7H | 24 24 dt 1H J 38 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CC(=O)OC[C@@H]1CN(C(=O)Oc2ccccc2)CC[C@H]1c1ccc(F)cc1 | ir: 3 2 4 1 3 1 5 2 4 5 3 3 13 10 9 4 6 3 19 11 55 20 12 11 4 3 2 1 1 2 1 1 2 2 2 1 1 1 4 8 12 7 3 3 3 3 2 1 1 2 2 1 1 4 10 1 5 1 1 1 1 0 1 1 0 0 1 1 5 7 3 1 1 0 3 3 8 8 25 23 19 3 7 4 3 5 4 5 2 1 1 0 2 1 3 4 1 6 3 1 1 1 2 2 3 2 4 2 1 1 1 1 1 1 1 1 1 1 5 4 3 4 6 10 8 5 3 5 2 1 3 1 1 1 3 7 2 3 1 1 2 3 12 17 28 15 4 8 8 6 8 5 12 2 1 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 1 2 1 7 4 1 1 1 2 1 1 5 9 20 14 34 7 2 4 1 2 2 6 3 17 100 49 9 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 m 1H | 75 74 m 2H | 73 72 m 2H | 72 72 m 2H | 70 70 ddt 2H J 17 84 99 | 43 43 dd 1H J 68 114 | 41 41 dd 1H J 68 112 | 37 36 ddd 1H J 59 86 123 | 36 36 dd 1H J 38 116 | 35 34 m 2H | 34 34 s 2H | 28 27 m 1H | 25 24 m 1H | 22 21 dddd 1H J 36 59 86 130 | 19 18 ddt 1H J 62 88 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC[C@@H](C#CCC(CCCCCCC(=O)OC)S(C)(=O)=O)OC(C)=O | ir: 5 18 25 9 2 3 11 10 6 12 6 3 0 3 4 2 1 6 5 3 4 4 5 2 3 4 6 1 4 5 3 1 1 2 2 2 3 10 7 4 5 5 2 1 2 5 2 1 3 3 2 1 2 3 2 1 1 9 8 8 5 5 5 5 4 5 4 5 7 28 9 9 5 6 3 3 5 3 7 3 2 6 6 3 4 5 23 42 8 4 2 3 4 8 8 7 6 2 3 5 16 15 11 9 58 32 19 14 21 9 11 8 6 7 4 7 10 7 9 31 24 12 18 12 32 20 15 9 7 4 2 3 2 2 1 2 4 3 3 7 6 5 8 14 100 12 8 8 4 1 1 2 3 1 1 2 1 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 1 1 2 1 1 1 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 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 2 3 10 7 9 8 7 8 7 6 6 1 6 25 18 4 46 28 13 10 5 5 1 2 3 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 53 52 tt 1H J 26 64 | 37 36 s 2H | 31 30 d 3H J 14 | 30 29 m 1H | 29 28 ddd 1H J 25 82 121 | 26 25 ddd 1H J 26 81 119 | 23 22 t 2H J 85 | 21 20 dtd 1H J 64 73 137 | 21 20 s 3H | 19 18 dq 1H J 89 136 | 17 16 m 2H | 15 15 m 3H | 15 14 m 1H | 15 14 m 1H | 14 13 m 3H | 13 12 m 7H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H](NC(=O)c1cnc(Cl)cn1)C(F)(F)F | ir: 3 7 5 4 4 11 24 27 6 13 19 18 31 14 13 7 3 4 5 3 2 3 4 3 3 4 10 60 7 5 4 4 10 10 16 48 35 18 6 2 5 38 41 50 12 5 5 4 23 6 3 3 3 3 4 3 4 4 4 5 4 4 4 3 4 3 8 26 17 15 76 2 13 6 8 9 3 4 3 2 5 31 5 3 4 8 4 3 4 6 9 5 6 6 3 71 12 4 4 14 12 5 29 4 3 8 29 4 7 6 0 9 27 17 6 25 39 7 8 6 7 27 18 12 7 4 6 7 5 100 4 4 4 4 2 3 3 3 3 3 4 4 4 5 18 61 35 12 6 3 5 41 14 6 3 4 3 2 3 5 3 2 2 3 3 2 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 7 3 2 3 3 2 2 4 5 8 9 8 7 7 24 5 5 3 3 3 3 2 3 3 2 2 3 3 3 2 3 3 4 4 9 12 9 3 4 4 10 60 79 25 4 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 3 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3; 1HNMR: 89 89 s 1H | 85 85 s 1H | 76 75 dq 1H J 23 112 | 47 46 ddddd 1H J 28 54 81 110 135 | 12 11 dq 3H J 35 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3cccc(F)c3)c2)c2ccccc21 | ir: 3 2 5 2 1 1 2 2 2 1 2 1 1 1 2 2 2 2 1 5 1 1 1 1 1 2 1 0 1 2 2 2 1 2 1 1 2 1 3 8 3 3 19 6 1 5 5 36 9 3 2 1 2 4 21 4 5 13 17 3 2 1 2 5 5 3 1 3 4 5 3 2 1 1 1 3 2 1 1 0 2 2 1 3 2 3 1 1 3 4 2 2 2 1 0 1 1 2 12 4 2 2 2 2 2 1 5 3 2 2 1 1 1 0 1 1 1 3 9 8 3 7 3 1 3 4 8 3 2 1 0 2 2 1 1 1 1 2 8 9 4 7 6 2 25 3 4 6 3 9 4 4 5 1 9 11 2 1 1 2 4 3 1 12 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 1 0 0 0 1 0 0 0 1 1 1 1 1 2 3 1 1 1 2 2 5 5 10 8 14 100 20 15 4 5 3 1 3 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 dq 1H J 11 22 | 75 75 dd 1H J 14 71 | 74 73 m 2H | 73 72 m 4H | 71 70 m 2H | 63 62 d 1H J 93 | 51 51 q 2H J 9 | 49 48 s 2H | 38 37 s 3H | 36 35 t 2H J 11 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1(Cl)CC2=C(C=C1Cl)C(=O)C(C)(C1CCCC1)C2 | ir: 3 7 7 5 1 7 12 7 5 10 8 5 4 11 8 5 2 6 7 4 3 11 8 3 3 7 10 7 2 10 20 4 5 8 8 6 3 8 10 20 17 10 15 8 10 14 8 4 5 9 4 0 5 9 5 1 17 10 9 7 8 14 9 8 19 22 9 6 26 52 26 9 5 13 6 4 6 7 6 7 18 22 11 7 16 80 17 11 10 12 52 14 14 12 3 5 7 9 11 11 12 10 8 18 51 13 7 12 18 26 29 15 15 6 6 6 15 16 7 51 52 26 33 13 19 10 7 11 13 9 18 18 15 16 25 17 10 5 9 45 25 5 4 7 5 2 2 6 6 2 3 6 5 27 33 7 5 9 13 7 5 1 3 7 4 1 3 7 4 1 4 8 4 1 4 7 3 1 4 6 3 2 5 7 3 1 4 6 3 1 5 6 3 2 5 6 2 2 5 5 2 2 5 5 2 2 6 5 2 3 6 5 2 3 6 4 1 3 6 4 1 3 6 4 1 4 7 4 1 4 7 4 1 4 6 3 1 4 6 3 2 4 6 3 2 5 6 3 2 5 6 2 2 5 5 3 3 6 5 3 3 6 5 3 3 6 5 5 4 8 9 7 5 13 9 14 13 13 15 8 21 14 17 55 94 100 55 30 16 7 5 2 4 7 3 1 4 6 3 1 4 6 3 2 5 6 3 2 5 5 2 2 5 5 2 2 5 5 2 2 5 5 2 3 5 4 2 3 6 4 1 3 6 4 1 3 6 4 1 3 6 4 1 4 6 3 1 4 6 3 1 4 6 3 2 4 5 3 2 4 5 3 2 4 5 3 2 5 5 2 2 5 5 2 3 5 4 2 3 5 4 2 3 5 4 2 3 5 4 2 3 6 4 2 3 6 4 1 4 6; 1HNMR: 70 70 p 1H J 10 | 34 34 s 3H | 30 29 dd 1H J 11 158 | 27 26 dd 1H J 10 158 | 24 23 m 1H | 22 21 pq 1H J 15 55 | 21 20 dd 1H J 10 157 | 18 16 m 2H | 16 15 m 2H | 15 14 m 3H | 11 11 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(Br)ccc2c1C(=O)NCC2 | ir: 0 4 8 4 0 5 8 4 0 5 10 6 3 6 7 3 2 6 11 16 6 17 10 3 4 6 8 4 16 20 16 3 4 8 9 17 12 13 7 2 4 9 11 5 7 8 7 2 5 7 4 2 4 25 15 11 7 11 5 0 4 8 4 3 7 10 9 10 10 10 4 1 5 7 3 2 6 7 3 2 6 7 3 2 6 6 2 2 7 6 2 3 8 7 2 4 15 5 6 10 9 5 2 4 7 5 1 4 8 5 2 8 10 6 1 5 8 6 5 8 19 8 5 8 11 4 12 13 8 5 4 6 7 3 3 10 22 12 4 7 7 3 2 7 7 5 5 15 7 5 12 17 7 1 3 15 92 42 100 21 11 2 4 7 5 2 4 7 4 1 4 7 4 1 4 7 4 1 4 7 3 2 5 6 3 2 5 6 3 2 5 6 3 2 5 6 3 2 5 6 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 5 2 3 6 5 1 4 7 4 1 4 7 4 1 4 7 4 1 4 7 4 2 5 6 3 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 3 4 6 5 3 4 8 5 3 5 7 8 9 13 14 21 19 19 8 6 3 5 6 4 2 5 6 4 3 5 6 4 3 7 6 5 5 7 6 46 19 32 15 12 8 8 7 3 3 7 6 3 3 6 5 2 4 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 5 6 3 2 5 6 3 2 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 2 3 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6; 1HNMR: 76 75 d 1H J 88 | 71 70 dt 1H J 8 86 | 68 68 t 1H J 41 | 37 37 q 2H J 42 | 31 30 tdd 2H J 9 26 41 | 25 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(NC(=O)OC(C)(C)C)sc1-c1ccnc(C(C)(C)CN(C)C)c1 | ir: 13 10 19 12 12 7 9 10 8 14 10 9 9 6 4 8 8 11 5 9 4 4 7 2 3 3 4 7 9 16 26 82 47 13 9 39 6 6 15 10 5 2 7 4 3 5 7 5 8 6 2 18 4 4 7 4 11 5 10 14 5 3 6 4 11 7 33 44 27 3 8 8 12 5 14 7 11 8 9 10 4 9 18 35 16 13 22 16 7 9 24 22 19 16 12 9 13 10 6 5 2 4 18 7 10 13 6 4 4 6 15 4 8 15 8 4 4 7 9 11 5 7 16 6 19 16 11 11 9 14 6 12 2 5 8 11 11 10 9 14 6 5 5 3 3 54 10 15 53 57 21 5 3 9 5 5 2 6 5 2 14 63 22 10 4 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 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 2 2 2 2 2 1 2 2 2 1 2 3 2 4 6 3 2 3 2 2 2 2 2 3 6 5 6 34 17 12 31 30 18 7 5 3 0 2 3 2 1 3 3 2 1 4 3 2 1 2 3 1 4 10 34 100 7 5 5 2 1 3 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 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 90 90 s 1H | 85 84 d 1H J 31 | 75 75 d 1H J 21 | 75 74 dd 1H J 22 31 | 31 31 s 2H | 25 25 s 3H | 22 21 s 6H | 15 14 s 9H | 14 14 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1=C(OC)C(=O)C(Cc2ccc(O)c(C(=O)O)c2)=C(C)C1=O | ir: 4 3 1 4 6 9 8 12 7 4 11 11 18 11 16 15 22 15 3 42 51 100 65 43 9 10 5 2 4 4 1 2 1 2 6 6 7 7 2 5 8 4 12 8 18 4 1 0 2 2 2 3 7 10 8 12 8 0 3 2 1 1 1 2 2 5 4 4 12 7 5 4 4 3 2 7 15 9 8 39 17 21 11 3 5 6 28 46 10 5 14 3 2 2 1 5 12 15 16 5 2 2 3 4 4 1 2 1 1 1 1 1 19 4 2 2 6 7 12 19 14 3 3 5 1 3 7 4 4 2 1 1 2 1 2 2 2 1 1 1 1 1 1 7 7 8 35 10 89 7 19 6 2 1 1 1 1 1 1 0 1 1 1 1 2 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 1 1 1 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 2 1 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 2 4 7 4 8 18 41 9 11 5 13 79 98 36 25 20 22 6 1 2 1 1 1 1 1 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 dt 1H J 9 19 | 72 71 ddt 1H J 9 20 86 | 69 68 d 1H J 86 | 39 39 s 6H | 37 37 h 2H J 10 | 22 22 t 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
BrCc1ccc2ccnc(Oc3ccccc3)c2c1 | ir: 1 1 0 1 2 2 2 4 2 2 1 1 5 6 5 7 28 17 10 2 2 1 1 4 5 13 28 19 14 29 13 23 16 4 4 23 16 13 15 13 17 39 26 7 11 8 4 2 3 22 19 3 1 2 4 4 29 8 7 2 1 1 1 2 2 2 3 5 11 9 7 3 8 27 19 3 2 20 23 8 5 3 1 2 1 1 2 5 4 1 1 1 11 43 7 3 1 2 1 1 2 2 6 12 17 35 10 27 17 6 4 3 48 1 1 1 1 1 1 2 1 2 6 10 14 36 26 4 2 2 2 2 2 9 6 19 9 15 22 6 13 28 21 100 14 6 6 5 7 30 76 34 24 7 4 3 4 57 16 14 2 2 1 0 1 3 3 69 3 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 3 3 2 2 3 7 6 5 27 6 59 66 82 18 24 7 4 3 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 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; 1HNMR: 85 85 d 1H J 47 | 81 80 dd 1H J 12 22 | 80 79 dd 1H J 11 79 | 76 75 dd 1H J 12 48 | 75 74 dd 1H J 22 79 | 74 74 m 2H | 71 71 m 2H | 70 70 tt 1H J 13 73 | 48 47 d 2H J 11 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(S(C)(=O)=O)n1 | ir: 1 3 2 2 1 7 3 9 5 2 8 7 2 2 6 4 3 3 1 4 4 1 1 1 2 1 3 3 2 3 10 20 7 12 7 4 25 32 53 22 14 6 8 8 3 8 4 3 5 2 2 5 21 4 9 9 5 12 4 6 21 4 2 2 3 6 14 19 21 35 8 6 1 2 18 10 4 4 2 2 5 5 8 17 34 44 21 10 4 3 7 16 2 2 2 2 1 2 5 14 3 3 4 8 14 9 12 11 4 3 4 4 0 1 3 4 3 4 5 8 5 3 3 1 1 1 1 1 2 3 2 3 5 11 3 6 4 3 4 3 12 12 9 13 7 9 10 17 35 40 59 11 20 13 6 4 2 1 4 15 4 14 2 3 2 1 1 2 12 5 3 1 1 1 1 0 1 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 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 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 1 0 0 1 1 1 2 4 1 1 1 1 0 1 1 1 4 4 10 15 3 10 23 8 25 45 11 17 5 5 1 2 2 1 2 2 2 1 1 2 2 1 1 2 3 2 4 14 29 100 20 3 4 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 d 2H J 15 | 84 84 m 1H | 73 72 m 2H | 70 69 ddd 1H J 26 87 101 | 34 34 s 3H | 25 24 d 3H J 9 | 24 24 p 1H J 55 | 12 11 m 2H | 10 9 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)Nc1cc(Cl)cc(C(=O)NCc2ccc(C#N)cc2O)c1 | ir: 7 3 12 4 8 6 1 9 8 7 2 4 9 7 8 17 12 8 12 17 22 11 22 11 5 5 5 11 9 10 8 10 27 8 4 7 4 9 4 43 12 7 3 7 17 8 4 3 2 5 5 3 3 2 5 15 4 7 9 5 2 1 1 2 1 5 16 12 17 10 23 6 4 3 3 2 2 3 4 4 3 4 6 3 4 3 8 8 47 4 5 3 1 6 16 24 10 4 19 19 25 19 87 27 14 6 7 4 1 2 3 1 8 5 3 2 2 2 6 9 2 11 6 16 4 5 4 6 2 2 3 4 6 6 7 2 2 3 2 1 2 3 11 7 8 17 43 7 3 6 2 1 5 14 2 1 1 2 2 2 3 4 9 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 2 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 3 3 2 1 1 1 1 0 2 3 2 2 5 13 9 6 16 44 19 8 16 32 7 7 7 3 2 1 1 1 1 1 1 1 1 1 1 2 2 4 9 20 16 37 100 26 7 1 3 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 79 t 1H J 60 | 77 77 s 1H | 77 76 t 1H J 22 | 76 76 t 1H J 21 | 73 73 m 2H | 73 72 dt 1H J 9 86 | 71 70 d 1H J 20 | 55 55 s 1H | 46 46 dd 2H J 7 60 | 30 29 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1C=C(NCc2ccccc2F)OC1=Cc1c[nH]c2ncccc12 | ir: 3 11 5 7 7 3 4 8 4 6 4 3 2 2 3 6 8 4 3 10 13 6 5 6 2 2 3 2 6 1 1 5 1 1 2 1 2 3 15 18 5 5 16 28 3 0 1 2 1 0 1 3 1 1 1 1 1 0 1 2 1 1 6 6 5 12 2 0 2 3 3 6 2 1 1 1 1 1 1 0 1 1 1 2 2 1 1 1 3 7 3 4 2 1 1 1 2 12 11 2 1 3 5 1 0 1 1 1 2 0 1 1 0 2 2 5 5 3 2 3 13 5 1 1 1 1 3 13 1 1 1 1 1 1 1 1 4 4 4 18 20 8 11 7 1 2 3 8 19 8 3 10 27 8 4 11 2 4 1 100 9 2 0 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 3 7 13 13 19 18 6 2 3 3 3 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 11 8 64 44 23 8 5 5 2 1 1 1 1 1 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 97 d 1H J 71 | 87 86 dd 1H J 20 38 | 85 84 dd 1H J 21 76 | 78 78 d 1H J 74 | 76 76 s 1H | 74 73 m 3H | 72 72 td 1H J 15 88 | 71 71 ddd 1H J 15 78 102 | 66 66 t 1H J 66 | 51 51 s 1H | 46 45 ddd 2H J 9 36 66 | 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](n2c(Br)c(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1 | ir: 2 4 2 3 2 2 1 1 1 1 1 1 2 2 3 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 2 1 1 1 1 1 1 3 3 15 1 1 3 1 1 2 6 3 1 1 1 1 1 1 1 0 1 0 1 1 1 2 1 1 1 1 1 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 1 1 0 1 1 1 1 2 5 2 4 1 1 1 1 1 1 0 1 0 1 1 0 1 0 1 1 1 0 1 1 1 1 1 1 2 1 1 1 1 1 0 0 1 1 2 1 2 2 1 1 3 8 6 5 3 5 1 5 2 1 5 11 15 3 2 2 4 4 2 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 3 1 2 7 4 1 1 1 1 0 1 0 1 0 0 0 0 0 0 0 1 2 3 1 1 1 0 0 1 1 0 1 1 5 100 6 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: 82 81 s 1H | 74 72 m 9H | 69 68 m 1H | 65 65 s 2H | 51 50 t 2H J 9 | 46 45 pd 1H J 25 62 | 37 36 s 2H | 27 27 pd 1H J 25 68 | 25 24 ddd 2H J 61 69 115 | 23 22 dt 2H J 64 115 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21 | ir: 1 1 3 3 2 1 2 2 2 3 4 3 3 2 2 2 6 11 11 14 35 21 11 8 5 2 2 1 1 1 1 0 0 1 1 1 2 4 1 2 1 2 5 6 33 34 31 6 2 2 3 2 1 1 1 1 1 0 4 3 1 1 1 2 2 1 1 2 3 1 3 1 1 2 6 6 5 4 11 17 11 3 3 2 5 9 4 1 2 1 1 1 1 1 1 3 4 1 1 2 3 3 2 3 4 3 2 2 5 6 1 4 8 7 6 9 6 3 3 4 7 6 6 2 2 1 3 1 4 3 3 2 3 1 1 2 10 14 5 2 4 5 3 14 12 7 11 3 5 1 1 1 0 2 10 2 22 1 0 1 3 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 2 3 2 3 4 3 2 2 3 5 7 4 5 20 16 13 8 2 2 2 4 11 100 54 12 4 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 dd 1H J 12 65 | 76 75 m 1H | 74 73 m 2H | 73 73 t 1H J 9 | 72 71 m 2H | 71 71 dp 1H J 8 72 | 52 52 d 2H J 8 | 47 46 p 1H J 91 | 36 36 s 2H | 30 28 ddd 2H J 91 161 350 | 27 26 dd 1H J 93 160 | 26 26 dd 1H J 86 161 | 26 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CCc1cccc2ccccc12 | ir: 2 1 0 1 4 4 9 6 4 7 6 9 6 15 7 3 12 16 8 69 62 100 10 21 11 2 2 7 2 3 1 1 1 1 1 1 1 2 2 1 5 4 4 5 13 60 15 7 9 11 10 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 2 2 1 0 1 3 10 6 47 28 52 24 13 13 12 8 11 10 3 3 1 1 2 4 4 4 3 4 3 8 6 2 3 2 1 1 4 8 8 4 2 1 2 1 1 2 2 2 1 3 4 4 4 5 10 2 1 2 4 5 2 3 3 4 3 4 4 2 3 3 2 2 2 3 7 42 5 6 8 5 4 4 3 13 11 0 0 1 2 3 3 2 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 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 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 1 1 1 1 2 1 2 1 1 1 1 2 1 15 6 7 10 58 49 18 3 0 1 1 0 0 30 37 22 3 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; 1HNMR: 80 80 m 1H | 79 78 ddt 2H J 15 78 95 | 76 75 ddt 1H J 11 71 79 | 75 74 m 2H | 73 72 dt 1H J 11 71 | 31 30 td 2H J 9 87 | 27 26 t 2H J 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H](NC(=O)c1c(CN2CCNCC2=O)c(-c2cccs2)nc2ccccc12)C1CCCCC1 | ir: 1 1 0 2 0 2 4 4 3 2 1 2 5 2 1 2 1 3 1 3 6 3 4 4 6 5 12 12 12 5 3 5 3 1 12 4 4 9 24 21 5 8 5 3 100 17 8 4 21 7 4 2 4 2 4 9 10 14 7 4 2 3 8 2 4 17 5 2 7 3 7 6 3 2 3 5 2 2 3 7 3 2 1 1 1 1 1 1 2 3 1 2 2 7 3 1 4 2 0 1 2 3 1 2 5 5 7 6 5 6 15 12 9 17 12 61 7 4 1 5 7 8 2 5 2 3 25 12 11 3 5 3 3 5 7 5 10 3 2 6 2 3 2 20 14 20 19 13 12 34 16 5 1 1 1 3 1 1 4 1 1 0 0 1 1 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 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 0 0 1 1 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 2 2 2 2 2 4 2 3 5 5 10 9 8 26 16 2 2 2 1 1 1 0 1 1 1 1 1 1 1 0 3 4 6 78 10 13 6 9 30 13 2 4 1 2 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 dd 1H J 15 87 | 81 81 dd 1H J 14 74 | 78 77 td 1H J 13 71 | 77 76 ddd 1H J 13 69 84 | 75 75 dd 1H J 16 49 | 74 73 dd 1H J 17 71 | 72 72 dd 1H J 50 71 | 71 71 d 1H J 81 | 48 47 s 2H | 37 36 dp 1H J 59 81 | 36 35 m 4H | 30 29 m 2H | 26 25 m 1H | 18 17 dqdd 1H J 15 44 59 74 | 17 14 m 6H | 14 14 m 1H | 14 13 m 2H | 14 13 m 1H | 14 13 m 1H | 12 11 dd 3H J 16 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Oc2ccccc2Cl)cc1CCl | ir: 1 3 3 2 1 2 3 2 1 2 4 2 2 2 3 2 2 3 4 3 2 2 2 2 2 3 3 2 2 2 2 2 2 3 3 3 3 3 3 5 4 3 18 38 10 11 4 2 4 3 3 3 10 100 32 11 4 4 2 3 4 4 6 5 5 8 12 12 25 16 3 1 3 3 5 2 3 3 2 2 4 6 3 3 4 5 3 7 13 5 2 2 3 3 2 3 3 2 2 3 4 3 2 3 4 3 2 4 4 3 1 2 3 2 1 4 4 3 1 3 3 2 1 2 3 2 2 3 3 2 1 2 3 2 2 3 18 13 3 13 17 3 4 18 10 0 4 28 29 8 18 13 4 10 10 5 3 3 8 3 2 2 3 3 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 2 3 4 4 5 11 17 21 79 59 10 6 2 4 4 2 1 2 3 2 2 2 3 2 1 2 2 2 2 3 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 74 74 dd 1H J 14 79 | 73 73 td 1H J 13 76 | 71 70 td 1H J 13 77 | 70 70 dd 1H J 12 77 | 69 68 dd 3H J 11 119 | 46 46 d 2H J 9 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Oc1ccc2c(c1Cl)C(=O)NCC2)C(F)(F)F | ir: 5 3 0 3 4 2 2 5 7 3 1 3 3 4 10 5 4 2 5 26 1 3 6 80 19 4 3 2 4 2 3 3 5 62 23 40 9 14 11 4 3 2 3 15 14 3 2 3 2 1 2 2 5 9 18 6 3 1 8 4 6 5 3 3 14 3 8 5 2 13 2 5 8 1 3 4 4 35 18 4 3 2 2 2 2 2 11 3 6 4 4 3 3 3 3 2 2 4 11 5 2 2 13 9 2 3 4 3 1 2 29 9 6 7 9 22 2 4 6 10 9 3 7 8 7 5 3 8 3 3 2 2 2 4 6 2 2 2 2 19 3 3 2 2 3 4 26 3 4 4 61 9 2 4 3 4 10 100 6 6 2 4 3 0 2 4 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 2 2 2 3 3 3 2 1 2 4 5 3 3 4 5 4 3 8 14 5 5 58 39 5 4 4 3 2 2 3 2 1 2 3 2 2 2 3 2 3 3 5 6 9 11 31 27 20 6 5 3 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 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; 1HNMR: 71 71 dt 1H J 9 88 | 69 69 m 2H | 49 48 qq 1H J 55 82 | 37 37 q 2H J 42 | 31 30 tdd 2H J 9 19 40 | 13 13 dq 3H J 36 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3Cl)c2cc1OC | ir: 1 2 1 2 2 1 1 1 2 1 1 1 2 2 1 1 3 1 2 1 1 1 0 1 1 1 1 1 1 1 1 2 3 2 3 5 3 6 4 4 3 4 2 2 2 1 1 1 1 3 9 4 13 100 31 6 10 8 3 2 3 2 1 2 2 2 3 9 7 10 3 2 3 7 3 1 1 1 1 1 1 1 1 1 5 2 1 1 1 2 1 1 1 1 1 1 0 3 3 1 1 2 1 1 2 2 1 1 1 2 4 1 1 1 1 1 1 3 2 1 1 1 1 1 2 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 1 2 2 5 4 5 6 4 6 3 7 48 8 4 8 0 9 2 4 22 3 1 8 2 1 1 1 1 1 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 3 2 3 12 19 14 6 2 1 1 2 1 0 1 1 1 0 1 1 0 0 1 2 2 1 2 2 2 16 22 7 3 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; 1HNMR: 86 86 d 1H J 49 | 79 79 m 4H | 77 77 m 3H | 77 76 s 1H | 74 73 m 2H | 70 70 d 1H J 89 | 70 69 d 1H J 48 | 39 39 s 3H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1cc(-c2ccc3[nH]nc(-c4cncc(O[C@@H]5CCCNC5)n4)c3c2)nc(NC2CC2)n1 | ir: 5 3 3 1 1 1 2 2 5 4 14 13 10 31 7 8 12 14 5 4 9 3 5 3 3 1 1 4 3 2 16 4 5 2 3 18 100 24 10 2 6 6 2 4 3 33 16 1 1 3 2 4 1 6 17 11 12 11 5 3 9 3 2 2 3 1 13 2 5 2 3 4 10 12 2 1 1 1 1 1 2 10 5 1 2 2 0 1 1 1 1 1 2 8 4 2 3 4 36 6 6 3 18 3 3 3 2 19 16 11 57 31 19 46 8 8 3 5 4 3 1 2 1 2 9 2 3 12 6 20 14 4 17 19 78 8 34 6 11 5 1 3 8 2 8 39 16 19 39 22 10 8 11 5 25 43 9 3 16 6 3 1 7 0 2 5 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 2 1 1 1 1 1 1 2 5 4 3 16 5 13 26 16 10 6 12 2 1 1 1 1 2 1 1 1 1 4 3 2 2 6 72 15 7 11 40 29 13 79 34 5 2 2 2 1 1 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 90 d 1H J 18 | 84 84 d 1H J 48 | 83 83 d 1H J 24 | 83 82 d 1H J 16 | 80 79 dd 1H J 24 99 | 78 77 d 1H J 97 | 74 73 d 1H J 48 | 60 60 d 1H J 64 | 47 46 dddd 1H J 18 35 45 61 | 34 32 m 2H | 31 30 dt 1H J 47 130 | 30 28 m 2H | 28 27 tt 1H J 39 49 | 21 20 dddd 1H J 35 56 92 134 | 19 18 m 2H | 17 16 m 1H | 10 9 m 2H | 8 7 dddd 2H J 8 54 79 89 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)OC | ir: 5 4 2 15 7 11 18 4 4 12 3 5 7 2 3 3 4 5 4 1 1 1 1 3 1 0 0 2 3 0 10 4 2 2 1 1 1 2 0 2 1 0 1 2 2 0 1 2 1 1 2 5 6 51 7 0 7 7 1 2 3 28 9 1 1 3 12 16 9 9 9 11 13 11 10 30 23 13 5 2 1 3 1 2 1 2 5 6 3 2 2 1 3 5 5 10 7 8 6 3 6 13 5 3 2 2 8 18 18 7 4 8 10 10 16 3 6 15 12 13 4 7 6 5 7 17 6 4 2 3 3 2 1 2 2 1 0 1 3 17 20 8 5 6 78 1 5 9 57 12 2 3 26 30 1 1 1 1 1 1 7 6 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 2 2 4 4 3 2 3 6 3 2 5 11 6 12 6 26 18 11 44 100 31 17 10 0 5 3 4 1 1 1 3 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 72 71 d 1H J 70 | 68 67 d 1H J 21 | 66 66 ddd 1H J 11 23 64 | 46 45 tq 1H J 15 53 | 38 37 s 3H | 24 23 d 3H J 9 | 21 20 dqd 1H J 53 79 133 | 18 17 dqd 1H J 53 79 132 | 11 10 td 3H J 15 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC(=O)C1CC1)c1cnccn1 | ir: 4 4 3 3 4 5 7 18 15 33 27 22 25 5 4 8 10 9 6 5 7 2 3 10 5 2 2 4 3 1 1 4 4 1 2 7 7 7 7 8 6 5 4 5 5 2 2 4 3 1 2 4 3 2 4 5 5 7 11 6 2 2 3 5 11 14 7 6 39 100 16 7 4 2 4 11 12 13 5 5 5 20 10 11 4 5 6 5 2 3 5 4 1 1 5 3 1 3 4 4 2 3 6 3 1 2 5 4 3 3 7 8 32 8 11 6 2 3 4 5 1 5 7 3 9 19 10 3 6 10 24 13 3 5 6 2 5 6 3 6 4 10 11 11 13 12 29 23 9 17 7 4 5 13 8 2 2 4 4 1 3 6 2 1 2 3 2 0 2 4 2 0 2 4 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 4 7 6 2 3 4 4 5 7 12 22 23 12 5 4 2 5 5 4 2 3 4 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 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 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 89 88 d 1H J 35 | 86 86 d 1H J 15 | 85 85 dd 1H J 14 36 | 42 41 s 2H | 23 22 p 1H J 59 | 12 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1 | ir: 1 1 2 2 3 3 6 5 2 1 2 2 1 5 4 1 0 4 5 6 4 3 1 0 2 3 3 2 3 7 11 5 12 29 31 18 18 18 15 5 3 0 20 43 10 10 5 1 1 4 2 2 16 19 5 2 6 17 35 50 11 14 12 22 29 5 10 12 38 46 16 4 13 6 3 2 3 5 5 4 7 3 1 2 2 2 1 2 7 4 3 4 6 8 1 54 11 3 3 3 26 30 8 11 22 2 5 5 20 29 24 15 1 17 32 20 29 67 17 12 6 6 5 16 5 2 4 2 5 4 5 8 7 7 20 20 9 24 5 5 4 8 20 24 7 26 2 7 7 7 2 5 6 2 1 1 1 4 34 13 3 2 9 27 5 1 1 1 1 2 7 5 14 12 3 2 1 0 1 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 2 4 2 3 2 1 2 2 5 7 10 7 3 3 3 4 9 17 17 12 17 16 30 49 79 100 72 23 25 12 5 5 6 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 1H | 82 81 d 1H J 42 | 77 76 m 2H | 75 74 m 3H | 68 67 m 2H | 39 39 s 3H | 26 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)O[C@H]2Cc3ccccc3[C@@H](C3CCCCC3)C2)cc1 | ir: 53 26 7 9 9 11 9 10 8 37 20 9 21 8 9 8 7 4 4 2 3 2 4 5 9 25 1 2 1 0 2 6 3 0 3 3 2 0 3 6 10 10 100 28 10 13 5 3 6 6 4 2 5 21 1 4 4 2 2 1 2 2 3 4 17 25 15 11 7 9 7 3 3 5 4 3 10 4 3 4 3 13 6 7 56 19 9 7 56 26 25 5 6 41 39 8 3 6 2 3 4 2 2 1 3 4 5 5 2 8 5 8 11 10 3 5 3 6 9 11 18 8 12 13 23 19 14 6 7 4 4 3 2 2 3 2 2 3 20 6 9 2 3 8 9 6 14 30 7 12 7 4 5 3 2 1 2 1 1 2 11 5 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 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 2 2 2 3 2 4 9 6 4 4 4 4 6 6 11 17 7 41 81 68 20 8 3 5 2 2 1 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; 1HNMR: 77 77 m 2H | 75 74 dq 2H J 8 83 | 72 71 m 4H | 49 48 m 1H | 32 31 ddd 1H J 8 50 143 | 30 29 ddd 1H J 9 77 143 | 25 24 m 1H | 24 24 d 3H J 10 | 23 22 dt 1H J 57 130 | 21 20 dt 1H J 84 132 | 19 18 dp 1H J 57 92 | 16 13 m 9H | 13 12 ddt 2H J 58 84 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNc1cc(OCc2ccccc2)ccc1N | ir: 6 15 11 23 43 14 7 14 11 16 35 19 41 18 10 5 3 2 5 7 7 5 2 2 2 1 2 2 2 4 4 1 2 1 2 4 7 3 8 21 18 29 4 3 2 2 2 2 1 1 1 2 3 26 39 19 3 2 2 3 2 1 2 2 1 11 21 11 10 13 5 6 3 5 6 9 6 10 1 1 1 1 0 0 1 1 1 1 9 8 4 1 2 0 1 1 2 8 2 1 1 1 1 1 2 9 2 1 2 1 0 0 0 0 0 1 1 1 1 4 6 23 28 8 19 8 2 1 1 1 2 1 5 10 25 31 13 4 2 1 1 1 14 20 2 11 7 3 1 0 2 4 18 39 12 11 3 31 44 3 1 0 0 1 1 1 1 0 1 0 0 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 3 9 14 42 100 45 8 2 1 2 1 0 0 2 1 1 1 2 2 2 2 4 11 45 3 2 3 15 61 21 17 23 12 14 59 76 4 1 2 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 73 73 m 1H | 68 67 d 1H J 89 | 67 66 dd 1H J 22 88 | 63 62 d 1H J 21 | 61 61 q 1H J 51 | 51 50 t 2H J 9 | 38 38 s 2H | 30 29 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-n2nc(Br)c3c2C(=O)N(c2ccc(-n4ccccc4=O)cc2)CC3)cc1 | ir: 1 2 2 2 1 2 3 4 2 2 3 3 3 4 3 4 2 3 2 5 7 6 3 2 2 3 2 3 1 2 2 1 1 2 2 2 2 5 2 2 2 2 2 1 2 4 1 1 3 4 3 9 53 67 77 41 20 6 5 3 2 3 4 2 2 1 4 3 3 5 3 2 2 5 50 10 5 4 3 16 2 2 2 7 9 3 5 2 7 2 2 2 2 2 1 1 2 2 2 3 6 7 2 1 1 2 7 1 2 2 3 6 9 10 7 5 3 3 5 5 3 2 3 4 5 14 14 7 6 10 3 2 2 1 1 2 6 3 4 3 3 2 22 9 3 3 3 5 8 58 19 11 33 7 10 8 3 1 1 2 1 1 4 2 2 1 1 2 22 0 1 3 1 3 3 33 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 2 1 1 1 2 1 1 2 2 2 2 4 3 2 3 3 4 2 5 5 4 19 13 22 52 100 37 25 11 6 5 3 3 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 77 m 3H | 75 75 m 2H | 74 73 m 2H | 72 72 ddd 1H J 13 75 90 | 71 71 m 2H | 64 63 td 1H J 8 74 | 62 61 dd 1H J 7 92 | 42 42 t 2H J 50 | 38 38 s 2H | 34 32 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 | ir: 1 1 1 1 0 1 1 2 1 1 3 2 1 1 1 1 0 1 1 1 1 3 1 1 2 1 2 4 9 3 2 2 2 3 2 0 0 3 9 13 17 1 2 9 4 2 1 1 1 1 1 1 1 2 3 5 27 10 2 4 2 1 1 4 1 1 1 2 9 3 1 0 1 1 1 1 2 3 11 2 1 1 0 1 1 1 1 4 4 1 1 1 1 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 1 0 2 38 2 1 4 6 5 2 1 1 2 10 10 1 1 0 1 1 1 1 5 1 1 1 1 37 1 4 5 4 3 0 3 15 14 6 29 4 5 2 0 0 1 1 2 1 1 2 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 2 2 1 1 2 3 3 28 100 26 6 2 2 2 1 1 1 1 1 1 0 1 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 78 78 m 2H | 74 73 m 2H | 71 71 m 1H | 71 71 s 1H | 71 71 s 1H | 70 70 m 2H | 69 69 m 2H | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)O[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O | ir: 7 7 7 7 7 8 7 6 6 6 7 10 7 9 7 7 9 8 7 11 7 9 7 8 7 8 7 7 8 12 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 6 5 5 5 5 5 5 5 6 6 5 6 6 7 6 7 7 13 12 9 7 14 12 8 6 9 8 8 11 7 6 8 9 8 6 5 5 5 5 5 5 5 5 6 6 6 5 7 6 11 14 21 16 11 11 13 9 9 7 6 7 9 7 5 6 6 6 6 7 7 10 9 20 51 18 11 13 14 14 11 6 6 6 5 5 6 5 5 6 6 4 4 7 9 0 100 3 3 9 7 3 4 7 6 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 6 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 7 7 6 6 7 6 6 8 10 7 8 7 10 9 14 17 11 9 6 6 6 8 7 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 60 59 m 1H | 52 51 m 3H | 41 40 m 1H | 39 38 dd 1H J 52 109 | 36 36 dd 1H J 52 109 | 21 21 s 6H | 21 20 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1C[C@@H]2C[C@H]1CN2 | ir: 1 9 16 10 5 10 14 8 3 9 14 7 6 10 17 8 5 20 15 19 6 17 39 42 22 14 32 8 23 29 21 13 8 13 13 4 6 15 12 8 10 23 14 13 68 24 58 13 11 17 10 0 8 31 36 4 100 44 31 97 18 22 32 19 16 12 14 18 47 64 20 10 30 49 24 8 11 12 8 6 10 12 6 6 12 16 13 15 13 11 5 7 16 20 24 7 15 12 6 8 14 13 12 32 36 61 85 44 47 35 39 22 22 31 56 63 47 33 12 12 21 22 19 16 19 12 8 14 14 9 5 25 45 42 23 14 17 9 6 11 13 8 6 13 14 6 92 31 47 13 7 12 10 6 7 12 10 5 8 12 9 4 7 12 9 4 8 12 9 4 8 13 8 4 9 13 8 4 9 12 8 4 9 12 7 5 9 12 7 5 10 11 7 5 10 11 6 6 10 11 6 6 11 10 6 6 11 10 5 7 11 9 5 7 11 10 5 8 12 9 5 8 12 8 4 8 12 8 4 8 12 8 4 9 12 8 5 9 12 7 5 9 11 7 5 9 11 7 6 10 11 7 6 10 10 6 6 10 10 6 7 10 10 6 7 12 10 7 10 14 14 7 9 12 10 6 11 14 12 8 15 23 15 10 26 40 23 8 9 11 8 6 9 10 8 7 9 10 8 7 9 9 8 9 11 3 42 60 61 23 4 3 12 12 5 5 11 11 5 6 11 10 5 6 12 10 5 7 12 9 5 7 12 9 4 8 12 9 4 8 12 8 4 8 12 8 4 9 12 8 5 9 12 7 5 9 11 7 5 9 11 7 6 10 11 7 6 10 10 6 6 10 10 6 6 10 10 6 7 11 9 6 7 11 9 5 7 11 9 5 8 11 9 5 8 11 8 5 8 12; 1HNMR: 41 40 q 1H J 24 | 37 37 m 1H | 35 35 m 2H | 31 30 dd 1H J 21 115 | 29 28 dt 1H J 22 118 | 21 21 s 2H | 20 20 m 1H | 19 19 dt 1H J 22 53 | 18 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSCc1cccc2c(C(c3ccc(F)cc3Cl)C3CC3)c[nH]c12 | ir: 2 1 0 1 1 2 1 1 3 6 1 2 3 2 7 4 4 10 2 3 2 1 3 5 3 35 12 2 4 0 1 3 3 5 1 3 6 4 8 15 28 8 10 6 9 5 2 7 16 19 5 1 4 27 55 8 9 1 2 1 1 1 7 0 2 6 25 17 4 1 2 3 4 0 1 1 1 0 2 1 1 1 2 2 2 8 7 5 2 3 3 2 1 6 3 10 4 2 3 12 8 7 9 25 9 3 2 2 0 1 2 5 1 3 4 5 3 6 5 3 4 3 8 5 1 1 5 10 3 2 2 1 1 12 5 1 1 2 2 3 4 35 63 61 6 2 2 10 8 54 15 5 38 43 5 2 2 8 6 5 13 2 1 1 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 1 1 1 1 1 1 1 2 1 2 3 2 1 2 3 9 9 11 9 2 27 100 35 23 22 20 5 3 2 2 1 1 1 1 1 1 0 1 1 1 3 2 2 8 10 87 54 60 25 6 5 1 2 3 3 3 3 1 0 0 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 70 | 78 77 dd 1H J 15 78 | 73 72 dd 1H J 21 121 | 72 72 m 2H | 72 71 dq 1H J 10 71 | 71 71 dt 1H J 6 69 | 71 70 ddd 1H J 22 82 102 | 40 40 d 2H J 7 | 38 37 m 1H | 21 21 s 2H | 17 16 dp 1H J 58 72 | 14 14 m 2H | 12 11 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O | ir: 1 4 4 7 11 5 4 4 5 6 6 3 4 4 4 5 5 4 4 3 4 12 9 9 6 12 13 25 10 8 7 4 3 4 4 3 2 3 3 2 7 5 5 5 2 4 3 2 4 5 4 3 5 6 4 3 4 5 5 2 4 4 3 7 10 6 4 6 6 25 40 30 26 11 8 7 4 8 5 3 3 4 6 5 3 6 6 3 5 24 13 7 4 4 5 10 28 11 6 8 6 4 4 7 21 30 20 15 8 7 8 11 11 8 11 8 19 9 16 17 20 11 10 20 29 61 84 9 1 6 4 5 4 4 5 7 5 9 12 5 21 14 15 43 100 44 31 8 3 6 5 2 2 6 8 78 7 0 2 5 4 2 2 3 3 2 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 4 2 4 7 13 18 10 6 4 15 20 10 10 21 26 42 21 12 4 6 7 5 4 4 6 4 5 4 3 2 3 3 2 3 3 3 4 4 38 33 12 7 15 20 51 27 5 4 3 3 2 2 3 2 3 2 2 2 2 2 2 4 3 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; 1HNMR: 85 84 dt 1H J 9 62 | 73 72 q 1H J 64 | 58 57 m 1H | 51 50 ddt 1H J 13 25 163 | 50 50 m 1H | 48 48 m 1H | 48 47 m 1H | 40 38 m 2H | 30 30 m 1H | 22 21 m 2H | 21 20 m 1H | 20 17 m 3H | 17 16 dtd 1H J 72 83 134 | 16 15 dtdd 1H J 9 49 88 137 | 15 14 m 1H | 14 13 m 1H | 13 13 m 2H | 13 12 m 4H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(C)cc(C(=O)O)c1 | ir: 5 4 5 3 1 2 2 1 2 1 1 5 5 2 6 14 20 8 9 6 25 60 100 12 2 1 2 3 1 3 12 14 4 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 1 1 0 1 1 1 1 2 3 1 1 1 1 4 3 2 1 1 2 2 4 2 2 3 3 4 4 11 28 30 4 3 2 2 3 2 2 5 4 7 3 1 0 1 1 1 1 2 2 1 3 1 1 0 0 1 1 0 1 1 1 0 1 20 13 13 1 2 1 1 1 1 1 1 1 2 2 3 8 7 3 2 0 0 1 1 0 0 1 0 1 1 0 1 4 5 41 27 33 0 2 1 0 0 2 1 0 0 1 0 0 0 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 1 2 1 1 2 6 11 21 12 5 2 2 1 1 1 1 13 16 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 t 1H J 22 | 79 79 m 2H | 39 39 s 3H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1 | ir: 2 7 6 3 6 4 2 3 3 3 14 7 6 7 3 3 2 2 3 4 7 3 9 21 6 2 1 1 2 0 1 1 2 4 4 6 3 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 2 3 7 12 31 21 5 4 3 3 2 1 1 1 1 1 1 7 4 4 1 3 2 2 0 3 4 1 1 0 1 1 1 3 2 1 2 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 3 1 6 2 3 19 9 3 3 1 3 7 4 9 7 8 10 6 14 14 8 6 6 6 6 5 3 6 10 7 5 1 2 6 24 22 4 1 1 1 1 12 21 13 100 9 2 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 1 1 3 2 1 2 2 2 3 2 1 1 1 2 3 19 35 4 11 30 7 5 2 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 70 69 m 2H | 45 44 p 1H J 45 | 37 36 ddd 2H J 59 86 124 | 34 33 ddd 2H J 59 86 124 | 26 26 s 3H | 23 22 dddd 2H J 45 59 86 131 | 21 20 dddd 2H J 46 60 86 131 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1c(-c2ccc(Nc3ccc(OC)cc3)nc2)nc2cccc(F)c21 | ir: 5 5 3 4 4 6 5 2 5 6 7 4 4 6 7 4 3 7 6 10 12 24 13 16 8 6 4 9 6 3 12 3 6 7 2 9 17 32 16 14 11 6 3 3 3 2 6 59 23 8 5 1 11 16 58 69 32 10 8 9 5 4 7 8 4 1 2 1 6 11 6 5 6 2 2 3 3 25 2 1 2 3 2 1 1 3 4 4 8 6 3 5 5 3 6 14 4 3 1 0 2 1 2 4 38 5 3 6 6 13 15 6 6 4 1 2 3 5 5 3 6 17 5 7 8 4 5 2 2 7 5 3 6 5 4 9 7 4 37 39 5 4 10 47 12 4 2 3 7 14 48 47 21 20 13 5 5 8 3 29 4 16 100 21 8 4 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 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 1 0 1 1 1 0 1 1 1 1 2 1 1 2 3 2 1 3 5 4 6 8 12 51 40 34 36 13 3 2 4 3 1 2 2 1 1 2 2 2 1 1 1 2 2 2 6 13 25 29 67 45 23 5 3 1 2 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 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; 1HNMR: 91 91 s 1H | 87 87 d 1H J 19 | 82 81 dd 1H J 19 80 | 77 76 dd 1H J 12 65 | 75 74 ddd 1H J 51 65 75 | 73 73 m 2H | 73 72 ddd 1H J 11 75 101 | 70 69 m 2H | 69 69 d 1H J 79 | 42 42 t 2H J 47 | 38 38 s 2H | 19 18 qt 2H J 47 71 | 10 9 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(OC(F)F)ccc(Br)c1OCC(=O)O | ir: 1 2 3 7 7 2 2 4 4 5 9 9 9 18 16 57 19 29 3 32 100 54 7 8 8 8 7 1 1 3 2 1 0 2 1 1 1 2 1 1 1 2 2 1 3 3 4 1 2 1 5 4 7 9 17 3 4 3 2 2 9 19 3 4 7 5 8 2 1 1 5 3 7 7 15 9 21 31 42 30 23 11 7 12 19 9 10 1 2 2 0 1 1 1 2 2 3 2 3 5 4 3 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 3 4 10 5 1 2 2 1 2 5 2 2 1 2 1 1 1 1 2 1 2 5 13 6 9 35 18 10 5 3 1 1 1 1 5 0 0 1 1 0 2 3 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 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 1 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 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 3 3 4 7 6 9 14 14 2 1 1 0 2 3 5 22 19 12 3 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 73 d 1H J 90 | 69 68 d 1H J 88 | 67 66 s 0H | 46 46 s 2H | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCSc1c[nH]nc1C1CN2CCC1CC2 | ir: 7 10 2 4 1 1 3 1 1 1 0 1 1 0 0 1 1 2 4 2 3 1 1 1 1 0 0 1 2 1 0 1 1 0 0 1 1 1 1 1 2 0 5 5 3 3 100 30 3 1 1 3 1 1 1 1 2 0 1 2 1 2 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 2 2 2 11 5 1 1 0 1 1 1 1 1 1 1 0 1 1 2 8 8 15 9 5 35 9 11 8 4 4 3 8 4 5 10 4 9 5 4 1 3 6 2 1 1 1 0 2 4 4 4 2 1 1 0 1 1 2 1 3 26 6 13 4 3 1 1 1 1 1 1 54 8 4 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 2 3 4 2 2 2 2 2 2 2 6 9 1 2 2 2 20 21 4 2 6 3 1 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 45 83 5 1 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 2 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 91 90 d 1H J 35 | 75 74 d 1H J 35 | 34 33 dt 1H J 31 65 | 31 31 dd 1H J 32 125 | 31 30 t 2H J 59 | 30 29 ddd 2H J 45 71 116 | 29 28 m 3H | 24 23 dp 1H J 48 66 | 20 19 ddt 2H J 46 71 120 | 17 16 m 4H | 14 13 m 4H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cc(OCC(F)(F)F)c(C2CC2)cn1 | ir: 7 16 6 4 4 4 2 4 9 10 8 13 21 12 50 17 25 11 6 3 6 2 3 2 3 5 4 7 4 2 3 4 5 8 48 12 7 10 23 19 41 24 10 11 3 7 5 1 3 4 3 4 2 4 1 1 3 12 9 5 16 15 8 1 20 33 64 27 50 100 14 21 6 1 3 5 2 0 3 3 27 6 3 5 17 22 5 6 7 8 14 13 7 7 6 7 11 9 11 4 8 23 7 8 17 10 15 9 4 20 6 3 3 2 3 2 3 4 6 11 16 15 3 5 5 3 13 18 16 5 0 3 3 5 15 51 17 4 4 9 14 84 30 6 0 8 6 7 5 19 8 5 5 9 7 2 1 4 26 67 15 19 28 12 4 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 6 4 4 3 5 24 12 14 9 22 43 49 32 14 41 14 13 5 3 3 2 1 2 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; 1HNMR: 83 82 m 1H | 71 70 s 1H | 48 47 q 2H J 130 | 30 29 m 1H | 10 8 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4ccc(F)cc4F)c(Br)cc23)CC1 | ir: 5 2 4 6 6 12 12 4 3 5 12 4 7 7 6 5 6 3 2 5 13 9 2 2 2 2 3 2 5 1 1 3 4 4 3 3 2 26 2 1 4 4 1 1 1 1 1 1 2 2 2 3 100 12 17 5 4 4 3 2 1 1 2 4 2 1 3 25 7 9 8 1 1 1 1 0 1 0 0 0 1 5 5 4 5 2 9 3 2 2 4 2 1 2 2 2 4 4 8 11 10 6 3 3 2 2 0 1 2 2 1 10 15 10 1 1 3 3 4 10 11 10 12 4 8 9 8 4 3 4 5 4 4 5 4 6 4 5 10 3 7 25 16 12 9 1 3 28 8 5 9 12 9 30 1 2 1 6 10 2 2 3 1 1 1 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 1 1 2 2 0 2 1 2 2 2 1 7 4 25 8 14 9 13 8 3 2 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 | 80 79 s 1H | 77 76 dt 1H J 51 80 | 72 70 m 2H | 39 38 m 4H | 37 36 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(O)CN1CCC(COc2ccc(Br)cc2)CC1 | ir: 8 14 10 15 9 20 22 13 15 4 14 12 6 7 4 4 4 5 3 2 4 3 5 4 3 2 5 6 3 4 3 5 4 4 5 4 5 4 3 4 6 4 4 3 4 2 5 4 6 4 5 4 13 23 37 22 12 9 5 8 10 11 6 11 5 17 9 19 27 27 9 7 5 5 6 6 8 7 4 3 8 25 31 31 18 63 92 98 51 40 22 10 5 5 8 5 2 4 7 11 2 14 23 7 3 4 7 10 11 8 21 10 9 6 10 5 12 6 5 7 3 6 5 5 2 3 5 3 7 4 4 3 6 6 13 2 2 3 3 2 2 2 2 2 3 3 100 5 3 4 6 7 9 4 2 0 1 3 2 0 5 4 2 1 1 3 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 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 3 2 1 2 4 3 6 10 5 6 3 5 7 5 4 7 8 35 12 23 17 14 12 9 4 14 6 9 26 42 13 4 4 3 2 3 3 2 2 3 2 2 1 2 2 2 2 2 2 1 2 2 2 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 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 74 73 m 2H | 69 68 m 2H | 40 40 d 2H J 51 | 39 38 tdt 1H J 49 57 68 | 30 29 ddd 2H J 53 80 121 | 29 28 m 3H | 28 28 dd 1H J 49 119 | 26 26 dd 1H J 49 119 | 21 20 m 1H | 19 18 dddd 2H J 53 59 79 124 | 17 16 m 3H | 15 13 m 3H | 10 9 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CCOc1cc(C(C#N)c2ccccc2)ncn1 | ir: 2 2 2 2 2 5 4 4 4 2 3 3 6 10 6 2 3 2 3 4 3 2 2 2 2 2 2 2 3 4 6 7 4 8 5 13 17 15 12 8 6 12 4 4 5 2 2 2 4 2 2 2 2 2 2 2 2 3 7 4 2 2 3 4 28 25 11 6 5 9 11 5 6 3 3 3 2 5 8 3 2 2 2 2 2 4 4 4 9 8 10 4 4 2 3 2 2 4 3 2 2 4 3 2 2 2 3 2 2 3 5 5 3 2 3 2 2 2 2 2 2 2 4 3 2 3 3 2 2 2 3 2 2 3 4 9 2 3 4 0 2 100 16 9 6 3 3 4 2 2 2 3 3 2 2 2 3 3 25 25 3 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 3 3 4 6 5 23 15 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 86 86 d 1H J 15 | 74 74 m 2H | 74 73 m 2H | 73 72 m 1H | 65 65 d 1H J 15 | 54 53 q 1H J 9 | 49 49 q 2H J 26 | 19 18 t 3H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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