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O=Cc1cccn1-c1ccc2ccc3[nH]c(=O)c(=O)[nH]c3c2c1 | ir: 3 5 9 4 2 3 4 3 3 4 4 3 4 5 6 4 3 4 3 3 3 3 3 3 3 3 3 3 4 7 4 5 4 3 8 85 99 17 7 0 2 6 4 5 33 9 5 2 3 5 4 2 4 6 5 2 3 7 12 8 7 4 5 14 5 5 3 2 4 12 39 7 4 4 13 12 4 4 3 3 5 4 7 36 4 5 4 5 5 5 3 3 4 6 5 3 4 3 2 3 8 6 2 4 9 10 6 3 19 11 3 5 5 4 3 4 5 4 2 3 4 3 3 5 4 3 6 4 5 7 3 3 3 3 2 3 3 3 3 5 5 6 12 12 5 17 4 6 8 12 24 7 5 22 18 25 39 23 12 15 9 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 7 2 3 3 3 2 3 3 3 3 3 4 3 3 4 6 16 20 28 18 19 12 9 6 5 4 10 100 89 17 5 4 4 3 4 4 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3; 1HNMR: 99 99 s 1H | 85 85 s 1H | 80 80 d 1H J 22 | 79 78 m 3H | 76 76 m 1H | 75 75 dd 1H J 20 68 | 74 73 dd 1H J 17 65 | 69 68 dd 1H J 46 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCC12CCC(=O)C=C1c1ccc(O)cc1CC2 | ir: 1 1 1 1 2 10 2 2 1 1 5 1 4 4 1 2 4 3 4 1 2 1 1 4 2 0 0 3 1 1 1 1 1 0 0 1 1 0 1 1 1 1 3 1 2 0 1 1 1 0 1 1 1 5 32 18 2 1 1 4 1 1 1 1 2 1 1 2 2 10 1 1 1 1 1 18 6 2 8 98 39 4 4 32 6 5 2 3 2 2 2 5 4 2 2 1 0 1 1 2 1 1 2 3 2 1 4 2 2 3 3 1 1 7 6 3 2 2 3 7 9 3 2 3 2 3 1 2 2 2 2 2 2 1 1 4 18 10 2 1 0 1 1 2 27 2 1 0 0 1 39 40 3 9 2 0 1 1 1 12 7 2 2 66 4 0 1 0 0 1 0 1 1 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 1 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 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 2 3 4 4 1 2 1 2 2 3 7 21 29 29 100 13 3 1 0 2 3 6 65 4 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 75 74 d 1H J 85 | 70 70 s 1H | 68 67 dd 1H J 22 86 | 67 66 dt 1H J 9 19 | 64 64 t 1H J 9 | 28 27 dddd 1H J 8 53 79 148 | 27 26 m 2H | 25 25 dddd 1H J 9 57 83 147 | 21 20 ddd 1H J 56 83 128 | 20 19 ddd 1H J 53 81 131 | 19 18 ddd 1H J 57 82 128 | 17 16 m 2H | 15 14 m 2H | 14 12 m 3H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@H](N)c1ccc(OC)cc1 | ir: 0 0 0 1 0 0 0 0 0 0 0 0 1 2 4 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 1 1 0 0 0 3 5 1 0 0 2 1 1 1 1 4 3 14 9 3 2 1 2 12 6 5 9 5 1 1 1 1 9 5 3 2 5 6 4 4 35 16 11 4 2 1 1 0 0 1 1 1 2 1 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 1 1 2 2 1 2 2 2 1 2 1 3 3 4 3 2 1 9 11 39 23 9 3 2 1 1 1 1 1 0 0 0 1 1 2 5 1 2 1 1 2 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 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 0 0 1 1 1 1 1 1 1 3 4 8 9 1 2 1 1 0 0 1 0 1 2 4 5 10 19 5 4 1 2 6 8 49 100 2 4 2 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 0 0 0 0 0 0; 1HNMR: 72 72 m 2H | 69 68 m 2H | 40 39 m 1H | 38 38 s 2H | 21 21 d 2H J 64 | 20 19 dqd 1H J 44 69 138 | 17 16 dqd 1H J 44 69 139 | 10 9 td 3H J 15 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(N2CCN(C(=O)c3ccc(N4C(=O)N(C)C(=O)C4C)cc3F)CC2)c(C)c1 | ir: 43 13 11 4 9 6 6 8 4 4 4 4 3 4 3 3 3 5 6 3 5 14 18 4 3 2 3 2 2 4 2 9 8 5 14 33 11 56 36 44 24 100 61 40 6 2 4 4 4 1 2 4 4 1 14 12 11 8 5 8 9 5 12 20 11 9 27 12 6 19 7 9 9 5 4 4 3 1 6 13 5 4 12 17 16 7 8 27 18 20 6 4 3 3 8 11 1 11 9 6 6 5 8 7 8 13 26 14 9 5 16 10 8 3 5 5 8 17 12 37 29 21 13 20 28 20 44 15 6 17 18 8 7 7 6 11 22 6 11 16 2 7 10 3 6 14 9 60 10 24 12 7 10 14 20 47 18 25 4 1 15 7 12 1 2 3 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 2 4 3 3 2 3 4 5 4 5 7 6 8 12 6 16 12 17 35 52 37 8 7 3 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 q 1H J 9 | 77 76 dd 1H J 51 82 | 75 74 m 2H | 71 71 m 1H | 47 47 q 1H J 63 | 37 37 m 4H | 37 36 m 4H | 34 34 s 2H | 24 23 d 3H J 8 | 22 21 s 2H | 14 14 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(CO)c(=O)c2ccc(C(F)(F)F)cc21 | ir: 2 12 7 7 2 6 5 5 2 4 5 2 0 3 4 2 1 3 3 2 1 3 4 2 1 3 4 1 4 6 8 8 5 4 5 1 1 3 3 0 2 5 8 25 38 7 4 0 2 5 4 3 4 8 10 13 8 6 3 2 6 6 6 3 5 5 8 8 5 8 3 1 3 3 1 1 4 8 4 1 4 4 3 5 4 9 16 14 25 42 38 43 6 7 5 10 9 9 14 28 11 20 13 2 4 4 3 4 4 3 2 20 44 5 4 7 10 3 1 2 3 2 2 3 4 2 3 7 9 12 7 5 7 15 100 15 4 2 1 3 4 11 9 3 2 2 2 4 6 3 2 8 16 7 3 5 4 1 2 5 6 4 3 4 5 4 2 3 2 0 2 3 1 0 1 3 1 0 2 3 1 0 2 2 1 0 2 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 0 1 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 1 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 0 1 3 2 0 1 3 2 2 1 4 3 2 7 13 22 19 23 9 18 7 5 14 21 24 9 4 5 2 2 2 2 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 82 81 h 1H J 12 | 81 80 d 1H J 114 | 77 77 m 1H | 73 72 dq 1H J 10 20 | 45 45 dd 2H J 13 62 | 39 38 t 1H J 61 | 38 37 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(C)(C)c1nc2ccc(Cl)nn2c1Cl | ir: 4 1 1 3 3 15 0 4 2 7 14 18 4 3 4 3 2 1 2 3 7 21 18 5 2 1 1 2 1 1 4 1 1 1 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 2 4 14 39 100 6 2 2 1 3 4 4 1 1 1 3 9 2 3 2 2 1 1 1 1 1 1 2 19 75 0 4 4 11 1 2 6 4 6 1 1 1 1 2 1 0 1 1 1 1 2 3 1 1 1 0 8 2 5 3 1 9 7 5 11 19 37 5 2 1 3 2 4 27 11 14 2 19 9 2 1 1 0 1 46 25 3 4 5 30 26 63 14 43 14 4 2 2 2 1 0 1 1 1 8 3 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 2 4 4 2 1 1 1 1 1 2 3 1 3 3 11 50 20 8 1 10 29 47 6 3 3 2 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 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; 1HNMR: 76 75 d 1H J 90 | 75 75 d 1H J 88 | 42 42 q 2H J 61 | 16 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. |
CC(C)(C)OC(=O)N[C@H]1CN(C(=O)NS(C)(=O)=O)C1=O | ir: 7 4 2 21 7 3 2 4 8 7 7 2 3 3 3 2 2 4 5 16 9 3 15 12 9 8 6 6 6 7 21 14 8 7 6 3 6 21 7 7 3 3 6 6 5 5 2 1 5 5 4 1 1 3 3 2 2 4 4 2 2 3 4 1 1 2 2 2 3 12 3 2 4 4 1 1 2 2 1 0 2 5 2 1 3 4 1 28 5 4 3 3 2 2 1 2 4 5 10 7 9 4 4 4 12 5 2 2 2 1 5 3 3 1 1 1 2 2 3 5 5 6 3 3 4 2 0 2 6 22 17 7 5 5 7 24 17 15 4 6 3 2 0 5 14 86 7 4 12 100 77 3 1 4 3 1 1 3 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 1 1 2 1 1 1 1 2 3 6 3 4 8 14 2 4 3 2 1 1 2 1 1 1 2 1 1 1 2 2 2 2 3 2 3 2 2 2 4 2 32 69 9 3 2 3 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 84 83 s 1H | 53 52 d 1H J 84 | 48 47 dt 1H J 48 82 | 42 42 dd 1H J 47 116 | 41 40 dd 1H J 49 115 | 32 32 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(S(=O)(=O)OC[C@@H]2NC(=O)[C@@H]2NC(=O)COc2ccccc2)cc1 | ir: 0 7 11 8 7 2 2 2 4 31 21 18 11 1 15 14 7 5 1 4 2 1 4 6 13 4 4 4 6 8 10 10 10 8 4 11 22 17 22 31 18 48 29 16 8 3 16 3 5 7 8 5 13 30 4 1 5 2 5 8 2 2 1 2 7 20 12 9 8 9 4 5 3 15 3 3 1 4 6 2 10 45 4 2 22 4 1 4 9 6 21 4 3 10 23 4 2 4 6 4 3 1 0 0 1 1 1 2 4 2 2 1 3 4 6 4 5 5 2 9 2 3 12 4 5 21 11 6 5 12 6 23 52 9 5 32 6 3 2 1 1 2 7 21 12 12 7 33 28 41 16 23 15 39 28 2 2 1 1 2 10 3 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 3 7 2 5 4 5 14 40 19 37 17 5 2 2 2 1 1 1 1 1 0 1 1 1 1 1 2 1 3 5 21 28 100 59 19 6 5 5 1 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 76 m 2H | 75 74 m 2H | 73 73 m 2H | 71 70 d 1H J 80 | 70 69 m 3H | 59 58 d 1H J 68 | 48 47 ddt 1H J 9 64 82 | 46 45 d 2H J 38 | 44 43 ddd 1H J 9 51 130 | 42 41 tt 1H J 50 66 | 41 40 ddd 1H J 10 50 130 | 24 24 d 3H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Oc1cccc2c1[C@H]1CCCN[C@H]1CC2 | ir: 0 1 1 0 0 1 1 1 0 1 1 1 1 4 2 1 1 1 2 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 0 1 1 0 0 0 1 1 7 4 7 23 3 3 4 3 2 2 0 1 2 5 15 2 2 5 2 0 0 1 1 1 3 2 1 0 0 1 5 2 1 0 0 3 0 2 4 14 6 5 12 10 3 0 0 1 4 2 2 1 0 1 0 0 0 1 1 1 1 0 1 1 12 13 3 2 5 7 1 2 3 6 11 3 2 1 1 1 1 3 3 3 3 2 2 2 1 1 0 0 0 1 0 1 4 13 4 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 6 2 3 12 3 1 1 1 2 2 5 100 12 19 4 1 1 1 0 0 1 2 7 14 1 1 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 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; 1HNMR: 71 71 dd 1H J 80 90 | 68 68 dq 1H J 9 81 | 67 67 dd 1H J 12 89 | 61 61 s 1H | 30 28 m 5H | 28 27 m 1H | 24 23 dt 1H J 37 71 | 21 20 m 2H | 19 17 m 3H | 17 16 dddt 1H J 28 57 84 138 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1nn(C)c2c(=O)n(CCCc3cccc(OC(C)(CC)C(=O)OCC)c3)c(C)nc12 | ir: 3 4 10 5 8 16 3 8 13 9 6 9 5 18 10 5 3 3 12 10 8 3 3 7 3 9 7 7 5 3 3 16 14 3 5 7 7 6 4 5 6 5 2 4 6 11 10 39 58 40 14 9 7 3 3 5 6 0 2 3 3 0 3 7 7 8 6 11 11 24 14 5 7 7 8 4 1 2 6 4 3 4 16 13 5 1 3 4 7 6 3 13 20 6 1 4 2 2 5 5 3 6 6 4 3 3 1 4 7 3 6 17 10 7 11 11 22 16 25 23 4 13 13 3 8 8 3 8 15 14 10 6 3 5 8 9 8 14 20 15 27 18 8 12 41 92 14 4 6 1 1 6 18 42 4 7 5 3 1 3 12 10 2 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 12 4 3 5 9 6 8 3 3 4 3 16 16 31 31 23 22 100 48 17 5 5 2 3 2 2 2 1 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 72 72 t 1H J 75 | 69 68 m 2H | 68 67 tt 1H J 9 21 | 43 42 m 2H | 42 42 s 3H | 39 39 t 2H J 58 | 30 29 t 2H J 54 | 28 27 s 2H | 27 26 tt 2H J 9 84 | 22 21 dq 1H J 83 143 | 20 18 m 6H | 15 14 s 2H | 13 12 t 3H J 60 | 10 9 td 6H J 60 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CC(=O)CC(F)(F)F | ir: 6 4 21 13 18 33 64 29 15 7 7 11 27 23 9 4 4 3 3 5 37 15 8 4 3 3 2 3 3 4 9 4 3 3 3 3 3 3 3 2 4 2 3 4 7 8 12 6 9 14 9 7 6 4 6 9 4 3 3 4 3 1 14 29 10 2 3 2 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 4 4 7 23 6 10 7 8 6 5 7 10 12 8 6 8 25 61 40 17 20 31 32 13 9 6 4 2 6 5 4 3 5 5 8 0 16 90 62 14 9 11 5 15 52 65 95 49 13 8 7 12 4 5 15 7 4 16 94 72 100 82 14 10 7 6 5 4 3 2 3 4 3 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 3 2 2 2 2 2 2 2 2 3 2 2 3 3 2 2 3 2 2 2 3 3 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 2 3 4 3 3 3 3 3 3 2 3 3 3 5 5 4 10 8 34 53 11 6 8 5 6 9 44 67 58 7 9 3 4 3 3 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 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; 1HNMR: 37 37 s 3H | 35 35 s 2H | 32 31 q 2H J 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cccc(-n2nnn(C)c2=O)c1CBr | ir: 4 3 3 4 1 2 4 1 1 2 3 2 2 19 25 10 4 5 4 2 3 9 3 1 1 2 3 1 1 7 11 7 4 7 12 6 100 16 5 2 2 7 5 4 11 7 12 14 72 86 7 0 2 3 2 0 2 5 5 2 3 7 2 0 2 3 2 1 3 3 1 0 2 3 2 1 2 2 1 1 3 5 2 1 2 3 1 1 9 16 9 7 7 6 2 1 3 2 2 9 17 6 1 2 9 14 5 6 6 6 51 29 10 5 3 5 5 4 5 6 4 6 3 6 6 3 2 10 7 2 0 2 4 1 6 11 26 23 3 64 24 12 11 4 2 3 5 9 2 1 1 3 2 1 6 27 30 72 33 6 3 3 2 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 3 6 3 1 2 3 3 14 15 6 3 1 4 10 13 22 72 10 10 49 36 4 4 6 2 2 2 2 2 1 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 74 74 dd 1H J 12 69 | 73 73 t 1H J 70 | 70 70 dd 1H J 12 72 | 46 46 s 2H | 36 36 s 3H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc2c(C(=O)OCc3ccccc3)cc(OCc3ccccc3)cc2[nH]1 | ir: 12 9 8 4 4 4 8 4 5 4 3 3 3 2 2 6 9 7 16 9 8 11 13 9 9 2 5 3 6 4 6 6 6 4 5 4 6 2 9 56 22 6 5 2 5 4 3 3 3 3 2 1 2 3 3 0 2 3 3 0 2 2 2 1 1 4 6 8 7 4 4 3 2 2 1 1 2 4 5 3 1 1 1 1 1 2 1 2 5 4 2 2 5 3 1 1 2 4 2 2 2 3 1 1 3 4 2 2 3 3 5 2 1 1 0 2 2 1 2 4 4 3 3 2 2 2 1 3 2 1 1 2 2 2 4 11 15 6 3 2 3 7 7 10 3 5 9 11 5 2 15 7 10 31 21 8 6 3 3 4 2 2 1 4 3 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 2 2 2 3 5 4 16 18 11 10 7 3 2 2 3 2 2 2 2 1 1 2 2 4 3 9 20 3 2 2 2 3 4 7 7 5 1 100 26 1 4 3 0 1 2 2 0 1 2 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 75 75 s 1H | 75 74 d 1H J 22 | 74 74 m 2H | 74 73 m 9H | 69 69 d 1H J 22 | 68 68 s 2H | 53 53 d 2H J 9 | 50 49 t 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc2cc(Oc3ccc(N)cc3C)ccc2o1 | ir: 11 11 5 5 7 7 2 2 4 2 1 4 5 1 2 1 2 2 2 2 2 3 2 1 1 2 2 2 3 2 1 1 1 2 3 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 2 4 11 9 3 1 1 1 1 2 2 2 5 4 3 3 5 3 3 3 1 1 1 1 1 2 3 6 9 3 2 2 1 1 2 3 2 2 3 2 1 2 1 1 1 1 2 2 4 2 1 1 1 1 2 6 13 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 2 5 2 2 2 2 1 1 1 1 1 1 0 17 1 1 2 2 4 2 2 2 1 1 3 7 2 4 16 10 14 48 8 2 2 1 2 3 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 4 3 1 2 5 4 4 6 12 9 5 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 14 49 6 3 1 1 1 1 1 2 2 5 97 100 27 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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: 75 75 d 1H J 89 | 71 71 d 1H J 22 | 70 69 dd 1H J 21 87 | 68 68 d 1H J 81 | 66 66 m 2H | 42 42 s 2H | 26 26 s 3H | 21 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(CCC(=O)O)s1 | ir: 3 1 2 2 3 12 6 4 2 7 11 6 4 8 4 4 6 8 10 14 30 100 49 13 22 8 6 4 5 6 1 2 2 3 2 1 2 4 4 7 2 2 1 1 1 1 1 1 1 2 3 1 1 2 2 1 2 2 2 6 22 3 3 4 2 3 2 1 1 1 1 1 1 3 4 10 5 10 63 61 9 11 6 7 3 3 4 4 4 4 2 3 4 8 5 4 2 2 1 2 3 2 2 1 2 1 1 1 1 1 1 3 2 3 4 6 5 3 2 2 4 4 7 9 5 6 1 1 3 3 4 2 3 2 1 1 2 2 1 6 11 3 6 48 15 17 23 16 7 2 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 6 0 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 2 1 2 1 1 1 3 3 11 4 2 2 7 6 15 9 3 4 4 0 57 98 26 2 3 1 2 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 2 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 72 72 d 1H J 66 | 68 68 dt 1H J 9 66 | 30 30 td 2H J 9 82 | 27 26 t 2H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CC[C@H](N2CCCC2=O)[C@H](O)C1 | ir: 34 14 3 2 1 3 8 7 8 7 10 11 9 10 14 9 10 9 21 14 38 19 42 16 25 47 11 25 47 38 19 15 11 9 6 1 1 4 4 1 7 22 11 23 5 5 11 11 7 5 20 8 5 3 13 3 6 15 5 11 3 2 4 1 14 24 4 7 5 1 7 3 6 8 3 4 6 16 7 30 6 5 13 10 14 6 2 7 13 8 40 17 11 37 53 82 91 16 11 55 10 13 6 27 12 22 20 5 8 1 7 13 0 9 9 6 4 5 4 10 6 17 35 9 41 16 42 10 28 11 8 3 2 4 9 9 5 26 23 3 3 1 1 1 2 4 18 14 9 62 16 7 5 26 15 5 2 1 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 1 3 4 3 6 5 4 2 2 2 4 8 41 10 3 6 12 15 35 66 100 34 11 6 4 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 d 1H J 13 | 85 84 p 1H J 13 | 76 75 m 1H | 75 75 dd 1H J 8 18 | 64 64 t 1H J 10 | 44 43 d 1H J 66 | 42 42 m 1H | 40 39 m 1H | 39 39 dd 1H J 56 118 | 38 37 ddd 1H J 57 84 121 | 37 36 dd 1H J 27 117 | 36 36 ddd 1H J 58 85 121 | 36 35 m 1H | 35 34 ddd 1H J 43 53 119 | 25 23 m 2H | 22 21 dddd 1H J 58 71 84 121 | 19 18 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)cc1 | ir: 10 13 17 27 24 15 22 21 40 26 34 25 26 12 13 24 16 14 10 15 13 12 15 19 18 16 16 13 14 14 10 8 10 11 23 19 11 11 8 10 10 10 8 9 10 12 9 9 11 13 10 10 28 15 40 65 81 23 22 13 10 11 9 7 9 12 10 20 18 26 13 11 12 10 10 8 9 10 8 8 9 9 9 10 14 9 9 9 11 9 9 9 10 10 47 23 16 11 8 9 9 12 26 11 9 12 49 20 13 9 8 10 13 19 8 9 9 17 24 15 14 11 9 10 12 21 11 9 11 10 14 9 9 8 8 9 10 11 11 28 15 15 14 26 10 11 32 25 13 23 13 20 74 19 33 22 33 11 10 14 10 9 22 100 11 8 8 10 8 7 8 9 8 7 8 9 8 6 8 11 7 2 68 0 9 10 7 7 8 9 8 8 9 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 9 8 8 8 9 8 8 8 8 8 8 8 8 9 8 8 8 8 8 8 9 9 9 8 9 8 8 9 12 10 9 12 25 46 71 62 20 13 10 10 10 10 9 9 9 9 8 9 9 8 9 10 10 12 11 19 19 83 41 50 68 25 15 12 9 10 10 13 9 8 9 8 8 9 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 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: 87 86 s 1H | 77 77 m 2H | 77 76 m 2H | 74 74 m 3H | 73 72 ddd 1H J 21 35 77 | 72 71 m 2H | 70 69 dd 1H J 22 82 | 55 54 t 1H J 53 | 45 44 dt 2H J 9 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CC1)c1cn(-c2cccc(-c3ccncc3)c2)c2ncccc2c1=O | ir: 3 3 3 4 5 5 5 4 3 3 5 8 7 4 5 3 3 3 4 4 3 2 3 3 3 4 3 3 3 6 8 6 13 7 17 36 10 8 12 12 15 6 7 4 9 8 4 3 6 8 7 12 23 100 17 13 4 2 3 6 3 0 4 6 4 2 5 9 10 7 13 11 17 13 10 6 3 4 5 7 8 26 6 4 2 2 8 4 10 2 4 3 1 2 4 4 3 3 4 3 2 2 3 3 2 3 4 3 2 3 4 9 2 3 4 4 2 10 11 9 12 5 6 3 2 3 4 5 4 5 5 2 2 4 4 3 4 12 11 25 45 15 7 6 4 3 7 15 47 14 7 7 26 23 18 66 12 10 17 10 7 6 13 11 4 35 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 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 3 2 2 2 3 2 2 2 3 2 2 2 4 3 4 3 6 7 7 11 47 39 13 11 15 4 5 4 3 2 2 3 2 2 3 3 3 3 3 3 3 4 4 3 7 24 8 6 4 3 3 5 4 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 89 89 s 1H | 89 88 d 1H J 77 | 87 87 m 2H | 85 85 dd 1H J 22 48 | 84 84 dd 1H J 22 82 | 76 75 m 2H | 75 74 m 3H | 73 73 t 1H J 21 | 72 71 ddd 1H J 13 22 71 | 30 29 dp 1H J 49 77 | 8 8 m 2H | 6 5 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C(C)(C)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1 | ir: 2 4 2 4 2 3 9 9 6 4 6 4 0 2 5 7 4 5 11 18 0 2 1 0 0 0 1 0 1 1 1 0 0 2 5 2 1 1 2 1 3 1 1 0 1 1 1 0 0 1 1 1 7 21 35 48 21 13 6 2 2 4 2 2 1 2 5 0 2 5 2 7 2 1 1 3 2 2 1 0 1 1 2 1 5 9 19 5 4 4 12 4 1 3 2 1 1 2 3 6 20 18 3 2 3 5 4 3 2 7 26 3 15 15 4 4 6 3 7 4 7 4 11 25 34 13 8 4 4 3 5 29 22 8 3 1 1 1 1 1 2 1 11 3 5 32 4 5 12 51 7 6 10 4 1 2 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 3 3 1 1 1 1 2 2 3 3 3 4 5 1 15 56 28 100 36 24 6 3 2 2 4 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 d 1H J 18 | 79 78 m 1H | 77 76 m 2H | 76 76 d 1H J 75 | 74 73 m 2H | 72 71 m 1H | 37 36 s 2H | 32 31 m 1H | 20 19 ddd 1H J 73 87 137 | 17 15 m 2H | 12 12 d 3H J 14 | 12 12 d 3H J 14 | 10 9 d 3H J 62 | 9 8 d 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1cc(C#Cc2cnn3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc23)ccn1 | ir: 9 8 5 10 8 11 12 5 3 3 6 3 2 12 39 14 6 8 6 6 1 4 4 10 35 12 6 4 5 7 6 4 12 14 9 12 4 5 10 16 6 3 9 6 5 7 4 4 2 2 3 14 83 28 8 3 3 17 14 3 2 5 1 1 8 9 21 34 7 18 9 4 13 13 11 8 5 3 1 1 2 3 4 2 5 2 1 3 1 1 2 3 5 16 3 5 7 4 35 2 7 8 4 3 3 1 0 1 2 1 0 2 11 4 1 2 4 3 5 6 12 8 5 15 29 17 1 4 4 2 2 3 4 4 21 8 4 21 23 12 5 3 4 73 8 36 32 47 45 59 59 24 23 45 100 8 2 6 5 9 35 39 4 1 3 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 3 3 1 2 10 10 8 22 85 20 17 10 23 11 7 4 1 3 2 2 1 2 2 1 1 4 16 35 4 2 3 2 1 1 2 2 1 5 32 72 24 8 3 1 2 2 3 2 2 2 1 0 1 2 1 1 1 2 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 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: 89 89 d 1H J 70 | 86 86 s 1H | 82 81 d 1H J 41 | 79 79 m 2H | 79 78 m 2H | 75 75 d 1H J 70 | 71 71 dd 1H J 21 41 | 68 67 d 1H J 22 | 53 52 s 2H | 37 36 dd 4H J 44 53 | 35 35 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cc2c(cc1C(F)(F)F)CNC2 | ir: 9 5 0 2 6 3 1 7 14 4 2 5 9 4 4 7 10 16 27 15 4 3 3 5 6 3 3 5 8 7 8 6 11 2 4 7 6 2 4 4 4 1 3 9 8 8 7 9 3 2 2 4 2 0 3 9 7 1 15 40 33 8 5 21 28 27 12 9 8 14 17 10 4 5 5 8 2 2 3 3 2 1 3 3 1 3 3 4 3 5 3 13 27 2 4 5 2 5 63 13 7 12 11 6 3 12 12 38 16 32 86 47 23 24 35 32 37 14 15 10 5 5 22 15 9 14 7 6 3 4 8 4 2 4 4 3 6 5 6 5 3 1 17 1 2 3 5 2 3 4 4 2 2 7 6 1 1 3 2 0 1 3 2 0 2 3 2 0 2 4 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 2 1 1 3 2 1 1 3 2 0 1 3 2 1 1 3 2 0 2 3 2 0 2 4 2 0 2 3 2 0 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 2 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 3 3 2 3 4 3 0 3 6 3 1 2 5 4 5 6 6 7 14 26 40 10 2 4 4 2 1 3 5 2 1 4 5 4 2 10 9 2 5 100 89 18 14 5 3 5 6 2 3 4 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1; 1HNMR: 79 79 d 1H J 9 | 77 77 tq 1H J 11 21 | 39 38 m 4H | 27 26 p 1H J 40 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(=O)O)ccc1NCC1CC(F)(F)C1 | ir: 6 6 5 7 6 10 14 12 15 12 15 25 25 26 32 25 19 33 23 21 32 9 100 48 0 14 11 8 7 8 7 5 5 6 7 4 8 10 7 3 5 7 6 4 4 6 5 3 5 6 5 3 5 13 15 31 9 5 6 4 5 6 5 5 6 7 6 12 13 12 10 5 6 11 10 7 18 52 27 10 6 10 6 8 6 6 5 6 7 7 6 7 6 5 4 5 9 7 7 6 5 5 4 6 9 17 8 10 11 6 5 7 42 21 7 8 39 11 8 7 5 13 20 17 5 10 9 11 28 22 10 51 11 20 13 7 4 5 9 5 7 9 18 69 30 2 4 9 6 5 19 28 15 21 10 11 36 7 5 5 5 4 4 6 12 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 5 4 4 5 5 4 6 12 15 7 6 9 6 8 10 9 25 32 9 7 7 6 5 5 5 5 13 90 11 6 6 5 5 5 5 8 11 16 11 8 12 35 75 58 15 9 13 9 8 5 5 5 4 4 5 5 5 5 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 77 77 dd 1H J 21 83 | 75 75 d 1H J 21 | 71 71 d 1H J 84 | 53 52 t 1H J 48 | 39 39 s 2H | 33 33 dd 2H J 32 47 | 24 23 m 3H | 22 20 dtd 2H J 55 126 157 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3cc(Cl)cn4ncc(I)c34)CC2=O)cc1 | ir: 6 2 2 2 1 2 3 1 1 2 3 1 4 2 8 3 2 2 2 2 2 3 3 7 2 2 5 4 1 2 2 1 1 3 2 1 1 3 2 10 5 3 3 11 1 2 3 0 1 3 1 0 2 3 11 55 11 3 2 2 3 8 19 8 14 8 9 5 6 19 28 5 6 11 10 4 15 6 2 0 9 4 2 1 2 2 2 9 6 11 11 7 16 7 2 2 9 18 20 5 7 28 4 7 13 55 14 2 4 6 7 7 7 6 5 7 11 4 15 6 10 13 14 18 30 10 8 11 13 20 10 6 12 3 8 4 5 1 1 2 2 1 1 2 3 6 5 4 36 3 8 5 5 3 2 2 2 1 1 2 1 0 8 2 1 0 1 5 1 0 2 2 4 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 1 3 7 11 4 4 3 7 9 10 11 8 11 9 24 14 23 65 17 30 100 22 12 9 4 3 4 4 1 4 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 82 82 d 1H J 13 | 80 79 s 1H | 72 72 m 2H | 70 69 d 1H J 13 | 69 68 m 2H | 48 47 m 2H | 38 38 s 2H | 37 36 ddd 1H J 10 33 112 | 34 34 m 1H | 27 26 m 1H | 25 24 m 2H | 15 14 d 3H J 71 | 14 13 dd 3H J 14 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)C=C1CC1 | ir: 25 41 34 76 54 42 8 24 14 9 0 14 15 6 2 11 13 6 2 10 12 5 5 13 18 6 6 12 12 4 5 13 12 6 42 23 28 100 42 23 14 9 8 21 17 20 16 17 11 4 12 26 29 24 12 18 10 9 17 21 13 2 10 12 6 3 9 5 65 1 34 12 14 6 9 14 6 3 10 11 4 4 10 11 4 5 14 17 24 13 20 28 6 6 11 9 4 5 11 10 7 16 14 11 8 6 13 8 2 9 15 17 32 32 50 26 11 47 32 17 7 14 16 10 4 10 15 7 4 10 12 7 6 11 17 11 23 36 35 35 86 64 19 17 21 17 11 3 6 12 11 3 6 13 10 5 6 13 13 7 61 39 39 23 19 22 10 4 8 14 9 1 11 20 12 8 12 12 14 2 8 11 6 2 9 11 6 3 8 11 5 3 9 10 4 3 9 10 4 4 10 9 4 4 10 9 3 5 10 9 3 5 11 8 3 5 11 8 2 6 11 7 2 6 12 7 1 6 12 6 1 7 12 6 2 7 11 6 2 8 11 5 2 8 10 5 3 8 10 5 3 9 9 4 4 9 9 4 4 10 9 4 5 10 9 3 5 10 8 3 6 12 9 3 6 11 8 3 7 12 9 6 11 21 22 15 19 44 54 25 60 19 11 30 20 28 45 13 16 12 6 3 8 10 6 4 9 10 5 4 9 9 4 4 9 9 4 4 9 8 4 5 10 8 3 5 10 8 3 6 10 7 3 6 10 7 2 6 11 7 2 7 11 6 2 7 11 6 3 7 10 6 3 7 10 6 3 8 10 5 4 8 9 5 4 8 9 5 4 8 9 4 5 9 8 4 5 9 8 4 5 9 8 4 5 10 7 3 6 10 7 3 6 10 7 3 6 10 7 3; 1HNMR: 57 56 p 1H J 9 | 37 37 s 2H | 21 21 m 2H | 20 19 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(-c2ccc3c(c2)C(F)(F)OC(F)(F)O3)cc1 | ir: 54 24 16 7 8 5 7 6 8 4 19 4 2 4 4 2 1 5 5 2 1 3 4 2 1 3 3 3 2 3 3 2 1 3 11 1 3 14 3 1 3 4 2 1 2 4 2 1 2 4 3 2 3 17 44 11 27 3 3 2 2 3 2 1 2 3 2 9 4 8 2 1 3 5 2 1 6 14 11 4 4 3 2 2 2 2 1 3 8 5 2 4 3 5 6 17 5 3 4 2 11 3 0 3 94 100 43 19 3 3 1 2 3 2 1 2 4 5 3 3 6 3 1 2 5 2 1 2 3 5 2 2 3 1 1 2 2 1 1 2 2 1 10 16 3 1 2 4 3 5 15 7 9 5 4 35 37 10 2 4 10 33 7 3 5 3 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 3 3 1 1 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 3 2 1 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 1 3 3 2 2 2 2 1 3 3 2 1 2 3 2 1 2 3 3 2 2 3 2 1 2 11 22 29 20 3 4 3 2 2 2 1 2 2 2 1 2 3 2 2 4 83 16 3 3 2 1 1 2 3 2 2 2 70 10 3 3 3 2 3 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 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 77 77 q 1H J 17 | 76 75 m 2H | 75 75 dd 1H J 22 68 | 73 73 d 1H J 68 | 67 67 m 2H | 44 44 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(C)(C)C)c(Br)cc1O | ir: 28 9 41 22 27 14 9 6 21 4 4 3 2 4 6 4 3 2 3 3 4 4 3 2 2 3 4 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 3 4 3 4 3 3 3 3 3 2 3 4 3 2 2 3 2 1 4 5 7 5 4 7 8 34 13 6 4 13 6 7 5 7 5 4 3 4 15 42 50 10 3 3 2 10 4 3 3 3 2 4 2 7 3 3 6 63 4 3 2 3 4 5 2 2 3 2 2 2 3 2 2 2 4 2 2 4 6 3 2 2 4 4 2 4 4 5 3 3 5 6 3 4 2 2 2 3 3 8 2 2 2 2 2 2 6 2 3 3 2 6 17 14 4 2 2 3 2 2 2 3 4 9 4 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 3 3 3 2 2 2 3 2 2 3 4 7 8 7 7 34 8 1 3 5 2 0 4 100 4 6 2 0 3 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 71 71 s 1H | 68 68 s 1H | 66 66 s 1H | 39 38 s 3H | 14 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Br)nc(-c2ccc(CO)cc2)c1N | ir: 23 5 7 7 7 9 4 2 2 2 3 4 7 3 1 2 5 8 5 11 7 9 4 6 8 34 40 19 15 7 8 5 9 6 5 2 3 1 2 2 1 2 2 3 4 1 1 2 1 1 1 2 3 2 5 6 13 2 2 2 2 2 3 1 1 5 9 5 5 2 4 2 1 1 2 2 3 2 2 2 3 8 7 14 15 20 38 14 3 4 14 3 1 1 2 1 1 2 7 2 1 2 4 4 1 1 2 1 1 1 1 1 0 1 2 12 3 2 2 7 21 10 3 4 8 3 1 1 1 1 1 5 15 1 1 1 1 1 0 2 2 1 68 25 2 4 2 4 1 10 2 3 3 1 1 2 7 24 56 4 3 21 12 1 1 3 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 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 1 1 1 0 1 1 0 0 0 0 0 0 1 1 0 0 0 1 0 1 1 1 1 0 0 1 1 0 1 1 0 2 2 1 1 1 1 1 1 2 5 5 2 14 27 8 2 2 2 1 1 2 7 4 1 1 1 1 1 1 1 2 7 46 6 2 1 1 1 1 1 1 1 1 4 100 21 2 1 1 1 1 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 0 0 1 1 1 0 0 0 0 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 0 0 0 0 1 0 0; 1HNMR: 77 77 m 3H | 74 73 dt 2H J 8 87 | 67 67 s 2H | 46 45 dt 2H J 9 57 | 39 38 s 3H | 28 27 t 1H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(N2CCC(N3C(=O)C[C@H]4CCCC[C@@H]43)CC2)CCNCC1 | ir: 1 2 3 1 1 1 3 1 1 4 6 3 6 2 5 9 9 2 4 6 3 5 23 6 6 37 7 3 6 5 11 11 22 15 11 6 5 5 7 14 17 3 2 2 4 2 3 6 5 7 3 5 8 2 2 7 4 2 3 2 2 7 8 9 12 5 3 5 4 2 4 1 2 2 2 3 3 2 1 0 1 2 1 0 2 9 12 5 4 3 2 1 5 4 4 3 3 5 9 3 10 5 2 3 2 5 5 4 9 14 12 9 16 18 29 35 42 26 20 5 8 5 2 8 8 9 22 22 18 3 20 8 4 6 2 4 4 6 9 4 5 5 3 1 2 2 1 2 6 56 5 0 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 1 1 1 0 1 1 1 2 2 2 5 9 5 4 3 2 5 8 4 5 17 8 2 2 2 2 1 0 1 1 0 1 2 1 2 2 2 2 3 6 2 6 25 100 24 4 3 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 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 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 44 43 p 1H J 50 | 36 36 tdd 1H J 18 33 62 | 30 30 p 1H J 40 | 30 29 ddt 2H J 38 63 137 | 28 27 m 4H | 27 26 ddd 2H J 54 81 121 | 26 25 dd 1H J 37 146 | 24 23 qt 1H J 36 62 | 23 23 ddd 1H J 18 56 145 | 20 20 ddt 2H J 52 81 117 | 19 17 m 6H | 17 13 m 8H | 11 11 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-n2nccn2)c(C(=O)N[C@H](Cn2ccc(-c3ccc(F)cn3)n2)C(C)C)c1 | ir: 2 6 3 4 9 11 8 2 5 2 4 3 8 2 1 2 1 13 3 1 2 2 6 4 1 2 2 1 31 6 8 1 0 2 3 11 12 16 3 7 4 11 9 20 41 23 10 4 22 10 28 22 86 15 14 5 2 4 4 2 1 1 1 0 1 1 3 2 10 21 4 2 11 4 3 4 1 1 1 0 1 10 2 1 2 1 1 1 5 23 3 1 4 7 5 3 3 14 3 2 1 3 1 9 3 1 1 4 2 2 4 2 1 1 1 1 2 8 3 9 12 5 19 15 15 7 21 22 5 12 2 6 22 9 11 8 2 1 2 10 9 7 11 3 57 76 18 15 12 13 11 14 51 4 5 3 2 0 1 1 1 11 1 2 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 2 2 0 1 2 1 2 3 1 2 1 2 3 4 0 11 16 12 21 62 17 11 10 6 7 5 2 1 1 1 1 1 1 1 2 1 4 3 3 7 8 20 5 100 19 2 3 4 2 3 1 1 1 1 1 1 0 0 1 0 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 dd 1H J 19 140 | 81 81 s 2H | 80 79 dd 1H J 46 86 | 79 78 m 2H | 75 74 m 4H | 67 67 d 1H J 42 | 43 42 ddd 1H J 8 46 124 | 40 40 ddd 1H J 8 46 124 | 39 38 dtdq 1H J 16 31 46 110 | 24 24 d 3H J 9 | 20 18 dp 1H J 59 67 | 9 9 dd 3H J 15 58 | 9 8 dd 3H J 15 58 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1c(N)sc(C)c1-c1ccc(OC)cc1 | ir: 6 2 1 2 6 9 13 4 9 10 21 15 16 16 5 4 5 5 11 6 2 2 3 5 3 3 2 2 2 1 1 1 2 2 3 2 2 7 10 5 4 4 3 1 4 1 2 1 2 3 4 6 4 4 4 10 9 6 4 2 2 1 7 9 4 1 2 3 3 4 1 1 1 1 3 2 2 1 2 1 2 1 1 2 0 15 10 5 1 1 1 2 4 2 2 1 2 2 1 1 1 1 1 1 1 1 2 12 1 1 1 1 2 2 1 2 4 2 1 1 1 1 1 1 1 2 1 2 5 2 2 2 1 16 4 2 3 1 0 1 1 0 0 1 1 1 1 2 7 13 11 5 6 3 30 26 5 11 90 15 3 6 3 6 2 2 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 2 5 6 4 16 20 7 5 2 2 2 1 1 1 1 1 1 1 1 0 1 1 1 7 53 0 1 5 5 2 1 1 1 2 2 2 100 84 5 2 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0; 1HNMR: 74 73 m 2H | 70 69 m 2H | 61 61 s 2H | 42 41 q 2H J 64 | 38 38 s 3H | 20 20 s 3H | 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. |
CCc1nccn1CCOC | ir: 4 4 3 5 5 4 1 2 2 3 1 2 2 2 2 3 5 1 1 1 2 1 0 1 1 0 0 1 1 1 1 1 1 1 1 3 3 16 32 29 8 10 11 10 5 1 3 4 3 1 1 2 2 0 3 3 20 7 6 5 10 4 2 5 3 10 19 9 11 12 11 5 3 2 4 2 3 10 36 9 6 6 7 32 10 13 14 6 4 15 12 5 2 4 5 6 7 12 11 9 6 5 2 2 2 2 5 4 14 26 25 24 8 13 4 12 15 26 19 10 10 8 10 32 30 6 6 13 4 2 3 5 3 4 4 4 3 3 3 1 1 2 1 1 1 1 2 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 2 1 1 1 2 1 1 1 3 2 2 12 8 5 4 7 8 11 6 6 13 9 3 17 36 33 46 12 15 16 100 62 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 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: 70 69 dt 1H J 8 43 | 69 69 d 1H J 42 | 41 40 td 2H J 9 45 | 38 37 t 2H J 44 | 35 35 s 3H | 28 27 q 2H J 72 | 13 12 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1c2ccccc2C(=O)N1OCc1ccc(C(F)(F)F)cc1C(F)(F)F | ir: 2 1 1 1 1 1 1 1 1 3 4 5 2 1 1 2 1 5 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 3 4 4 5 100 2 4 1 1 1 1 1 1 0 3 1 1 1 6 1 1 7 6 1 6 1 1 1 2 1 1 1 2 10 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 2 1 1 2 2 8 45 19 2 0 1 2 2 3 11 3 1 0 1 2 1 6 5 1 1 1 1 1 1 1 4 1 1 1 2 4 2 14 3 27 4 6 1 1 1 3 1 1 1 1 1 2 8 1 1 1 1 5 1 2 1 23 7 8 1 1 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 10 5 8 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 dp 1H J 7 22 | 78 77 m 4H | 75 75 m 1H | 73 73 dt 1H J 8 65 | 52 51 d 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccccc1)C1CNc2ccccc2C1=O | ir: 76 100 17 7 11 6 0 12 21 10 4 6 5 2 16 15 6 3 2 13 7 4 12 16 5 2 1 5 6 2 4 10 11 32 44 6 10 4 11 13 44 31 41 35 15 3 6 7 3 1 7 5 3 0 3 4 3 1 4 7 5 1 4 6 5 5 7 5 3 3 11 5 2 1 13 28 3 4 4 7 4 2 6 6 2 2 3 3 1 2 4 3 2 4 10 9 7 5 6 3 2 3 13 16 5 4 5 7 9 12 10 4 3 4 6 6 20 4 4 4 2 8 5 30 34 13 7 3 2 4 13 22 19 18 28 56 14 10 8 5 15 18 48 35 22 15 11 23 25 20 6 2 50 11 5 10 11 4 4 3 21 21 6 2 3 5 3 0 3 5 3 0 2 5 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 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 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 4 3 2 2 4 3 2 2 4 4 3 3 4 4 2 2 4 3 1 3 5 5 2 5 9 10 4 8 11 9 4 29 92 56 20 13 4 7 5 5 4 3 2 3 5 3 3 4 5 4 3 7 11 11 59 93 68 45 44 22 15 7 5 5 6 8 5 6 4 3 3 4 3 2 2 4 3 1 2 4 3 1 2 4 2 2 3 4 2 1 2 4 2 1 3 4 2 1 3 4 3 2 4 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 80 79 dq 2H J 17 82 | 78 78 dd 1H J 16 84 | 76 75 m 1H | 75 74 m 2H | 73 72 td 1H J 16 79 | 71 70 td 1H J 14 80 | 69 68 dd 1H J 14 79 | 61 61 t 1H J 50 | 47 46 t 1H J 46 | 38 38 dt 1H J 49 128 | 36 35 dt 1H J 48 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Cc2cc(C(=O)CN3CCC(O)(Cc4ccccc4)CC3)ccc2N1 | ir: 10 15 15 10 19 47 32 30 7 10 14 9 16 8 14 6 6 11 5 45 20 31 60 77 24 4 4 4 4 3 9 28 18 10 27 7 7 11 15 43 63 35 20 24 14 7 3 4 14 25 3 4 3 2 9 20 7 0 3 6 5 3 9 9 18 13 41 18 15 10 10 9 7 6 21 69 81 37 10 23 35 11 4 4 11 13 36 21 6 15 7 12 25 76 29 25 6 3 13 9 13 16 49 29 2 2 5 5 7 14 58 18 9 3 7 6 35 10 4 5 5 9 5 7 32 30 62 14 12 5 26 13 24 11 7 33 7 5 4 4 4 5 22 54 100 12 5 3 3 17 6 19 12 5 4 15 27 58 40 11 4 2 3 12 6 3 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 3 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 2 3 1 1 1 2 2 2 2 3 2 3 3 17 9 8 4 4 4 6 3 4 32 36 19 95 37 16 10 20 5 3 7 12 5 4 2 3 1 2 3 5 1 2 4 4 4 10 55 21 61 16 4 3 6 4 5 7 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 79 dd 1H J 20 88 | 79 78 dt 1H J 9 18 | 73 73 m 2H | 73 72 m 3H | 70 70 d 1H J 86 | 39 39 s 2H | 36 35 d 2H J 7 | 31 31 s 1H | 30 29 ddd 2H J 35 62 126 | 28 27 m 4H | 20 19 ddd 2H J 35 62 130 | 17 16 ddd 2H J 35 62 132 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@H]1CCC=CCN(c2ccccc2)C1=O | ir: 2 4 5 4 3 3 4 3 3 3 4 4 4 3 7 7 3 3 5 4 3 6 5 3 3 4 4 3 4 4 12 5 17 10 11 24 5 6 47 100 15 8 13 21 3 6 6 2 3 5 6 3 8 13 7 3 4 4 3 3 4 3 5 11 9 9 37 21 14 7 48 95 13 9 7 10 8 17 22 28 33 19 12 26 73 56 6 3 5 5 2 3 5 5 3 3 7 6 4 5 7 6 14 6 7 4 2 11 9 4 1 4 8 5 7 9 12 11 7 4 7 5 4 7 9 9 24 66 38 21 0 13 15 15 17 30 21 16 16 8 8 3 1 42 68 43 37 26 7 9 8 5 6 4 3 5 6 3 3 15 11 3 3 3 3 3 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 3 3 2 3 4 3 3 3 4 3 3 4 3 2 2 4 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 5 4 7 5 6 5 3 6 7 7 8 15 27 34 87 77 9 11 12 5 4 4 4 4 6 11 13 12 8 26 55 51 16 15 11 19 88 34 3 6 5 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 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 3 4 3 2 3 4 3 2 3 4; 1HNMR: 75 74 m 2H | 73 72 m 2H | 73 72 m 1H | 57 56 dtt 1H J 9 46 92 | 56 55 dtt 1H J 10 55 92 | 44 43 m 2H | 39 38 p 1H J 60 | 34 34 d 2H J 61 | 23 22 m 1H | 22 20 m 2H | 19 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(CN2CCC(NC(=O)c3ccc(C(C)C)cc3)CC2)ccc1Cl | ir: 1 1 1 2 2 2 4 2 2 3 3 3 4 1 2 3 2 3 2 1 2 4 6 2 1 1 1 2 7 2 5 6 13 5 2 1 1 2 2 5 15 5 4 3 2 2 6 2 2 1 2 4 6 15 4 6 8 4 2 2 2 1 2 5 4 2 3 5 4 5 5 3 3 3 3 2 2 1 2 1 6 9 4 0 4 7 1 2 2 1 1 2 6 3 5 4 2 2 2 10 2 2 2 2 2 4 4 2 5 6 8 2 5 2 2 2 3 2 3 2 2 2 2 3 7 3 11 3 4 4 5 3 4 1 1 1 2 1 1 2 4 2 2 100 8 2 11 1 5 3 8 3 2 6 3 3 1 1 1 1 1 2 1 3 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 3 2 4 2 5 13 9 15 23 21 7 3 2 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 35 29 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; 1HNMR: 78 77 m 2H | 73 73 m 2H | 73 73 d 1H J 83 | 73 72 d 1H J 79 | 71 70 ddt 1H J 9 18 84 | 68 68 dt 1H J 8 18 | 42 41 q 2H J 63 | 39 38 dp 1H J 44 78 | 36 36 d 2H J 9 | 30 29 m 3H | 23 22 ddd 2H J 56 83 126 | 20 19 dddd 2H J 44 56 82 127 | 17 16 dddd 2H J 45 56 84 129 | 15 14 t 3H J 62 | 13 12 d 6H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC1(c2ccccc2)CCN(Cc2ccccc2)CC1 | ir: 3 5 2 4 2 7 5 9 2 3 2 2 2 8 11 4 4 6 2 2 1 1 3 6 2 2 2 1 3 6 11 10 17 13 5 2 8 14 19 20 96 98 13 20 6 1 3 5 3 1 2 3 2 0 4 3 2 0 3 3 3 1 5 4 3 5 3 6 13 8 4 5 1 1 3 2 4 5 9 6 4 8 18 6 9 11 7 6 7 27 4 9 3 4 6 4 2 3 9 5 5 5 6 3 1 2 2 1 1 1 3 2 2 4 4 6 4 5 9 3 2 4 4 4 2 5 7 5 7 5 13 3 3 13 13 69 25 4 4 5 3 4 15 36 34 10 12 2 3 5 3 4 4 4 3 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 5 3 5 2 3 2 4 3 4 21 18 55 100 64 26 8 5 4 5 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 3H | 73 72 m 7H | 36 35 s 2H | 31 30 m 2H | 29 28 m 2H | 26 25 tdd 2H J 41 69 145 | 23 22 tdd 2H J 42 69 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(CCCN1c2ccccc2CCc2ccccc21)c1ncccc1C(=O)O | ir: 5 6 9 7 6 7 6 9 8 6 5 7 7 6 12 16 14 11 25 14 21 19 26 34 10 15 13 7 5 5 5 5 6 6 6 7 7 5 11 14 24 13 53 74 10 10 6 5 5 7 5 4 5 5 5 5 6 6 5 4 6 8 10 7 5 5 5 5 5 6 7 6 10 8 11 16 12 16 18 25 22 12 10 9 12 13 11 11 16 28 10 9 6 5 3 5 6 6 6 7 6 5 6 5 6 9 6 8 6 6 5 5 6 6 10 12 9 6 5 5 6 5 4 5 5 6 5 7 6 5 6 6 6 6 7 10 12 17 29 35 24 6 10 16 47 16 11 15 26 34 8 6 7 4 16 97 11 10 9 11 5 5 6 4 4 5 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 4 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 5 4 4 4 5 5 4 5 7 5 3 5 7 5 4 6 12 7 9 13 30 48 14 12 9 7 2 9 26 53 100 46 0 7 8 4 2 5 6 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 83 83 dd 1H J 20 48 | 79 79 dd 1H J 21 83 | 72 71 m 4H | 70 69 m 4H | 69 68 dd 1H J 47 83 | 39 39 t 2H J 59 | 35 35 t 2H J 70 | 32 31 s 2H | 31 31 s 4H | 21 20 tt 2H J 59 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCNC(=O)C(O)CCS(C)=O | ir: 10 19 13 11 12 4 5 5 1 15 5 2 5 2 1 2 2 2 2 1 2 2 3 5 3 3 4 2 6 2 4 9 6 19 10 12 10 39 63 34 11 10 16 13 3 6 4 4 4 5 6 8 5 3 4 0 6 6 3 2 3 3 2 2 4 4 3 4 6 23 4 2 5 6 1 2 3 2 1 1 2 3 1 1 4 6 1 7 40 81 34 25 13 5 5 4 3 3 3 2 2 2 3 2 3 8 19 12 13 14 9 8 15 13 12 8 7 12 8 13 11 6 8 7 5 4 2 2 3 2 1 3 3 2 2 2 2 1 2 3 3 2 2 5 11 24 75 75 100 8 7 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 5 4 6 8 4 3 4 4 3 3 2 4 14 27 16 4 3 2 2 4 3 2 5 12 56 7 5 3 1 2 2 4 3 4 4 7 15 20 15 22 21 24 27 17 10 7 7 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 69 69 t 1H J 49 | 48 47 d 1H J 48 | 44 43 td 1H J 47 60 | 32 31 m 2H | 29 28 dt 1H J 99 134 | 28 27 dt 1H J 100 134 | 25 24 s 2H | 23 21 dtd 1H J 60 101 145 | 20 19 dtd 1H J 60 100 143 | 15 14 m 2H | 13 12 m 10H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCc1ccc(F)c(C#N)c1 | ir: 14 7 1 8 13 6 2 9 15 15 5 10 54 11 6 11 25 6 3 9 11 5 3 10 11 5 6 12 11 4 14 13 11 3 5 13 10 9 10 30 87 2 19 16 11 0 11 15 10 1 8 20 11 62 64 28 11 7 8 20 7 1 8 13 8 4 17 21 14 30 16 11 6 2 9 12 7 9 13 11 5 4 10 11 37 21 13 27 6 4 10 10 3 5 13 10 8 26 29 24 41 15 12 14 7 10 35 32 7 8 14 14 10 12 18 14 7 10 25 37 11 12 19 11 17 28 17 8 4 9 11 7 5 10 12 7 6 12 14 9 11 67 12 4 5 9 9 6 39 60 13 10 29 18 10 2 7 13 11 3 8 14 8 2 6 13 8 2 7 13 7 1 7 13 7 2 7 12 6 3 8 13 13 2 8 11 5 3 9 11 5 3 9 10 5 4 9 10 4 5 10 10 4 4 10 9 4 5 10 9 3 5 11 9 3 6 11 8 3 6 11 8 2 7 12 7 2 7 12 7 2 7 12 7 2 8 12 6 3 8 11 6 3 9 11 5 3 9 10 5 4 9 10 5 4 10 10 5 5 10 9 4 5 10 9 4 6 11 9 7 9 12 10 13 16 15 12 5 9 16 11 5 11 36 24 11 17 100 44 11 15 15 11 6 9 11 7 5 9 10 7 4 8 10 6 4 9 10 5 5 9 10 5 5 9 9 5 5 9 9 4 6 10 8 4 6 10 8 4 6 10 8 4 6 10 7 3 7 11 7 3 7 11 7 3 7 11 7 3 7 10 6 4 8 10 6 4 8 10 6 4 8 9 6 5 8 9 5 5 9 9 5 5 9 9 5 5 9 8 5 6 9 8 4 6 10 8 4 6 10 7 4 7 10 7 4 7 10 7 3; 1HNMR: 74 74 ddt 1H J 8 19 31 | 72 72 dddt 1H J 9 21 40 68 | 72 71 dd 1H J 81 99 | 26 26 tt 2H J 8 79 | 16 15 tt 2H J 69 80 | 14 13 m 6H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(Oc2nccs2)cc1 | ir: 1 4 4 2 2 2 5 2 1 2 4 3 4 3 3 2 0 2 1 1 1 2 1 0 0 1 3 2 3 2 1 1 1 2 4 10 20 8 8 5 2 1 1 1 1 2 2 3 3 4 7 7 5 27 100 79 21 7 4 5 5 7 4 0 2 2 5 7 2 22 2 1 1 2 1 4 3 4 6 10 10 7 3 4 5 8 8 12 6 9 4 4 4 11 32 7 3 1 6 4 46 25 5 13 2 3 2 4 11 6 1 2 3 1 3 5 4 7 11 8 5 4 3 2 5 2 2 10 8 12 23 14 5 4 2 1 1 1 0 1 1 0 1 1 1 0 3 9 50 3 4 3 6 2 2 2 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 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 1 0 1 1 1 1 1 1 1 1 2 3 3 2 1 2 2 2 1 3 2 5 6 5 16 13 56 11 16 48 66 14 7 3 2 3 2 2 2 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 74 d 1H J 44 | 72 71 m 3H | 69 68 m 2H | 47 46 p 1H J 57 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](CC(F)(F)Cc1ccccc1)NC(=O)N1CCOCC1 | ir: 8 5 4 5 2 2 2 6 3 4 4 7 3 2 3 2 2 7 21 5 5 6 5 4 27 9 6 8 6 5 10 10 16 5 9 21 61 26 8 1 22 19 66 26 9 8 9 19 8 5 2 1 2 4 8 2 2 3 2 2 4 6 13 4 1 2 3 4 6 7 2 4 9 13 6 3 2 3 3 2 2 1 1 1 2 2 2 3 8 32 7 4 6 3 4 4 6 12 19 6 4 3 19 2 6 3 4 5 9 21 10 6 5 7 15 6 12 12 21 42 23 18 16 46 14 7 2 15 6 4 3 3 3 8 5 23 4 2 3 4 4 5 80 86 28 14 10 27 57 5 10 26 99 11 6 4 5 1 2 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 2 2 3 2 3 4 5 7 8 5 2 3 6 7 5 8 54 28 19 100 13 8 3 3 3 2 2 1 2 1 1 1 1 2 3 4 4 6 6 5 5 6 14 10 44 54 20 6 2 2 2 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 5H | 73 72 m 1H | 45 44 m 1H | 37 37 s 2H | 37 36 dd 4H J 43 52 | 35 34 dd 4H J 43 53 | 32 30 m 2H | 26 24 dtd 1H J 66 126 174 | 23 22 dtd 1H J 66 125 172 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-c1cc2c(Cl)ncnc2[nH]1 | ir: 2 3 3 3 3 2 2 1 2 1 4 2 7 1 4 6 5 4 5 3 2 2 1 2 2 1 0 2 3 6 2 10 2 1 1 4 21 38 100 56 41 7 10 17 14 4 3 1 3 4 5 6 3 1 1 1 1 1 1 1 2 3 3 4 4 2 1 3 1 1 2 2 1 2 3 6 5 4 2 2 2 4 7 7 8 5 3 2 1 1 1 1 1 3 8 11 9 4 3 2 5 15 3 2 1 1 1 2 6 3 3 1 0 10 2 4 1 3 3 2 0 3 2 2 1 2 3 1 1 1 2 1 0 2 4 4 7 5 3 2 8 27 14 4 2 2 3 3 3 9 2 1 4 27 22 19 17 14 4 1 1 3 5 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 7 8 6 18 3 5 3 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 17 10 9 10 5 3 3 3 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 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: 87 87 s 1H | 80 80 s 1H | 75 75 dd 1H J 12 75 | 74 74 td 1H J 13 76 | 72 71 td 1H J 13 75 | 70 70 dd 1H J 12 77 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cnc(S(=O)(=O)N2CCC(c3c[nH]c4c(C(N)=O)cc(-c5ccsc5)cc34)CC2)c1 | ir: 10 6 26 24 16 23 14 19 14 20 14 22 24 37 16 15 7 20 29 17 16 7 4 5 7 5 5 3 14 11 22 25 29 12 13 18 13 6 19 63 8 5 3 4 3 4 15 7 4 6 3 5 3 0 11 16 46 22 28 14 5 23 11 6 4 7 5 12 8 2 3 2 7 10 12 23 4 5 7 5 10 19 59 24 16 25 35 18 45 17 78 17 3 3 10 11 5 4 7 10 2 7 32 14 4 7 11 14 5 9 10 7 5 11 6 9 2 7 9 9 7 13 5 6 7 13 4 3 3 6 3 3 3 5 3 5 16 12 8 12 9 15 19 24 8 4 5 5 4 3 3 2 3 6 6 8 23 4 4 3 4 2 2 2 2 12 7 1 2 2 2 1 2 3 3 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 3 2 2 2 5 4 3 4 6 10 4 6 3 6 5 6 7 11 9 17 50 100 32 4 5 3 2 3 2 2 2 16 4 2 5 6 3 2 29 3 3 2 2 2 4 10 36 10 3 5 49 6 3 2 3 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1; 1HNMR: 86 86 d 1H J 22 | 79 79 d 1H J 24 | 76 76 m 1H | 76 76 s 2H | 76 75 t 1H J 16 | 75 75 dd 1H J 17 54 | 74 74 dd 1H J 17 54 | 73 73 d 1H J 16 | 71 71 dd 1H J 7 75 | 37 37 d 3H J 6 | 35 35 ddd 2H J 66 92 128 | 34 33 ddd 2H J 66 93 128 | 30 30 m 1H | 24 23 dddd 2H J 53 66 92 119 | 21 20 dddd 2H J 55 67 93 120 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
c1csc(C(=C2CCN(CCOC3CCCC3)CC2)c2cccs2)c1 | ir: 0 0 2 1 3 0 1 0 0 0 1 2 0 2 1 0 0 1 11 5 2 2 1 0 1 1 3 0 0 1 1 1 3 3 1 1 15 15 4 5 67 31 8 5 2 1 1 3 1 0 2 1 1 4 2 2 2 8 3 0 1 1 0 1 1 2 2 10 5 5 14 3 1 2 3 2 2 9 10 15 5 2 1 1 1 25 1 1 3 3 4 1 2 8 1 1 2 1 4 4 4 13 2 2 2 1 2 3 4 6 2 3 2 4 2 2 1 1 0 1 2 2 6 3 12 5 4 3 4 5 8 22 7 31 11 1 1 0 1 0 0 0 0 0 1 12 11 1 1 1 1 1 2 2 1 7 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 3 2 3 3 2 1 1 2 6 13 11 4 4 4 6 14 100 7 3 2 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 dd 2H J 18 53 | 72 72 dd 2H J 17 63 | 71 71 dd 2H J 53 62 | 40 40 m 1H | 36 35 t 2H J 61 | 28 27 t 4H J 46 | 27 25 m 6H | 18 17 m 4H | 17 16 m 2H | 16 14 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)C1CCC(C(=O)OCc2ccccc2)CC1 | ir: 5 9 9 5 2 4 7 5 9 12 6 3 3 2 6 3 5 3 2 2 2 2 3 1 2 2 2 2 4 2 6 14 4 2 3 6 8 10 11 97 54 13 7 2 2 3 3 2 3 4 2 2 3 5 9 3 3 5 3 1 3 3 3 2 2 5 9 11 13 15 4 10 6 3 4 5 10 7 6 7 7 5 11 6 9 25 19 80 55 22 6 10 5 11 12 5 5 9 9 4 4 2 3 4 2 2 6 4 8 7 6 7 9 15 7 18 10 7 10 13 21 5 5 5 5 5 7 7 5 4 4 18 5 3 4 9 2 3 4 0 0 12 22 55 100 9 7 7 3 2 3 4 11 1 1 3 2 0 1 3 2 0 1 3 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 3 2 2 2 3 4 6 4 6 7 6 8 5 8 22 23 29 39 45 32 13 7 2 5 9 15 47 20 6 4 3 3 3 3 3 3 2 2 3 3 3 1 2 2 2 2 2 3 3 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 d 4H J 41 | 73 73 m 1H | 51 51 s 2H | 38 37 pd 1H J 51 63 | 26 25 d 1H J 51 | 24 23 p 1H J 71 | 20 19 m 2H | 18 16 m 4H | 16 14 m 3H | 11 11 dd 3H J 15 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCOc1ccc(-c2ncc(C#N)cn2)cc1 | ir: 1 1 1 1 1 1 3 2 2 3 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 5 10 2 6 4 3 2 1 2 2 1 2 2 3 2 3 2 2 2 1 2 2 4 8 12 71 100 7 8 7 12 10 7 1 0 1 2 2 0 3 3 3 1 2 8 7 1 5 2 1 1 2 3 1 1 1 1 1 1 1 1 1 3 7 3 1 2 6 2 0 1 2 1 1 1 2 1 1 2 4 5 3 7 5 3 3 2 2 2 1 1 2 2 4 6 4 2 2 6 6 3 13 86 21 3 2 1 1 2 1 2 1 1 1 1 1 5 36 93 11 3 2 2 6 16 15 20 46 3 2 7 18 0 1 2 1 0 3 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 5 2 1 0 1 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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 2 2 1 2 2 2 2 2 2 1 1 1 3 2 9 6 4 23 26 10 4 4 1 3 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 92 92 s 2H | 81 80 m 2H | 72 71 m 2H | 40 40 m 2H | 18 17 tt 2H J 62 75 | 15 14 dq 2H J 70 78 | 14 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. |
N#CC(N)c1ccccc1 | ir: 5 2 1 2 4 2 3 11 5 4 0 4 5 3 2 3 4 3 1 3 3 2 1 4 4 3 2 5 8 4 4 8 4 3 3 3 4 4 4 5 11 8 26 15 6 2 3 6 5 2 3 8 15 5 10 11 4 2 5 7 3 10 13 7 10 11 8 9 4 14 4 4 3 6 16 9 18 6 36 11 7 6 9 5 2 2 3 3 7 8 4 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 3 2 3 6 4 1 6 7 5 3 4 6 7 4 4 8 5 3 8 16 31 25 14 44 14 8 7 5 3 3 4 4 8 16 9 5 2 2 3 3 4 2 6 3 1 2 3 3 1 2 3 3 1 2 4 2 1 2 3 2 1 2 3 2 1 2 4 4 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 2 2 4 3 2 3 4 4 3 3 5 5 6 9 28 11 6 7 4 3 3 3 4 3 3 5 11 14 27 8 15 10 5 5 12 27 88 100 24 7 5 5 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 75 75 m 2H | 74 73 m 3H | 51 50 tt 1H J 8 51 | 25 24 d 2H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(N2CCC[C@@H](C(=O)N3CCCC3)C2)ccc1NC(=O)C1(c2ccc[n+]([O-])c2)CC1 | ir: 7 4 3 12 4 8 7 3 4 4 3 2 4 7 5 3 1 6 11 6 4 5 8 11 12 11 27 17 14 18 34 41 20 11 12 11 13 23 52 44 29 6 23 4 27 14 12 11 11 23 26 3 20 23 45 24 14 6 2 1 4 7 4 0 8 11 5 5 9 2 5 3 3 4 3 4 8 13 8 2 2 3 2 3 13 10 16 9 3 16 14 5 9 9 6 2 6 7 5 7 7 4 11 10 13 7 9 16 8 11 20 11 3 6 2 5 9 5 6 6 5 6 6 3 12 4 4 33 28 10 5 6 7 3 6 3 6 7 44 22 23 35 94 28 30 48 40 63 31 40 76 17 44 56 38 53 16 4 6 4 7 7 8 6 1 2 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 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 1 1 1 0 0 1 1 0 1 2 1 1 1 1 1 1 3 2 3 2 4 4 2 2 5 6 8 5 18 36 22 21 35 16 10 5 5 4 2 2 3 2 1 2 1 2 2 3 4 21 39 9 15 14 12 31 17 9 5 5 4 100 39 5 3 3 1 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 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 0 0 0 1; 1HNMR: 95 95 s 1H | 78 77 d 1H J 86 | 64 63 d 1H J 86 | 60 60 s 2H | 51 51 d 1H J 14 | 42 41 dd 1H J 15 54 | 40 39 dd 1H J 46 132 | 38 37 m 1H | 36 33 m 7H | 29 29 dt 1H J 15 60 | 29 28 m 1H | 20 19 m 2H | 19 18 m 6H | 17 17 m 1H | 17 16 m 2H | 14 13 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)COc1c(C)cccc1-c1ccoc1 | ir: 12 6 5 8 11 5 7 8 7 16 7 10 9 5 7 6 7 7 6 8 8 6 12 6 7 5 6 7 7 5 6 7 8 16 8 7 6 6 6 18 12 7 7 5 6 14 27 60 10 0 6 15 60 17 6 10 15 6 15 6 8 4 26 9 20 20 12 28 40 88 29 10 7 17 8 13 10 7 16 9 12 9 7 6 6 43 23 12 24 7 6 7 6 14 38 10 5 7 7 11 10 5 6 7 4 10 22 10 29 17 53 23 17 15 15 12 11 15 16 21 11 13 45 44 14 26 20 16 25 13 10 6 9 11 22 13 6 25 15 9 15 10 12 31 5 9 7 9 4 6 5 4 4 6 5 4 6 26 11 5 4 5 5 4 4 6 5 3 4 6 5 3 5 6 4 3 5 6 4 3 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 6 5 4 5 6 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 5 5 5 5 11 27 10 6 6 7 24 12 9 16 9 12 27 34 100 92 88 36 58 87 18 10 11 9 9 16 46 12 6 6 7 4 4 5 6 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 5 3 4 5 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 76 76 dd 1H J 9 16 | 75 74 m 2H | 73 72 t 1H J 77 | 72 71 m 1H | 68 67 dd 1H J 9 17 | 47 47 s 2H | 38 37 s 3H | 22 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc2c(c1)ncn2CCCc1ccccc1 | ir: 11 13 36 10 1 4 7 8 7 8 9 5 3 2 2 3 5 5 14 29 13 5 5 2 1 3 3 3 8 5 21 12 13 12 7 7 9 22 41 30 29 14 25 12 3 4 4 2 5 4 5 33 29 43 12 3 5 12 6 15 17 6 2 2 6 5 10 16 20 59 7 10 6 3 2 4 3 6 5 4 9 6 5 9 10 3 1 1 24 38 8 3 5 6 5 6 5 9 25 31 16 8 4 10 25 7 4 3 5 3 1 7 7 6 5 11 10 17 3 10 7 8 2 4 7 2 5 7 6 15 2 4 6 5 23 23 9 5 3 4 3 9 14 36 36 24 6 13 6 3 10 65 41 10 17 4 2 1 1 6 3 1 15 3 2 0 2 3 2 0 2 3 1 0 2 3 1 0 2 3 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 1 1 3 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 5 5 3 4 6 6 4 8 4 3 9 16 26 27 86 79 100 44 48 15 11 8 3 0 4 5 3 1 2 3 1 1 2 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 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 1 0 1 2 1 0 1 2 1 0 1 2; 1HNMR: 80 80 t 1H J 9 | 78 77 d 1H J 21 | 76 75 d 1H J 87 | 75 75 dd 1H J 21 87 | 73 72 m 3H | 72 71 dtd 2H J 8 16 66 | 42 41 td 2H J 8 67 | 27 26 tt 2H J 9 79 | 21 20 tt 2H J 66 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1ccccc1)N1CCC(Nc2nc(OCC(F)(F)F)nc(N3CCCC3)n2)CC1 | ir: 2 2 2 1 2 2 2 2 1 2 2 3 2 2 10 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 10 2 2 3 1 1 1 0 0 2 3 1 1 1 1 0 0 1 1 1 1 1 1 0 4 1 1 5 13 18 14 13 3 1 8 2 1 1 1 1 1 1 1 2 1 3 19 3 1 1 2 1 1 1 18 4 6 4 2 2 4 2 1 1 1 1 2 3 2 3 7 1 1 1 3 3 2 7 5 17 5 1 1 1 1 1 1 2 2 4 2 1 1 1 1 1 1 1 1 0 1 1 1 8 1 0 1 1 2 1 2 2 1 1 3 3 4 100 3 96 5 1 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 3 1 1 5 2 1 1 0 1 1 1 0 0 0 0 0 0 1 0 1 1 1 0 0 0 1 1 1 5 18 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: 80 79 tt 1H J 15 75 | 78 77 m 2H | 77 76 m 2H | 59 58 d 1H J 71 | 50 49 q 1H J 130 | 40 40 dp 1H J 51 71 | 39 38 m 2H | 38 38 s 2H | 34 33 ddd 2H J 68 93 135 | 33 32 ddd 2H J 68 93 135 | 23 22 dddd 2H J 53 68 93 119 | 21 19 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)CC#N | ir: 1 1 3 1 1 1 1 3 2 7 16 8 4 4 2 1 1 1 1 1 3 4 3 4 12 16 100 35 54 37 14 16 32 22 10 14 21 4 2 4 4 2 1 0 1 2 1 1 1 3 1 1 2 4 10 2 8 13 8 3 3 1 2 1 5 6 3 3 2 2 2 2 1 2 1 0 2 2 1 1 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 1 1 2 2 0 1 1 1 0 1 1 1 0 1 2 3 0 2 4 6 4 5 11 7 5 18 5 19 11 5 1 1 2 1 1 1 1 1 1 1 1 1 2 26 28 49 43 59 41 34 5 6 2 2 1 1 1 0 0 1 0 0 0 0 0 1 1 1 0 0 1 1 1 0 0 1 0 0 1 3 2 3 4 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 6 3 3 3 2 2 2 3 4 5 13 9 12 6 3 1 2 1 1 1 1 1 0 1 1 0 0 1 1 1 2 4 6 10 9 28 27 27 21 26 20 11 3 3 2 1 1 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 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 66 66 q 1H J 40 | 36 36 s 2H | 28 28 d 3H J 38 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)C(=O)NCCO | ir: 8 3 4 6 5 11 5 5 2 6 7 12 7 6 3 8 6 7 9 12 14 14 6 5 2 4 6 4 4 7 4 2 3 3 6 30 39 7 9 12 4 2 12 5 2 3 3 2 5 8 2 3 2 1 1 1 2 2 1 1 1 1 1 2 4 2 2 2 2 7 5 2 2 2 1 1 2 2 1 1 1 2 2 1 2 3 3 6 19 32 22 14 11 7 3 15 32 23 7 4 2 2 1 2 2 2 2 2 3 1 1 4 3 6 3 1 5 2 3 4 10 6 4 5 3 1 3 3 7 4 1 1 1 1 1 1 1 1 1 2 2 2 4 9 21 31 23 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 2 3 2 4 6 3 2 1 2 3 43 33 19 10 66 100 6 0 2 2 1 1 1 1 1 1 2 8 12 16 10 8 14 7 3 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 71 t 1H J 51 | 47 47 t 1H J 57 | 44 44 d 1H J 51 | 41 40 qd 1H J 51 65 | 37 37 dt 2H J 46 58 | 34 32 m 2H | 19 18 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1nc(C2CC2)c(-c2ccncc2)c1-c1ccc(Cl)s1 | ir: 3 2 3 2 0 3 6 14 33 7 25 10 4 4 6 11 25 12 3 2 3 3 8 10 3 2 4 2 6 5 3 12 15 13 7 20 10 15 11 11 9 7 7 5 2 2 5 4 5 3 3 5 3 6 5 11 11 9 9 4 4 7 27 9 21 4 7 1 18 20 6 17 10 16 40 14 31 23 3 2 4 3 5 2 3 5 6 9 3 2 3 9 21 5 2 2 3 5 2 2 8 15 11 2 6 13 4 9 7 16 12 75 3 2 3 6 2 4 5 11 32 8 9 4 3 2 1 3 8 7 8 6 3 2 4 3 2 2 1 2 2 1 2 3 2 6 18 71 6 8 28 21 37 2 3 4 3 2 3 3 27 98 20 7 3 0 2 3 2 0 2 3 1 1 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 2 1 3 3 1 2 2 2 2 2 4 4 3 5 19 12 25 25 11 87 100 38 19 6 19 5 5 1 2 2 3 2 3 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 87 86 m 2H | 74 74 m 2H | 71 71 d 1H J 62 | 70 69 d 1H J 62 | 48 47 hept 1H J 44 | 26 25 p 1H J 53 | 15 14 d 6H J 44 | 11 10 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. |
CSC(C)(C)[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)NO | ir: 3 4 2 4 4 5 4 3 4 2 2 3 5 8 6 6 7 8 6 5 11 6 5 8 4 13 20 5 12 11 5 7 6 7 22 13 7 4 6 18 14 18 25 19 12 11 4 8 3 3 1 3 3 3 4 10 7 10 5 11 7 3 3 1 2 3 3 3 3 2 2 5 4 2 2 2 3 2 3 6 6 5 9 7 11 16 14 24 15 10 9 15 18 18 18 19 9 35 28 22 17 8 3 2 2 2 0 2 9 2 1 2 2 4 3 3 5 4 3 12 9 3 12 3 4 5 1 2 3 3 3 3 1 1 1 2 3 1 1 4 4 6 95 42 14 49 16 5 15 21 7 11 2 3 2 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 2 1 1 3 2 2 3 4 8 5 7 6 19 17 10 33 10 2 12 3 16 5 8 33 28 9 4 6 4 5 4 4 2 2 5 9 11 15 11 17 100 27 17 4 4 2 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 89 88 d 1H J 27 | 88 87 d 1H J 27 | 79 79 d 1H J 82 | 79 78 m 2H | 76 76 m 2H | 49 48 ddq 1H J 16 31 75 | 37 37 ddd 1H J 34 46 104 | 35 34 ddd 1H J 35 46 104 | 23 23 t 1H J 34 | 21 20 m 1H | 21 20 s 2H | 16 16 q 1H J 65 | 15 14 td 1H J 55 70 | 14 14 d 3H J 14 | 14 13 d 3H J 14 | 10 9 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NCc1cc(F)c2oc(C3CCCCC3)cc2c1 | ir: 4 3 3 3 3 3 3 4 4 3 3 4 4 4 4 4 4 4 3 4 4 4 6 7 5 4 3 5 3 4 3 4 4 4 5 12 53 8 3 4 5 4 9 11 17 7 4 4 4 4 4 5 9 7 4 7 5 8 24 40 10 31 8 4 5 7 12 49 37 53 100 34 15 5 9 8 9 4 6 10 15 6 4 4 4 4 5 4 3 5 37 6 7 4 4 4 6 5 0 24 2 3 6 4 3 6 7 6 4 11 8 23 19 6 5 7 6 5 7 10 15 9 5 27 17 10 11 8 9 13 7 8 19 16 11 13 12 11 14 5 5 5 5 4 3 4 4 5 4 4 8 4 3 4 3 3 6 5 4 3 3 5 7 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 4 4 3 3 4 4 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 4 3 3 4 3 3 3 4 4 4 6 6 6 4 5 5 5 6 5 8 15 4 13 24 22 11 21 9 5 4 5 5 4 4 9 15 8 12 14 27 47 21 11 7 10 55 29 5 4 5 5 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 74 73 tt 1H J 9 21 | 72 71 ddt 1H J 10 22 121 | 66 66 dd 1H J 7 22 | 40 39 tt 2H J 8 62 | 28 27 m 1H | 20 19 m 2H | 17 15 m 4H | 15 14 m 4H | 15 14 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ccnc(C(N)=O)c1 | ir: 6 4 0 4 5 4 3 4 5 4 3 5 6 7 11 6 8 4 3 5 9 6 3 7 6 4 4 7 10 0 16 21 5 9 8 3 16 16 3 7 5 4 4 5 4 3 5 6 5 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 5 3 4 6 6 7 5 5 4 6 5 6 4 3 5 5 4 4 5 5 4 6 6 6 5 6 5 5 3 4 5 5 3 4 5 5 3 4 9 5 3 4 5 4 3 4 5 4 3 4 5 6 9 5 5 4 3 5 6 4 3 4 5 9 4 4 5 4 6 5 5 4 3 5 5 3 3 12 18 4 4 5 4 4 9 5 5 4 4 5 11 10 5 81 69 8 4 5 4 4 4 6 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 4 4 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 5 4 3 4 4 3 4 4 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 4 4 5 4 5 8 6 7 4 4 5 4 4 4 5 4 3 4 4 5 4 4 4 16 50 5 4 4 4 4 4 4 4 4 4 5 18 100 8 2 3 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 86 85 d 1H J 51 | 84 83 d 1H J 22 | 78 77 dd 1H J 22 51 | 73 73 s 2H | 71 71 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)Nc1ccc2c(c1)OCC2(C)C | ir: 15 19 7 4 1 2 2 2 1 2 5 2 1 1 2 2 1 5 10 4 13 2 2 3 2 5 11 7 7 25 20 46 2 9 11 9 14 3 7 6 2 1 2 1 1 1 1 0 1 2 1 1 7 16 11 4 12 1 3 1 1 5 7 2 3 4 8 32 6 2 1 1 1 0 0 0 1 1 3 1 1 1 0 0 0 1 4 1 2 1 8 7 2 4 4 4 4 3 10 5 2 3 2 26 6 2 0 2 5 5 5 3 2 2 2 1 2 7 12 11 7 7 6 5 2 3 18 3 3 15 11 13 1 1 1 1 0 0 1 1 2 9 3 2 9 84 10 3 13 17 36 24 6 13 23 8 2 4 2 2 1 0 29 9 6 3 1 1 1 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 2 4 5 2 1 2 1 1 1 1 1 2 3 4 21 24 20 30 27 27 10 4 1 3 4 1 1 1 3 1 2 1 1 0 1 1 1 2 1 1 5 13 71 100 25 5 5 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 1 1 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 dd 1H J 22 79 | 74 74 d 1H J 80 | 72 72 s 1H | 71 70 d 1H J 21 | 42 42 s 2H | 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. |
CC(=O)Nc1nc(C)c(-c2cc(C)nc(C(C)(C)C)n2)s1 | ir: 1 4 9 4 0 3 6 3 1 4 6 3 4 4 5 2 20 7 6 3 7 5 7 2 2 5 5 1 1 6 5 3 9 13 9 9 18 35 42 23 6 6 10 7 7 6 5 4 7 8 4 1 4 6 7 2 4 8 4 1 6 11 7 1 7 13 16 12 28 15 11 9 16 12 7 5 5 8 3 2 9 11 13 6 6 5 3 2 17 7 4 11 14 6 3 4 7 7 4 8 7 6 1 2 6 4 2 3 5 4 2 4 9 8 2 4 7 6 1 6 7 5 4 6 9 4 7 9 10 4 3 4 5 2 2 5 7 7 3 4 4 5 5 41 33 19 49 100 30 10 3 9 5 2 3 7 6 13 15 6 4 2 3 6 3 1 3 5 3 0 3 6 3 0 3 5 3 0 3 5 3 1 3 5 2 1 4 5 2 1 4 4 2 1 4 4 2 1 4 4 1 2 4 4 1 2 4 4 1 2 4 3 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 0 3 5 3 1 3 5 3 1 3 5 2 1 3 4 2 1 3 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 6 6 3 4 5 4 2 4 5 5 1 3 7 6 7 13 12 7 19 35 8 6 4 4 6 3 1 4 5 3 1 4 5 2 2 4 5 3 2 6 10 25 40 30 11 10 6 5 6 3 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 3 2 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 3 4 3 1 3 4; 1HNMR: 77 77 s 1H | 25 25 s 3H | 25 25 s 4H | 22 22 s 3H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C(C)N2Cc3c(ccnc3Cl)C2=O)cnc1Oc1cccc(F)c1 | ir: 1 1 1 1 1 1 1 2 1 1 0 1 1 0 2 1 1 0 0 1 1 1 1 1 1 1 1 1 3 5 23 21 4 1 5 8 2 4 5 13 3 3 3 4 2 0 10 5 6 3 1 0 1 1 1 1 2 3 1 2 1 1 2 2 2 4 3 6 5 3 1 1 2 3 2 5 1 2 1 3 3 1 2 1 1 2 7 1 1 1 2 1 2 1 1 1 0 1 1 1 1 1 1 2 1 1 1 2 4 1 1 1 1 1 1 1 1 1 1 1 2 2 6 13 7 12 2 6 3 11 12 5 4 5 2 19 2 0 0 4 3 1 0 2 2 20 17 2 6 11 1 4 2 10 15 7 2 1 4 2 14 2 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 2 1 2 5 8 100 13 4 3 1 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 d 1H J 49 | 81 81 m 1H | 78 78 d 1H J 49 | 75 75 dt 1H J 6 16 | 73 72 td 1H J 50 77 | 69 68 ddd 1H J 11 22 76 | 68 67 dddd 1H J 12 22 79 100 | 67 66 dt 1H J 21 121 | 51 50 m 1H | 46 46 d 1H J 168 | 45 45 d 1H J 168 | 22 21 s 3H | 16 15 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCCSc1ccc(Cl)cc1 | ir: 1 1 2 1 1 2 4 4 38 32 31 8 8 2 0 3 3 1 1 2 3 2 2 4 4 3 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 4 2 1 1 2 3 1 5 3 41 24 38 25 19 15 18 17 3 3 2 4 2 3 1 1 26 8 2 3 1 1 2 2 1 1 2 2 1 1 4 7 10 15 3 6 4 6 3 47 46 4 4 2 2 5 3 2 1 2 2 2 1 2 8 9 9 3 7 3 2 2 5 6 15 8 3 24 10 20 8 3 0 2 5 1 0 2 2 1 1 2 2 1 1 2 2 2 2 1 20 59 23 28 14 14 15 8 3 7 9 4 3 1 1 3 2 1 2 3 2 0 1 3 2 0 1 3 1 0 1 3 1 0 2 4 6 6 6 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 2 2 2 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 3 1 1 2 2 1 1 2 2 2 2 3 2 1 1 2 2 1 2 2 3 5 7 9 5 3 2 7 7 3 12 19 84 100 38 21 49 60 26 9 4 6 7 3 2 1 2 2 1 2 5 4 4 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 74 73 m 4H | 32 32 t 2H J 53 | 27 26 t 2H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNc2nc(Cc3ccc(OC)c(OC)c3)n(-c3cc(Cl)nc(C)n3)n2)cc1 | ir: 0 3 2 1 3 4 3 1 3 3 6 7 8 5 15 10 3 4 6 3 2 2 2 4 3 3 2 2 2 2 2 2 5 4 2 5 7 22 13 8 1 3 2 2 1 1 2 2 3 4 15 6 4 10 12 6 14 9 4 3 2 2 5 26 7 14 13 5 10 18 6 4 2 1 2 2 1 1 1 1 1 1 1 2 2 3 4 16 8 4 5 2 1 2 2 3 4 9 6 7 2 1 1 1 1 1 3 1 0 1 3 1 1 1 3 4 5 8 5 9 12 5 2 2 2 5 6 2 2 2 3 2 2 2 3 9 3 2 1 1 5 100 15 84 6 4 5 9 9 4 25 19 6 9 7 0 44 2 1 2 1 2 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 2 1 2 2 3 3 2 2 3 3 5 14 9 12 43 39 31 12 6 6 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 7 6 8 8 7 6 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 s 1H | 73 72 dp 2H J 9 80 | 69 68 m 4H | 67 67 d 1H J 82 | 66 66 t 1H J 49 | 48 47 dt 2H J 9 48 | 43 42 d 2H J 9 | 39 38 d 6H J 22 | 38 38 s 3H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCCCN1CCOCC1)c1ccc(Cl)cc1 | ir: 4 3 4 6 6 4 2 5 6 5 1 7 5 4 1 4 4 6 10 6 8 5 5 6 7 3 20 10 10 6 18 11 3 0 3 10 2 3 3 18 25 36 82 100 11 10 3 2 2 1 2 4 4 4 3 4 15 2 5 3 3 3 5 4 4 7 6 15 15 1 5 8 7 12 5 4 3 1 3 2 39 4 4 4 1 2 7 4 2 3 3 4 2 3 6 17 8 3 4 4 5 14 8 5 5 3 6 5 10 9 8 4 4 4 8 3 2 6 9 9 7 31 8 6 17 16 11 9 9 8 4 2 2 5 5 2 2 4 14 2 4 13 50 89 27 56 12 6 5 9 14 8 13 48 7 6 2 4 4 21 4 3 6 2 43 4 2 1 1 1 1 1 1 2 1 1 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 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 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 0 0 1 1 1 0 2 1 0 1 2 1 0 1 2 2 1 1 2 2 1 3 3 2 1 3 4 4 1 5 13 9 2 26 44 50 16 10 2 2 3 2 2 2 2 2 2 2 3 3 3 2 2 5 3 3 10 19 34 74 39 13 5 3 2 2 2 1 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 m 2H | 76 76 m 1H | 75 75 m 2H | 75 73 m 3H | 73 72 m 1H | 65 65 t 1H J 15 | 47 46 dt 1H J 68 90 | 42 41 m 2H | 37 37 m 4H | 36 35 ddd 1H J 13 68 161 | 34 33 ddd 1H J 13 68 161 | 28 27 m 2H | 26 25 m 4H | 19 18 p 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)n1cc(CO)c(I)n1 | ir: 0 6 12 13 7 10 13 9 3 6 9 4 2 6 10 5 2 7 8 7 4 8 10 8 12 16 16 7 7 10 9 3 5 9 11 4 3 7 6 1 2 6 5 1 5 8 5 1 4 8 4 4 8 6 7 0 4 7 3 2 15 24 21 6 12 17 6 2 6 7 7 20 17 11 11 12 39 21 17 18 11 12 2 25 47 82 29 12 35 54 30 39 45 29 37 26 8 7 14 9 8 5 4 6 9 20 19 15 10 6 3 7 13 10 5 13 21 14 14 24 47 26 9 13 11 15 19 11 13 15 18 24 19 6 3 7 6 5 5 19 12 6 3 7 6 1 3 7 5 2 3 6 5 1 2 5 4 0 2 6 4 0 3 6 4 0 4 8 4 0 3 7 3 0 4 7 3 0 4 6 3 1 4 6 2 1 4 5 3 1 4 5 2 1 5 5 1 1 5 5 1 1 5 4 1 2 5 4 1 2 5 4 1 2 6 4 0 4 6 4 0 3 6 3 0 3 7 3 0 3 6 3 0 3 6 3 1 4 6 3 1 5 6 2 1 4 5 3 1 4 6 2 2 5 5 3 2 5 6 2 3 6 5 3 4 6 5 4 8 13 31 9 11 11 18 15 10 18 31 29 25 38 31 53 74 58 30 22 32 13 10 9 11 10 14 98 100 9 6 4 5 6 3 1 4 6 3 2 5 6 3 3 5 6 3 3 5 4 1 2 5 7 4 4 5 4 1 3 5 4 1 3 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 1 2 4 4 1 2 5 3 1 2 5 3 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 72 71 t 1H J 9 | 49 48 dd 2H J 9 55 | 44 43 heptd 1H J 7 44 | 27 27 t 1H J 56 | 14 13 d 6H J 44 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3ccccc3Cl)cc2)c1C | ir: 3 3 5 2 4 3 4 3 2 7 4 3 2 2 2 3 9 4 4 2 2 3 2 1 1 2 3 2 2 4 2 2 2 3 3 2 2 3 2 0 6 15 14 20 4 1 2 2 5 2 2 2 4 17 15 4 41 3 2 3 2 1 2 5 11 2 9 5 59 6 3 2 2 5 6 3 2 2 3 2 3 3 2 2 3 8 4 6 10 3 2 4 5 2 2 2 2 2 3 3 4 7 4 2 3 3 0 14 3 2 3 2 2 2 4 4 3 3 5 6 5 10 4 9 3 3 3 2 2 3 2 4 6 4 3 6 16 13 4 2 3 4 4 10 22 19 27 27 6 3 3 9 4 2 2 6 6 23 4 2 2 3 2 1 2 2 2 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 1 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 1 2 2 2 2 2 2 2 2 2 3 2 2 3 2 2 4 8 16 13 17 100 55 12 8 4 3 4 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1; 1HNMR: 79 78 ddd 1H J 22 38 82 | 78 77 dd 1H J 27 122 | 77 77 m 2H | 75 74 m 3H | 74 73 m 3H | 73 71 m 2H | 37 37 d 2H J 9 | 37 36 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1Oc2[nH]c(-c3cc(F)ccc3F)nc2C(c2ccccc2)C1Cc1ccccc1 | ir: 3 2 2 2 1 2 2 5 12 3 2 1 3 2 10 2 2 2 3 2 5 5 5 1 0 2 3 1 2 26 9 10 16 11 6 5 4 7 15 16 49 15 100 65 27 15 5 4 2 0 1 2 2 5 28 3 11 4 1 2 1 1 1 1 1 1 6 23 25 29 4 1 2 2 1 2 4 5 4 13 1 1 2 3 6 1 8 2 1 15 2 7 4 1 1 1 3 3 6 4 12 3 7 2 0 2 3 3 2 2 2 4 1 6 3 3 2 5 14 9 4 5 2 2 4 4 5 2 1 3 13 4 2 7 9 47 6 12 26 9 1 5 15 59 65 16 8 6 3 3 16 9 33 2 5 10 2 0 1 3 1 0 7 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 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 1 0 1 0 0 1 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 1 0 0 1 1 1 1 1 1 1 1 1 1 2 4 2 2 2 6 4 3 9 6 19 60 70 52 29 9 7 2 3 1 1 1 3 1 1 1 1 1 1 2 1 1 1 2 3 2 4 7 16 28 14 9 2 2 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 m 1H | 73 72 m 6H | 73 72 m 7H | 46 46 m 1H | 36 35 dt 1H J 80 92 | 32 32 ddt 1H J 11 81 139 | 30 29 ddt 1H J 10 80 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1C[C@H](N)C[C@@H]1COC(=O)C(C)(C)C | ir: 3 3 9 3 3 2 3 2 2 5 6 5 10 6 3 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 1 2 3 4 2 4 13 29 17 8 5 3 4 4 2 3 3 2 3 4 1 4 3 2 2 23 16 2 2 2 2 4 8 6 1 1 2 6 4 3 1 4 2 2 1 2 1 1 1 1 1 2 1 3 1 1 1 4 2 2 5 3 6 4 1 4 4 4 4 10 4 7 6 6 7 6 4 7 3 3 11 7 10 9 10 5 8 6 8 2 1 2 2 2 4 6 71 4 1 2 4 11 100 2 1 1 1 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 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 8 10 7 2 2 0 0 0 0 0 1 1 1 1 1 1 1 4 16 24 10 5 5 2 3 1 14 89 6 1 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 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; 1HNMR: 44 44 dd 1H J 50 107 | 42 41 m 2H | 37 37 m 1H | 35 34 m 2H | 30 29 d 2H J 62 | 20 19 m 1H | 18 17 m 1H | 15 14 s 8H | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nc(OC)c(NC(=O)N3CCN(c4ccccc4C)CC3)nc2c1 | ir: 6 4 5 1 3 3 12 15 1 5 5 4 3 3 6 6 19 15 23 10 13 5 10 14 1 5 4 2 2 2 3 5 2 2 4 2 2 6 16 24 17 41 100 18 5 9 4 5 3 3 7 1 2 3 3 2 21 53 5 4 6 16 3 2 4 6 15 9 32 12 9 11 6 2 6 10 3 1 2 1 1 2 8 12 5 7 6 9 3 5 14 4 19 15 4 4 21 5 3 4 12 45 12 3 3 4 8 2 8 23 6 9 4 2 2 1 2 6 2 6 8 4 2 2 5 6 19 10 7 4 4 2 5 6 12 5 6 5 37 33 7 2 2 9 13 34 9 7 51 20 48 20 30 10 10 55 27 10 1 3 4 1 1 1 1 15 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 2 1 1 2 2 2 1 1 1 2 2 3 5 14 6 12 88 19 23 3 2 1 2 1 1 1 1 1 1 2 1 1 0 5 5 5 4 9 22 5 27 32 30 23 13 4 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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; 1HNMR: 83 83 s 1H | 79 79 d 1H J 88 | 74 74 d 1H J 22 | 72 70 m 4H | 66 66 dd 1H J 16 72 | 41 41 s 3H | 38 38 s 3H | 36 36 m 4H | 33 32 m 4H | 23 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)CSC1=C(O)CC(C)(C)CC1=O | ir: 8 9 8 8 15 8 10 17 16 10 9 9 13 11 8 9 8 8 7 8 8 8 8 8 8 10 8 8 8 7 7 8 8 9 12 8 8 9 8 8 8 8 8 8 8 13 8 8 8 8 8 8 8 7 39 7 8 8 8 8 10 9 12 10 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 16 13 26 20 13 8 8 8 8 8 8 8 9 8 8 8 9 8 8 8 9 8 10 8 8 8 8 8 8 8 8 10 11 12 9 11 9 9 8 8 8 9 8 9 10 8 8 8 8 11 10 8 7 14 7 7 8 8 7 7 8 8 6 7 10 9 0 100 3 6 10 8 6 7 8 8 7 7 8 8 7 7 8 7 7 7 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 8 8 8 7 8 8 8 7 8 8 7 7 8 8 8 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 8 7 8 8 7 8 8 8 8 8 8 8 8 8 10 10 8 9 9 8 8 8 12 21 13 9 9 8 8 8 8 8 8 7 18 11 10 8 8 8 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 8 8 7 7 7 8 7 7 7 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7; 1HNMR: 27 27 d 2H J 56 | 25 25 s 2H | 23 23 s 2H | 19 19 m 1H | 10 10 d 13H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)NNC(C)=O)cc1 | ir: 0 0 0 0 1 1 1 3 2 1 1 1 1 1 1 0 1 0 0 1 2 1 1 3 1 2 2 2 2 2 3 12 7 6 4 3 3 6 5 100 23 8 20 1 2 3 1 1 2 2 1 4 6 1 1 12 4 2 2 0 1 1 2 2 1 1 1 1 1 9 2 1 1 1 0 1 1 0 0 0 0 0 0 0 0 1 2 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 0 1 1 1 1 1 1 1 0 1 1 2 1 1 1 1 1 1 1 0 0 0 0 1 1 3 8 39 8 3 3 13 30 8 6 2 1 6 3 7 6 1 5 6 1 1 0 0 0 0 2 13 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 1 1 1 3 4 3 6 7 11 5 2 2 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 2 26 29 11 4 5 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 95 95 d 1H J 64 | 94 94 d 1H J 64 | 79 78 m 2H | 70 69 m 2H | 38 38 s 3H | 20 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccnc2[nH]nc(C(F)(F)F)c12 | ir: 3 7 1 2 3 2 1 2 3 3 12 3 2 3 3 2 3 1 1 6 3 1 1 2 2 2 1 8 10 1 1 5 4 1 1 3 3 0 2 7 49 100 5 0 5 6 2 1 2 2 2 1 2 2 2 2 2 18 3 1 1 1 2 2 2 1 2 2 2 1 2 3 4 9 8 4 2 2 3 3 1 1 2 2 1 1 2 2 3 9 4 3 1 5 15 7 45 14 8 3 2 4 35 5 38 13 1 2 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 1 2 4 2 1 1 2 1 1 1 2 2 2 2 2 2 4 19 6 28 14 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 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 2 2 2 1 1 2 2 2 1 2 2 2 1 2 2 4 3 5 19 5 3 6 3 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 3 2 3 2 9 14 25 11 4 3 2 3 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 84 84 s 1H | 84 83 d 1H J 46 | 71 71 dt 1H J 8 46 | 27 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC1c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)CCC1O | ir: 1 1 2 1 1 2 3 1 3 1 2 0 1 1 2 1 0 4 2 1 1 1 1 2 1 2 2 1 3 2 4 6 2 2 1 3 2 1 5 9 18 100 20 14 11 5 2 1 6 4 2 1 2 2 1 1 1 9 3 2 1 1 3 1 3 1 1 0 1 2 3 1 1 3 3 4 3 1 1 2 1 1 1 3 2 7 14 17 4 2 3 0 1 1 0 1 1 1 1 2 1 1 1 3 2 3 0 1 2 1 2 2 5 8 6 3 4 9 3 2 1 1 5 6 4 5 2 2 2 1 1 2 3 14 8 6 12 9 2 1 0 1 8 7 2 1 6 6 4 4 6 10 10 12 8 5 1 0 1 11 3 1 0 7 4 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 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 1 0 1 1 0 0 1 1 1 1 1 0 1 1 1 1 1 1 3 1 23 25 11 7 2 1 2 2 6 7 1 2 1 1 1 1 0 1 1 4 11 32 6 4 2 9 12 3 2 1 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 88 88 s 1H | 79 78 m 2H | 78 78 dd 1H J 18 77 | 77 76 m 2H | 75 74 m 4H | 73 72 td 1H J 13 78 | 71 70 m 2H | 44 43 m 1H | 41 40 m 2H | 41 40 m 1H | 39 38 m 1H | 35 34 m 1H | 24 24 m 3H | 22 21 m 1H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOc1cnc2[nH]cc(NC(=O)C3CC3)c2c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 | ir: 6 19 3 3 2 2 1 9 8 6 10 4 4 3 10 4 5 5 3 9 9 3 8 2 2 2 3 15 5 8 18 41 16 14 7 11 12 22 11 48 12 4 4 7 4 4 4 9 6 2 7 9 19 40 15 6 8 29 29 3 8 13 11 1 2 5 6 5 3 4 2 3 2 4 2 2 1 2 5 3 2 1 2 2 16 8 8 4 2 8 15 2 7 4 10 7 27 16 6 8 2 3 1 3 3 2 4 7 4 4 5 5 31 15 14 22 15 11 4 9 4 11 18 10 4 3 3 6 6 6 11 14 3 3 5 5 17 3 5 7 5 5 6 10 31 72 17 19 9 97 15 11 7 2 3 47 5 13 29 9 22 38 6 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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 0 1 2 1 1 1 1 2 2 3 3 3 5 4 2 3 3 2 6 8 10 26 14 7 6 10 9 17 26 7 4 3 2 2 2 2 2 2 2 3 2 2 3 3 1 6 8 12 28 100 50 40 6 4 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 97 96 s 1H | 80 79 s 1H | 79 79 d 1H J 66 | 48 47 d 1H J 88 | 43 42 t 2H J 49 | 40 39 m 1H | 38 37 dd 1H J 20 117 | 37 37 t 2H J 49 | 35 34 m 2H | 35 34 m 1H | 34 34 s 4H | 24 24 p 1H J 56 | 20 17 m 3H | 16 15 ddt 1H J 63 92 127 | 14 14 s 8H | 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. |
CC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1 | ir: 1 4 3 7 3 1 1 5 3 5 2 2 7 2 1 7 2 2 1 2 5 1 0 1 2 1 5 4 4 1 0 2 5 0 3 2 1 2 1 1 2 1 3 2 3 4 1 1 2 7 2 3 3 8 41 37 3 3 5 8 4 16 14 2 3 2 1 1 2 9 19 4 2 1 1 1 0 0 1 2 1 1 5 1 4 19 28 13 12 8 2 3 10 7 2 2 3 2 4 7 11 12 2 8 3 6 4 4 6 2 3 2 1 1 1 1 2 4 15 19 8 9 8 4 2 3 4 11 100 14 36 17 3 4 3 6 1 2 3 11 2 17 6 3 2 15 7 2 2 19 6 7 31 9 3 1 1 2 1 0 1 4 34 14 2 3 1 1 0 2 3 1 10 0 1 1 19 2 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 1 1 1 1 1 2 1 3 3 3 5 3 2 1 0 1 2 1 1 3 6 7 3 52 22 71 97 32 43 9 5 7 3 4 3 1 0 1 2 1 1 1 2 1 1 2 4 2 1 8 21 13 5 2 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 85 m 2H | 84 84 d 1H J 48 | 79 79 d 1H J 22 | 78 78 s 1H | 78 77 m 3H | 73 73 dd 1H J 21 48 | 72 71 m 2H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1ccncc1C | ir: 1 5 7 8 5 13 17 4 4 6 8 6 4 7 12 20 23 19 16 5 4 13 22 13 9 11 7 4 4 6 8 8 11 40 25 13 19 11 12 1 6 12 14 6 8 14 7 11 8 9 5 2 5 13 11 9 8 10 3 1 3 6 3 1 4 8 6 6 8 10 16 13 42 43 25 20 11 8 4 1 6 7 3 4 8 9 8 14 30 35 15 12 17 13 11 8 11 8 2 3 6 5 1 3 7 5 2 5 9 6 14 100 81 64 20 17 13 9 6 14 12 7 4 7 9 6 3 8 12 9 9 9 11 6 3 5 6 2 2 5 5 2 7 10 7 5 9 14 10 3 3 7 12 16 12 8 7 7 13 84 100 8 4 6 4 1 3 6 3 0 3 6 3 0 3 6 3 0 4 6 2 0 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 5 4 1 2 5 4 1 2 5 4 1 2 5 4 1 2 5 3 1 3 6 3 0 3 6 3 0 3 6 3 1 3 6 3 1 3 5 2 1 4 5 2 1 4 5 2 1 4 5 2 1 4 4 2 2 4 4 2 2 5 4 2 3 5 5 1 2 6 7 4 7 9 6 4 7 8 7 3 9 23 19 20 27 23 34 23 27 25 11 5 5 5 3 3 4 6 3 2 4 5 2 2 4 4 2 2 4 5 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 2 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5; 1HNMR: 83 83 m 2H | 69 69 dt 1H J 10 43 | 27 26 td 2H J 9 63 | 24 24 s 2H | 17 16 qt 2H J 62 75 | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C=C/c1c[nH]c2cc(C#N)c(F)cc12 | ir: 10 16 14 9 20 13 7 5 9 5 7 7 34 21 6 7 8 8 10 10 26 6 6 7 20 35 3 6 6 4 4 12 9 7 55 19 5 4 5 4 29 6 4 5 5 4 4 5 4 3 4 5 4 3 4 5 4 1 6 6 4 3 5 9 20 20 9 39 81 8 7 8 8 12 7 14 6 4 8 7 9 8 57 34 25 6 4 5 14 6 5 5 4 7 4 3 5 7 14 11 5 8 21 7 5 6 12 20 75 9 11 21 33 12 4 6 39 15 10 7 6 6 5 7 11 11 8 6 14 10 4 4 4 6 5 5 4 4 5 9 28 8 36 9 7 6 7 4 8 41 5 1 12 52 31 14 6 7 5 5 5 4 8 5 4 5 5 14 7 5 4 3 4 4 4 4 5 4 4 5 4 1 58 0 5 6 4 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 4 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 4 4 5 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 6 5 5 5 4 5 5 6 5 5 8 6 5 10 23 55 21 100 25 34 24 20 8 4 6 6 6 4 5 4 5 4 4 5 5 5 5 5 3 6 7 5 4 96 37 18 5 5 5 5 3 4 4 4 3 3 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 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; 1HNMR: 81 81 d 1H J 163 | 78 77 m 2H | 77 77 d 1H J 69 | 63 62 d 1H J 161 | 42 41 q 2H J 61 | 13 12 t 3H J 61 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc(C(=O)O)ccc1N=C1SCC2(CCCC2)N1C1CCCC1 | ir: 0 1 3 1 2 3 4 3 3 3 4 3 1 3 5 8 9 17 7 12 6 36 77 11 6 3 1 3 2 1 1 1 1 1 1 1 2 2 1 2 2 2 2 2 3 2 1 1 2 2 1 0 2 5 13 9 2 2 1 2 2 4 3 2 2 2 2 4 4 2 2 1 2 3 0 3 24 16 10 12 3 5 5 2 2 3 3 2 3 1 1 1 1 1 4 1 1 1 1 1 2 1 1 2 2 3 2 2 3 3 4 3 5 5 6 3 16 4 24 6 7 2 2 2 13 4 2 2 3 5 4 3 4 2 2 2 1 1 1 1 2 11 3 3 4 11 7 17 3 3 19 4 2 1 1 4 1 0 0 1 1 0 1 4 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 2 1 1 4 2 3 1 2 2 2 6 13 5 4 35 9 4 2 1 1 0 2 1 10 100 3 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 80 79 dt 1H J 8 18 | 79 78 dd 1H J 20 84 | 74 73 d 1H J 86 | 40 39 p 1H J 47 | 29 29 s 2H | 28 27 qd 2H J 9 69 | 22 21 m 2H | 20 18 m 7H | 18 16 m 7H | 13 12 t 3H J 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC1=C(Br)C=C(Br)C(O)(Br)C1Br | ir: 2 17 4 2 1 2 2 2 2 2 2 2 1 3 2 1 1 4 25 2 2 1 1 2 2 2 1 10 11 8 4 2 2 3 5 2 2 2 2 2 2 2 2 3 2 2 2 2 2 1 2 2 2 2 2 1 3 3 2 2 2 1 2 2 2 2 2 4 4 9 8 4 6 5 14 5 4 2 5 4 4 8 24 93 38 12 2 2 3 2 1 2 17 10 2 4 26 14 7 8 7 3 4 2 2 2 2 2 2 2 10 3 1 1 2 1 1 1 1 2 2 2 5 3 2 1 2 5 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 12 2 2 1 2 3 2 1 1 2 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 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 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 2 1 1 1 2 2 2 2 2 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 2 1 2 3 2 2 5 5 3 3 4 20 22 3 2 2 3 7 4 5 11 100 51 0 5 4 2 1 2 2 2 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 74 d 2H J 11 | 50 50 d 1H J 9 | 44 44 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CC=CC1)c1cc2cc(Cl)ccc2[nH]1 | ir: 6 5 8 5 4 10 3 12 9 9 5 6 8 8 4 5 3 4 4 4 3 6 7 11 44 37 27 15 29 28 27 18 14 32 72 13 44 10 9 17 61 45 17 17 10 4 3 7 5 2 3 8 18 17 18 7 3 0 2 5 3 1 10 11 6 3 4 11 8 6 4 3 6 2 3 3 3 4 5 6 3 2 4 6 4 5 5 21 100 50 8 29 7 11 5 6 6 7 5 12 15 7 14 17 14 6 6 10 9 6 5 6 1 8 16 6 4 10 5 19 2 7 5 17 4 4 4 4 1 2 3 4 6 7 23 12 6 29 20 10 21 63 20 16 14 11 38 16 7 45 15 68 22 3 3 4 3 2 2 3 7 4 2 2 2 2 2 1 2 2 2 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 1 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 4 4 5 7 3 10 12 22 31 74 56 19 19 14 5 5 10 36 8 3 4 3 4 2 3 2 2 3 4 6 5 8 11 20 23 42 38 8 5 5 6 9 2 3 2 3 2 2 2 2 2 1 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 97 97 s 1H | 80 80 d 1H J 90 | 76 76 t 1H J 22 | 74 74 d 1H J 73 | 74 73 m 4H | 73 72 m 2H | 71 71 d 1H J 22 | 60 60 p 2H J 16 | 46 45 dq 1H J 71 88 | 43 43 dd 1H J 55 73 | 42 42 d 1H J 57 | 40 39 m 4H | 31 31 ddt 1H J 9 71 142 | 29 28 ddt 1H J 9 69 142 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc(C2OCCCO2)nc1 | ir: 4 6 8 12 9 7 7 7 5 6 6 6 5 6 7 5 5 6 6 5 5 6 8 6 5 6 8 6 5 7 7 8 7 8 11 100 15 8 7 7 7 7 6 4 5 9 10 18 6 9 7 0 24 38 22 24 7 7 11 8 12 6 6 6 6 6 7 6 9 13 9 16 9 19 75 15 13 5 6 6 6 6 11 7 6 6 6 15 17 7 6 6 16 18 20 6 7 6 6 6 6 6 6 6 7 11 14 8 7 6 9 8 9 7 8 12 36 15 35 13 14 6 6 7 13 14 6 7 6 6 6 6 7 6 6 6 8 19 59 7 6 7 6 6 6 6 7 41 11 6 10 46 11 7 6 6 7 10 34 20 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 5 5 6 6 6 5 6 6 6 6 6 6 6 6 6 6 5 6 6 6 6 6 6 6 6 6 6 9 9 7 7 7 6 6 8 7 25 42 15 8 15 55 13 23 11 7 6 6 5 6 6 6 6 6 6 6 5 6 6 5 5 6 6 6 5 6 6 5 6 6 6 5 5 6 6 5 5 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6; 1HNMR: 86 85 d 1H J 19 | 80 79 dd 1H J 18 82 | 77 77 dd 1H J 6 82 | 58 58 s 1H | 40 39 ddd 2H J 40 66 108 | 39 38 ddd 2H J 40 68 111 | 21 20 dtt 1H J 40 68 148 | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCCC1CNC(=O)c1ccc(Cl)nc1Cl | ir: 6 2 3 2 2 7 6 7 4 4 4 2 2 3 6 3 3 5 9 10 4 10 42 32 48 10 1 2 4 6 7 12 4 2 4 3 5 5 18 18 10 31 24 75 17 49 46 3 8 4 5 9 9 8 21 4 2 3 2 2 2 1 3 4 2 2 2 2 3 4 3 5 5 8 5 3 3 6 12 14 36 5 3 3 8 16 3 2 3 6 15 23 3 2 2 2 7 3 3 3 4 2 1 2 6 10 6 4 3 6 7 5 3 3 3 3 2 4 4 4 3 6 11 8 8 5 6 4 8 13 24 100 29 11 2 3 3 3 4 14 5 4 5 4 9 55 44 5 10 32 11 28 90 15 5 4 3 9 41 18 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 2 3 2 3 4 3 3 1 2 4 4 0 36 14 40 49 18 5 5 6 3 2 2 2 1 2 2 2 2 3 2 2 1 3 2 3 4 10 29 34 17 17 6 12 3 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 81 80 d 1H J 84 | 78 78 t 1H J 57 | 75 75 d 1H J 84 | 34 34 ddd 1H J 32 56 121 | 32 31 ddd 1H J 31 57 121 | 31 30 m 1H | 28 27 dq 1H J 75 123 | 26 26 tt 1H J 32 42 | 23 21 m 2H | 19 18 m 1H | 17 16 m 2H | 17 16 m 1H | 11 11 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)n1c(=O)n(CCCCCCCl)c2ccccc21 | ir: 0 2 13 2 1 4 4 5 1 3 5 1 1 2 1 3 2 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 1 2 9 4 4 3 8 10 5 74 75 6 9 6 0 1 2 2 1 1 1 1 1 3 7 1 1 4 2 4 2 4 18 3 1 2 3 6 5 4 49 15 5 4 4 1 1 1 1 7 1 1 1 0 0 1 0 1 3 1 0 0 2 1 1 3 4 6 4 3 2 4 5 13 11 7 10 9 8 4 3 6 7 10 14 4 3 9 9 4 7 5 2 5 7 1 2 1 3 2 1 7 46 12 3 9 2 3 19 1 1 1 1 1 0 1 2 3 6 42 9 100 19 5 8 6 3 2 1 1 1 1 1 1 1 0 0 0 1 1 1 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 1 1 0 0 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 1 0 1 1 1 1 2 3 2 7 11 4 3 3 4 2 10 23 5 9 18 7 7 54 19 15 3 2 16 2 1 1 1 1 1 1 1 1 1 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 dd 1H J 14 78 | 76 75 dd 1H J 14 77 | 74 73 td 1H J 14 79 | 72 72 td 1H J 13 79 | 53 52 dq 1H J 9 16 | 50 50 p 1H J 14 | 40 39 m 2H | 36 35 t 2H J 35 | 23 23 m 3H | 18 17 tt 2H J 34 75 | 17 16 p 2H J 66 | 15 14 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(NC(=S)NC(=O)c2ccccc2)cc(-c2ccccc2)c1 | ir: 1 6 10 4 1 6 8 4 0 7 11 5 6 12 11 6 5 8 8 4 4 8 8 10 8 9 7 4 4 11 18 11 9 11 11 4 7 8 10 2 12 75 62 10 8 12 8 3 11 28 53 57 34 20 10 2 6 9 5 1 5 8 5 2 8 9 8 12 18 19 12 12 10 10 4 5 8 9 9 16 10 8 3 2 6 7 3 3 7 7 2 3 7 6 3 4 13 7 4 7 13 20 6 6 10 6 2 8 9 5 2 7 9 5 1 5 9 8 2 6 17 12 3 8 10 4 3 6 9 4 2 7 8 6 5 16 10 4 3 9 10 25 59 26 33 14 18 23 13 19 58 38 16 11 16 12 13 13 5 8 6 32 8 10 15 3 5 8 5 1 5 9 5 1 5 8 4 1 5 7 4 1 5 7 4 2 5 7 4 2 6 7 3 2 6 6 3 3 6 6 3 3 6 6 2 3 6 6 2 3 7 5 2 4 7 5 2 4 7 5 1 4 7 5 1 4 8 4 1 4 8 4 1 5 7 4 2 5 7 4 2 5 7 4 2 5 7 3 2 6 6 3 3 6 6 3 3 6 6 3 3 6 6 3 3 6 6 2 4 7 5 2 4 7 5 3 4 7 5 3 5 8 6 6 12 17 23 74 59 21 7 5 6 9 4 3 6 9 4 2 6 8 4 3 8 14 9 3 10 13 19 54 100 14 6 7 6 6 4 4 6 5 3 4 6 5 3 4 7 5 3 4 7 5 2 4 7 5 2 4 7 4 2 4 7 4 2 5 7 4 2 5 7 4 2 5 6 4 3 5 6 4 3 5 6 3 3 6 6 3 3 6 6 3 3 6 5 3 4 6 5 3 4 6 5 3 4 6 5 2 4 6 5 2 4 7 4 2 4 7; 1HNMR: 78 77 m 2H | 76 76 m 2H | 75 75 m 5H | 75 74 m 2H | 74 73 m 2H | 71 71 t 1H J 21 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1c(O)cc(O)c(-c2cccc(OC)c2)c1CCOCCOC | ir: 58 20 22 7 3 3 2 2 1 3 2 3 4 5 4 5 3 5 11 6 5 4 3 1 2 2 1 3 4 6 3 1 4 3 2 1 1 1 2 3 3 2 3 3 3 5 11 25 31 0 2 4 3 4 2 1 4 1 2 3 3 2 4 4 7 23 21 9 17 37 31 13 5 6 5 3 6 5 10 6 28 82 100 51 10 4 2 8 21 11 8 3 1 1 3 5 1 1 1 1 1 1 1 1 1 2 2 3 3 2 2 1 4 5 5 6 2 2 3 3 1 2 1 4 17 12 5 3 2 1 1 2 2 1 2 4 7 2 6 5 20 14 2 1 1 1 3 1 0 2 1 6 6 1 5 5 4 1 2 9 3 5 21 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 1 1 1 1 1 1 0 0 1 0 0 0 1 1 1 2 2 2 1 1 1 1 1 2 1 2 1 2 2 3 4 3 4 2 1 3 5 8 5 14 79 34 5 4 3 2 4 4 77 94 3 2 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 2 2 1 1 0 0 1 0 0 1 1 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 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; 1HNMR: 84 84 s 1H | 74 73 t 1H J 79 | 71 70 m 2H | 70 69 ddd 1H J 13 22 81 | 64 63 s 1H | 62 62 s 1H | 40 39 t 2H J 62 | 39 38 s 3H | 36 36 t 2H J 46 | 36 35 m 2H | 34 34 s 3H | 29 28 m 4H | 12 11 t 3H J 74 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cc(F)c(Br)cc1Cl | ir: 7 12 9 6 8 14 9 11 0 6 6 6 4 4 5 3 3 3 6 4 4 3 5 6 7 10 5 4 2 4 2 4 4 5 3 2 2 5 5 4 5 4 3 2 2 3 2 2 2 3 3 2 4 5 6 3 5 4 3 2 4 5 5 11 4 3 6 57 29 44 13 7 3 2 2 2 3 3 3 4 6 9 9 5 52 74 91 100 50 57 38 27 26 17 15 18 13 4 3 3 4 3 2 2 3 3 2 2 3 3 1 3 3 2 2 2 5 2 1 2 3 4 3 3 3 3 6 5 3 2 2 2 2 2 1 2 14 21 12 3 2 2 2 2 2 2 2 3 4 4 18 30 10 3 2 3 2 1 2 5 7 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 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 3 3 3 3 2 2 2 2 3 3 2 2 2 2 2 3 2 3 4 5 5 25 22 23 5 2 9 5 5 74 33 94 5 4 1 4 3 2 1 2 3 2 2 2 2 1 1 2 2 1 2 3 2 1 1 2 2 2 2 2 3 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 76 76 d 1H J 43 | 71 71 dt 1H J 8 121 | 47 46 dd 2H J 9 59 | 29 28 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOCCOCCC(N)=NO | ir: 3 2 5 4 6 5 2 2 2 3 4 7 4 9 2 6 5 5 6 3 3 3 3 1 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 3 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 2 2 2 3 5 16 3 2 2 3 1 1 1 1 1 2 5 2 1 1 1 1 1 1 1 1 2 2 2 2 3 8 5 3 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 8 3 3 2 5 10 29 8 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 4 2 0 1 2 1 0 2 2 1 1 15 48 43 7 2 1 2 2 2 1 4 8 11 6 2 1 1 1 2 1 2 2 7 59 100 6 3 2 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 57 56 s 2H | 38 37 t 2H J 52 | 36 36 s 4H | 36 35 q 2H J 62 | 26 26 t 2H J 52 | 12 12 t 3H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1n[nH]c(C)c1SCc1ccc(Cl)cc1 | ir: 0 0 1 3 2 6 5 3 2 1 1 1 3 5 3 3 1 1 0 0 0 0 0 0 1 3 4 1 0 0 0 0 0 0 0 0 0 0 0 5 2 1 0 0 0 0 1 1 15 30 7 4 3 0 26 19 24 2 1 1 4 3 1 1 0 1 1 1 5 3 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 4 7 10 7 3 1 1 0 0 0 0 0 1 2 14 18 6 1 2 1 0 2 1 2 3 3 1 1 0 2 1 2 2 5 2 2 3 1 2 3 3 1 0 0 0 0 0 0 2 1 1 2 3 3 19 5 2 1 1 1 3 18 14 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 1 1 2 2 5 7 10 21 23 15 1 4 2 1 1 1 0 0 0 0 0 0 0 1 1 3 1 1 1 0 0 0 2 2 45 100 9 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; 1HNMR: 74 73 m 4H | 42 42 t 2H J 8 | 23 23 d 6H J 29 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCCC(C)(C)O | ir: 3 1 0 7 3 4 6 4 2 3 3 4 4 1 1 1 1 7 2 4 1 2 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 2 1 6 3 3 4 4 5 6 2 1 1 2 1 1 1 3 5 8 4 6 9 40 53 61 16 7 4 1 5 2 3 4 3 7 5 3 2 5 4 5 8 6 2 2 1 2 2 7 12 9 16 10 5 3 2 3 7 4 7 2 3 3 5 7 1 3 1 1 1 1 2 6 5 8 3 2 0 1 1 2 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 1 0 2 1 0 0 0 1 1 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 1 0 0 0 1 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 1 0 1 1 2 2 2 4 4 8 5 7 3 5 8 11 2 8 4 14 7 5 2 3 1 1 5 4 6 69 100 47 8 4 3 2 2 3 2 7 5 4 2 3 3 5 2 4 4 5 3 2 3 3 2 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 25 24 td 2H J 26 73 | 23 22 s 1H | 20 20 t 1H J 25 | 16 16 t 2H J 72 | 13 12 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@H](C)Oc1ccc(Cl)c(CBr)c1 | ir: 10 5 3 8 11 4 4 3 5 8 15 10 8 8 3 7 5 4 5 5 6 2 2 4 3 3 5 27 5 3 4 4 3 1 1 4 3 4 11 5 3 1 1 3 2 1 1 4 2 0 5 12 11 39 23 17 14 12 3 3 5 4 7 5 2 10 20 22 20 13 18 11 6 7 4 7 6 5 21 14 12 4 4 3 2 5 8 7 4 8 6 4 10 17 8 9 17 13 4 4 2 5 6 4 1 4 11 4 4 3 13 17 10 7 8 4 15 6 11 3 2 4 4 12 17 12 9 6 4 7 9 2 1 2 3 2 1 3 5 4 13 23 10 34 100 13 4 24 37 9 6 5 17 18 4 2 2 2 2 2 3 12 3 2 2 2 2 1 1 2 1 1 1 2 2 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 3 4 3 2 2 4 6 6 5 4 4 9 9 11 17 27 26 29 48 68 27 5 5 2 3 2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 74 73 d 1H J 87 | 70 69 dt 1H J 8 19 | 68 68 dd 1H J 22 86 | 50 49 q 1H J 63 | 45 45 d 2H J 9 | 38 37 s 3H | 15 15 d 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12 | ir: 4 4 4 5 3 4 4 4 3 3 3 4 4 4 4 6 10 5 5 5 4 3 3 3 5 9 30 21 8 3 3 4 4 3 8 9 5 11 20 21 24 21 69 21 15 9 6 4 6 3 3 3 3 3 5 5 4 9 3 4 3 2 3 4 3 4 5 6 6 6 3 4 3 3 3 4 4 11 16 12 11 4 4 4 2 2 3 7 9 6 4 5 5 3 4 4 6 9 20 5 3 3 4 4 6 6 5 10 8 17 11 7 4 4 5 4 3 4 3 3 3 3 3 3 4 5 5 10 8 3 3 3 5 12 9 12 4 3 3 3 4 5 10 39 20 2 3 9 14 4 4 15 8 1 6 100 92 17 11 3 23 31 4 0 2 5 3 1 2 4 3 1 3 4 3 1 3 4 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 3 3 2 2 3 3 3 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 3 3 3 2 2 3 3 2 3 3 3 3 3 4 4 3 4 6 5 2 7 22 8 16 21 14 4 3 4 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 4 5 6 7 13 6 3 3 3 4 3 3 3 3 2 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 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 3 2 3 3 3 2 3 3 3 2; 1HNMR: 97 97 d 1H J 68 | 83 82 s 1H | 77 76 dd 1H J 17 60 | 76 75 dd 1H J 16 53 | 75 74 m 6H | 63 62 dd 1H J 53 60 | 52 52 dp 1H J 18 53 | 40 39 m 1H | 39 38 m 1H | 23 22 m 1H | 21 20 m 2H | 20 19 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nccc2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)cc(Cl)c3)c12 | ir: 15 11 14 16 11 14 14 7 5 6 9 9 16 22 12 10 6 18 21 8 13 5 2 8 4 3 18 10 12 23 8 6 4 3 5 7 14 8 8 23 26 6 6 23 8 3 10 9 6 3 3 6 7 6 5 15 38 12 4 7 3 2 5 5 7 10 40 57 18 14 24 21 11 3 3 4 2 2 3 13 3 3 4 18 2 4 4 14 3 3 7 15 22 22 20 21 12 14 4 2 1 2 3 2 5 6 4 4 2 2 4 10 8 5 5 4 3 16 15 26 9 10 7 10 7 8 6 19 59 7 7 11 8 11 5 3 7 5 23 12 4 5 9 44 7 3 9 42 19 23 44 45 67 28 24 55 6 8 52 61 3 5 4 1 2 10 2 0 2 4 2 0 2 3 2 2 3 8 4 3 5 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 0 1 3 2 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 3 3 1 1 3 2 1 2 3 2 1 1 4 3 2 3 8 4 4 5 6 4 5 6 18 76 12 62 71 71 26 11 3 6 6 7 6 4 4 2 3 3 1 3 5 3 5 61 5 1 1 3 4 2 1 7 7 5 100 83 2 4 4 1 5 2 2 1 2 2 2 3 2 2 2 2 2 1 1 2 2 1 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 1 2 2 1 1 2 1 1 1 2 1 1; 1HNMR: 81 81 d 1H J 48 | 79 79 s 1H | 75 75 dd 1H J 22 79 | 74 73 d 1H J 79 | 73 72 ddt 2H J 10 21 132 | 71 71 dt 1H J 22 121 | 71 71 s 2H | 70 70 dtd 1H J 11 21 121 | 66 66 d 1H J 46 | 41 41 t 2H J 43 | 36 36 t 2H J 9 | 32 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(C3=C(c4cccc5ccn(C)c45)C(=O)NC3=O)c[nH]c2c1 | ir: 2 8 3 5 3 3 4 3 3 3 3 3 3 4 4 4 4 5 6 5 4 4 6 3 3 6 23 9 4 4 3 10 8 11 7 4 4 4 5 3 5 5 8 4 5 23 24 18 100 19 8 4 4 5 14 7 4 3 3 3 3 3 3 6 3 5 6 7 7 4 9 7 4 4 3 4 6 8 4 3 3 3 3 4 3 3 3 3 3 4 9 8 7 10 3 3 3 3 4 4 3 3 4 4 4 14 9 4 5 16 5 11 17 5 4 5 4 4 4 14 5 7 4 4 3 4 4 5 3 3 3 3 3 3 3 5 6 4 11 10 8 7 5 12 5 3 3 4 3 5 8 8 12 6 10 4 20 2 3 9 62 48 10 7 16 4 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 5 5 3 5 7 11 21 19 27 21 22 15 9 5 6 4 4 3 3 4 3 3 2 4 4 2 2 5 5 0 28 12 26 10 10 2 6 4 4 2 2 3 3 2 3 3 3 3 2 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2; 1HNMR: 78 78 d 1H J 82 | 78 77 d 1H J 71 | 77 77 dt 1H J 9 73 | 76 76 t 1H J 70 | 76 75 m 1H | 73 72 m 2H | 72 71 m 1H | 65 65 m 1H | 38 37 s 3H | 25 25 d 4H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(c2ccc(-c3cnc4c(c3)C(Cc3cc(F)ccc3F)CCN4)cn2)CC1 | ir: 9 4 11 8 28 14 14 10 9 14 12 9 8 5 7 15 10 19 14 8 3 4 4 3 2 2 3 5 5 8 6 2 3 8 8 65 45 31 34 11 6 1 6 2 2 3 3 2 2 1 2 7 11 20 65 13 14 12 9 12 4 3 2 3 7 6 24 10 15 18 9 1 7 3 2 5 4 1 2 6 21 5 5 19 20 7 6 3 10 20 3 5 8 4 5 10 4 14 5 11 6 4 5 6 3 4 9 7 5 2 2 3 8 5 4 3 5 5 13 11 11 14 5 10 5 6 7 13 14 9 2 9 3 3 3 4 3 4 8 11 36 52 63 44 18 20 7 4 21 100 14 7 14 11 13 16 4 5 16 85 7 5 1 1 3 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 0 0 0 0 1 1 1 1 3 2 1 2 1 3 1 2 3 8 10 7 24 65 33 7 3 7 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 7 16 28 76 35 28 20 16 6 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; 1HNMR: 83 83 d 1H J 19 | 82 81 d 1H J 16 | 78 78 dd 1H J 20 75 | 75 74 m 1H | 71 70 m 3H | 66 66 d 1H J 75 | 61 61 t 1H J 40 | 37 36 m 5H | 36 35 ddt 1H J 38 64 150 | 35 34 m 1H | 32 31 dddd 1H J 9 38 82 143 | 29 29 m 1H | 29 29 s 3H | 25 24 m 4H | 23 22 dtd 1H J 37 66 132 | 21 20 dtd 1H J 37 65 133 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC[C@@H](N)c1nnco1 | ir: 1 3 3 2 1 11 0 2 3 2 1 3 3 2 3 3 2 1 0 2 2 1 0 1 2 1 1 1 2 2 1 2 2 1 1 3 5 2 1 2 2 1 2 3 2 1 1 2 1 1 2 2 1 2 3 4 5 3 2 2 2 17 13 7 4 9 14 9 4 13 44 24 47 45 10 0 5 10 45 57 32 18 15 17 28 4 2 1 2 26 7 4 10 16 8 4 5 5 5 7 3 2 2 1 1 2 3 12 6 10 4 2 1 2 4 2 1 4 5 3 2 3 5 10 3 8 13 7 9 18 22 13 9 21 15 19 27 15 6 6 10 3 2 1 1 3 3 1 2 4 3 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 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 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 2 1 1 1 1 1 0 1 2 1 1 2 2 2 1 1 3 3 4 3 3 2 2 3 4 2 2 2 2 1 0 2 3 1 0 2 2 1 1 3 12 17 21 12 25 21 5 16 100 46 14 30 26 21 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 1 1 1 0; 1HNMR: 83 83 s 1H | 42 42 ttq 1H J 15 48 64 | 21 20 m 1H | 20 20 d 2H J 70 | 19 17 dqd 1H J 50 71 161 | 10 9 td 3H J 15 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc2c(cn1)COc1cc(Cl)ccc1-2 | ir: 6 6 4 8 12 8 21 7 5 4 4 6 6 11 23 21 25 13 6 5 7 10 7 14 10 4 4 5 5 4 4 6 14 13 11 7 6 5 5 6 7 8 15 9 18 7 6 5 4 4 7 8 8 5 48 0 33 6 7 7 5 4 5 8 7 10 23 29 84 38 23 17 24 15 21 9 5 6 6 6 5 4 5 7 13 5 6 9 11 7 6 6 7 9 46 32 40 5 8 10 3 4 5 4 3 5 8 7 6 8 6 5 7 12 10 10 4 7 10 8 9 11 6 5 4 4 7 8 12 11 8 5 5 5 9 10 17 11 23 3 5 7 7 17 24 68 58 10 11 6 8 12 15 19 23 24 12 9 7 22 17 21 5 4 4 6 5 9 32 31 15 6 5 5 4 4 4 5 5 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 5 4 3 4 4 4 3 4 4 4 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 4 3 4 4 4 4 4 4 4 4 5 7 5 9 5 5 5 5 5 6 5 6 7 6 9 9 5 16 44 66 100 87 69 44 17 6 4 6 7 5 3 5 5 4 3 4 5 3 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 4 4 4 3 4 5 4 3 4 5 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 3 4 4 3 3 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3; 1HNMR: 84 84 d 1H J 8 | 77 77 d 1H J 84 | 73 72 dd 1H J 22 84 | 73 72 s 1H | 72 71 d 1H J 21 | 51 50 d 2H J 10 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCCc2ccc(Cl)c(Cl)c2)CC1 | ir: 4 3 3 4 6 5 7 7 5 3 3 1 1 3 1 1 1 3 5 1 2 2 1 4 7 9 12 1 1 5 2 3 6 2 7 4 2 2 2 5 18 29 8 60 18 6 7 4 2 4 2 2 3 8 26 9 4 100 37 4 5 2 1 2 1 4 2 4 2 2 2 3 6 7 3 1 5 8 1 2 12 3 10 4 3 12 5 6 2 2 3 3 12 2 3 6 7 14 10 5 3 5 4 2 4 6 17 23 3 5 3 6 7 6 11 8 4 3 1 9 3 2 1 4 3 6 11 7 6 21 3 2 3 2 3 4 7 4 6 8 1 1 2 47 4 1 2 6 8 67 3 3 3 2 1 2 1 0 1 2 3 27 38 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 2 6 1 5 2 2 2 2 2 3 18 5 8 14 10 12 9 2 1 1 2 2 2 1 1 1 1 1 1 1 2 6 29 30 6 3 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 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 76 75 d 1H J 91 | 74 73 s 1H | 73 73 d 1H J 82 | 71 71 dt 1H J 9 20 | 70 69 ddd 1H J 10 21 82 | 67 67 d 1H J 93 | 45 44 p 1H J 51 | 42 42 dd 1H J 49 103 | 40 39 dd 1H J 49 103 | 30 27 m 12H | 27 26 dd 1H J 53 112 | 19 18 dddd 2H J 41 54 82 125 | 16 16 dddd 2H J 42 55 80 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Oc2ccnc(Nc3cccc(C(=O)NC4CC4)c3)c2)c(C)n1 | ir: 1 1 6 5 5 4 0 4 2 3 4 2 2 5 3 5 3 1 1 3 6 14 16 11 3 3 2 2 1 2 2 1 27 16 13 9 10 4 12 28 100 12 4 3 2 8 3 2 8 3 1 1 2 17 8 3 1 1 0 0 2 2 2 0 2 10 25 5 14 7 5 2 2 4 3 1 1 0 1 2 4 1 1 2 1 2 2 5 7 1 2 1 0 0 2 4 2 1 2 2 1 2 2 3 2 4 15 4 4 1 1 2 2 2 3 2 1 1 0 2 1 1 1 1 1 1 2 3 3 1 2 1 1 1 1 2 8 34 39 23 7 4 1 3 10 51 14 40 9 6 18 14 7 8 9 3 2 1 4 2 3 14 66 6 6 7 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 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 1 0 0 1 1 1 1 2 2 2 4 3 6 5 19 40 16 15 6 4 2 1 2 5 1 4 1 1 2 1 1 1 2 1 1 1 5 9 22 40 43 11 9 3 2 1 1 1 2 1 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 91 91 s 1H | 81 80 d 1H J 50 | 79 78 t 1H J 21 | 76 76 ddd 1H J 13 22 77 | 75 74 t 1H J 78 | 74 74 ddd 1H J 14 21 81 | 72 72 d 1H J 73 | 70 70 m 1H | 69 69 d 1H J 81 | 68 67 dd 1H J 21 50 | 65 64 d 1H J 22 | 31 30 dp 1H J 47 73 | 25 25 d 3H J 7 | 24 24 s 2H | 10 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(Cl)c(CO)cc1C | ir: 3 1 3 1 2 3 2 3 1 4 2 3 9 2 3 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 0 1 1 1 1 2 3 1 2 2 2 2 1 1 1 0 1 1 1 1 0 1 2 1 1 2 2 2 3 5 10 1 2 4 3 21 6 4 6 12 3 2 1 0 5 3 1 1 2 4 2 4 11 26 28 100 11 8 15 11 7 10 16 8 2 2 1 1 1 7 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 2 1 1 1 3 2 2 1 1 1 2 1 1 1 0 1 1 1 1 2 5 1 1 1 1 1 1 3 2 1 1 1 3 33 3 2 1 1 0 1 1 3 1 1 0 1 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 0 1 0 1 0 1 0 1 1 1 1 1 1 1 1 3 1 1 1 2 2 1 0 0 1 1 1 2 12 4 0 6 51 1 4 1 1 3 3 3 35 27 4 2 3 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 71 71 d 1H J 10 | 69 68 s 1H | 47 47 dd 2H J 9 59 | 38 38 s 3H | 28 28 t 1H J 59 | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#Cc1ccccc1 | ir: 1 3 7 10 8 12 13 7 4 5 2 4 4 2 9 6 13 6 3 11 4 6 9 18 24 17 14 3 3 6 3 1 1 2 1 1 2 10 1 3 2 1 9 7 3 5 3 2 2 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 2 1 1 6 6 2 2 1 2 4 3 2 3 4 1 3 3 1 3 4 9 17 32 5 11 29 50 8 6 5 5 0 2 4 3 7 19 7 3 2 1 4 5 1 9 8 1 3 1 1 1 2 1 1 0 1 1 4 4 3 4 1 1 1 0 0 0 1 1 3 8 0 1 0 0 1 1 4 5 1 1 1 0 6 0 0 4 9 0 1 1 1 2 47 12 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 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 2 1 1 1 1 1 1 2 2 1 3 2 5 2 3 4 3 3 3 21 7 6 5 4 5 11 30 100 76 7 6 5 2 3 1 2 4 14 1 1 1 2 1 2 2 1 3 1 3 3 93 6 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 7 | 76 76 m 2H | 74 73 m 3H | 71 71 s 2H | 59 58 ddt 1H J 7 15 45 | 54 54 d 1H J 60 | 54 53 t 1H J 45 | 52 52 d 1H J 46 | 47 46 m 1H | 42 41 ddddd 1H J 9 18 26 37 56 | 40 39 qt 1H J 10 36 | 39 38 dddd 1H J 17 35 44 121 | 36 35 dddd 1H J 17 35 44 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
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