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CC(C)(C)OC(=O)NCC1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2)C(=O)O1 | ir: 0 19 21 13 9 11 33 32 13 17 16 14 14 16 30 12 7 11 9 5 7 9 11 6 9 10 11 20 81 55 20 17 10 17 11 10 5 11 16 6 4 9 9 3 5 10 8 1 7 24 44 31 12 14 40 73 7 19 9 5 9 12 10 8 8 26 33 21 30 20 11 6 9 8 5 6 14 8 4 3 7 8 10 19 7 9 4 4 7 8 6 14 17 17 4 6 11 10 3 6 12 11 8 14 16 25 34 31 18 15 46 10 15 13 6 10 8 12 16 8 12 21 14 17 13 15 41 53 57 30 32 24 11 29 19 11 10 4 4 8 9 5 11 50 79 100 55 58 28 45 78 21 15 12 18 10 7 3 4 10 47 4 5 9 6 2 5 8 6 2 5 8 5 2 5 8 4 2 5 8 4 2 6 8 4 2 6 7 4 3 6 7 4 3 6 7 3 3 6 6 3 3 6 6 3 3 7 6 3 4 7 6 2 4 7 5 2 4 7 5 2 5 8 5 2 5 8 5 1 5 8 5 2 5 8 4 2 5 8 4 2 6 7 4 3 6 7 4 3 6 7 4 3 6 7 3 4 7 6 4 3 6 6 4 4 7 7 4 5 10 9 3 7 14 10 6 7 10 9 4 10 11 12 28 50 46 43 33 34 13 7 4 6 7 5 4 7 9 7 5 9 7 4 4 6 6 4 5 7 12 26 35 47 19 7 8 8 8 4 5 7 6 3 4 7 6 3 4 7 5 3 4 7 6 3 4 7 5 2 5 7 5 2 5 7 5 2 5 7 4 3 5 7 4 3 5 7 4 3 5 6 4 3 6 6 4 3 6 6 4 4 6 6 4 4 6 6 3 4 6 6 3 4 6 5 3 4 7 5 3 4 7 5 3 5 7 5 3 5 7; 1HNMR: 79 78 dt 1H J 9 73 | 74 73 dd 1H J 22 121 | 72 72 dd 1H J 21 75 | 72 71 dd 1H J 46 75 | 57 57 dt 1H J 9 73 | 54 54 t 1H J 66 | 48 47 m 1H | 42 42 dd 1H J 27 128 | 40 39 m 3H | 38 37 ddd 1H J 33 66 135 | 35 34 ddd 1H J 33 65 135 | 27 27 m 2H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)SSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O | ir: 7 7 1 1 3 2 6 4 8 5 6 9 14 9 8 7 5 6 6 11 31 45 28 5 15 23 11 4 4 3 2 3 2 2 3 8 3 19 29 9 42 22 26 21 21 13 7 4 3 2 3 2 5 2 2 2 2 5 3 4 28 5 3 1 2 2 8 5 18 39 14 5 1 3 6 8 9 12 35 21 46 18 8 5 7 20 5 3 2 2 3 2 2 2 4 6 8 5 3 5 2 2 3 13 7 7 7 2 36 9 11 2 2 4 1 5 11 5 6 8 15 15 12 6 8 28 13 11 9 19 13 22 39 48 19 6 8 19 4 10 9 8 45 31 8 22 22 7 4 1 2 7 4 23 3 0 1 1 1 0 2 3 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 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 1 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 2 1 1 1 1 2 2 3 2 2 1 2 2 1 3 5 4 11 11 17 12 1 8 26 11 3 8 4 6 1 2 7 9 23 7 8 19 40 13 23 8 9 4 13 13 99 100 13 39 27 24 8 2 3 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0; 1HNMR: 90 90 d 1H J 68 | 79 78 d 1H J 84 | 76 76 m 1H | 74 73 dd 1H J 15 77 | 72 71 m 3H | 45 45 dt 1H J 35 84 | 45 44 d 2H J 59 | 41 40 p 1H J 57 | 33 32 ddd 1H J 7 55 159 | 32 31 dd 1H J 35 132 | 31 30 ddd 1H J 7 55 159 | 29 28 dd 1H J 35 132 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC[C@H]1S[C@@H](Oc2cc(C)cc(O)c2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | ir: 2 5 8 3 1 3 3 2 10 12 6 4 6 9 7 5 22 6 5 10 5 10 9 4 3 7 4 15 1 2 8 1 1 1 1 1 1 1 1 0 1 3 3 2 1 1 1 1 1 1 4 3 9 2 1 1 1 1 1 5 4 4 5 6 6 5 9 10 6 19 7 5 5 8 4 2 2 2 1 2 3 6 1 0 2 1 1 0 4 7 7 5 2 2 2 2 5 7 4 9 18 8 15 6 2 7 7 3 1 1 2 2 2 2 1 1 3 5 2 8 5 7 2 22 7 8 6 7 8 3 1 1 1 1 5 13 2 1 1 1 1 3 2 3 100 5 1 3 2 4 1 1 1 0 0 2 2 5 1 0 1 5 1 1 0 0 1 1 1 0 1 1 0 1 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 1 1 2 3 2 2 2 2 2 3 5 5 6 4 6 6 9 18 12 6 3 9 3 5 4 5 19 3 1 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 1 0 0 0 1 0 0 0 1; 1HNMR: 66 66 d 1H J 25 | 65 65 m 1H | 55 55 dt 1H J 26 63 | 53 52 td 1H J 29 77 | 52 51 m 3H | 46 45 dd 1H J 55 106 | 43 43 dd 1H J 55 106 | 36 35 dtt 1H J 25 54 79 | 26 25 s 3H | 24 23 s 3H | 22 21 s 3H | 21 20 d 7H J 88 | 20 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2cnc3cc(F)c(F)cc3n2)c(-c2ccc(F)cc2)s1 | ir: 8 4 5 8 7 4 1 9 19 14 11 8 14 5 3 7 10 5 6 40 9 8 6 17 30 8 28 23 8 4 9 15 9 3 13 13 12 6 12 25 9 3 6 7 4 2 4 9 46 9 7 6 7 4 11 9 8 36 13 9 5 5 33 8 12 7 31 39 71 16 5 11 5 4 7 7 2 2 5 6 4 2 8 17 25 5 7 5 3 8 7 5 2 12 8 7 11 6 7 13 18 11 10 5 0 3 11 29 28 13 5 4 2 5 6 3 14 7 10 16 7 9 8 5 6 7 9 14 10 24 5 3 2 5 11 23 12 4 4 3 2 16 9 19 22 49 21 26 86 15 22 4 10 26 10 2 3 5 6 1 3 6 4 0 2 6 3 0 2 5 3 0 3 5 3 0 3 5 2 0 3 5 2 0 3 4 2 1 3 4 2 1 3 4 1 1 4 4 1 1 4 4 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 0 2 5 3 0 2 5 3 0 3 5 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 2 4 4 2 1 4 4 1 2 4 3 1 2 4 3 2 3 4 3 2 3 6 4 3 4 5 6 3 8 8 6 8 17 63 39 8 11 11 4 1 5 5 3 2 5 5 2 1 4 5 2 2 4 5 3 2 8 9 8 62 100 33 17 3 4 3 1 2 4 3 1 3 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1; 1HNMR: 79 79 s 1H | 78 77 dd 1H J 43 121 | 77 76 dd 1H J 43 121 | 77 76 m 2H | 72 72 m 2H | 66 65 t 1H J 62 | 43 42 td 1H J 32 40 | 40 39 ddd 1H J 40 62 139 | 39 39 dd 1H J 13 108 | 38 37 ddd 1H J 40 62 139 | 36 36 dd 1H J 33 108 | 29 29 s 2H | 16 14 m 2H | 13 13 ddd 1H J 43 51 71 | 9 9 ddd 1H J 53 60 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1c(C=O)c2cc(OC3CCCCO3)ccc2n1Cc1ccccc1 | ir: 5 4 7 3 17 16 11 15 3 4 3 2 1 1 2 3 1 2 5 3 1 2 4 2 2 9 9 4 5 4 6 4 7 6 6 5 9 7 6 55 16 12 4 6 7 17 6 12 9 6 1 0 4 22 100 14 15 6 4 2 4 6 6 38 6 16 26 21 9 32 15 58 13 12 22 13 12 5 9 12 21 11 5 1 3 2 1 2 9 14 7 3 3 3 2 3 4 4 12 9 4 3 4 6 30 30 21 8 4 12 9 10 10 14 7 6 7 7 11 6 7 18 7 11 6 3 5 14 6 16 8 10 4 3 13 23 5 7 3 2 4 10 8 23 8 8 39 4 3 7 2 8 44 56 8 4 4 2 49 6 2 1 1 20 6 1 1 2 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 1 1 2 2 0 2 3 18 4 4 4 8 5 3 7 7 5 7 11 7 17 82 59 68 60 41 35 11 6 4 2 5 7 2 5 2 1 1 1 1 1 1 1 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 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 72 m 5H | 72 72 m 2H | 69 69 dd 1H J 27 84 | 56 55 d 2H J 9 | 54 54 t 1H J 36 | 39 39 ddd 1H J 37 59 111 | 37 36 ddd 1H J 37 60 111 | 33 32 hept 1H J 63 | 21 20 dddd 1H J 37 60 85 143 | 19 15 m 5H | 14 13 d 6H J 62 | 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]1CCN(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)C1 | ir: 5 3 3 3 3 4 4 3 3 1 2 2 2 1 1 1 2 1 1 1 2 2 5 6 5 4 4 12 15 14 9 5 8 6 3 4 3 5 7 58 60 17 6 6 4 3 2 2 1 1 1 2 1 0 1 2 1 0 1 2 1 2 1 2 2 1 3 5 5 1 2 2 3 2 2 2 2 2 5 2 6 5 5 7 3 2 1 1 2 3 3 1 1 2 2 3 2 3 6 2 2 1 3 4 6 4 3 2 4 12 7 4 3 4 4 2 1 2 5 2 3 4 8 5 4 3 4 3 2 2 4 7 4 3 3 8 4 1 1 3 2 3 4 14 36 100 65 49 8 16 11 23 30 3 2 0 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 2 1 2 2 1 4 3 2 2 7 9 7 11 12 7 6 2 1 2 1 1 1 1 2 2 4 3 1 2 1 1 1 1 2 3 4 16 74 27 8 9 5 5 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 73 72 m 5H | 56 56 d 1H J 79 | 47 46 d 1H J 77 | 46 46 m 1H | 42 41 dddt 1H J 17 45 60 79 | 37 37 m 1H | 36 35 ddd 1H J 53 71 132 | 35 34 m 4H | 29 28 m 2H | 27 26 ddd 1H J 7 34 120 | 26 25 dddd 1H J 18 48 67 127 | 22 20 m 2H | 19 18 m 2H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1noc(C)c1-c1cn(Cc2ccccc2)c(=O)c2ncccc12 | ir: 3 1 1 1 1 1 1 1 3 5 1 1 1 2 2 5 6 1 4 3 1 3 2 2 4 1 1 1 0 4 9 20 48 10 10 10 4 2 8 21 100 11 4 4 3 2 1 6 2 2 1 3 1 1 1 1 0 0 1 1 1 0 1 5 11 8 7 2 6 7 2 2 1 0 1 2 1 3 4 2 0 8 4 1 5 6 4 3 1 15 5 2 1 1 1 1 1 5 4 2 2 4 2 2 1 2 2 6 11 24 5 3 2 1 3 9 26 18 2 5 3 3 2 1 0 1 1 1 1 5 4 1 1 2 6 19 11 4 6 7 11 7 21 12 8 11 4 2 1 1 2 7 20 3 1 1 1 1 0 1 1 1 1 0 1 3 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 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 1 0 0 1 1 0 0 1 0 1 2 2 1 1 1 1 1 1 1 2 2 3 1 9 10 10 12 30 39 13 3 17 2 2 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 0; 1HNMR: 87 87 dd 1H J 21 45 | 80 80 dd 1H J 21 80 | 78 78 t 1H J 9 | 74 74 dd 1H J 45 80 | 74 72 m 6H | 51 51 q 2H J 8 | 26 26 s 2H | 25 24 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(Oc3ccc4[nH]c(C)c(C)c4c3)ncnc2cc1OCCC1CCCCN1 | ir: 3 2 2 2 1 3 3 18 1 3 3 3 3 2 2 2 2 3 4 4 14 21 13 7 4 7 7 22 3 3 6 4 7 5 9 6 3 2 3 3 6 18 4 11 29 13 8 4 5 8 21 10 9 16 26 8 4 3 4 4 13 15 14 7 12 7 10 8 9 19 19 2 9 20 8 3 3 6 6 4 2 2 4 8 5 3 1 2 2 2 2 4 2 2 3 4 4 5 12 15 2 3 3 3 3 8 22 19 45 12 2 2 7 10 5 6 11 15 11 9 8 7 7 8 6 8 11 15 12 11 5 3 3 4 5 4 14 9 4 2 4 10 15 18 15 2 5 8 3 2 1 6 2 6 14 74 100 22 4 0 1 3 2 3 2 2 6 21 3 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 2 2 2 2 4 5 3 2 3 2 2 2 4 11 8 5 13 35 16 6 3 3 2 2 2 2 2 2 2 2 2 2 2 2 8 22 64 41 7 8 3 4 5 18 22 5 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 86 85 s 1H | 80 80 s 1H | 76 76 s 1H | 75 74 dd 1H J 27 73 | 73 73 d 1H J 27 | 73 72 s 1H | 72 71 d 1H J 71 | 42 41 dt 1H J 57 121 | 41 40 dt 1H J 57 121 | 39 38 s 2H | 30 30 m 2H | 29 28 ddt 1H J 33 55 134 | 27 26 ddt 1H J 34 55 134 | 23 23 s 2H | 23 22 s 2H | 20 19 m 1H | 18 17 m 1H | 17 16 m 2H | 16 15 m 2H | 15 14 m 2H | 14 13 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4ncccc43)ccc2n1CCN1CCOCC1 | ir: 21 18 21 12 38 19 20 6 4 22 27 6 4 4 4 1 4 2 2 1 0 5 10 2 8 7 3 10 6 16 9 8 7 3 6 2 12 16 13 16 38 19 17 4 1 2 3 1 3 7 25 1 2 11 64 97 3 3 4 5 6 7 8 1 7 18 4 16 23 67 23 12 14 29 5 2 2 3 8 4 5 12 67 7 4 8 7 6 8 5 18 5 5 5 2 5 4 4 4 3 5 13 7 3 13 8 4 6 17 8 1 4 3 3 5 3 7 6 10 3 18 11 10 12 11 11 11 20 3 2 2 2 9 17 15 8 1 5 3 14 3 3 10 2 3 13 29 1 1 12 9 9 15 17 19 6 8 18 70 38 67 16 4 2 2 33 3 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 1 1 1 1 1 1 1 3 4 2 3 2 2 1 1 2 10 22 12 21 77 100 50 7 7 4 3 2 1 1 2 2 1 1 1 2 2 1 1 4 2 4 4 39 26 18 28 16 5 2 1 1 1 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 dd 1H J 22 44 | 78 77 dd 1H J 22 79 | 76 75 m 2H | 75 74 m 2H | 73 73 dd 1H J 21 85 | 71 70 ddd 1H J 22 82 102 | 68 67 s 1H | 67 66 dd 1H J 22 121 | 52 51 s 2H | 39 39 t 2H J 62 | 37 37 m 4H | 29 28 t 2H J 62 | 26 25 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1ccc(S(=O)(=O)Nc2ccc3oncc3c2)cc1 | ir: 24 12 10 8 1 6 21 8 24 20 24 15 9 12 13 6 9 25 12 6 3 9 8 6 5 11 14 10 7 15 8 6 11 7 13 11 19 8 10 17 3 5 5 1 2 4 4 1 4 7 10 5 4 16 10 82 26 9 7 1 4 8 5 0 17 5 4 5 7 8 10 2 3 4 3 2 4 4 4 5 3 23 13 64 40 7 3 19 29 14 9 21 30 17 17 18 5 5 5 17 37 17 7 20 6 4 3 38 51 4 0 4 7 6 4 4 5 4 9 8 11 19 11 12 14 8 2 7 11 16 22 10 6 2 1 3 4 2 2 4 8 6 5 6 6 4 12 53 31 7 7 62 7 3 48 11 4 2 2 3 7 5 2 4 5 0 3 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 2 3 2 1 3 3 1 1 3 3 2 1 3 3 1 1 3 3 1 1 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 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 1 2 3 3 1 2 3 3 2 2 4 3 2 2 4 3 3 3 4 3 2 4 4 4 13 11 21 55 56 37 16 6 4 4 4 2 3 3 4 3 1 3 3 2 2 3 4 5 2 6 4 5 5 4 100 82 46 21 9 1 2 4 4 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 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 83 83 t 1H J 20 | 83 82 d 1H J 18 | 80 80 s 1H | 78 78 m 2H | 76 75 d 1H J 88 | 75 75 dd 1H J 21 89 | 73 73 dt 2H J 9 91 | 27 26 tt 2H J 9 64 | 17 16 qt 2H J 64 76 | 10 9 t 3H J 76 | 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](COC(F)F)C(=O)NCc1ccc(F)cc1 | ir: 2 7 4 4 1 1 1 2 8 7 4 1 1 6 17 5 1 1 1 1 1 1 1 3 2 2 10 11 2 5 4 14 7 49 17 51 15 10 11 12 12 11 21 7 2 3 4 2 4 3 3 3 6 18 15 28 6 10 3 3 8 3 1 2 5 2 2 1 7 4 1 3 2 2 3 16 47 1 4 2 0 0 1 1 0 2 3 2 0 0 1 1 0 2 4 2 2 12 7 2 1 1 1 1 0 1 3 2 1 1 1 1 0 1 1 2 1 5 5 5 2 6 4 7 6 5 3 3 3 3 4 2 1 1 1 1 0 2 2 2 1 27 100 25 4 11 27 9 13 35 6 2 2 1 1 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 2 2 1 1 1 0 2 2 2 4 7 4 12 16 6 2 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 4 5 12 50 15 4 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 4H | 72 71 m 2H | 66 66 s 0H | 60 59 d 1H J 81 | 49 48 dt 1H J 68 81 | 45 43 m 2H | 40 39 ddt 1H J 29 68 126 | 38 37 ddt 1H J 29 68 123 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1 | ir: 1 3 4 2 2 3 5 4 2 6 6 2 3 4 4 2 3 3 7 6 4 6 10 8 11 5 6 3 3 4 5 6 6 8 6 36 22 29 4 0 2 3 2 2 3 5 5 2 5 6 4 6 12 26 27 20 17 11 11 8 5 4 5 1 3 5 9 4 3 6 3 1 2 2 3 2 3 3 1 1 4 10 3 1 2 6 3 4 3 3 2 2 4 5 3 4 8 6 5 4 4 5 4 3 3 3 1 6 12 5 3 3 5 3 3 2 3 3 1 4 4 7 5 7 14 8 7 6 6 5 2 2 3 2 1 2 2 2 3 2 2 4 7 11 29 100 56 42 40 16 30 12 9 6 3 4 2 1 1 3 2 1 2 3 2 0 1 3 1 0 2 3 1 0 1 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 2 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 2 1 2 2 2 1 1 2 3 2 5 3 2 2 8 8 5 6 18 13 37 77 52 13 7 3 3 6 2 2 2 3 3 2 2 3 2 2 2 3 2 5 5 23 20 14 7 9 7 4 3 3 1 2 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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: 76 75 ddt 2H J 8 35 80 | 74 73 m 2H | 73 72 m 2H | 69 69 m 2H | 59 59 q 1H J 53 | 51 50 t 2H J 9 | 43 42 dd 1H J 37 124 | 40 40 dd 1H J 37 124 | 32 31 tt 1H J 37 48 | 28 27 m 4H | 25 25 dd 1H J 49 157 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1c(N2CCOCC2)n[nH]c1N | ir: 12 36 39 37 41 13 8 13 8 16 15 7 12 8 7 5 7 4 4 9 7 3 2 4 5 3 3 4 5 3 4 7 4 5 7 6 6 5 10 27 10 3 3 6 4 12 41 100 93 27 12 5 13 17 3 5 5 1 3 4 3 0 3 4 4 0 3 5 3 2 3 5 20 14 6 5 2 1 3 4 2 1 4 10 7 3 7 4 4 15 17 9 5 4 8 12 4 4 7 8 3 15 19 6 1 2 5 3 1 3 5 6 9 11 7 11 11 7 6 5 1 3 4 3 2 4 7 6 6 4 5 2 1 4 5 2 2 12 30 4 1 4 12 5 2 3 3 1 2 54 20 19 17 3 4 3 3 4 22 44 67 28 7 1 2 5 3 0 2 4 2 0 2 4 2 1 2 4 2 1 2 4 2 17 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 1 3 3 1 2 3 3 1 2 4 3 1 3 4 4 1 3 4 3 1 3 6 6 3 3 4 3 1 3 4 2 1 3 5 2 1 3 4 2 1 3 4 1 60 44 5 5 5 5 19 14 4 7 6 4 26 74 4 3 3 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 3 3 2 1 3 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 54 53 s 2H | 39 38 m 4H | 37 35 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(O)ccc1F | ir: 4 2 3 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 14 3 1 0 1 1 1 0 1 3 1 1 1 1 3 1 1 1 1 1 1 1 2 1 0 1 2 100 8 35 2 2 2 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 4 2 2 2 1 5 3 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 5 1 1 0 1 1 7 14 19 6 3 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 93 s 1H | 74 73 t 1H J 32 | 72 72 m 1H | 69 68 dt 1H J 34 97 | 39 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)CC(C)(C)O | ir: 3 2 0 2 5 3 3 4 4 3 3 16 24 13 6 14 18 7 4 3 3 3 2 4 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 0 2 5 3 1 1 2 1 1 2 4 4 4 2 3 2 9 7 5 4 1 2 2 2 1 2 4 4 6 7 7 7 7 16 12 8 3 9 5 3 2 4 8 5 6 9 8 4 3 3 2 1 1 2 3 3 11 17 12 1 2 3 1 0 1 3 1 0 2 4 3 0 2 2 1 0 3 5 2 4 4 3 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 5 5 2 2 2 1 1 1 1 3 34 100 28 2 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 28 28 s 1H | 27 27 s 2H | 23 23 s 6H | 13 12 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(OC(=O)OCC(=O)N(C)C)OC(=C1C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 | ir: 11 8 7 6 6 7 12 8 8 7 8 8 8 13 9 14 12 11 6 7 6 6 6 6 6 7 8 9 8 6 8 10 7 8 16 8 7 6 7 8 9 11 18 28 8 6 6 6 6 6 11 6 6 5 6 7 9 6 6 6 7 7 6 6 6 7 9 16 18 10 7 7 7 9 9 6 9 9 6 7 6 6 5 7 6 7 6 6 5 6 5 5 6 8 6 6 6 7 6 6 6 5 5 5 6 5 5 6 12 8 9 7 9 10 6 9 6 7 7 6 6 9 6 6 7 7 9 8 7 6 6 22 7 8 6 6 10 6 6 5 8 5 5 6 9 6 28 5 9 10 13 5 7 10 7 55 7 19 9 4 100 0 5 10 6 4 5 6 6 4 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 5 5 6 6 6 6 6 6 5 5 6 7 7 8 6 6 10 12 19 13 10 6 6 5 5 5 5 5 5 5 6 5 6 6 13 6 6 6 5 6 6 6 6 6 6 7 13 75 11 7 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 80 80 d 1H J 44 | 77 77 dd 1H J 16 62 | 77 76 dd 1H J 17 54 | 75 75 d 1H J 121 | 72 72 dd 1H J 55 62 | 71 70 s 2H | 70 69 q 1H J 53 | 49 49 s 2H | 30 29 s 5H | 16 16 d 3H J 51 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOC(=O)N/C(=N\n1cnnc1)c1ccc(Cl)cc1Cl | ir: 14 9 6 6 19 10 1 5 8 4 6 3 3 2 3 2 1 11 1 2 2 5 4 2 2 2 2 1 1 1 1 1 4 4 2 2 4 4 3 4 11 5 6 7 9 61 45 18 5 4 4 5 4 32 32 8 2 4 3 6 4 17 3 4 4 11 4 12 5 2 2 1 2 1 3 2 6 3 1 1 2 2 9 72 5 2 2 3 5 2 1 1 1 2 1 1 1 3 3 1 2 2 5 3 3 3 6 7 9 5 6 3 2 2 2 2 6 5 4 10 2 4 10 5 15 2 4 1 2 1 4 3 31 1 1 3 2 2 1 2 3 8 8 3 2 4 5 4 98 7 4 44 43 8 3 4 3 1 8 3 28 3 3 4 2 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 4 2 2 2 2 2 2 2 2 2 5 2 13 27 6 6 5 2 2 4 2 0 2 2 2 1 4 3 1 0 2 2 1 2 5 5 8 15 100 11 8 4 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 89 89 s 2H | 88 87 s 1H | 78 77 d 1H J 81 | 75 75 d 1H J 21 | 72 72 dd 1H J 21 81 | 41 41 t 2H J 68 | 17 16 p 2H J 69 | 14 13 h 2H J 70 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2o1 | ir: 1 3 6 4 2 5 7 18 2 2 2 1 1 1 2 3 4 2 4 8 24 16 7 1 2 2 2 1 1 3 3 2 3 7 5 5 7 4 3 1 9 17 16 6 6 7 5 7 3 5 4 4 3 5 15 34 39 7 3 0 2 3 2 1 3 2 2 10 12 5 1 1 2 4 2 2 2 4 1 1 2 2 1 4 3 5 8 2 1 2 10 2 3 2 1 2 3 2 15 17 11 25 6 2 1 5 5 1 2 2 4 8 30 8 1 2 2 1 2 4 3 3 3 3 25 15 9 4 4 1 1 2 3 1 0 12 23 5 2 3 4 3 4 11 23 28 15 10 16 20 8 61 31 4 2 3 5 2 2 3 1 2 1 3 21 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 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 4 5 16 100 45 17 6 5 5 3 2 1 1 2 1 1 1 2 1 0 1 2 1 2 2 6 9 34 44 14 7 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1; 1HNMR: 93 93 s 1H | 79 79 m 3H | 77 76 m 4H | 76 75 m 6H | 40 40 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCC(O)Cc1ccc(OC)c(OC)c1OC | ir: 1 2 0 1 1 1 3 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 1 4 1 1 1 2 1 3 0 0 0 0 1 1 1 1 0 2 1 1 0 0 1 1 0 1 3 7 9 6 7 4 1 2 1 0 1 4 4 3 1 1 1 6 1 12 8 6 4 2 1 2 2 1 1 2 3 4 7 3 19 18 3 4 5 7 3 1 1 2 2 1 1 1 1 2 1 4 4 3 2 2 2 0 0 1 1 1 2 1 1 1 2 1 2 3 2 2 1 1 1 1 1 1 1 2 1 1 0 0 1 3 2 2 1 1 1 2 6 1 1 1 1 0 0 0 0 1 2 0 1 0 0 1 2 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 2 2 5 2 8 4 4 4 17 7 4 8 3 5 3 9 100 17 5 2 3 1 1 1 1 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 68 67 dt 1H J 9 88 | 66 65 d 1H J 88 | 58 57 ddtd 1H J 18 84 111 167 | 52 51 ddt 1H J 13 24 165 | 51 50 m 1H | 40 39 m 1H | 39 38 m 8H | 32 32 d 1H J 64 | 31 30 ddd 1H J 9 81 150 | 28 28 ddd 1H J 9 81 148 | 24 23 dddt 1H J 14 71 85 146 | 22 21 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCOCOc1cc2ccc(-c3ccc(CO)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2 | ir: 4 5 6 5 3 7 4 3 3 19 11 15 16 5 7 6 4 3 4 2 2 11 3 4 5 9 3 5 4 3 4 2 2 4 2 2 2 2 2 3 3 2 4 2 3 4 6 4 16 7 8 5 11 29 8 13 26 13 14 10 8 6 6 13 10 23 31 28 36 36 61 31 26 30 38 12 7 5 8 8 3 8 12 10 31 39 63 47 49 50 9 8 8 6 13 10 8 3 2 2 5 2 5 7 7 16 6 15 6 12 6 17 11 7 8 5 2 5 5 10 5 5 21 8 8 9 7 8 13 10 3 2 2 3 4 10 2 2 1 1 1 2 2 8 28 13 14 8 19 20 5 3 5 3 1 1 4 3 8 5 52 4 5 2 1 2 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 4 3 2 9 8 16 16 13 11 12 8 5 5 26 15 68 58 100 27 14 7 7 11 5 16 32 3 5 7 3 0 3 3 1 0 2 3 2 1 2 2 2 4 10 7 2 2 3 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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: 81 81 t 1H J 21 | 80 79 dd 1H J 22 80 | 77 77 dd 1H J 16 80 | 76 76 m 2H | 75 74 d 1H J 21 | 74 73 dt 2H J 9 83 | 71 71 d 1H J 17 | 51 51 s 2H | 46 45 dt 2H J 9 57 | 38 37 t 2H J 47 | 36 35 t 2H J 47 | 34 34 s 2H | 28 27 t 1H J 57 | 22 22 d 6H J 48 | 22 21 hd 3H J 45 54 | 19 18 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CN(Cc1ccc(C)nc1C(=O)OC(C)C)S(=O)(=O)c1ccccc1 | ir: 7 8 6 8 6 6 5 4 5 10 5 7 5 5 1 3 8 17 4 3 14 3 2 2 2 1 1 4 9 14 7 10 5 2 4 5 28 8 13 7 41 6 3 7 12 3 2 5 3 2 3 6 10 10 4 4 6 5 1 2 2 1 9 8 28 14 3 3 2 4 6 4 1 1 5 5 7 22 7 18 16 5 8 4 12 43 12 9 12 59 12 6 2 3 3 3 2 4 4 7 7 4 6 4 4 2 4 3 5 4 5 7 3 4 5 3 4 3 6 11 18 11 5 3 8 4 5 3 2 5 5 3 0 4 13 43 4 28 27 4 4 2 13 22 8 5 3 2 2 2 4 14 11 3 1 1 1 3 4 4 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 2 2 1 2 2 3 2 1 2 3 5 3 4 6 13 7 10 100 21 11 3 4 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 tt 1H J 15 75 | 78 77 dq 2H J 16 90 | 77 76 m 3H | 72 71 dq 1H J 8 81 | 53 52 hept 1H J 57 | 49 49 d 2H J 7 | 40 39 s 2H | 37 37 s 2H | 26 26 d 3H J 7 | 13 13 d 6H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1cccc(C(F)(F)F)n1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O | ir: 3 6 3 2 0 10 2 2 1 1 3 1 0 1 1 2 1 2 1 1 0 1 1 0 0 6 6 1 2 4 10 1 3 3 7 2 1 2 3 1 3 4 63 24 8 59 18 77 31 67 12 5 4 1 2 5 1 0 1 1 2 1 1 5 4 3 5 1 1 2 2 3 1 2 13 26 3 6 3 10 8 2 5 4 1 2 1 1 2 2 1 1 1 2 2 16 7 10 17 9 5 2 1 2 5 8 24 2 1 1 1 2 6 6 25 5 0 1 2 2 5 2 1 2 6 9 10 4 6 6 14 6 2 3 2 5 9 58 9 14 16 1 2 6 1 1 3 4 4 13 11 7 23 17 15 42 25 1 1 3 7 30 9 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 2 2 3 2 3 5 16 16 100 19 14 14 3 3 2 1 2 1 1 1 1 0 1 1 1 1 1 1 0 0 0 0 1 0 0 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 84 dd 1H J 16 83 | 84 83 t 1H J 9 | 80 80 m 2H | 80 79 m 1H | 76 75 m 3H | 73 72 m 3H | 52 51 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(NC(=O)Nc2ncc(SCCN(C)C)s2)c(C(=O)C2CCCC2)c1 | ir: 9 6 0 3 2 1 0 5 10 9 6 4 1 4 2 2 2 1 0 1 2 1 1 2 1 2 2 2 2 2 1 3 2 2 1 2 3 1 6 18 7 3 3 10 6 15 23 53 7 3 3 1 3 7 33 2 5 2 2 1 2 2 1 1 3 3 2 1 2 2 1 5 2 3 2 0 0 1 1 1 4 5 1 1 3 4 2 2 3 3 2 4 6 4 1 3 5 3 3 4 9 7 3 3 13 7 11 2 5 7 15 13 2 3 4 5 1 3 2 2 2 2 4 2 2 3 1 1 1 1 5 3 2 2 1 0 1 1 1 2 1 4 16 12 5 1 1 9 6 16 26 30 44 13 54 58 9 4 5 5 3 2 2 5 3 1 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 2 2 2 1 1 2 1 1 4 4 2 11 26 19 6 3 3 1 1 1 1 1 1 1 2 1 1 3 4 1 2 3 4 3 4 21 100 95 41 5 5 3 3 0 1 2 2 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 98 97 s 1H | 84 84 d 1H J 81 | 81 81 s 1H | 75 75 dd 1H J 7 22 | 72 72 m 1H | 33 32 t 2H J 65 | 32 31 p 1H J 50 | 27 27 t 2H J 65 | 24 23 d 9H J 25 | 20 19 m 2H | 18 16 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(Cn2cncc2C)cc(C(C)(C)C#N)c1 | ir: 9 6 7 14 7 6 2 2 3 5 1 2 2 2 1 1 2 1 1 1 7 3 3 2 5 2 1 2 3 2 10 4 46 5 12 11 15 14 11 2 2 2 3 1 5 4 10 5 5 17 43 4 6 5 2 1 1 0 1 2 6 15 7 9 4 11 13 28 26 28 8 2 6 3 3 4 4 2 1 2 1 1 1 6 14 3 2 4 6 5 2 3 2 4 8 15 28 9 6 9 7 6 3 15 4 2 1 1 2 1 4 5 5 6 26 11 9 14 11 36 17 11 10 20 10 5 11 41 9 11 14 10 19 10 8 11 9 11 3 1 2 1 1 0 2 3 3 20 16 2 2 2 1 2 2 1 1 1 0 0 0 1 4 2 1 1 1 2 1 0 1 0 1 1 1 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 2 4 10 15 3 1 1 1 2 5 5 7 7 13 36 59 84 9 11 100 39 55 64 16 7 1 1 2 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 80 t 1H J 22 | 79 79 tt 1H J 9 21 | 76 76 dt 1H J 8 17 | 74 73 tt 1H J 8 20 | 68 68 dd 1H J 9 15 | 52 52 q 2H J 9 | 39 39 s 3H | 23 23 s 3H | 18 17 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(S(=O)(=O)Cl)cc1OS(C)(=O)=O | ir: 6 3 3 5 11 5 12 10 13 7 12 3 3 3 1 3 3 3 1 3 6 6 17 4 15 3 6 3 1 1 1 2 2 5 20 2 4 4 3 3 3 0 1 1 1 0 1 2 6 2 1 1 1 1 11 10 3 15 12 3 3 0 3 16 24 14 2 4 5 2 2 8 42 24 4 4 1 0 2 4 5 3 11 100 77 9 0 16 27 10 8 5 0 1 1 2 1 1 6 28 18 15 16 3 7 1 1 1 0 0 1 1 0 0 1 1 0 2 5 3 3 13 14 3 76 5 2 2 1 1 1 0 0 1 1 1 0 1 1 0 1 2 4 13 1 0 1 0 1 12 3 1 1 2 1 0 0 1 1 1 1 2 1 0 0 1 1 0 0 1 0 0 0 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 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 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 0 1 0 0 1 1 0 1 1 0 3 1 1 1 0 1 1 1 0 1 1 1 1 2 15 14 12 17 29 24 3 2 1 1 1 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 78 77 dd 1H J 22 97 | 77 76 d 1H J 22 | 73 72 d 1H J 96 | 38 37 s 3H | 32 32 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(F)cc(C(=O)O)c1 | ir: 3 5 4 3 4 3 3 3 3 5 6 8 7 7 5 5 14 14 6 19 70 74 100 21 4 6 6 7 11 13 7 8 3 4 4 4 3 3 3 3 3 4 3 3 3 3 3 3 3 4 4 6 4 4 3 3 3 4 4 3 3 3 3 3 7 17 34 37 27 19 5 9 6 7 5 0 20 56 97 22 3 3 5 4 5 6 18 10 8 4 4 4 3 3 4 3 3 4 6 4 3 3 3 3 3 3 3 4 14 7 4 3 3 3 3 3 3 6 15 9 6 4 5 3 3 5 7 26 6 4 3 3 3 3 3 3 3 3 4 3 3 4 4 4 16 71 39 7 4 3 4 21 25 4 3 3 3 3 4 11 7 6 8 6 3 3 3 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 8 18 38 12 11 7 5 6 5 4 4 9 36 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 76 76 dt 1H J 20 121 | 73 73 t 1H J 22 | 68 67 dt 1H J 22 123 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)Cc1cc(F)cc(C=O)c1 | ir: 6 4 3 4 21 13 6 8 4 3 2 3 3 8 6 3 5 2 1 2 2 1 1 3 3 9 13 4 4 3 5 17 24 15 7 5 3 2 2 2 2 3 3 3 2 3 3 5 3 0 2 4 3 0 3 7 4 4 31 95 19 10 13 16 16 11 12 24 26 30 13 2 4 5 2 4 5 5 3 1 11 3 6 37 41 7 4 13 19 6 5 19 41 46 59 28 24 11 18 15 10 6 1 3 12 2 5 5 1 2 3 2 1 1 2 2 2 4 4 5 6 2 2 5 9 17 41 35 7 6 7 7 4 4 3 2 2 2 2 2 1 2 1 2 3 11 11 62 77 13 4 6 35 11 3 1 1 2 2 7 11 3 3 1 1 2 1 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 2 2 2 1 1 2 2 1 1 2 2 2 4 3 2 1 1 3 2 0 2 3 2 0 3 6 4 13 100 48 49 18 17 11 9 5 2 1 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 99 98 s 1H | 77 77 td 1H J 9 22 | 76 75 dt 1H J 20 121 | 71 71 dtt 1H J 9 20 121 | 36 36 d 2H J 9 | 23 23 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@H]1C[C@@H](C(=O)NCC#N)N(c2cc(Br)ccc2Cl)C1 | ir: 1 1 1 5 4 2 4 5 7 1 2 2 3 2 3 2 8 6 3 2 2 3 2 2 6 3 12 38 17 13 9 7 4 1 4 7 73 7 34 74 12 3 3 3 3 5 2 1 2 0 1 2 2 3 45 6 7 5 9 19 2 4 2 2 4 6 9 16 3 5 7 8 6 5 11 5 6 5 2 1 1 1 1 2 1 4 7 3 4 7 6 9 12 14 5 11 4 2 5 3 4 3 6 19 5 2 3 2 1 1 2 2 1 2 9 5 2 10 9 18 9 20 5 8 5 4 3 3 7 2 3 1 1 1 1 1 1 1 2 2 6 18 9 18 10 82 39 40 18 7 5 4 10 6 2 1 1 1 1 0 6 1 0 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 1 6 2 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 2 2 2 3 2 4 3 2 3 4 6 1 6 5 12 11 21 100 21 7 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 9 17 16 15 43 50 12 10 6 2 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0; 1HNMR: 75 74 t 1H J 38 | 73 72 dd 1H J 21 80 | 72 72 d 1H J 79 | 69 69 d 1H J 22 | 43 42 ddt 1H J 17 46 64 | 41 40 m 2H | 40 39 ddd 1H J 20 27 113 | 37 37 dd 1H J 43 113 | 22 20 m 2H | 18 17 dt 1H J 64 128 | 9 8 d 3H J 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Br)c(CN)c1C | ir: 0 1 0 1 1 1 0 1 0 0 0 1 2 1 2 1 1 1 2 3 1 2 3 2 1 2 1 1 0 2 1 1 1 0 0 0 0 0 1 2 1 0 0 1 0 0 0 1 2 2 1 3 3 11 5 3 4 4 1 7 7 25 20 5 2 0 6 7 6 8 36 26 54 20 14 5 3 4 2 5 4 18 3 1 1 1 0 0 1 1 0 0 2 2 1 13 1 3 3 3 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 2 4 8 9 4 3 9 12 10 17 19 14 24 12 12 14 10 22 6 13 4 3 2 3 21 8 2 2 1 2 1 1 1 1 1 5 1 0 0 0 0 2 3 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 1 1 1 1 1 1 2 1 3 2 5 5 20 7 20 5 2 1 2 1 0 2 3 2 2 9 14 25 43 19 19 9 6 6 8 100 19 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 d 1H J 86 | 67 67 d 1H J 86 | 40 40 t 2H J 62 | 38 38 s 3H | 22 22 s 3H | 18 18 t 2H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1 | ir: 8 13 11 8 16 19 8 11 2 14 22 7 7 9 6 5 5 7 9 5 6 3 3 3 3 5 6 3 3 3 4 4 6 5 8 7 5 6 31 28 5 4 5 4 3 2 3 5 2 2 3 3 3 2 3 3 5 7 4 5 4 3 7 5 4 5 4 6 7 4 3 3 5 3 4 4 4 3 2 3 3 12 22 19 7 17 9 4 5 4 4 4 2 5 4 4 9 15 5 5 3 3 5 6 6 4 14 4 2 3 4 5 11 21 16 8 4 12 15 9 8 9 16 9 9 11 8 15 10 17 7 10 5 7 7 8 6 15 53 22 7 6 4 8 0 27 4 9 8 1 10 100 7 3 7 14 5 2 2 3 4 22 4 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 4 8 3 4 3 3 4 6 4 4 4 4 4 7 16 22 10 6 11 5 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 2 2 2 2 2 2 2; 1HNMR: 87 87 d 1H J 16 | 80 79 d 1H J 18 | 44 43 q 2H J 64 | 37 37 m 4H | 36 36 ddd 4H J 8 47 57 | 15 14 s 8H | 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. |
O=C(O)c1ccc(-c2ccnnc2)cc1 | ir: 0 1 2 3 12 0 1 1 1 5 2 2 2 4 7 4 5 8 2 4 6 100 43 11 1 1 1 1 3 1 0 1 1 1 1 0 0 0 0 1 1 0 1 0 0 4 0 0 1 1 0 1 1 1 4 0 1 3 3 1 0 1 0 2 1 1 0 1 1 10 1 1 2 4 7 6 31 4 3 4 8 1 1 0 1 1 3 7 3 1 1 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 2 3 12 3 2 1 1 1 1 4 3 1 1 0 2 0 0 3 0 0 0 0 0 0 0 1 0 1 7 22 4 2 2 11 2 1 4 1 5 19 1 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 9 15 6 4 1 1 0 0 0 0 1 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 96 95 d 1H J 20 | 93 93 d 1H J 42 | 81 80 dd 1H J 19 43 | 80 80 m 2H | 78 77 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cc2c(n[nH]1)-c1ccccc1CCC2 | ir: 3 1 8 10 2 1 0 4 9 3 2 5 8 1 0 2 2 1 1 4 3 2 1 5 6 1 0 2 2 1 1 2 2 3 7 7 6 2 4 9 4 14 23 7 2 0 1 10 70 100 6 1 2 1 1 2 2 1 1 2 2 2 3 4 2 2 29 20 2 5 5 3 12 4 5 3 1 1 2 2 1 3 4 2 1 2 13 10 5 19 3 3 11 2 3 2 1 3 16 10 11 2 2 3 3 2 2 2 1 2 3 3 3 2 3 4 4 6 4 2 1 2 3 2 4 4 3 4 10 33 10 2 1 6 92 53 3 8 10 2 2 6 6 2 3 4 41 31 3 4 3 10 15 5 2 2 2 2 2 4 31 3 2 2 14 64 3 0 2 2 1 0 1 2 1 0 2 2 1 1 2 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 4 2 2 2 3 2 1 2 7 5 6 9 22 14 28 19 5 2 2 3 4 2 1 1 2 1 1 2 2 2 2 2 5 9 7 5 31 56 15 10 7 3 2 3 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 77 77 dd 1H J 16 73 | 74 74 td 1H J 18 73 | 73 73 ddd 1H J 16 64 71 | 73 72 ddt 1H J 9 18 65 | 66 66 t 1H J 9 | 31 30 td 2H J 9 75 | 29 28 td 2H J 8 86 | 20 19 tt 2H J 76 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N(C)C4CCNCC4)cc3)n2)ccc1F | ir: 3 2 3 2 1 2 4 4 1 1 2 1 4 5 11 15 9 1 2 3 6 18 6 8 2 2 4 7 1 2 2 1 1 6 4 10 23 45 1 12 7 5 7 100 28 15 4 4 4 12 57 25 7 2 10 53 7 2 2 2 1 1 2 7 2 2 6 4 1 9 11 8 6 5 3 4 2 1 1 2 1 1 6 5 12 5 9 18 5 5 2 1 3 3 9 2 1 4 9 4 2 3 14 10 4 23 3 2 1 3 6 11 7 3 1 1 1 5 2 4 8 1 1 2 2 1 7 4 9 7 2 1 2 1 2 1 2 3 6 17 7 2 3 1 1 3 8 13 7 16 11 94 9 11 4 3 3 18 13 4 2 2 4 11 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 3 6 10 30 18 16 2 2 2 1 1 0 1 1 1 1 1 1 1 1 1 1 5 19 4 1 4 11 10 15 18 4 3 2 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 90 s 1H | 85 84 s 1H | 82 82 d 1H J 44 | 77 77 m 2H | 76 76 m 2H | 74 73 ddd 1H J 22 37 79 | 72 72 td 1H J 7 25 | 70 69 dd 1H J 78 102 | 66 66 d 1H J 42 | 36 35 m 2H | 30 29 dddd 2H J 25 43 51 134 | 28 27 m 5H | 23 23 d 3H J 35 | 21 20 dddd 2H J 24 51 74 117 | 18 17 dddd 2H J 25 52 76 119 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1ccc(Nc2ncnc3ccc(Oc4ncc(Cl)cc4F)cc23)n1 | ir: 0 1 1 1 1 2 2 2 2 3 1 1 1 4 3 2 1 8 13 2 1 2 3 1 3 4 4 4 7 12 5 3 1 2 3 1 3 3 3 2 3 3 2 2 1 1 1 1 7 15 12 8 9 2 1 7 11 9 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 0 1 2 1 1 1 1 1 1 2 11 4 1 1 1 1 3 2 1 0 2 3 4 3 5 2 1 0 1 4 7 1 2 3 3 3 3 1 1 0 1 1 2 1 1 1 1 1 1 1 1 0 1 1 1 2 4 2 5 1 1 1 1 0 1 1 1 2 3 3 2 6 3 9 15 19 18 7 5 2 24 12 2 7 74 100 6 1 0 1 1 3 6 5 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 0 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 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 2 4 6 7 21 7 5 4 4 3 1 1 1 1 1 0 1 1 1 1 1 1 1 1 6 4 12 9 53 11 30 3 2 2 1 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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: 85 85 s 1H | 80 79 m 2H | 79 79 d 1H J 82 | 77 76 d 1H J 28 | 75 74 dd 1H J 17 122 | 74 73 d 1H J 29 | 73 72 dd 1H J 27 81 | 62 62 d 1H J 31 | 39 38 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cc(C(N)=O)c(NC(=O)CCc2cccc(F)c2F)n1 | ir: 1 7 5 2 0 3 4 2 0 2 7 10 23 58 14 2 8 3 6 7 7 5 8 4 7 9 4 2 2 2 3 1 1 3 3 1 4 16 4 4 2 4 7 5 16 5 12 5 11 8 3 5 4 3 23 65 59 55 20 13 13 5 4 1 3 5 3 2 6 5 2 2 5 4 4 2 3 4 1 17 3 3 2 1 3 3 1 1 3 3 2 3 6 5 2 2 5 3 2 2 11 7 4 4 3 2 1 2 6 2 1 2 6 4 2 2 5 3 2 3 4 3 1 3 3 1 0 2 8 2 2 3 4 5 9 3 4 3 5 13 8 2 2 3 8 17 15 19 14 2 2 2 4 7 48 28 10 22 27 1 26 0 1 5 3 1 2 4 2 0 2 4 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 3 1 1 3 4 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 1 2 3 2 1 2 2 1 1 2 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 3 2 2 1 2 2 1 1 2 2 1 1 3 2 2 2 5 5 2 3 3 2 2 3 3 5 4 5 4 6 11 18 8 4 2 4 3 3 2 2 2 2 4 3 2 2 4 18 24 3 2 7 6 76 24 19 3 3 4 2 48 100 5 5 3 0 1 3 2 0 1 3 2 0 1 3 2 0 1 3 2 0 2 3 2 0 2 3 2 0 2 3 1 0 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3; 1HNMR: 79 79 s 1H | 74 73 s 2H | 72 71 td 1H J 53 89 | 71 70 dddd 1H J 11 37 90 102 | 69 68 ddt 1H J 11 35 95 | 39 39 s 3H | 30 29 tdt 2H J 6 35 79 | 28 27 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(CO)c1C(=O)SC | ir: 3 2 1 2 2 1 1 2 1 2 3 2 0 2 1 1 4 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 2 1 2 1 1 1 0 1 2 2 5 6 13 7 8 9 3 3 2 2 2 1 1 1 1 1 1 1 2 3 15 7 2 2 1 1 1 6 6 3 5 4 2 2 2 1 1 2 1 2 3 4 5 2 5 3 2 2 1 1 2 4 3 7 9 19 14 9 5 17 7 16 9 10 7 10 9 8 3 2 8 15 12 7 4 4 4 2 1 1 1 1 1 1 1 1 2 3 3 2 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 1 1 2 1 4 3 3 5 5 9 8 9 8 6 2 7 6 5 21 100 20 11 6 9 4 2 1 1 2 2 7 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 49 49 q 2H J 25 | 49 48 d 2H J 54 | 38 37 m 5H | 36 35 m 4H | 35 34 t 1H J 54 | 25 25 s 3H | 18 18 t 3H J 26 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1cc(Br)ccc1OCc1ccccc1 | ir: 2 3 1 1 1 1 0 1 10 1 0 1 2 1 0 4 2 1 0 1 1 4 1 1 3 1 0 1 1 0 1 33 4 3 5 1 2 2 3 7 100 0 1 2 2 1 1 1 1 0 1 2 2 1 30 12 2 1 7 2 1 1 1 2 16 2 4 18 4 4 1 1 1 1 1 2 2 2 4 2 4 1 2 2 1 1 1 2 12 17 2 5 2 1 1 4 2 3 2 3 1 1 1 1 0 1 1 1 0 1 1 1 0 2 2 1 0 1 2 3 8 3 3 2 2 2 1 1 1 1 2 1 1 2 4 14 2 1 1 4 3 0 11 85 1 3 9 6 4 2 1 8 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 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 3 1 1 1 1 1 1 3 7 12 5 69 30 29 4 4 1 1 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 76 75 d 1H J 21 | 74 73 m 6H | 73 73 m 1H | 70 69 d 1H J 91 | 51 51 t 2H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C1(C(O)c2ccccc2)CCCC1 | ir: 40 24 8 24 26 11 11 5 18 31 15 9 14 9 10 3 5 4 3 4 2 4 5 10 4 3 2 10 4 3 14 48 23 5 2 5 4 5 21 48 17 11 28 12 10 3 4 3 2 3 2 3 2 3 2 1 2 3 4 2 2 9 4 3 2 2 4 2 6 10 5 5 9 5 3 3 2 50 26 8 7 2 6 14 13 25 22 13 19 77 82 66 29 13 14 7 5 8 7 11 8 3 3 2 2 2 3 6 6 8 17 16 5 12 4 5 8 15 11 5 2 7 5 5 13 5 2 2 6 5 3 4 5 2 2 26 4 2 3 3 3 2 6 32 19 34 21 0 0 3 2 1 6 3 2 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 6 9 5 4 4 4 3 3 25 21 17 17 100 32 30 7 3 3 17 22 8 5 4 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 74 73 m 5H | 50 49 dd 1H J 7 57 | 42 41 q 2H J 60 | 34 33 d 1H J 57 | 22 21 m 2H | 21 20 m 2H | 19 18 m 4H | 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. |
CCOC(=O)CCc1cc(C(=O)c2ccc(C(=O)OCC)cc2)ccc1OCCCCCBr | ir: 11 6 9 6 3 5 5 4 6 4 3 5 27 6 4 10 22 19 6 4 3 2 6 3 2 3 5 5 11 9 1 3 6 1 3 3 2 6 4 24 30 4 5 7 5 4 5 5 2 0 2 4 2 1 3 7 14 13 8 4 2 1 5 8 3 3 4 3 2 3 8 12 14 8 6 9 3 1 5 3 2 1 1 1 3 3 3 2 3 1 3 2 3 3 5 5 5 5 3 4 13 9 8 4 5 13 5 4 4 20 10 14 25 32 14 27 28 15 7 12 13 9 5 6 14 8 21 52 25 6 3 2 2 3 2 2 3 2 5 19 9 3 7 43 54 15 7 2 1 5 15 15 6 13 3 4 1 2 1 0 1 2 2 2 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 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 2 1 0 1 2 2 1 2 3 3 4 9 12 5 1 3 6 3 1 5 21 17 14 37 100 20 9 4 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 80 80 m 2H | 78 78 m 2H | 76 75 m 2H | 69 69 d 1H J 85 | 44 43 q 2H J 64 | 42 41 q 2H J 66 | 40 39 t 2H J 60 | 35 34 t 2H J 46 | 29 28 tt 2H J 9 84 | 27 27 td 2H J 8 83 | 18 17 m 4H | 17 16 m 2H | 14 14 t 3H J 64 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cnc(CCO)cn1 | ir: 14 14 17 18 22 18 60 100 65 40 16 26 7 14 12 16 6 15 7 12 4 2 4 2 3 1 2 4 3 2 1 2 2 1 3 5 7 3 3 3 4 2 1 2 2 2 2 3 1 0 1 4 2 5 3 3 6 6 5 9 2 1 3 5 5 5 4 3 6 13 30 26 11 6 6 9 7 4 4 6 36 18 9 6 8 7 20 41 20 27 88 51 44 32 14 23 4 21 59 86 18 3 3 4 2 5 6 5 3 3 3 5 9 7 17 27 14 10 12 11 7 7 8 4 3 4 2 3 5 5 4 5 3 5 14 17 18 13 4 5 6 4 2 2 5 13 6 6 1 2 2 1 1 2 5 0 1 1 1 4 18 4 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 6 2 2 3 4 2 3 3 5 8 15 4 4 2 1 2 2 6 6 23 8 11 6 4 3 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 91 91 s 1H | 88 88 d 1H J 9 | 40 39 qd 2H J 8 60 | 39 39 dd 1H J 55 70 | 39 38 s 3H | 30 29 td 2H J 9 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cc(=O)c2c(OCC(Cl)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 | ir: 0 1 1 3 1 2 1 0 0 1 5 2 9 5 5 5 3 8 10 11 28 38 42 25 16 6 3 4 4 1 1 1 1 1 1 1 0 1 0 1 1 0 1 1 2 2 1 11 85 6 1 1 1 1 3 1 1 0 1 1 1 1 2 1 2 6 22 14 2 1 0 2 1 1 6 2 3 4 15 15 2 4 4 2 4 7 6 2 1 1 1 1 2 1 1 0 0 0 0 1 1 0 0 0 0 1 2 10 3 2 1 1 2 1 0 3 10 11 1 1 0 1 4 2 2 1 1 1 0 1 1 0 1 2 1 1 0 0 1 5 20 5 6 1 0 2 5 1 1 24 7 1 1 0 0 1 1 5 2 1 1 2 13 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 0 0 0 1 1 1 2 2 4 6 12 13 8 2 2 1 1 3 100 20 2 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 74 t 2H J 82 | 72 71 ddd 2H J 9 75 85 | 71 71 dd 2H J 10 81 | 69 68 s 1H | 68 67 s 1H | 44 43 dd 2H J 52 107 | 43 43 m 1H | 41 41 dd 2H J 53 108 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CCCl)cc1C(C)=O | ir: 1 2 3 2 1 2 5 2 2 6 1 5 3 7 9 6 4 4 4 4 35 11 4 4 2 3 5 2 1 3 3 1 1 4 3 3 4 12 22 15 3 4 3 1 2 9 4 0 2 4 2 2 3 29 8 4 4 4 2 0 3 4 4 12 4 9 4 11 20 16 5 2 3 3 1 1 3 5 7 2 2 3 1 1 2 3 2 2 6 4 3 4 5 4 1 2 3 3 1 3 7 3 4 3 4 3 6 4 5 2 0 2 4 2 2 3 5 7 7 7 7 6 5 6 11 16 8 13 7 2 5 3 4 2 2 10 6 3 1 3 3 0 0 3 5 1 10 81 100 4 10 44 15 6 4 11 3 2 2 3 2 2 5 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 4 6 2 3 3 3 1 3 4 3 2 4 9 12 14 13 13 6 75 21 8 2 3 3 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 77 77 dt 1H J 8 19 | 72 71 ddt 1H J 9 20 84 | 70 69 d 1H J 85 | 39 39 s 3H | 37 37 t 2H J 32 | 31 31 tt 2H J 9 32 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1[nH]c([C@@H]2CCNC2)no1 | ir: 2 1 0 1 2 1 1 2 3 3 3 2 6 4 8 5 6 2 4 5 3 3 4 13 26 15 10 12 7 4 2 3 3 1 3 5 7 5 4 10 10 15 11 51 23 37 19 5 5 5 4 9 5 2 4 3 2 1 2 4 3 1 6 7 6 3 4 7 7 1 3 2 4 2 3 2 2 1 1 1 0 0 1 2 1 2 5 10 4 2 3 4 2 1 3 2 1 2 3 2 1 3 4 4 2 2 4 8 9 14 7 5 21 13 6 28 56 8 7 5 3 4 4 5 2 5 8 6 9 2 2 2 1 2 2 1 2 1 2 1 1 1 1 1 10 11 13 8 2 3 1 1 1 2 2 4 11 14 100 14 3 4 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 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 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 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 1 2 3 2 1 2 6 6 4 6 10 3 3 1 2 1 0 1 2 1 0 1 2 1 1 2 3 2 2 2 3 15 14 40 38 55 10 22 28 32 11 9 4 3 2 2 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 83 83 s 1H | 32 31 m 2H | 30 29 m 2H | 30 29 dt 1H J 36 123 | 28 28 p 1H J 32 | 21 20 m 1H | 18 18 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCc1c(C)ncc(Br)c1N | ir: 7 12 16 11 6 5 4 6 3 3 2 2 2 1 1 1 2 1 3 2 2 2 2 3 5 2 1 1 1 2 2 3 1 1 1 1 2 2 2 3 11 8 4 2 3 3 2 3 2 1 1 1 1 1 3 4 4 2 1 1 1 0 1 1 1 0 1 2 2 2 2 2 1 1 1 1 0 0 1 1 1 1 6 6 12 2 1 2 1 0 1 0 0 0 1 0 0 1 1 2 17 2 3 1 0 1 1 1 0 1 1 2 1 2 4 2 2 1 1 1 1 1 1 0 1 1 2 2 1 2 1 2 1 3 3 4 1 1 1 1 1 1 1 0 0 1 1 1 1 6 15 2 1 10 36 39 9 16 95 11 5 1 2 1 0 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 1 1 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 2 2 2 2 5 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 3 17 2 1 1 0 1 1 1 1 1 2 4 100 46 2 1 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 83 s 1H | 47 47 s 2H | 31 30 t 2H J 71 | 25 25 s 3H | 17 16 h 2H J 73 | 10 10 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccc(=O)[nH]c1)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 | ir: 14 7 3 5 7 4 1 40 16 9 6 12 29 5 1 4 7 5 7 6 7 5 13 22 10 3 11 7 10 5 12 12 38 11 2 5 7 4 5 13 5 16 75 14 100 5 9 11 8 2 5 6 3 0 4 10 20 13 57 23 8 9 6 9 12 40 7 14 16 8 7 4 5 5 6 13 19 5 10 11 4 4 11 7 7 27 52 80 9 5 7 10 23 7 14 10 4 13 58 28 44 6 5 4 3 3 4 3 3 3 5 7 16 48 11 12 18 9 10 9 3 13 26 24 11 13 27 35 8 5 9 4 9 7 6 6 21 16 7 7 19 41 6 7 9 10 7 6 20 86 9 7 4 8 51 47 6 5 5 2 6 8 4 3 38 14 3 2 3 4 2 1 3 4 3 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 1 2 4 3 2 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 4 3 2 2 4 4 1 4 6 7 5 4 4 4 5 6 12 13 11 25 39 26 18 40 12 18 17 5 5 4 4 4 5 3 2 5 5 4 2 4 8 2 23 16 23 22 29 8 20 5 3 4 4 2 2 4 3 2 2 3 3 1 2 3 3 2 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 4 2 1; 1HNMR: 84 84 dd 1H J 13 70 | 81 81 t 1H J 21 | 78 77 dd 1H J 15 103 | 77 77 m 2H | 77 76 m 1H | 67 67 d 1H J 103 | 37 36 m 3H | 34 33 ddd 2H J 59 86 123 | 32 31 p 1H J 71 | 22 21 dddd 2H J 58 68 86 110 | 19 18 dddd 2H J 58 68 84 110 | 10 9 dt 2H J 73 83 | 7 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1C(=O)Cc2cc(CCCl)ccc21 | ir: 52 22 33 6 8 4 1 5 8 4 2 5 10 5 1 8 8 8 61 9 8 5 4 44 16 8 15 60 37 33 1 9 7 4 79 39 16 4 4 8 7 3 4 8 8 7 6 6 5 5 6 5 13 48 87 86 18 1 6 21 6 8 8 10 6 0 8 24 71 30 29 39 5 1 6 10 9 13 14 21 5 4 8 7 7 19 67 9 15 9 17 11 4 4 11 7 2 4 12 18 67 8 7 8 6 28 32 11 3 6 8 7 6 10 20 54 16 20 14 7 29 63 14 31 16 22 18 13 18 18 11 14 8 6 7 3 3 6 6 4 4 6 13 21 5 7 7 3 26 66 11 59 45 69 18 7 7 9 6 3 4 15 7 2 4 7 5 2 4 7 5 1 5 7 4 2 5 7 4 2 5 7 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 6 3 3 6 6 3 3 6 5 2 3 6 5 2 3 6 5 2 4 6 5 2 4 7 5 2 4 7 4 2 4 7 4 2 5 7 4 2 5 7 4 2 5 6 4 2 5 6 4 2 5 6 3 3 5 6 3 3 6 6 3 3 6 6 3 4 6 5 3 4 7 6 3 5 8 9 11 11 19 23 12 12 10 8 7 9 27 97 30 44 100 39 36 14 10 7 6 7 6 5 5 5 6 4 3 5 5 4 3 5 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 6 4 3 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 3 4 6 4 3 5 5 4 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 4 5 5 3 4 6 5 3 4 6 4 3 4 6 4 3 4 6 4 2; 1HNMR: 71 71 dq 1H J 10 18 | 71 70 ddt 1H J 8 19 85 | 70 69 d 1H J 84 | 37 37 t 2H J 32 | 35 34 d 2H J 9 | 31 31 s 3H | 30 30 tt 2H J 9 31 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc(SCc2cc(N3CCC(F)(F)CC3)cc(NC(=O)OC(C)(C)C)n2)n[nH]1 | ir: 4 6 6 6 3 4 6 3 6 9 10 11 9 11 5 2 2 1 2 1 2 2 2 3 2 8 5 8 15 12 11 4 7 13 21 22 30 33 5 8 4 3 5 3 3 6 5 14 32 31 39 16 6 4 4 4 2 2 3 10 2 6 4 1 16 7 11 55 15 12 6 8 13 15 15 34 3 2 1 1 1 1 2 6 4 14 1 1 3 8 6 7 2 3 3 9 11 25 20 9 4 2 1 1 2 3 15 33 3 10 9 6 7 10 5 6 7 3 4 8 7 8 10 18 7 8 6 6 12 28 13 32 8 16 9 2 2 2 2 3 3 3 1 2 2 1 4 57 16 21 27 23 6 5 5 13 13 100 15 0 5 6 18 61 39 9 5 0 5 3 2 0 1 2 1 0 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 2 1 2 3 3 3 2 3 5 3 3 2 2 7 6 19 33 14 13 62 27 13 9 4 4 2 2 1 1 1 2 3 1 1 1 1 1 1 1 1 8 3 6 8 43 26 44 22 10 2 2 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 92 92 s 1H | 87 86 s 1H | 69 68 d 1H J 20 | 67 67 dt 1H J 9 20 | 61 61 d 1H J 9 | 48 47 d 2H J 9 | 37 37 m 5H | 28 27 qd 2H J 9 66 | 22 21 tt 4H J 62 141 | 15 14 s 8H | 13 13 t 3H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CCCN(C(=O)c2nccc3ccccc23)[C@@H]1CN1C(=O)c2ccccc2C1=O | ir: 5 3 0 4 11 2 0 2 4 2 5 6 8 6 0 3 4 2 1 3 4 1 1 4 4 1 1 4 5 2 12 6 6 8 5 26 7 16 13 10 31 20 34 7 9 10 10 6 3 3 9 9 5 0 3 5 2 1 4 4 2 2 4 4 2 2 4 4 4 3 4 4 4 3 3 3 11 2 4 4 3 2 4 3 2 2 4 3 2 2 3 3 1 1 3 3 1 4 5 3 1 3 5 5 5 10 7 17 6 4 5 6 4 12 11 8 4 5 7 9 2 7 15 12 7 12 6 6 4 8 5 2 27 14 8 5 18 26 21 5 2 4 5 21 11 7 5 5 5 8 20 4 4 2 19 5 10 4 4 5 3 4 3 1 2 4 8 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 2 1 2 4 3 2 2 5 4 1 3 4 4 4 3 6 12 9 12 100 29 13 4 6 4 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 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 2 3 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 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; 1HNMR: 89 88 d 1H J 46 | 84 83 m 1H | 81 80 dt 1H J 12 79 | 80 80 m 1H | 79 78 dd 2H J 31 50 | 77 77 dd 2H J 31 50 | 77 76 ddd 1H J 13 71 86 | 76 75 m 1H | 43 42 dd 1H J 67 136 | 41 40 m 2H | 39 38 m 1H | 36 35 m 1H | 21 20 m 1H | 19 18 ddtd 1H J 35 62 90 124 | 18 17 m 2H | 16 14 ddt 1H J 63 90 128 | 10 9 d 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCOc1cccc2oc(C(N)=O)c(C)c12 | ir: 1 2 3 2 2 3 4 3 2 3 4 4 9 5 6 6 6 9 17 26 19 57 30 12 5 3 3 3 3 3 2 1 2 3 2 1 3 4 3 2 3 12 40 22 10 6 4 7 10 2 2 2 2 2 2 2 2 3 2 3 2 4 3 3 4 3 2 3 8 5 2 6 7 7 5 4 6 4 34 6 3 3 3 2 3 3 2 2 2 2 3 2 3 3 2 5 7 2 2 1 2 2 1 1 2 2 1 2 2 2 4 2 3 2 1 2 2 4 4 7 4 3 3 2 2 2 2 2 3 2 2 2 2 2 2 2 4 7 4 8 15 2 5 3 2 1 1 2 2 1 4 16 3 0 1 6 5 100 66 1 1 3 2 1 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 2 2 2 1 2 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 3 2 2 2 3 4 3 4 6 3 4 4 9 5 8 17 5 6 4 4 4 4 2 2 2 2 2 1 2 2 1 2 8 50 11 2 2 2 2 2 2 2 2 2 2 5 24 8 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 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 73 72 dd 1H J 69 78 | 72 72 dd 1H J 12 69 | 69 69 s 2H | 68 68 dd 1H J 12 78 | 60 58 ddt 1H J 56 114 170 | 54 53 m 1H | 53 52 ddt 1H J 13 25 169 | 47 46 dt 2H J 13 55 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC12CC3CC(CC(C3)C1)C2)NNc1cccc2ncccc12 | ir: 1 2 3 5 1 8 3 5 4 11 9 3 4 6 6 3 1 8 13 6 8 15 22 5 7 26 10 4 5 11 9 21 12 6 5 5 3 0 4 12 10 16 11 9 30 12 4 5 5 3 6 8 25 54 30 4 2 19 7 1 2 3 3 9 2 1 2 2 3 2 1 1 1 1 1 2 6 3 4 10 4 3 3 2 7 3 11 4 3 2 1 1 1 2 11 2 2 1 3 8 3 2 1 1 3 6 1 5 7 5 12 5 20 13 8 7 2 2 1 3 9 31 24 3 2 4 4 4 12 9 11 4 3 6 6 19 48 26 26 31 100 6 16 9 6 7 10 16 24 10 6 21 8 6 18 11 30 7 2 3 60 4 2 3 2 18 3 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 5 4 3 5 1 4 3 3 10 7 10 21 50 43 21 5 1 2 3 2 1 1 2 0 1 2 3 2 1 5 3 3 6 9 18 26 73 16 17 12 7 7 2 3 1 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 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 96 95 d 1H J 55 | 94 94 d 1H J 55 | 92 92 dd 1H J 20 40 | 85 85 dd 1H J 20 79 | 81 80 dd 1H J 42 79 | 79 79 m 1H | 79 78 dd 1H J 73 82 | 74 73 dd 1H J 15 82 | 24 24 s 2H | 21 20 dqd 3H J 50 58 107 | 18 17 dt 3H J 57 130 | 16 15 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
FC(F)(F)C(c1ccccc1)(c1ccccc1)c1ccccc1 | ir: 3 5 4 2 2 1 0 1 2 1 1 2 8 6 1 2 3 14 2 2 2 1 1 2 2 1 1 2 5 5 9 10 23 66 19 22 8 4 5 7 29 79 100 6 5 3 2 3 2 1 2 3 2 1 2 3 8 11 1 2 1 0 1 4 2 1 3 6 5 5 17 18 5 2 2 3 2 4 4 7 10 4 3 6 2 1 3 10 1 1 2 3 0 1 4 47 9 6 10 14 66 16 3 14 5 2 1 1 1 1 2 1 3 6 4 2 2 2 2 1 1 1 2 1 1 2 3 7 2 3 5 3 4 4 5 63 16 2 5 3 2 3 5 20 36 81 25 8 5 4 3 2 2 5 20 3 2 3 2 1 6 5 3 1 2 2 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 3 2 1 2 3 3 2 2 11 11 25 39 85 66 39 12 7 5 4 3 2 3 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 m 1H | 75 75 s 1H | 75 74 m 7H | 74 74 m 5H | 74 74 d 1H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2sc(C(=O)N(C)CCC(=O)N(C)C)nc12 | ir: 1 1 3 1 2 1 2 2 3 2 1 1 8 2 2 1 1 1 0 4 23 3 3 3 4 3 0 1 1 2 5 2 2 4 2 1 1 3 2 1 3 14 2 4 11 6 5 1 1 2 1 1 1 2 1 0 0 1 0 0 1 1 1 1 1 1 1 3 1 1 1 1 1 1 2 0 1 2 0 1 1 1 2 1 1 4 1 1 0 1 1 1 1 1 1 1 1 1 1 2 0 5 6 5 2 4 3 2 2 1 1 3 11 2 0 3 8 6 3 2 5 2 2 9 3 1 2 3 2 5 2 2 1 4 6 3 1 0 1 1 1 1 2 1 1 1 4 16 1 2 7 4 2 6 9 0 1 11 1 19 1 0 0 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 1 1 1 1 3 2 3 1 7 4 2 1 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 3 5 6 100 12 4 5 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; 1HNMR: 87 86 s 1H | 86 85 s 1H | 83 82 d 1H J 17 | 79 79 d 1H J 18 | 71 71 s 1H | 47 47 p 1H J 57 | 35 35 t 2H J 59 | 31 31 s 3H | 29 29 s 5H | 26 26 t 2H J 59 | 13 13 d 7H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN2CC[C@@H]3Oc4ccc(Br)cc4C(=O)[C@H]3C2)cc1 | ir: 2 1 1 3 2 2 3 4 3 2 8 3 3 5 19 5 3 1 3 4 3 1 1 1 1 3 2 9 2 3 8 4 1 1 1 1 2 3 5 2 2 1 3 19 2 5 2 4 2 2 6 8 6 33 46 26 25 4 7 5 3 6 3 2 2 1 1 2 9 52 4 12 7 6 2 4 1 4 8 1 24 28 3 4 4 6 2 38 19 2 4 1 0 1 2 1 1 4 8 4 12 5 3 3 2 0 1 3 16 3 2 4 5 2 1 1 2 3 7 7 4 2 2 4 3 3 5 4 3 2 3 3 3 1 2 26 19 2 1 1 0 1 2 1 1 20 67 11 51 10 4 36 18 15 3 3 1 0 0 1 2 3 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 2 2 2 1 1 4 4 3 12 13 9 26 100 23 8 6 3 1 3 3 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 d 1H J 25 | 77 76 dd 1H J 24 88 | 72 72 dt 2H J 9 86 | 71 71 d 1H J 88 | 68 68 m 2H | 44 43 ddd 1H J 23 50 75 | 38 38 s 2H | 36 35 m 2H | 33 32 m 2H | 31 30 m 2H | 29 28 ddd 1H J 56 82 121 | 23 22 dddd 1H J 23 56 81 130 | 21 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)[C@@H]1CCCN1NCc1cccc(F)c1 | ir: 11 3 1 3 15 3 2 3 12 8 46 3 6 3 7 3 2 2 2 6 2 3 10 15 14 10 3 4 10 9 26 26 44 35 29 10 9 17 10 3 4 4 8 10 4 7 11 42 10 2 2 2 2 1 6 5 7 13 6 10 9 4 5 2 3 8 33 22 6 3 1 4 2 9 3 3 2 3 1 4 1 3 2 4 15 0 46 20 32 10 5 7 6 3 3 1 2 5 5 3 3 2 5 1 10 12 12 3 1 3 4 5 3 3 13 11 22 33 15 11 5 4 3 6 7 7 23 2 2 1 3 3 7 5 29 12 3 1 4 11 41 15 3 10 84 2 3 2 1 0 0 3 2 1 36 2 2 0 1 1 9 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 2 9 3 3 2 2 4 4 6 4 8 3 39 100 22 17 3 2 2 1 2 1 2 1 1 2 1 1 2 4 8 2 56 55 11 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1H | 72 72 ddq 1H J 10 21 78 | 71 70 m 2H | 46 45 t 1H J 56 | 40 39 m 2H | 37 36 s 2H | 36 35 ddt 1H J 18 37 56 | 30 29 m 1H | 29 28 m 1H | 21 21 m 1H | 19 18 m 2H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(Cc2cc(Cc3ccc(C)cc3)c(C(=O)O)cc2C(=O)O)cc1 | ir: 0 1 1 1 1 1 2 2 2 3 5 3 4 5 4 4 2 2 7 5 14 20 36 15 9 4 8 3 2 1 1 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 2 4 1 2 13 5 1 0 1 0 0 0 1 1 1 1 1 6 3 9 3 1 2 1 2 5 13 4 12 15 4 1 2 1 1 2 2 4 2 1 1 1 1 2 3 11 3 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 4 2 4 5 3 3 2 1 2 2 1 1 3 4 4 2 2 1 1 1 1 1 1 0 2 2 4 2 2 1 2 4 8 6 9 9 4 5 4 6 14 2 1 0 1 1 1 1 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 1 2 7 28 35 6 2 1 2 1 0 1 3 40 100 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 s 1H | 72 71 dt 4H J 9 78 | 70 70 m 4H | 68 68 p 1H J 8 | 42 41 q 4H J 9 | 23 23 d 6H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON(C)C(=O)c1oc2cnccc2c1NC(=O)OC(C)(C)C | ir: 2 7 12 12 13 2 4 2 2 8 12 7 5 4 7 23 54 28 5 4 7 5 7 2 2 2 6 3 3 6 2 2 3 3 2 4 5 4 5 1 2 2 3 3 8 3 3 3 2 5 8 4 5 6 11 24 16 15 14 8 10 7 9 2 2 4 2 0 3 2 5 4 4 6 4 4 3 4 4 3 3 10 10 6 4 1 1 1 2 1 1 1 18 18 2 1 3 2 1 2 3 3 1 1 2 1 1 1 2 3 3 38 5 2 3 8 2 3 4 4 7 3 1 2 4 3 58 8 7 24 19 9 2 2 2 2 1 4 4 3 30 10 3 1 2 2 2 2 8 26 16 24 25 5 3 2 4 7 30 30 5 11 12 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 3 2 3 1 1 1 1 1 1 1 1 1 3 4 16 7 8 7 1 5 5 6 8 5 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 4 13 83 100 19 12 7 2 2 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 89 89 s 1H | 86 86 d 1H J 15 | 85 85 dd 1H J 15 42 | 78 78 d 1H J 42 | 36 36 s 3H | 30 30 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(N)c(O)cc1C#N | ir: 4 6 6 4 6 11 8 6 4 8 2 9 6 7 4 9 4 3 8 6 6 3 4 4 4 2 2 2 2 3 2 2 2 2 2 2 2 3 3 3 3 3 6 3 5 2 3 3 3 3 2 2 2 1 2 3 2 2 2 3 2 2 3 3 4 6 4 5 4 5 5 3 4 3 3 3 2 2 3 3 3 4 9 15 24 10 6 4 3 2 2 2 2 2 3 4 3 3 3 2 2 2 2 3 4 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 3 6 2 2 3 4 3 17 14 5 5 4 2 2 2 5 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 3 3 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 3 3 2 4 2 3 3 20 5 8 3 13 2 2 2 2 2 2 5 9 20 6 4 3 1 1 3 4 0 8 48 6 20 16 100 3 3 3 1 1 3 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 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: 80 80 s 1H | 70 70 s 1H | 67 67 d 1H J 6 | 41 41 s 2H | 24 24 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1ccccc1)N1CCC(CCl)CC1 | ir: 4 3 6 1 3 4 1 2 1 1 1 1 1 1 0 1 2 1 1 1 1 1 1 2 2 1 1 7 4 4 2 12 19 9 6 27 4 48 8 6 2 4 3 19 1 3 3 4 2 1 1 1 4 2 1 2 2 10 2 1 2 1 2 1 1 1 1 1 9 12 2 1 1 2 1 1 2 3 4 1 1 1 1 2 10 1 2 7 2 1 1 1 1 2 1 2 1 1 1 2 3 12 5 4 3 3 2 2 5 4 5 5 25 9 12 10 11 6 3 12 13 10 30 21 11 3 3 6 1 4 4 3 3 23 41 20 8 3 4 2 4 9 22 49 15 5 30 100 10 7 5 2 6 6 2 0 1 2 1 0 6 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 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 2 2 2 3 4 2 3 3 3 3 5 8 5 38 15 24 36 19 16 4 4 8 3 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 75 74 m 5H | 39 38 ddd 2H J 54 83 121 | 36 34 m 4H | 21 20 m 3H | 18 17 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOc1cc(-c2nnc[nH]2)ccc1Nc1ncnc2scc(C)c12 | ir: 1 2 3 1 2 2 4 2 1 1 3 4 2 1 0 1 2 4 11 2 4 3 1 1 2 4 4 18 15 11 4 4 21 8 1 2 5 4 1 12 48 24 37 15 12 5 1 2 2 1 24 1 0 1 6 60 8 2 1 1 1 2 1 1 1 1 1 1 3 10 1 2 1 6 2 1 2 1 1 0 0 1 0 1 1 1 11 1 1 2 9 3 1 0 1 8 3 1 0 1 4 33 5 3 3 4 10 3 19 1 0 1 2 2 1 1 3 2 2 2 6 24 2 7 4 3 5 2 3 2 6 2 1 12 8 1 3 2 2 2 2 3 1 2 3 32 26 3 2 14 1 27 5 1 4 7 4 1 88 39 6 4 4 0 1 15 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 1 0 0 0 0 0 0 0 1 1 1 1 0 1 0 0 1 1 1 0 1 1 1 2 3 4 5 18 11 10 14 9 2 1 2 1 1 1 1 0 1 1 0 1 1 2 1 1 4 2 20 4 16 100 77 5 6 4 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 d 1H J 42 | 85 84 s 2H | 78 78 dd 1H J 17 87 | 74 74 m 2H | 72 72 s 1H | 42 41 q 2H J 62 | 25 24 d 3H J 7 | 14 14 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCCOc1cc(OCCO)c2c(c1)Oc1ccccc1CC2 | ir: 7 1 1 2 3 5 6 3 4 1 1 1 1 1 1 2 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 2 3 9 16 2 1 1 1 1 1 1 1 1 2 1 0 1 0 0 0 1 1 0 1 1 3 5 9 5 2 10 5 5 3 3 4 2 1 0 1 1 0 1 2 8 9 13 67 23 13 15 6 1 6 6 0 1 1 1 0 0 1 1 1 1 1 0 0 0 1 1 1 1 2 1 0 1 0 0 1 1 1 1 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 4 1 1 1 2 2 2 1 0 0 0 5 8 0 1 0 0 0 2 4 0 1 3 1 6 4 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 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 1 1 1 1 1 1 0 1 0 0 1 1 0 1 0 1 1 1 0 1 1 1 1 1 1 1 1 0 3 1 4 2 8 36 15 14 2 3 2 7 37 100 78 13 13 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 73 td 1H J 17 76 | 71 70 td 1H J 11 75 | 70 70 ddd 1H J 9 17 75 | 70 69 dd 1H J 12 79 | 62 62 d 1H J 22 | 62 61 d 1H J 24 | 41 41 t 4H J 47 | 38 37 dq 4H J 46 63 | 35 34 t 1H J 62 | 34 34 t 1H J 62 | 31 30 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCN1C[C@@H]2CN(C(=O)OCc3ccccc3)CCN2CC1c1ccc2c(c1C)COC2=O | ir: 10 6 5 9 17 22 26 21 18 23 12 10 12 9 5 3 5 14 3 5 4 8 3 5 5 8 3 5 4 3 4 9 13 30 25 4 4 4 9 12 20 13 9 47 8 4 2 4 5 3 2 2 3 6 3 11 25 5 2 8 4 9 8 6 5 4 12 1 9 8 17 10 6 6 3 5 7 6 11 6 8 29 42 24 9 7 7 10 17 72 12 7 9 5 9 8 31 12 8 10 6 8 4 6 3 6 3 4 10 4 1 2 5 14 15 5 8 92 29 27 11 9 19 12 7 5 14 8 2 11 23 17 1 8 12 15 10 13 15 12 10 31 36 31 6 5 10 15 3 11 39 100 7 4 5 4 2 0 2 3 11 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 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 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 2 1 2 4 3 6 3 4 3 4 13 4 4 11 24 13 58 98 39 7 10 9 8 6 6 3 3 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 1 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; 1HNMR: 78 78 d 1H J 92 | 74 73 m 5H | 72 71 m 1H | 59 57 m 1H | 53 53 s 2H | 52 52 ddt 1H J 12 24 168 | 52 51 s 2H | 52 51 m 1H | 39 39 m 1H | 35 35 dd 1H J 27 108 | 34 33 m 4H | 33 32 ddt 1H J 15 60 130 | 32 30 m 5H | 30 29 m 2H | 27 26 dd 1H J 57 104 | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OCc1cc(Cl)c2cn[nH]c2c1 | ir: 4 4 3 4 4 3 4 7 5 4 3 5 8 0 28 3 1 4 5 2 3 4 5 4 3 4 4 3 3 4 9 9 17 5 4 3 4 6 3 3 4 5 6 3 3 4 4 3 3 4 4 3 3 4 4 3 4 9 5 3 4 8 4 3 4 4 5 4 8 4 4 6 4 4 4 3 4 4 4 3 5 4 6 7 11 30 61 23 9 9 13 5 5 7 3 4 5 8 10 9 4 4 3 5 6 4 3 4 4 5 6 8 10 11 4 3 3 4 3 3 4 4 3 4 4 4 3 4 4 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 3 3 3 3 3 3 4 5 5 3 3 3 3 14 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 4 6 4 4 5 4 6 6 6 4 4 5 5 4 19 9 9 4 5 6 4 3 12 100 42 12 5 2 4 4 4 4 4 4 4 3 4 4 4 6 7 25 23 8 7 5 4 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 2 3 3 3 2 3 4 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 3 3 3 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: 85 85 s 1H | 74 73 m 2H | 47 47 dt 2H J 9 57 | 33 33 t 1H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc(/C(=N/OCCNS(=O)(=O)c2ccc(O)c(O)c2)C(=O)O)cs1 | ir: 2 3 4 3 3 5 8 5 7 27 16 10 6 7 7 5 5 6 11 9 23 42 12 6 4 3 2 2 1 2 1 1 1 1 1 3 3 6 2 1 1 2 4 5 4 7 3 3 2 1 3 3 3 3 14 5 4 2 5 3 2 2 2 3 3 6 20 14 5 2 3 2 2 1 4 3 7 8 45 21 15 3 3 7 9 13 17 42 2 2 3 3 2 5 13 1 2 1 2 6 10 2 0 2 3 15 3 4 11 8 12 11 1 1 1 1 0 6 3 0 0 1 1 2 4 3 2 2 4 5 2 1 1 1 1 0 0 1 1 0 0 1 2 5 2 1 3 4 3 2 5 4 23 17 3 1 1 1 1 1 2 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 1 1 0 1 1 0 1 0 0 0 1 1 1 1 0 1 1 1 1 2 2 1 9 17 4 2 6 4 3 0 13 100 69 15 4 1 0 1 1 1 1 4 13 7 11 13 5 1 1 3 1 4 6 5 10 7 2 1 1 2 3 5 1 1 2 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 94 93 s 1H | 74 73 dd 1H J 21 100 | 71 71 d 1H J 22 | 70 69 m 2H | 67 67 s 1H | 66 66 m 3H | 45 44 t 2H J 50 | 34 34 dt 2H J 50 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(Oc1ccc(-c2nc(-c3cccc4c3ccn4S(C)(=O)=O)no2)cc1C(F)(F)F)C(F)(F)F | ir: 35 10 7 7 8 8 7 3 11 5 8 13 34 9 14 17 3 9 2 4 4 6 15 11 6 2 4 4 5 22 4 1 2 4 7 6 30 10 20 13 9 3 1 1 2 2 6 54 13 4 3 4 2 2 24 55 10 16 9 5 6 6 2 2 3 5 73 27 11 5 1 8 18 65 8 8 4 15 17 11 6 10 6 8 2 3 3 4 15 54 5 5 3 3 6 5 10 13 100 88 20 9 37 42 5 62 20 16 16 10 6 20 15 5 3 2 1 5 3 15 25 19 12 11 11 4 6 33 9 11 20 6 1 1 2 1 2 2 6 4 9 7 4 16 13 3 3 2 1 1 16 9 6 3 2 3 1 1 1 20 7 1 1 4 3 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 3 0 2 7 5 4 3 4 2 2 1 1 2 2 8 13 22 18 12 28 27 80 78 20 10 8 2 4 2 5 1 3 1 2 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 82 81 m 1H | 81 80 m 2H | 77 76 d 1H J 56 | 76 75 dd 1H J 66 92 | 75 74 dd 1H J 22 81 | 74 73 d 1H J 59 | 72 71 d 1H J 81 | 49 47 qq 1H J 53 81 | 31 31 s 2H | 13 13 dq 3H J 35 83 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Brc1ccc(C2CC2)cc1 | ir: 5 2 2 2 2 2 2 2 2 3 3 4 2 2 2 2 2 2 2 2 2 2 2 3 7 2 2 2 2 2 2 2 2 3 4 2 3 18 2 5 5 3 3 6 3 3 3 2 2 3 29 2 2 5 3 39 100 0 2 3 2 2 2 2 2 2 2 4 6 6 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 4 2 4 13 5 3 2 2 2 4 12 7 5 3 3 3 2 2 5 10 4 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 4 6 5 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 8 10 4 2 4 6 10 6 12 6 10 5 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 8 15 5 4 4 17 28 18 5 15 10 6 2 3 3 2 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 74 74 m 2H | 72 72 m 2H | 26 25 m 1H | 19 18 m 2H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc(O)ccc1C#N | ir: 1 1 2 2 3 3 3 2 1 1 3 2 2 3 1 2 1 1 1 1 1 1 1 1 3 4 2 1 1 1 1 1 3 2 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 4 9 10 4 2 1 1 1 1 2 1 1 3 7 7 2 1 2 1 1 1 1 2 1 2 5 26 22 21 15 4 1 3 4 10 10 4 1 3 3 1 1 1 2 4 2 1 1 1 1 1 1 1 1 3 4 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 3 0 1 1 1 1 3 53 30 1 3 6 2 1 1 1 1 0 6 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 3 3 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 2 1 1 1 1 2 1 1 1 2 2 4 4 3 2 100 11 3 2 2 1 2 9 35 31 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 74 d 1H J 89 | 68 67 dd 1H J 22 90 | 67 67 dt 1H J 9 20 | 58 58 s 1H | 28 27 qd 2H J 8 64 | 13 12 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCC(Oc1cccc(OCc2ccsc2)c1)c1ccccc1 | ir: 1 4 3 3 2 2 1 2 1 3 2 4 5 3 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 5 3 24 13 4 5 2 1 2 2 18 18 51 12 19 23 19 58 19 15 3 4 1 2 8 5 1 1 3 4 5 2 2 1 3 2 1 3 14 15 6 8 4 7 8 6 4 4 2 3 4 7 6 2 1 0 0 1 1 3 11 4 4 1 4 8 5 2 2 6 4 3 3 1 1 1 1 2 1 3 3 2 2 3 2 1 2 5 7 9 10 9 4 11 5 3 8 4 3 5 4 1 1 3 19 15 11 2 1 1 4 6 11 7 41 24 9 7 1 1 2 2 5 8 3 5 5 15 2 3 1 4 4 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 2 7 2 3 1 1 2 2 4 5 16 12 7 31 100 12 17 6 6 2 1 1 2 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 74 73 m 3H | 73 72 m 2H | 72 72 t 1H J 81 | 71 70 m 1H | 68 67 dddd 2H J 11 20 79 203 | 65 65 t 1H J 21 | 54 54 td 1H J 8 59 | 52 51 d 2H J 8 | 42 41 q 2H J 66 | 26 25 dt 1H J 88 155 | 25 24 dt 1H J 91 157 | 24 23 dtd 1H J 59 90 147 | 21 20 dtd 1H J 59 90 147 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)Cc1cccc(-c2ccc(N3CC(NC(=O)OC(C)(C)C)CC3=O)cc2)c1 | ir: 14 4 4 3 6 3 5 4 2 5 5 7 2 6 10 3 3 5 11 6 8 30 8 18 8 9 11 36 52 17 13 8 6 3 2 2 1 5 4 5 2 2 2 4 4 20 6 3 26 14 5 2 3 8 64 12 27 4 7 4 2 4 3 9 12 5 3 12 12 3 5 3 7 2 2 2 6 6 4 6 4 9 7 3 4 1 11 21 5 6 3 18 9 5 4 4 2 4 19 5 5 2 1 2 2 3 4 10 5 8 18 13 11 3 6 2 3 3 4 6 8 6 16 8 11 14 4 6 10 13 13 10 6 7 5 1 2 2 2 6 60 4 5 6 8 100 21 18 38 80 65 14 51 20 4 8 2 3 3 3 4 1 1 2 7 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 2 2 3 1 4 3 4 3 3 3 5 4 4 5 4 39 44 16 76 32 6 5 3 3 2 2 2 3 1 1 2 1 1 1 1 1 1 1 0 1 5 12 74 12 10 4 4 4 2 1 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0; 1HNMR: 76 75 m 2H | 75 74 m 3H | 73 72 m 3H | 53 52 d 1H J 71 | 43 42 dd 1H J 30 121 | 42 41 dtt 1H J 30 42 71 | 40 39 dd 1H J 29 121 | 36 36 t 2H J 9 | 28 27 dd 1H J 42 154 | 26 25 dd 1H J 42 154 | 23 22 s 5H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C(=O)O)[nH]1 | ir: 1 1 5 5 9 3 1 1 2 2 1 1 1 1 2 3 5 14 3 2 2 7 68 15 53 5 4 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 18 13 33 3 2 1 0 0 1 2 5 10 14 9 0 0 1 0 0 1 1 1 1 2 1 0 0 1 1 11 16 40 3 16 14 4 1 1 2 2 4 4 1 2 1 0 0 0 0 1 6 22 7 2 1 0 0 0 0 1 0 0 1 0 2 3 11 31 5 2 1 0 1 2 1 0 0 0 0 4 7 15 2 0 0 0 0 0 0 0 1 1 1 4 3 4 2 1 2 2 3 22 25 1 0 0 1 28 16 2 3 4 2 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 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 1 0 1 1 0 0 0 0 0 0 0 0 0 1 2 1 2 1 2 3 24 18 22 7 5 0 1 2 68 100 4 1 1 1 0 0 0 0 0 0 0 1 2 6 15 28 12 19 12 4 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 68 68 d 1H J 70 | 63 63 dq 1H J 9 69 | 23 23 d 4H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C | ir: 3 1 1 2 2 1 0 3 2 3 3 2 2 1 2 1 1 1 2 3 11 6 3 3 2 9 3 1 2 3 2 2 6 3 3 3 3 9 5 30 14 9 2 2 6 3 9 17 7 10 4 2 2 3 2 1 2 5 11 1 1 2 4 9 7 9 7 18 8 7 5 4 2 3 3 2 3 5 4 6 2 4 5 2 1 1 1 1 1 4 2 3 2 1 1 1 1 2 3 1 1 1 2 2 6 4 3 9 1 4 5 11 9 22 31 17 13 16 8 8 16 17 10 22 7 4 6 5 4 6 3 7 5 6 13 13 3 1 1 1 1 2 11 49 22 12 18 15 5 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 4 3 4 3 5 8 7 8 8 4 20 5 9 3 2 1 2 1 1 1 1 1 1 1 1 2 3 3 10 100 4 5 4 14 6 14 16 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; 1HNMR: 73 72 m 6H | 71 71 d 1H J 92 | 46 45 dt 1H J 66 92 | 37 36 tdt 1H J 15 31 84 | 33 33 d 3H J 15 | 32 32 dt 1H J 24 50 | 32 31 ddt 1H J 9 66 142 | 30 29 m 2H | 29 28 m 2H | 27 26 dq 1H J 68 86 | 19 18 m 2H | 18 17 m 1H | 17 16 m 1H | 14 14 s 7H | 12 11 dd 3H J 15 68 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1c2cc(Br)sc2CCN1C(=O)c1cc2ncc(Cl)cn2n1 | ir: 7 1 1 2 4 10 13 2 11 18 9 2 3 5 2 3 6 48 15 8 42 55 4 15 17 12 11 4 3 2 1 1 2 7 1 1 2 3 1 1 1 2 3 6 1 2 4 8 21 63 4 4 7 1 3 5 3 1 1 3 3 1 3 5 3 22 6 9 12 2 3 6 17 32 35 18 8 3 2 1 2 1 1 1 1 2 2 3 23 8 4 5 2 6 7 2 5 17 5 2 3 10 3 2 2 1 1 1 3 12 6 9 40 8 6 3 3 3 3 3 10 12 100 39 15 27 3 5 71 29 17 6 4 1 1 2 2 3 0 1 1 1 49 2 1 1 2 1 1 1 3 5 73 17 4 41 33 4 2 0 1 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 4 6 3 2 2 1 2 2 11 3 8 15 14 36 55 63 5 3 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 91 91 d 1H J 14 | 84 84 d 1H J 14 | 69 69 s 1H | 67 67 s 1H | 41 40 m 2H | 35 34 s 3H | 31 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C | ir: 13 9 0 7 13 8 3 19 13 7 3 9 11 6 2 9 10 5 3 8 12 9 5 17 9 4 3 8 9 3 3 19 14 10 12 21 17 15 10 34 58 33 47 37 15 13 19 35 8 3 6 12 7 1 10 11 7 2 8 11 8 1 6 13 8 3 8 13 14 8 25 25 7 14 17 13 5 4 13 9 6 5 17 13 13 9 10 9 4 5 15 12 4 7 12 59 19 4 16 15 4 8 11 7 0 5 12 23 30 10 18 9 6 16 16 10 10 11 17 10 9 9 13 7 2 8 13 9 6 16 19 5 3 11 10 9 28 18 20 17 7 14 17 17 17 10 10 15 24 9 8 5 4 10 10 30 43 12 8 5 6 9 7 2 5 9 6 1 5 10 6 1 6 10 5 1 6 9 5 2 6 9 5 2 7 9 4 2 7 8 4 2 7 8 3 3 7 8 3 3 8 7 3 3 8 7 3 4 8 7 2 4 8 6 2 4 9 6 2 5 9 6 2 5 9 6 1 5 9 5 1 6 9 5 2 6 9 5 2 6 9 4 2 6 8 4 3 7 8 4 3 7 8 4 3 7 7 3 4 7 7 3 4 8 7 3 4 8 7 4 9 11 7 3 7 10 10 6 8 10 10 15 17 31 52 30 25 100 79 16 12 12 8 2 7 10 5 3 7 8 4 2 7 8 4 3 7 8 4 3 7 7 3 3 7 7 3 4 8 7 3 4 8 7 3 4 8 6 2 4 8 6 2 5 8 6 2 5 9 6 2 5 9 5 2 5 9 5 2 6 8 5 2 6 8 4 3 6 8 4 3 6 7 4 3 7 7 4 3 7 7 4 4 7 7 3 4 7 6 3 4 7 6 3 4 8 6 3 5 8 6 3 5 8 6 2 5 8 5 2; 1HNMR: 78 77 m 1H | 73 72 m 1H | 71 70 m 2H | 32 32 s 2H | 30 30 ddp 1H J 15 44 57 | 20 18 dddd 2H J 61 82 121 264 | 17 16 m 2H | 11 11 s 2H | 10 10 d 3H J 14 | 10 9 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(OCCBr)c(Br)c1 | ir: 11 7 5 9 53 11 6 4 6 4 1 7 4 4 3 4 8 3 5 74 6 5 2 7 14 9 6 5 4 2 2 3 6 7 26 13 7 4 6 6 14 2 2 5 3 1 2 5 3 0 3 6 4 0 21 8 4 3 4 4 16 5 6 11 4 3 4 6 22 79 18 5 2 2 3 6 2 1 9 8 3 1 9 14 8 3 5 5 3 2 5 7 6 8 8 7 4 5 5 9 21 9 14 14 4 4 6 4 2 3 6 5 5 31 14 46 24 13 24 11 5 5 6 4 16 31 9 10 4 4 5 3 2 4 4 2 2 4 6 10 36 10 4 45 22 6 5 3 5 9 17 25 10 6 19 15 3 4 3 2 2 4 9 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 2 3 3 2 2 4 3 1 2 4 3 2 2 4 4 2 4 6 4 4 5 10 9 7 4 9 3 3 6 15 19 21 14 100 43 7 9 4 3 2 3 4 2 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 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 3 4 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1; 1HNMR: 82 81 d 1H J 21 | 79 78 dd 1H J 21 83 | 70 70 d 1H J 83 | 44 44 t 2H J 35 | 39 39 s 3H | 37 37 t 2H J 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2nc(NC(=O)N3CCN(c4cccc(C)c4)CC3)c(OC)nc2cc1OC | ir: 4 2 3 2 3 2 5 5 4 2 3 5 10 6 6 6 2 7 44 26 14 12 2 9 4 2 3 5 3 3 6 2 3 6 4 2 5 4 36 100 7 10 2 5 5 11 18 26 7 8 2 2 2 3 3 1 2 2 2 2 2 3 2 1 8 22 5 7 13 33 16 2 4 19 2 3 2 2 2 2 2 1 2 1 1 2 2 4 12 4 8 6 8 16 7 7 3 8 3 3 4 3 6 4 0 48 53 13 6 4 7 2 8 5 4 2 2 2 2 4 9 3 2 3 1 3 8 8 25 3 1 2 3 1 0 3 13 1 2 6 28 24 9 17 2 1 2 2 1 3 26 12 41 6 10 20 8 4 2 2 2 2 16 4 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 2 2 2 1 1 3 2 2 2 2 2 2 2 6 3 20 8 6 78 39 6 2 1 1 2 1 0 1 2 1 0 1 2 1 1 1 1 2 2 7 4 9 20 44 19 5 2 2 1 1 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1; 1HNMR: 83 83 s 1H | 75 74 s 1H | 74 74 s 1H | 73 72 dd 1H J 71 79 | 70 69 ddd 1H J 13 22 73 | 69 68 m 1H | 67 66 t 1H J 23 | 41 41 s 2H | 39 39 s 6H | 36 35 m 4H | 33 32 m 4H | 24 23 d 3H J 6 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2ncnc(Nc3ccc4c(c3)CCN4)c2cc1OC | ir: 6 8 9 5 4 6 4 5 10 4 2 4 4 4 8 7 5 6 5 7 6 7 4 7 6 7 6 9 23 5 7 13 9 8 18 6 3 2 1 6 4 4 1 5 3 1 2 5 4 32 52 1 7 17 15 14 5 3 2 2 5 7 3 4 6 4 11 14 36 31 7 0 4 4 2 2 1 2 2 2 2 2 5 7 2 0 5 46 3 3 2 2 3 9 6 4 5 4 15 10 4 2 2 2 17 53 20 4 6 15 4 3 3 8 1 2 4 3 7 5 15 3 4 5 7 7 5 6 3 2 1 2 1 5 4 8 22 21 21 2 52 17 14 29 14 12 24 15 4 7 4 2 11 100 25 20 42 54 19 5 4 2 2 4 11 7 4 7 12 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 2 5 2 4 7 12 6 12 41 50 9 6 5 3 3 2 3 3 3 2 1 3 5 6 5 4 7 5 13 14 11 20 68 57 29 44 36 23 7 9 5 4 7 5 2 1 3 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 1 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; 1HNMR: 91 91 s 1H | 87 86 s 1H | 76 76 s 1H | 74 73 dd 1H J 22 81 | 72 71 dd 1H J 10 21 | 72 71 s 1H | 66 66 d 1H J 81 | 39 39 m 4H | 39 38 s 3H | 36 35 q 2H J 32 | 30 29 td 2H J 8 35 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=S(=O)(c1cc2ccccc2[nH]1)N1CCOCC1 | ir: 2 1 2 1 3 3 2 2 1 22 34 12 2 5 1 2 1 1 1 1 1 4 1 1 4 1 1 1 1 1 4 1 1 1 3 1 1 2 1 1 1 14 12 2 1 1 2 7 10 4 2 1 1 1 1 4 1 1 1 1 1 28 2 2 4 1 3 2 2 3 7 2 4 5 2 3 2 3 60 5 3 1 2 1 5 7 10 28 1 1 0 1 4 9 100 4 4 3 1 10 2 1 2 17 1 1 1 1 1 1 0 1 3 2 1 1 1 1 1 1 2 51 0 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 6 3 1 1 2 1 1 1 1 1 1 1 5 2 4 1 1 1 1 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 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 1 1 1 0 0 1 1 1 0 1 1 0 0 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 2 4 3 2 9 3 9 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 5 3 20 13 1 2 2 1 1 1 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 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1; 1HNMR: 88 87 s 1H | 77 77 m 1H | 75 75 m 1H | 73 73 d 1H J 23 | 72 71 m 2H | 38 37 m 4H | 32 31 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CSC(c2ccc(F)cc2)=N1 | ir: 5 9 8 4 2 6 9 20 7 5 10 17 6 5 6 2 2 9 5 2 6 4 4 2 4 7 4 3 4 11 8 8 11 7 9 9 20 8 22 38 16 6 9 8 6 8 10 2 4 7 3 1 10 10 56 56 9 8 4 2 3 4 4 2 3 13 5 5 24 8 3 3 3 5 4 2 5 6 12 2 4 3 2 3 8 4 3 9 3 3 4 20 7 4 4 11 4 3 30 37 75 49 17 12 4 4 3 8 11 6 10 4 4 3 1 4 3 3 3 4 7 8 4 9 3 9 11 5 6 2 1 3 4 2 2 4 3 78 14 4 5 8 7 11 31 54 6 30 26 14 10 51 9 4 4 21 8 1 2 4 3 1 7 12 8 1 4 3 2 0 2 3 2 0 2 3 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 2 3 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 3 2 1 1 3 2 2 2 3 3 1 2 3 6 2 5 4 4 2 2 6 6 4 13 8 29 73 30 11 6 6 4 5 3 2 2 4 2 2 3 2 2 3 4 4 4 5 5 7 21 100 92 14 8 2 3 3 1 2 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 2 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 79 78 ddq 1H J 9 20 30 | 77 76 m 2H | 74 73 ddd 1H J 22 37 71 | 72 71 m 3H | 51 50 t 1H J 43 | 43 42 dd 1H J 43 122 | 40 40 dd 1H J 42 121 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(=C1SC(=S)N(CC(=O)OCc2ccccc2)C1=O)c1csc(N)n1 | ir: 26 18 10 23 23 20 4 32 8 17 11 40 26 15 20 8 26 9 8 14 8 9 4 6 5 4 4 5 7 9 7 14 31 16 19 7 10 13 13 34 40 13 9 4 5 3 6 3 4 4 5 2 10 3 4 4 4 7 8 3 3 7 3 4 3 7 17 11 6 7 12 3 4 3 11 5 5 4 9 3 2 3 4 7 15 12 7 7 18 23 7 14 11 16 6 10 6 4 6 6 8 4 1 9 3 4 3 2 2 3 3 10 16 22 17 36 11 10 2 9 6 4 7 14 13 10 28 2 8 7 3 3 3 18 8 19 12 6 5 9 6 15 31 26 31 10 10 8 11 4 9 50 100 41 21 4 3 3 4 2 3 5 3 1 2 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 2 1 2 2 2 2 5 4 8 3 3 2 3 1 3 15 23 23 30 62 44 17 10 11 5 9 4 2 3 3 3 4 7 4 15 14 16 23 76 14 36 23 22 28 11 16 12 25 17 67 62 31 16 16 12 9 39 14 15 13 28 11 4 3 7 8 8 4 7 2 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 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0; 1HNMR: 74 73 m 6H | 70 69 s 1H | 62 62 s 2H | 52 52 s 2H | 48 48 s 2H | 43 42 q 2H J 71 | 13 13 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1CCN(c2ncnc3c2[nH]c(=O)n3Cc2ccccc2C#N)CC1 | ir: 2 3 5 4 13 14 13 15 2 11 3 5 5 2 2 3 2 7 4 3 1 2 2 1 2 10 4 1 1 4 9 5 3 5 2 2 2 22 47 28 8 11 16 15 22 4 2 3 4 3 3 0 2 2 1 2 2 4 1 0 1 1 2 0 1 1 1 1 1 2 1 1 1 2 2 1 2 2 2 0 3 4 9 4 4 2 1 1 2 5 7 6 2 2 1 1 2 2 1 3 3 5 2 6 3 2 1 1 2 1 0 1 6 11 6 2 3 4 8 12 11 8 6 4 12 4 3 4 3 5 7 3 9 7 3 4 17 10 2 2 2 3 3 2 4 1 1 2 7 9 13 100 51 1 2 3 14 10 5 3 3 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 4 14 4 5 10 8 5 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 2 2 2 4 24 10 3 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 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 95 94 s 1H | 82 82 s 1H | 76 76 m 1H | 75 74 dddd 1H J 9 21 43 68 | 74 73 m 2H | 53 53 d 2H J 9 | 37 37 m 4H | 36 36 m 4H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)c2coc3ccc(O)cc23)cc1 | ir: 0 3 5 2 2 3 5 3 1 4 5 4 7 7 6 3 3 4 6 3 3 4 7 4 4 3 3 2 3 5 3 2 7 5 16 12 5 6 8 16 25 9 11 4 3 5 3 1 3 5 7 1 20 32 24 49 13 4 3 7 14 9 4 6 4 4 4 14 13 11 3 3 3 3 2 2 3 4 4 7 4 11 80 14 6 6 4 6 7 3 2 3 3 2 2 8 3 2 3 4 4 4 5 4 3 2 3 4 5 2 2 7 3 2 1 2 4 3 14 10 6 3 2 3 4 7 8 4 4 2 2 2 4 8 6 3 3 2 4 24 34 6 7 5 3 3 2 4 6 28 28 6 6 14 4 3 3 2 3 3 2 2 9 10 3 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 3 2 2 2 3 2 2 2 3 4 3 3 3 3 2 2 2 2 2 2 3 2 2 3 3 4 5 6 6 22 32 35 14 16 10 6 4 8 100 22 5 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 3 2 2 2 2 3 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 87 87 s 1H | 86 86 s 1H | 79 79 m 2H | 75 75 m 2H | 70 70 m 2H | 69 69 dd 1H J 21 88 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccnc1-c1nsc2cc(F)c(N)cc12 | ir: 8 8 8 8 9 9 11 9 8 9 9 8 12 8 9 9 11 8 10 10 9 9 8 8 9 8 8 8 7 7 9 8 7 8 8 8 8 10 8 7 8 10 7 8 7 8 8 8 9 9 7 9 17 7 8 12 18 11 9 11 7 1 100 0 10 13 8 8 10 12 11 22 19 12 15 20 10 9 8 8 10 11 8 8 8 9 9 7 9 9 7 7 10 22 8 9 14 12 8 13 14 9 7 7 9 12 7 13 11 8 7 9 8 7 7 7 8 10 9 10 9 8 7 8 8 8 8 32 11 10 10 12 9 8 7 9 10 8 7 8 8 7 8 10 9 11 17 30 17 7 8 9 8 7 7 8 8 7 8 14 11 7 12 8 8 8 7 10 8 7 7 8 9 7 7 8 7 7 7 9 7 7 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 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 7 8 7 7 7 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 7 7 7 8 7 7 7 8 9 8 7 8 7 7 8 8 8 8 9 9 9 30 23 18 35 21 45 14 11 8 13 10 9 9 9 8 8 7 8 9 11 23 9 8 7 7 8 11 79 9 7 7 7 7 8 8 7 7 8 8 7 8 9 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7; 1HNMR: 86 86 dd 1H J 21 39 | 80 79 d 1H J 47 | 74 73 dtd 1H J 8 16 78 | 73 72 dd 1H J 39 76 | 72 72 d 1H J 121 | 45 44 d 2H J 35 | 26 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCc2cc(OC)cc(OC)c2C1 | ir: 2 1 2 1 1 1 3 1 0 2 2 2 1 3 4 2 1 2 2 2 2 3 1 1 1 2 2 0 1 3 3 1 1 1 1 0 0 1 1 1 2 1 1 0 6 1 1 0 1 1 2 0 1 1 2 4 2 2 2 6 5 3 2 5 7 7 50 14 7 12 18 17 5 7 3 5 7 3 2 5 18 19 2 1 3 1 12 100 8 4 1 1 1 3 1 1 2 2 9 5 5 7 30 3 3 3 1 1 1 1 0 1 1 1 1 2 2 2 2 2 2 1 1 2 2 2 2 4 7 4 0 2 10 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 4 41 3 1 2 2 13 37 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 2 1 1 2 1 1 1 1 2 1 1 3 1 15 10 7 8 29 10 2 2 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 64 63 d 1H J 22 | 63 63 dt 1H J 9 20 | 39 39 s 3H | 38 38 s 2H | 38 38 s 3H | 30 29 m 2H | 28 28 td 2H J 9 49 | 27 26 q 2H J 71 | 11 11 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NNC(C)=O)n2n1 | ir: 5 7 31 25 19 18 33 7 4 11 9 8 18 25 14 9 11 13 12 6 9 8 2 8 23 20 6 4 5 4 5 6 2 3 4 2 2 1 3 6 3 3 3 2 2 3 4 8 7 7 4 9 13 9 31 13 4 12 7 8 23 5 5 6 17 6 7 7 4 2 4 5 5 8 5 9 15 5 2 4 2 4 3 15 8 4 3 4 3 10 5 10 4 4 19 3 5 20 21 10 15 5 4 3 0 6 17 9 5 5 12 10 44 46 14 11 5 15 12 7 21 22 23 23 11 7 4 7 9 34 8 9 7 6 5 3 18 37 15 6 7 11 47 18 15 36 19 30 43 50 10 9 13 8 4 3 3 3 3 2 2 4 2 3 5 8 14 9 4 2 2 1 2 2 6 3 2 3 1 1 2 3 2 2 2 3 1 1 2 2 1 2 2 4 3 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 2 2 1 1 2 2 1 1 2 2 2 1 1 2 1 1 2 2 1 2 2 2 1 2 2 2 1 3 6 7 8 13 6 7 7 4 3 9 13 5 5 7 11 11 15 53 67 26 37 8 30 15 32 32 12 14 6 3 1 3 2 3 2 3 4 4 6 8 5 10 15 78 100 67 21 10 13 4 4 4 3 2 2 2 3 1 1 2 2 1 1 2 2 1 1 3 1 1 1 2 1 1 1 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 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: 90 89 d 1H J 60 | 88 88 t 1H J 17 | 87 87 m 2H | 85 84 d 1H J 13 | 81 81 d 1H J 13 | 79 78 dt 1H J 23 81 | 74 73 dd 1H J 49 80 | 69 69 t 1H J 38 | 33 32 qd 2H J 37 61 | 20 20 s 3H | 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. |
COC(=O)c1ccc(Br)c(OCC(C)C)n1 | ir: 5 6 10 21 23 15 25 5 4 8 7 3 3 3 3 2 3 3 3 7 38 7 2 3 3 2 2 2 2 2 3 2 3 3 5 6 13 8 36 5 4 4 3 3 3 2 2 4 3 2 3 4 6 9 24 0 4 4 3 2 5 4 4 5 9 3 3 4 5 3 2 2 2 3 2 4 4 5 18 5 3 2 2 2 3 3 9 20 18 6 4 7 15 14 3 2 3 8 5 3 4 2 2 3 5 6 7 3 5 8 3 3 3 3 3 11 21 8 7 8 6 4 12 27 10 27 26 5 8 5 3 3 3 3 2 2 3 6 32 10 7 7 15 86 16 85 15 4 2 2 3 2 2 2 2 2 2 2 7 19 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 3 2 2 2 3 3 3 3 5 4 3 5 9 6 10 20 100 24 4 5 3 2 2 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 80 79 d 1H J 86 | 79 78 d 1H J 86 | 40 40 d 2H J 60 | 40 40 s 2H | 21 20 dtt 1H J 60 72 143 | 10 10 d 6H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1cc(Cl)c2cccnc2c1N1CCN(CCO)CC1 | ir: 12 11 22 13 25 14 27 18 17 23 16 8 20 12 5 15 7 10 6 4 5 4 11 6 7 14 10 10 3 5 4 2 1 9 18 24 10 5 5 7 7 23 8 1 2 5 2 2 3 3 5 3 47 19 7 4 17 6 8 4 3 5 6 11 7 6 14 36 9 7 20 9 4 5 16 6 3 2 11 35 6 8 10 5 13 22 28 61 27 13 5 6 9 3 3 2 4 3 7 17 25 30 8 3 7 2 1 2 4 4 1 2 3 2 2 4 5 3 0 6 7 4 1 5 6 5 14 40 11 22 12 8 3 7 12 3 5 21 25 8 14 16 81 73 16 5 4 3 5 1 1 3 2 1 6 8 2 1 1 3 3 18 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 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 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 0 1 3 4 0 1 3 4 2 3 4 3 1 2 4 3 3 5 10 17 30 30 10 6 3 5 13 100 58 8 0 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 dd 1H J 21 41 | 85 84 dd 1H J 21 76 | 78 77 s 1H | 77 76 dd 1H J 41 76 | 38 38 t 1H J 63 | 37 36 m 2H | 35 34 m 4H | 29 28 m 4H | 26 26 s 2H | 26 25 t 2H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCN1CCC(=C2c3ccccc3COc3ccccc32)CC1 | ir: 2 1 1 1 2 3 5 5 4 3 2 4 1 1 1 1 1 1 1 1 1 0 0 1 1 2 2 1 1 6 6 1 1 1 1 1 1 1 1 11 11 25 23 86 1 3 2 4 1 1 1 0 4 1 2 2 7 3 1 1 1 1 1 5 2 3 3 2 3 9 4 20 4 3 4 10 2 1 1 1 1 3 14 19 11 2 2 1 4 11 9 1 1 1 1 1 2 5 4 2 4 6 3 2 2 1 0 1 3 3 1 3 5 8 5 2 4 2 2 4 2 4 10 7 7 3 3 1 3 2 1 1 1 2 3 2 7 45 3 2 9 4 8 29 40 9 3 2 46 1 0 1 1 1 1 1 1 0 1 7 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 2 3 3 3 4 2 2 4 3 4 3 16 16 15 100 24 5 4 2 1 1 1 2 1 1 1 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 dd 1H J 17 78 | 73 72 m 5H | 72 72 td 1H J 13 77 | 70 70 dd 1H J 13 79 | 52 52 m 2H | 42 41 q 2H J 65 | 28 28 m 6H | 26 25 m 4H | 25 25 t 2H J 67 | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1C(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(C2=NCCN2C)cc1 | ir: 1 4 5 4 1 3 8 3 4 7 18 3 4 4 2 3 1 1 1 4 2 2 4 2 3 5 4 2 3 1 2 1 3 1 2 3 2 1 9 11 7 14 62 70 17 13 4 5 2 4 4 5 3 11 24 33 68 10 4 5 6 1 1 1 1 1 1 2 1 4 3 3 2 3 7 3 2 2 1 1 1 1 2 4 3 1 3 5 4 3 6 2 2 1 1 1 2 5 2 3 2 4 4 8 11 11 0 1 1 1 2 2 2 3 2 3 3 3 4 3 2 2 1 2 4 2 2 4 7 5 2 2 1 1 1 1 2 3 2 18 3 5 23 14 16 21 17 11 17 15 24 36 20 57 30 7 2 2 1 1 1 1 14 8 3 1 1 1 1 0 1 1 0 0 1 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 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 2 4 8 7 6 16 78 22 5 5 2 3 4 2 1 2 1 1 1 1 2 1 1 2 2 0 1 3 10 6 51 100 17 13 6 0 1 1 1 1 0 2 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 85 84 s 1H | 79 79 d 1H J 81 | 78 77 m 2H | 77 76 m 2H | 74 72 m 4H | 72 71 m 4H | 59 58 d 1H J 81 | 38 37 m 2H | 37 36 m 2H | 30 30 s 3H | 24 23 d 3H J 6 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1n[nH]c2c(OC)cc(C(=O)O)cc12 | ir: 1 2 2 2 1 2 1 2 2 2 7 7 12 4 9 3 12 12 28 9 3 62 89 36 20 5 6 5 9 4 5 3 11 11 1 2 2 3 14 13 4 2 3 2 2 1 1 1 1 1 1 1 1 0 4 3 1 1 1 3 2 1 1 1 1 1 3 7 8 6 4 6 3 0 2 2 0 100 54 3 1 1 1 8 11 2 2 2 3 2 2 2 2 2 1 1 1 2 6 6 9 11 1 1 1 1 1 1 0 3 9 10 4 7 7 9 9 6 11 7 4 3 4 6 5 5 10 5 1 1 2 2 2 4 4 2 2 3 5 18 3 0 1 3 5 56 41 26 2 2 1 1 1 1 4 4 1 1 1 5 4 1 0 0 1 0 0 0 1 1 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 2 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 2 1 1 1 1 2 1 2 6 8 2 10 4 9 2 2 2 1 1 1 0 9 14 6 1 1 0 1 1 1 0 1 1 1 1 2 2 3 20 41 10 10 2 1 0 1 1 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 d 1H J 22 | 75 75 d 1H J 22 | 40 39 s 3H | 28 27 q 2H J 72 | 15 14 t 4H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCC1(CC2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O | ir: 1 1 2 2 6 4 2 2 2 2 3 2 1 1 2 2 2 2 1 2 1 1 1 2 3 7 4 2 2 2 4 13 10 7 5 2 4 3 1 2 6 2 7 26 13 3 4 14 26 11 2 0 1 2 2 9 2 1 4 1 2 2 2 2 2 2 1 3 3 11 5 2 4 3 2 8 2 5 2 2 5 5 4 2 2 2 1 2 3 4 4 3 1 1 2 2 2 2 3 3 2 2 2 2 1 2 2 1 1 1 2 2 4 9 9 11 4 7 7 4 4 6 6 7 5 4 2 2 2 2 7 18 3 2 3 1 2 18 31 8 10 2 3 0 5 55 21 3 3 0 1 5 2 3 5 3 3 2 2 6 3 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 2 3 5 3 3 3 6 13 18 100 13 12 7 5 1 3 3 3 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 79 dd 2H J 34 52 | 78 77 dd 2H J 34 52 | 74 72 m 4H | 43 42 d 1H J 40 | 40 40 d 1H J 40 | 29 29 s 2H | 21 20 q 2H J 72 | 10 10 t 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(-c2cccc(-c3nc(C(C)C)[nH]c3-c3cccc(C)n3)c2)cc1 | ir: 5 7 7 3 0 9 11 3 0 4 6 5 1 4 11 5 3 10 14 3 11 13 10 42 17 6 8 9 8 7 5 7 12 13 10 13 30 7 6 0 4 10 18 38 45 19 48 51 28 16 10 0 3 9 7 21 42 13 4 1 4 8 4 2 5 10 11 5 11 12 5 4 5 6 3 2 9 12 11 8 9 10 7 5 5 4 2 1 5 4 6 6 5 3 1 2 6 7 2 5 5 6 2 4 4 6 6 7 9 6 2 3 5 3 2 6 14 11 5 3 6 5 7 15 14 31 5 9 27 12 14 23 24 5 3 5 59 96 11 21 42 49 20 25 22 6 17 32 22 32 28 29 8 14 14 61 20 4 6 24 32 2 2 5 4 1 3 5 3 0 2 5 2 0 2 4 2 0 3 4 2 0 3 4 2 0 3 4 2 1 3 4 1 1 3 3 1 1 3 3 1 1 4 3 1 1 4 3 1 2 4 3 1 2 4 3 0 2 4 3 0 2 4 3 1 2 5 3 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 2 2 3 3 2 2 5 6 3 4 4 4 2 3 5 4 5 9 10 8 13 16 23 49 100 38 32 11 5 7 9 3 0 4 8 3 1 4 5 2 2 4 5 4 3 6 14 12 14 8 6 31 29 7 6 5 7 6 4 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4; 1HNMR: 83 83 t 1H J 21 | 80 79 m 2H | 78 78 d 1H J 13 | 78 78 m 2H | 78 77 m 2H | 77 76 dd 1H J 75 86 | 76 75 ddd 1H J 15 22 75 | 75 74 m 1H | 33 33 p 1H J 55 | 26 26 d 3H J 7 | 26 26 s 2H | 14 14 d 6H J 56 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CCN(CC2CCCCCC2)CC1)C(O)(c1ccc(F)cc1)C1CCCC1 | ir: 5 6 18 6 11 6 4 10 3 3 6 3 6 4 8 4 13 3 2 2 2 1 2 1 1 4 5 3 1 4 6 7 15 5 6 4 14 7 4 8 52 20 15 5 13 5 6 2 5 6 6 4 6 6 34 14 7 7 5 7 4 3 4 2 3 3 1 2 3 9 6 2 3 5 6 3 4 4 6 4 13 4 17 5 5 5 4 36 13 6 14 100 18 13 7 4 3 4 2 2 3 3 2 3 3 4 5 6 4 3 9 6 19 22 9 10 9 5 3 3 3 2 1 1 3 3 2 8 6 3 2 3 2 3 1 2 2 1 1 1 2 1 1 2 4 41 47 4 15 4 7 2 2 6 3 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 2 1 1 1 1 2 1 1 2 2 3 3 3 3 3 3 5 4 1 12 11 7 20 15 7 3 3 2 6 47 31 3 2 1 1 2 2 1 1 1 2 1 1 2 2 3 9 19 8 7 2 2 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 74 73 m 2H | 71 70 m 2H | 63 63 d 1H J 80 | 47 47 s 1H | 38 37 dp 1H J 40 81 | 28 26 m 7H | 26 25 p 1H J 52 | 20 18 m 4H | 19 19 s 0H | 18 12 m 20H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ncc(-c2cccc3c2CCN(C(=O)c2cc4ncc(Br)cn4n2)C3C)c(OC)n1 | ir: 3 1 1 1 2 2 2 1 1 1 1 2 2 1 2 2 2 3 4 14 7 30 15 4 5 2 2 2 6 5 2 1 3 1 1 2 4 5 3 4 1 2 2 7 4 3 9 23 8 9 10 28 50 100 14 22 4 3 3 2 2 2 2 3 4 4 4 6 2 3 4 4 4 7 17 14 3 1 1 1 1 1 2 1 1 1 1 7 1 9 2 2 4 4 4 5 2 1 1 1 3 50 4 2 2 1 2 1 1 1 4 2 1 3 2 1 0 3 2 4 11 11 13 8 3 4 10 4 12 10 25 5 1 1 1 2 2 6 4 1 3 4 17 12 90 79 18 8 4 1 1 3 18 9 11 13 2 4 2 2 39 5 1 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 1 0 1 1 2 1 1 1 1 1 2 2 3 13 1 3 29 10 10 12 11 6 2 2 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 99 98 d 1H J 13 | 88 88 d 1H J 13 | 84 84 s 1H | 79 78 dd 1H J 12 78 | 75 74 m 1H | 73 72 dt 1H J 9 83 | 70 69 s 1H | 50 49 m 1H | 40 39 m 7H | 33 31 m 2H | 14 14 d 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)Cc1ccccc1 | ir: 1 2 3 2 1 1 2 3 2 2 2 1 0 1 3 0 0 1 1 1 1 1 2 1 0 1 1 0 0 1 2 13 2 3 1 2 2 9 5 1 1 2 14 100 4 5 2 1 1 1 1 0 1 3 7 5 2 4 3 0 1 2 1 0 1 1 1 0 2 9 2 2 2 1 2 2 4 3 6 1 2 1 1 2 1 2 6 4 3 16 3 10 7 9 7 2 2 1 10 3 2 4 5 1 1 1 0 1 1 1 4 5 1 1 0 1 1 3 1 1 3 3 2 4 2 1 0 1 1 1 1 1 2 3 2 9 1 2 1 1 1 1 3 13 1 6 5 3 4 4 30 5 1 1 0 1 1 0 1 10 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 0 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 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 2 1 1 2 2 2 1 1 2 2 4 5 12 16 36 45 6 4 4 6 6 7 55 11 8 3 2 3 2 1 2 2 2 4 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1; 1HNMR: 74 74 dd 1H J 13 81 | 74 73 m 7H | 73 72 m 3H | 72 71 m 2H | 54 52 m 2H | 40 40 s 1H | 35 35 dt 1H J 9 141 | 33 32 dt 1H J 8 139 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1I)C(=O)NCC2 | ir: 1 5 6 2 3 5 6 3 1 2 4 2 2 5 5 5 2 4 5 7 13 11 40 20 11 3 3 2 3 5 9 9 16 13 4 12 100 11 7 1 2 4 5 10 3 5 3 1 2 4 2 1 4 10 16 1 10 5 2 1 2 5 3 1 6 9 41 4 4 4 1 0 3 3 1 1 2 3 1 1 3 3 1 1 3 3 2 3 7 3 1 1 4 3 1 2 5 4 0 2 3 2 3 8 6 2 0 1 3 2 0 2 4 5 6 7 3 2 2 4 4 3 1 5 6 2 1 6 3 1 0 2 3 10 1 3 3 1 3 5 4 1 1 3 3 32 2 3 3 3 41 61 8 3 1 5 14 34 3 4 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 0 2 3 2 1 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 3 4 2 1 2 3 3 5 5 9 10 18 16 3 2 1 2 3 2 1 2 3 1 1 2 2 2 1 2 2 2 3 6 9 3 13 28 9 9 5 5 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 3; 1HNMR: 72 72 dt 1H J 9 84 | 70 69 d 1H J 82 | 66 66 t 1H J 40 | 39 38 s 3H | 37 37 q 2H J 42 | 31 30 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ccc2c(NCCCN3CCN(CCCN4CCCCC4)CC3)ccnc2c1 | ir: 6 7 4 4 3 3 4 3 1 2 3 2 3 4 3 4 2 3 6 3 10 6 5 3 4 6 6 8 36 19 5 3 3 4 3 2 3 2 2 3 6 2 2 3 3 1 2 13 6 100 11 3 2 3 4 3 5 6 2 2 3 2 2 2 10 3 3 12 41 11 3 3 3 10 4 2 2 2 4 19 24 31 9 24 8 38 3 2 9 3 3 5 4 12 5 5 6 3 6 6 6 5 16 5 5 3 3 3 3 5 3 10 7 7 11 6 3 3 2 6 5 5 5 7 3 4 3 3 3 4 2 4 4 6 5 5 2 3 4 5 3 11 12 20 10 6 5 6 4 12 4 2 3 2 2 3 5 5 2 0 21 56 14 5 3 4 3 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 3 3 3 3 3 3 1 3 4 3 3 10 8 23 6 29 6 5 4 3 1 2 2 2 2 2 2 3 3 3 3 2 4 4 3 10 4 6 14 32 28 14 4 5 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 84 84 d 1H J 44 | 79 78 d 1H J 21 | 78 78 d 1H J 87 | 75 74 t 1H J 51 | 73 72 dd 1H J 22 88 | 63 63 d 1H J 44 | 34 33 td 2H J 52 59 | 27 26 m 6H | 26 25 m 13H | 20 19 p 2H J 58 | 16 16 m 6H | 15 14 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)N1CCCC2CN(c3nc4ncc(Cl)cc4n4cnnc34)CC21 | ir: 5 6 6 9 17 6 3 4 4 7 5 5 4 14 8 13 7 17 7 5 2 3 7 3 8 2 2 3 3 2 2 4 3 2 2 2 2 2 3 2 3 3 5 18 54 3 4 4 3 4 5 5 4 3 3 3 2 2 2 3 3 3 6 3 2 2 12 7 3 4 5 4 9 2 3 2 2 2 3 2 2 21 3 3 2 2 3 3 4 4 3 3 3 9 7 4 5 9 12 3 2 4 12 12 7 2 7 7 4 4 4 5 5 9 18 40 9 19 10 14 20 23 13 5 5 9 7 6 3 4 7 7 3 4 13 8 10 29 7 2 1 3 3 1 2 38 4 0 1 26 6 100 11 0 3 6 4 3 13 2 2 2 10 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 3 4 5 5 3 3 5 5 6 7 15 20 6 5 5 9 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 92 92 s 1H | 84 83 d 1H J 18 | 82 82 d 1H J 18 | 43 43 m 1H | 41 40 dd 1H J 25 103 | 40 39 m 2H | 39 38 m 2H | 35 35 m 1H | 30 29 ddt 1H J 26 46 53 | 19 18 m 2H | 18 16 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. |
CC(C)(C)C(O)CCN | ir: 2 3 3 2 2 4 5 2 2 2 2 2 2 2 4 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 5 6 2 2 3 4 5 13 6 5 10 6 3 5 3 6 3 3 3 12 5 5 3 4 6 6 5 4 5 18 12 10 13 10 3 5 4 4 6 6 6 9 6 14 27 11 8 5 4 4 3 3 3 2 2 2 2 2 2 3 2 2 2 2 3 2 2 2 2 2 3 3 3 2 3 3 3 4 6 3 4 3 3 4 3 4 6 7 9 23 24 13 4 5 5 4 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 3 2 3 2 6 3 3 2 2 2 2 2 2 2 3 9 6 2 4 5 8 13 17 14 4 3 4 6 0 100 48 2 4 3 2 1 4 3 1 2 3 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 34 33 dddq 1H J 16 46 75 90 | 29 28 m 1H | 28 27 m 3H | 27 27 d 1H J 66 | 17 16 ddt 1H J 45 73 146 | 15 14 ddt 1H J 45 73 146 | 9 9 d 9H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(OC(C)=O)(C(=O)OCC)c1ccc(C(=O)c2ccccc2)[nH]1 | ir: 8 10 9 4 8 7 7 4 9 9 18 9 14 5 9 16 7 27 4 9 2 2 2 1 3 3 10 6 2 2 4 3 13 8 15 10 6 46 29 10 4 4 5 15 4 6 3 4 4 2 7 9 8 8 9 4 6 2 2 3 14 12 7 4 2 3 10 5 9 12 5 16 6 3 6 4 4 21 6 5 1 1 2 3 3 4 4 4 3 2 2 3 1 2 1 1 1 2 4 4 16 9 14 6 2 2 5 15 30 2 5 18 23 12 13 19 10 11 7 8 15 14 21 38 71 35 18 9 6 9 4 3 3 4 9 5 3 2 6 3 15 39 14 10 100 22 13 5 5 1 3 2 3 3 2 4 22 9 3 12 2 4 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 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 2 3 2 2 4 2 2 1 2 3 2 2 2 4 4 7 22 20 13 28 16 54 20 19 9 7 2 5 5 1 1 1 2 1 1 2 2 1 1 1 2 1 2 5 10 21 16 31 24 13 6 3 3 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 92 92 s 1H | 77 77 m 2H | 76 76 m 1H | 75 75 m 2H | 71 71 d 1H J 70 | 71 70 d 1H J 70 | 44 42 m 4H | 22 22 s 2H | 12 12 t 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(Oc1ncn(-c2ccccc2)n1)C(=O)OCC | ir: 12 12 4 8 7 3 9 6 5 3 2 3 22 5 0 15 13 9 8 4 2 4 2 3 11 9 6 6 7 3 11 6 10 8 8 3 3 3 1 3 4 89 50 6 4 2 2 2 3 6 3 4 4 6 6 3 6 2 2 3 1 1 2 5 3 1 3 9 14 12 5 2 3 6 10 11 8 10 38 13 5 1 4 18 13 6 2 6 10 2 4 5 2 2 6 5 25 7 12 3 3 1 3 2 3 6 14 9 9 4 3 4 3 7 7 12 10 9 5 5 5 8 4 5 3 3 12 3 4 17 8 13 6 5 3 9 3 2 3 9 11 77 37 100 68 14 9 4 2 2 3 13 3 6 2 1 1 1 3 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 1 2 2 5 4 4 2 3 3 4 4 4 14 22 13 12 86 21 35 17 4 7 2 3 2 1 2 2 2 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 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 84 84 s 1H | 76 76 m 2H | 75 74 m 2H | 72 71 tt 1H J 13 72 | 49 48 t 1H J 73 | 43 41 m 2H | 22 21 dq 1H J 71 141 | 20 19 dq 1H J 71 142 | 16 15 m 1H | 15 13 m 1H | 11 10 t 3H J 63 | 10 9 t 3H J 75 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=c1cc(-c2ccccc2)c2ccc3ccccc3c2[nH]1 | ir: 1 1 2 5 1 1 1 10 1 1 1 2 13 1 0 2 6 26 3 1 3 10 2 1 7 3 1 1 1 2 2 5 3 1 3 27 6 4 16 36 16 7 49 29 4 2 2 0 1 4 1 0 1 3 10 16 2 1 1 0 1 3 4 2 1 1 4 9 5 23 1 1 1 3 3 1 3 2 1 1 2 6 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 5 24 2 1 1 4 2 1 1 2 2 1 1 1 0 1 1 13 1 2 5 1 1 1 1 1 1 1 6 2 1 2 13 4 4 16 5 2 1 2 3 14 9 13 6 3 3 1 5 47 11 4 2 1 2 3 21 7 5 1 9 1 1 1 14 3 1 0 5 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 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 2 1 1 1 1 1 1 1 2 3 3 5 14 100 28 26 9 2 6 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 3 7 6 21 7 9 3 2 3 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 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: 82 81 dd 1H J 15 78 | 80 79 d 1H J 85 | 78 78 m 2H | 76 75 m 4H | 74 73 m 3H | 68 67 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits