Output
stringlengths 5
127
| Input
stringlengths 850
1.64k
| Instruction
stringclasses 1
value |
|---|---|---|
CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC | ir: 3 3 4 3 1 1 1 2 2 1 1 3 3 3 1 1 2 1 2 1 2 6 6 3 3 1 1 1 2 2 1 1 1 1 2 1 2 2 2 17 14 9 5 8 5 3 3 1 3 2 2 3 2 5 2 5 2 2 2 2 1 3 1 1 4 3 4 5 1 3 2 2 4 4 2 1 1 1 1 1 1 1 1 0 1 3 2 0 1 1 1 1 2 5 2 1 1 1 11 3 7 1 1 2 2 1 2 3 3 2 1 2 3 3 1 3 2 1 2 2 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 3 4 6 1 2 2 1 2 3 7 6 6 24 12 5 18 17 9 4 10 33 2 1 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1 1 1 1 1 1 1 1 2 1 1 3 6 5 5 14 6 3 1 1 1 1 0 0 0 0 0 0 0 1 1 1 2 33 5 2 1 1 0 0 1 1 0 0 3 8 100 3 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 s 1H | 75 74 dd 1H J 17 89 | 73 73 d 1H J 17 | 70 69 d 1H J 89 | 69 69 s 2H | 49 48 p 1H J 29 | 41 40 q 2H J 63 | 39 38 s 3H | 22 21 m 2H | 20 18 m 3H | 18 17 m 2H | 15 14 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc(-c2ccnc(N(CC3CC3)C(=O)OC(C)(C)C)c2)n1 | ir: 10 14 9 29 11 9 7 7 3 13 16 4 2 2 4 2 2 3 5 1 2 3 11 19 2 3 2 5 1 4 9 1 2 1 3 16 5 8 2 6 3 9 4 4 3 43 15 16 49 19 2 0 2 2 1 0 1 3 1 0 5 2 7 7 15 14 26 22 20 4 4 2 4 7 14 8 3 2 1 5 15 29 9 3 12 9 11 5 1 2 1 1 2 2 2 2 4 1 2 16 5 3 3 1 8 3 1 1 2 1 1 2 2 3 8 4 2 7 21 19 11 3 3 4 3 2 3 5 17 6 16 12 27 19 2 5 2 7 14 26 6 6 14 13 10 7 39 43 14 9 5 100 6 12 8 36 2 4 4 5 4 1 4 30 3 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 1 1 2 3 6 2 2 1 1 1 2 2 2 3 6 8 12 20 15 27 46 41 29 9 8 3 2 1 1 2 1 1 0 1 1 2 1 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 d 1H J 54 | 83 82 dd 1H J 12 76 | 79 79 t 1H J 76 | 78 78 dd 1H J 12 76 | 78 77 dd 1H J 22 53 | 77 76 d 1H J 21 | 42 41 d 2H J 55 | 40 40 s 3H | 15 14 m 1H | 14 14 s 8H | 6 5 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CNc2ccc(OCc3ccccc3)c3c2Cc2ccccc2S3)cc1 | ir: 1 2 3 3 4 4 4 9 12 4 9 2 3 3 5 2 1 3 2 1 1 1 2 1 1 1 1 2 4 3 3 2 1 2 1 2 2 3 6 4 10 7 10 3 1 1 1 2 2 2 1 2 4 8 17 43 4 2 2 2 5 3 5 4 2 6 2 2 3 5 3 2 2 1 2 1 1 1 1 0 1 1 1 1 1 2 2 4 6 7 1 1 1 1 1 1 2 3 1 3 1 1 1 1 0 1 2 2 2 1 1 7 6 2 0 1 1 3 5 5 3 1 1 1 2 2 3 3 1 1 1 1 1 2 6 5 2 8 11 18 4 12 4 2 8 2 4 25 9 15 7 14 7 4 4 1 1 1 1 0 1 5 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 2 8 4 3 23 100 20 8 4 0 2 2 1 0 1 2 1 0 1 1 2 0 1 2 1 2 3 3 14 9 23 6 5 3 2 2 2 1 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 72 m 12H | 69 69 m 2H | 68 67 d 1H J 90 | 65 64 d 1H J 88 | 58 58 t 1H J 57 | 51 51 d 2H J 9 | 45 45 dt 2H J 8 55 | 42 41 d 2H J 7 | 38 38 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)no2)nn1 | ir: 11 15 16 11 11 13 12 13 18 18 23 22 15 16 16 22 17 13 10 17 13 14 12 14 31 28 20 32 50 21 28 15 13 14 12 13 14 21 25 17 14 24 14 11 11 12 13 12 31 34 24 34 91 26 18 14 12 13 11 9 20 17 18 40 73 33 16 21 19 10 23 25 28 10 22 21 11 11 12 11 13 11 12 13 11 9 21 22 13 13 20 16 13 12 17 17 15 13 16 14 81 12 11 11 11 12 12 10 11 10 10 11 12 17 21 15 18 12 14 14 16 12 11 15 10 14 13 15 27 41 12 12 13 17 30 54 26 30 24 66 40 34 97 38 22 18 15 16 24 41 20 13 20 11 25 19 16 11 12 21 31 0 88 4 9 12 10 9 10 11 10 9 10 11 10 9 10 10 10 9 10 10 10 10 10 10 10 9 10 10 10 10 10 10 10 9 10 10 10 9 10 10 9 9 10 10 10 10 10 10 9 10 10 10 10 10 10 10 10 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 10 10 10 10 10 10 10 10 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 10 11 11 13 13 11 11 11 14 13 20 24 25 26 35 88 73 100 85 40 14 18 14 15 12 10 10 11 10 10 10 10 10 10 10 10 10 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 79 78 d 1H J 77 | 78 78 t 1H J 9 | 77 77 ddd 1H J 13 40 76 | 76 76 s 1H | 76 75 m 2H | 73 72 dddd 1H J 13 37 90 102 | 71 71 t 1H J 9 | 49 49 d 2H J 10 | 25 24 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1 | ir: 1 1 3 9 15 38 44 5 6 2 2 2 1 1 1 1 1 6 2 2 2 3 8 10 18 10 8 2 7 3 2 1 1 2 2 2 7 4 7 3 10 14 25 26 8 10 2 4 8 3 2 1 1 1 1 0 1 2 2 14 3 0 2 12 6 10 16 14 40 10 2 2 2 2 1 1 23 12 42 7 11 0 3 1 0 1 7 35 26 8 100 8 9 13 4 1 4 5 20 4 2 5 1 3 6 6 9 23 3 2 1 2 0 1 2 1 1 2 2 1 3 3 2 14 5 2 2 2 2 1 3 3 8 8 7 36 22 14 31 18 7 13 3 2 1 3 2 3 12 5 7 11 6 22 24 8 2 1 1 1 5 1 1 1 12 1 0 1 0 0 1 1 0 0 0 1 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 2 2 1 2 3 4 1 2 12 4 4 6 6 22 35 22 6 2 1 2 1 0 1 0 1 1 1 1 1 2 2 2 4 2 2 2 2 1 6 41 13 7 2 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 m 2H | 68 68 d 1H J 121 | 40 40 d 2H J 46 | 33 33 td 4H J 18 67 | 30 29 m 1H | 20 19 m 3H | 17 16 m 2H | 15 13 m 7H | 11 10 m 2H | 9 9 s 5H | 8 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCON=CC(C)N(C(=O)CCl)c1c(OC)ncnc1OC | ir: 1 2 1 1 1 1 2 1 1 1 1 3 1 1 1 1 1 2 2 1 1 3 2 1 1 2 2 1 1 1 1 1 3 1 1 2 1 6 1 3 5 2 1 3 5 7 4 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 2 3 1 1 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 4 20 2 1 1 1 3 3 1 1 2 2 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 2 5 7 3 3 3 1 1 1 1 1 1 0 1 1 0 1 2 9 100 3 3 1 1 1 0 1 3 3 0 34 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 82 82 s 1H | 73 73 dq 1H J 9 71 | 48 48 p 1H J 71 | 42 41 m 2H | 40 39 m 2H | 40 39 s 6H | 16 16 dd 3H J 11 71 | 14 13 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cccc2[nH]c3cc4c(c(OC)c3c12)CCCC4 | ir: 11 9 10 8 7 11 24 33 9 14 14 17 13 21 9 9 8 9 14 16 12 15 17 9 9 9 9 7 7 8 8 7 7 9 9 10 11 9 8 8 10 12 10 8 13 13 50 47 10 11 9 6 10 10 8 6 8 11 18 19 9 9 8 7 14 48 32 11 8 10 10 11 11 9 7 7 9 9 7 7 8 9 7 7 12 9 7 7 10 11 7 7 9 8 7 17 19 25 11 8 8 8 7 8 9 11 13 17 26 18 7 14 31 16 9 11 65 17 13 11 12 15 7 9 9 8 8 10 10 8 7 8 9 7 7 10 21 11 8 9 10 18 16 12 19 26 12 13 9 7 7 9 9 9 7 9 8 5 9 15 15 0 100 14 7 10 8 6 7 8 7 7 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 7 7 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 7 7 8 7 7 7 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 9 7 8 8 8 9 11 10 9 7 8 9 10 16 17 12 23 27 33 13 9 8 8 8 7 7 8 8 8 7 8 9 8 7 8 8 7 7 8 9 8 12 24 23 22 32 15 9 8 8 8 8 7 7 8 8 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 8 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8 7 7 7 8; 1HNMR: 79 78 dd 1H J 12 78 | 78 78 s 1H | 76 75 dd 1H J 11 82 | 73 73 t 1H J 80 | 71 70 t 1H J 9 | 40 39 s 3H | 39 39 s 3H | 29 28 ddt 2H J 16 49 79 | 28 27 tdd 2H J 9 21 47 | 18 17 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(CC2Cc3ccccc3C2=O)cc1 | ir: 14 11 13 10 13 10 8 22 19 12 14 15 14 12 33 58 14 13 6 5 6 9 16 16 7 4 3 6 5 15 12 6 7 8 10 27 16 9 6 16 57 49 29 13 9 4 8 12 11 0 6 8 5 11 10 58 64 32 14 14 8 1 4 8 4 2 10 8 5 10 17 7 6 2 12 18 6 4 12 7 4 7 13 8 3 3 5 11 30 6 7 13 19 8 7 10 10 5 9 36 11 7 12 9 4 5 6 7 8 9 8 8 3 5 14 99 30 15 18 8 11 32 20 15 27 28 15 11 5 6 6 9 13 12 12 28 30 33 20 6 5 16 18 73 32 16 16 46 25 36 35 14 16 8 12 9 4 7 13 11 4 6 6 2 3 6 3 0 3 6 3 0 3 6 3 0 3 6 3 1 4 5 3 1 4 6 3 1 4 5 2 2 4 5 2 2 4 5 2 2 6 5 2 2 5 4 1 3 5 4 1 2 5 4 1 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 1 4 5 2 2 4 5 2 2 4 5 2 2 4 4 2 2 4 4 2 2 5 5 2 2 5 4 2 3 6 5 4 7 10 6 2 9 11 14 10 9 22 15 7 100 69 87 17 14 18 4 4 7 7 4 5 5 6 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 5 4 2 3 5 4 2 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 3 5 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 2 3 5 3 2 3 5 3 2 3 5 3 1; 1HNMR: 80 79 m 2H | 78 77 dd 1H J 21 76 | 75 74 m 2H | 73 73 m 1H | 73 72 m 2H | 39 39 s 2H | 36 35 p 1H J 66 | 31 30 m 2H | 29 28 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(O)C(CCc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 | ir: 7 3 3 6 4 6 3 3 5 7 3 2 3 2 2 3 2 2 3 4 3 2 3 4 3 3 3 3 2 4 16 12 5 7 3 2 7 3 3 3 30 40 14 4 5 1 4 4 3 3 5 4 3 2 5 30 16 2 3 4 2 7 3 3 2 3 4 8 13 0 17 9 5 2 4 8 8 3 8 5 3 3 4 7 3 0 100 11 7 9 9 10 3 4 6 4 3 3 3 5 6 3 2 3 2 2 2 2 2 2 4 4 3 3 4 5 4 5 3 4 4 3 2 3 3 3 3 8 7 4 5 4 3 5 23 42 6 3 3 24 9 5 9 20 13 9 8 4 4 7 5 1 7 10 8 3 2 2 3 3 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 4 3 2 4 4 3 4 4 6 11 12 33 31 50 39 14 7 9 8 8 7 30 19 1 4 3 2 3 2 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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: 75 75 ddd 3H J 18 35 85 | 75 74 m 2H | 74 73 m 1H | 73 72 m 3H | 72 71 m 2H | 71 71 m 1H | 71 70 m 1H | 40 39 pd 1H J 51 64 | 28 27 m 3H | 27 26 dtt 1H J 10 86 135 | 22 21 dtd 1H J 72 85 141 | 19 18 dtd 1H J 71 84 141 | 12 11 dd 3H J 15 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCc3ccccc3C2)c(F)c1 | ir: 0 1 1 2 0 1 2 0 0 2 1 1 1 1 0 2 3 1 1 2 1 2 4 2 3 5 1 1 1 0 1 2 2 2 1 1 2 2 7 10 11 89 73 10 5 5 2 3 2 2 1 6 7 24 20 11 16 1 2 0 1 1 1 0 1 5 8 9 4 8 1 0 1 1 1 1 1 1 0 0 0 1 1 1 1 2 1 2 7 8 4 2 3 3 2 1 3 2 5 4 2 2 2 2 22 5 12 2 2 1 0 0 1 0 0 1 1 0 1 1 1 1 0 3 3 2 1 1 1 1 1 2 1 0 0 0 1 2 14 4 1 6 2 1 1 1 2 3 3 13 24 11 31 5 17 2 3 2 1 1 1 1 3 1 6 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 1 1 1 0 0 1 1 1 2 4 10 13 34 21 6 5 2 1 3 1 1 1 1 1 1 1 1 1 0 0 1 1 1 3 5 6 20 100 9 2 1 2 1 1 0 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; 1HNMR: 87 87 s 1H | 85 85 s 1H | 75 74 m 2H | 74 74 dd 1H J 22 85 | 73 72 dd 1H J 22 121 | 72 71 m 5H | 71 70 m 1H | 70 69 dd 1H J 47 86 | 44 44 d 2H J 6 | 35 35 m 2H | 30 29 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CN1CCCC1)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1 | ir: 3 2 3 3 6 6 3 4 3 2 3 3 6 8 11 2 3 2 2 2 2 2 2 2 1 5 2 5 2 4 13 3 12 5 24 39 18 14 10 18 18 5 2 7 7 6 3 9 8 6 4 10 6 31 51 7 18 11 5 2 7 3 4 3 11 3 6 15 5 17 47 0 4 5 2 2 3 4 6 9 4 4 3 5 3 2 11 10 15 10 4 4 3 7 2 2 2 3 3 6 2 2 2 7 5 10 57 10 2 4 5 7 5 4 6 2 4 6 5 5 3 3 2 4 9 8 3 3 7 3 3 1 2 2 3 13 12 8 6 7 4 4 18 100 19 8 5 10 17 5 9 30 16 12 5 2 2 2 2 2 2 6 12 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 2 2 3 4 3 3 3 3 3 2 5 3 25 13 11 13 70 45 12 7 5 2 2 2 3 3 1 2 2 1 1 1 2 1 1 2 2 3 2 7 43 31 7 4 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 97 97 s 1H | 85 85 d 1H J 18 | 78 77 dd 1H J 18 86 | 74 73 m 5H | 72 71 dd 1H J 21 87 | 69 68 d 1H J 87 | 68 67 d 1H J 86 | 65 64 dt 1H J 9 19 | 51 50 m 1H | 32 32 s 2H | 30 29 dddd 1H J 7 59 84 145 | 29 28 m 5H | 23 22 m 1H | 21 20 dddd 1H J 49 59 86 143 | 18 17 p 4H J 21 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cnc2cc(COC(=O)Nc3nnc(-c4ccc(Cl)cc4Cl)s3)ccc21 | ir: 3 2 7 1 1 1 2 2 1 1 1 1 0 1 1 1 0 1 1 2 2 1 2 3 6 7 5 3 2 2 3 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 2 3 3 3 1 1 2 1 1 1 1 1 2 2 2 3 5 2 1 1 1 1 1 1 1 1 1 1 0 2 1 1 0 1 3 3 2 3 1 1 2 1 1 1 1 2 1 1 3 3 1 1 1 1 1 1 1 1 1 1 2 1 1 0 0 1 1 1 1 0 1 1 2 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 6 2 11 100 8 1 1 2 7 1 3 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 0 1 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 1 0 0 1 1 1 2 2 5 5 4 5 2 1 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 4 30 20 2 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 97 97 s 1H | 81 81 d 1H J 9 | 80 79 d 1H J 21 | 79 78 d 1H J 84 | 77 76 m 2H | 75 74 d 1H J 81 | 74 73 ddt 1H J 9 21 82 | 53 53 t 2H J 9 | 38 38 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1-n1nc(OC2CCC3(CC2)OCCO3)cc1-c1ccc(Cl)cc1 | ir: 1 2 1 1 3 4 3 3 2 3 0 6 3 3 1 1 2 1 2 3 3 1 0 1 1 2 1 1 0 1 0 0 0 1 0 1 1 1 1 5 3 5 20 16 6 12 2 1 1 0 1 1 1 4 7 15 6 3 3 1 4 2 6 5 4 1 3 1 4 7 2 2 2 6 5 5 3 2 1 1 1 0 1 3 2 2 2 5 1 2 1 3 1 1 1 2 7 1 1 1 0 1 2 1 1 2 17 4 1 2 3 3 2 4 1 7 3 4 4 2 2 8 8 4 2 2 2 5 3 2 3 8 3 2 12 5 0 20 5 12 4 2 1 1 2 18 2 6 20 6 2 1 2 0 1 3 3 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 3 1 1 2 1 2 2 2 3 3 11 19 14 100 25 11 5 7 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 m 3H | 74 74 m 2H | 74 73 td 1H J 12 71 | 73 72 td 1H J 14 71 | 70 70 dd 1H J 12 71 | 61 60 s 1H | 48 47 p 1H J 51 | 39 39 d 6H J 125 | 21 20 dddd 2H J 51 71 95 139 | 20 17 m 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1cc(-n2c(Br)c(Sc3cccc(C(=O)OCC)c3)c3ccc(Cl)c(F)c32)cn1 | ir: 12 6 1 7 9 6 7 9 32 20 10 31 10 7 8 5 3 3 5 5 5 3 5 3 3 1 1 2 4 2 3 41 4 5 5 3 5 2 1 2 2 1 2 2 3 4 8 23 5 1 2 3 5 15 15 11 2 3 5 4 1 1 9 5 2 1 5 15 5 6 8 4 5 7 4 3 3 3 7 4 2 2 2 2 1 1 1 3 36 7 31 7 4 1 3 2 0 6 8 2 1 1 2 1 1 1 2 2 0 2 2 8 10 26 7 15 8 14 17 8 7 3 6 3 14 6 16 3 8 18 5 3 2 3 5 9 3 4 7 17 4 3 4 28 9 18 100 11 4 7 9 17 6 13 1 1 1 2 1 5 13 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 0 0 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 3 2 1 3 5 3 2 2 2 3 2 5 9 8 18 22 84 60 8 27 17 11 5 3 3 2 0 2 3 1 1 2 2 1 0 1 2 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0; 1HNMR: 81 80 d 1H J 90 | 79 79 dt 1H J 21 70 | 79 78 t 1H J 20 | 77 77 s 1H | 75 74 m 2H | 74 73 s 1H | 73 73 dd 1H J 49 89 | 44 44 q 2H J 64 | 40 39 td 2H J 9 41 | 19 18 m 2H | 14 14 t 3H J 64 | 10 10 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)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F | ir: 10 13 8 2 3 3 5 3 4 6 7 18 2 5 5 1 1 1 2 1 1 2 4 0 1 2 2 1 1 2 2 7 2 2 3 1 7 3 2 10 3 17 3 2 2 2 4 2 1 2 3 4 9 10 11 23 3 5 4 1 2 8 3 2 2 23 10 17 18 22 3 1 2 1 3 1 7 8 1 9 9 3 2 2 3 12 6 5 3 2 2 6 7 6 2 4 3 5 9 38 3 3 5 8 3 1 1 3 5 2 2 8 9 3 6 2 6 7 6 10 13 6 7 6 4 5 9 9 7 11 4 6 4 4 3 2 2 1 1 2 5 4 7 14 5 2 5 5 23 43 9 12 22 3 9 3 2 0 1 3 7 2 1 2 2 1 1 1 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 3 5 2 2 3 2 2 4 2 2 3 10 5 2 25 3 21 100 22 14 11 4 3 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 dd 1H J 7 47 | 73 72 ddt 1H J 9 46 81 | 72 71 dd 1H J 21 121 | 71 70 dt 1H J 9 121 | 70 69 ddd 1H J 22 82 104 | 46 46 d 2H J 7 | 39 38 p 1H J 42 | 37 37 d 2H J 7 | 30 30 m 1H | 29 28 ddd 2H J 56 83 122 | 27 26 ddd 2H J 55 82 121 | 20 19 dddd 2H J 42 56 82 126 | 18 17 dddd 2H J 42 57 82 128 | 16 16 s 7H | 11 10 m 2H | 8 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)CS(=O)(=O)Cc1ccc(Cl)cc1 | ir: 6 5 4 8 10 13 15 12 8 4 6 54 38 10 34 23 25 24 21 49 67 12 4 7 4 3 3 3 3 1 1 2 4 3 4 5 3 1 2 2 2 1 2 3 4 14 18 8 5 4 6 3 2 3 8 49 49 12 2 4 2 1 2 3 1 1 3 4 19 17 3 3 5 4 2 16 9 26 20 31 11 9 20 16 34 34 40 26 3 3 6 6 6 18 8 7 1 2 4 4 1 1 3 2 0 2 5 3 12 28 28 45 16 7 5 2 3 3 4 4 2 5 8 8 10 11 10 9 1 3 3 1 1 4 3 2 1 4 4 5 5 3 100 75 15 6 25 7 5 5 4 11 6 3 2 1 1 3 2 0 1 3 1 0 1 2 1 0 1 3 1 0 1 3 1 0 2 2 1 0 1 2 1 0 2 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 0 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 3 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 5 30 31 6 2 2 2 2 4 21 20 19 13 22 19 3 6 4 2 0 3 10 64 94 9 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 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 74 73 dt 2H J 9 80 | 73 73 m 2H | 45 45 s 2H | 44 44 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2cccc(Cl)c2)c(F)cc1-c1ncnc2cc(SCc3ccccc3)ccc12 | ir: 1 1 2 1 2 2 2 3 1 2 2 1 1 1 2 2 2 1 2 2 1 1 7 1 1 1 9 4 3 5 3 2 5 5 2 7 37 5 3 1 2 3 3 1 3 2 3 23 20 55 10 0 1 2 2 1 1 2 1 1 2 2 2 2 3 4 4 4 21 22 5 4 2 2 2 1 2 2 3 2 2 2 1 1 2 9 3 4 5 2 1 2 2 3 1 1 3 5 6 4 2 1 1 1 2 1 1 2 2 4 3 3 2 2 1 1 3 3 3 3 2 2 2 3 2 4 2 3 2 5 2 2 1 3 5 11 12 10 12 2 2 3 17 4 2 1 3 3 2 1 2 10 9 2 7 3 22 3 3 8 2 1 1 5 3 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 2 2 2 7 6 15 100 19 7 3 2 3 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 93 92 s 1H | 82 82 d 1H J 83 | 81 80 d 1H J 22 | 76 76 d 1H J 121 | 75 74 m 2H | 75 73 m 9H | 73 72 m 1H | 42 42 d 2H J 9 | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)C(=NO)c1ccccc1C | ir: 16 22 15 53 26 46 26 31 39 16 20 55 30 26 14 15 25 30 24 12 9 9 16 6 8 21 62 100 11 23 42 18 12 7 10 16 11 58 59 23 70 41 86 23 8 6 7 5 3 4 4 2 2 4 4 5 5 6 4 0 3 5 3 1 3 4 4 6 11 12 14 23 29 30 21 25 45 21 13 10 7 10 7 7 6 4 3 3 5 11 14 5 20 72 17 8 7 7 8 25 40 29 9 5 5 8 2 3 4 3 4 5 4 3 2 2 5 6 7 13 36 67 8 7 10 5 5 7 7 15 11 30 60 24 3 5 6 19 23 10 5 18 30 19 27 24 96 55 42 20 4 5 13 19 4 5 3 2 2 9 11 1 2 4 2 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 3 2 1 3 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 4 4 1 2 3 2 1 2 3 2 1 2 4 3 2 2 3 2 1 2 3 2 0 2 4 2 0 2 3 2 1 2 3 2 1 2 4 2 2 4 4 2 1 2 3 2 1 3 4 1 1 3 3 1 1 3 3 1 1 3 3 1 2 6 4 2 2 5 3 1 3 4 4 2 4 7 6 21 15 13 43 77 79 15 10 1 10 8 14 92 29 4 4 4 3 3 4 5 6 5 10 20 12 41 59 14 18 50 32 9 6 4 3 1 3 3 1 2 3 2 1 2 3 3 1 2 3 2 2 2 4 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 1 1 2 3 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 76 76 dd 1H J 16 74 | 75 74 m 1H | 74 74 td 1H J 12 75 | 73 73 td 1H J 16 77 | 70 69 q 1H J 48 | 29 28 d 3H J 49 | 24 23 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(NC(=O)OCc1ccccc1)c1nc2cnccn2c1I | ir: 4 6 4 9 21 7 3 5 2 6 20 11 23 33 25 14 21 10 7 3 3 3 3 4 2 1 4 10 4 25 55 13 4 2 2 3 8 3 10 22 62 7 4 2 3 4 2 11 9 36 13 3 4 1 2 4 1 1 5 3 1 0 1 4 2 5 43 5 8 21 17 17 4 5 2 12 9 8 37 7 13 20 28 18 3 2 1 3 4 24 3 5 4 2 4 2 1 23 9 3 2 1 2 1 3 2 4 3 6 2 3 3 1 3 9 18 4 8 56 7 3 21 18 9 4 6 52 6 4 8 7 3 2 3 7 26 5 4 8 10 53 32 41 59 16 29 7 8 3 2 2 9 7 2 3 1 1 1 1 1 1 1 1 1 1 5 11 1 1 1 1 0 1 1 4 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 2 2 6 3 5 5 3 9 21 11 25 31 32 64 100 69 39 38 14 4 3 4 3 2 1 3 2 1 1 2 2 1 1 2 7 3 2 17 40 35 34 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 88 88 d 1H J 13 | 87 86 d 1H J 66 | 84 84 dd 1H J 13 66 | 74 73 d 4H J 42 | 73 73 m 1H | 57 57 d 1H J 77 | 51 50 s 2H | 50 49 dq 1H J 53 77 | 18 18 d 3H J 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)C(C1CCCCC1)=NCC2 | ir: 4 4 2 4 6 7 12 11 9 18 14 7 10 3 4 7 5 6 14 10 4 7 11 11 5 9 2 3 3 1 3 3 4 8 2 3 3 2 3 6 4 1 5 5 3 1 2 5 7 5 7 4 31 100 45 17 6 2 5 6 6 1 6 9 12 100 46 21 15 42 21 22 14 23 5 5 2 1 3 3 2 1 2 2 1 2 9 9 10 2 5 4 15 13 5 3 2 2 3 5 19 39 34 17 16 9 9 6 8 8 21 54 34 58 37 23 6 18 11 14 6 9 19 9 6 8 18 10 1 4 3 2 1 3 4 12 3 4 4 1 36 38 8 8 6 23 89 41 3 5 7 21 13 5 19 14 5 5 2 1 1 3 2 1 3 3 2 0 2 3 2 0 1 3 1 1 2 2 1 0 2 2 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 2 0 1 2 2 0 1 2 2 1 1 3 1 0 1 3 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 2 3 2 1 3 3 3 3 12 13 19 10 8 8 7 5 8 35 77 7 48 51 96 17 6 8 3 2 3 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 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 0 1 2 1 0; 1HNMR: 71 71 dd 1H J 26 85 | 71 70 dt 1H J 9 84 | 70 69 d 1H J 27 | 40 39 m 2H | 38 38 s 2H | 31 30 q 1H J 59 | 30 29 dddd 2H J 8 20 55 65 | 20 19 m 2H | 17 16 m 4H | 16 14 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(-c2cccc(C(=O)CC(=O)OC(C)(C)C)c2)nn1 | ir: 7 6 7 4 3 7 5 6 5 11 14 5 5 7 27 17 4 27 2 6 8 7 7 8 17 9 6 7 7 11 45 13 24 9 6 7 63 38 6 9 3 1 10 8 5 0 6 49 19 10 4 18 9 86 39 0 12 10 3 0 7 15 23 31 4 6 3 9 18 40 3 2 17 5 2 2 2 2 3 8 5 6 3 2 2 2 2 2 3 4 19 6 3 4 5 2 3 4 4 2 2 2 2 5 8 10 4 3 5 5 5 22 4 33 6 5 9 6 13 19 22 23 10 38 28 19 25 20 43 34 29 13 10 58 53 8 3 5 6 12 31 14 16 100 97 88 48 29 31 26 5 4 4 6 7 35 7 3 6 5 3 1 2 3 2 1 2 2 2 1 1 2 2 1 2 3 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 5 4 3 3 5 11 7 3 3 4 6 5 6 33 23 27 32 51 72 34 19 5 6 5 3 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 83 83 t 1H J 21 | 80 79 ddd 1H J 14 21 77 | 79 78 d 1H J 82 | 78 77 ddd 1H J 15 22 88 | 77 76 dd 1H J 77 88 | 71 70 d 1H J 82 | 41 40 s 2H | 39 39 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1cnn(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 | ir: 0 2 5 10 1 2 3 1 1 2 4 3 12 3 3 1 0 4 6 1 0 2 3 3 5 27 3 1 1 2 2 1 0 2 3 2 1 1 1 1 2 2 6 2 2 3 12 3 3 5 3 3 7 13 12 13 12 6 5 1 3 7 3 3 6 7 4 10 15 11 4 1 3 3 2 2 4 2 1 0 2 2 1 2 29 5 7 9 20 11 2 4 3 2 1 1 2 2 1 1 8 12 3 4 16 2 1 1 2 2 2 17 6 4 1 1 3 9 15 16 17 49 50 9 15 13 1 7 10 2 2 2 4 1 1 1 2 1 1 2 6 2 1 2 2 1 6 5 8 6 3 26 4 3 13 3 1 1 2 3 3 1 4 2 1 0 1 1 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 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 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 2 2 1 1 2 1 0 1 1 1 0 1 2 2 4 5 5 9 65 8 7 3 26 8 2 1 1 1 2 1 0 1 2 1 0 2 2 0 0 2 3 1 1 6 49 87 100 10 1 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 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 83 83 d 1H J 16 | 81 81 s 1H | 81 80 s 1H | 80 80 d 1H J 18 | 78 77 m 2H | 74 74 m 2H | 44 43 q 2H J 64 | 14 14 t 4H J 64 | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F | ir: 47 19 1 18 9 4 3 3 2 3 2 2 1 1 7 3 2 1 1 2 14 12 6 2 1 3 2 4 2 1 4 3 7 4 2 3 4 4 3 5 2 2 2 4 4 3 10 2 3 2 2 2 2 1 4 10 18 6 2 1 2 1 1 1 1 1 1 1 2 13 6 4 3 2 1 1 1 2 1 1 1 1 1 0 1 2 35 5 4 3 4 1 4 2 1 1 1 2 3 6 11 7 9 12 49 13 6 32 13 5 6 1 4 1 1 2 3 1 8 14 7 17 4 3 4 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 0 1 4 6 1 1 1 4 2 3 30 1 1 1 2 3 14 8 2 4 4 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 0 0 1 1 0 1 1 0 1 0 0 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 3 4 3 2 1 1 2 1 1 2 3 8 5 3 3 5 2 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 7 2 1 0 2 2 1 4 100 6 8 3 7 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 0 0 0 1 0 0 0 1; 1HNMR: 94 93 d 1H J 38 | 74 73 dt 1H J 47 75 | 71 70 dd 1H J 75 102 | 47 47 dd 2H J 36 47 | 30 30 tq 2H J 23 90 | 27 26 qt 2H J 90 141 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(C2=CCC(N3CCNCC3)CC2)cc1 | ir: 1 1 1 9 4 16 1 0 1 1 1 1 1 1 2 3 1 1 1 2 1 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 2 0 1 7 2 2 2 3 1 0 1 2 3 2 7 88 100 32 33 14 8 3 4 0 4 6 7 14 10 11 4 6 4 2 2 3 1 2 1 2 1 0 1 1 0 11 16 3 3 3 7 12 10 3 0 1 4 3 2 2 4 7 8 7 3 3 2 2 3 3 18 41 55 2 10 5 4 13 8 9 3 1 4 2 1 2 3 2 2 2 19 21 11 4 3 2 1 2 2 4 1 1 0 2 1 0 0 4 28 9 2 1 2 5 4 2 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 3 2 2 1 2 1 1 1 2 5 7 17 16 15 20 2 3 1 4 1 1 1 1 1 1 1 1 3 4 2 2 2 28 25 11 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 70 70 m 2H | 61 60 tdt 1H J 9 18 53 | 30 29 m 3H | 29 27 m 5H | 27 26 m 2H | 27 26 m 1H | 24 23 m 1H | 24 23 m 1H | 21 20 dddt 1H J 10 53 63 145 | 20 19 dddd 1H J 55 65 82 119 | 18 17 dddd 1H J 55 64 82 118 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1nc(Br)n2c1c(C)nc1scnc12 | ir: 0 1 1 0 1 1 0 0 2 0 1 0 1 0 0 2 1 0 0 5 9 100 9 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 2 0 1 0 0 1 1 0 0 0 2 1 0 1 1 1 1 1 1 0 0 1 1 1 1 3 2 2 1 1 2 4 4 1 0 0 1 1 0 0 0 1 1 1 2 2 1 1 1 2 1 0 0 1 1 1 6 1 1 4 1 1 0 0 1 1 1 1 1 3 1 1 1 4 4 1 2 1 2 1 1 1 0 1 5 0 1 0 0 1 6 16 2 4 1 1 1 0 0 1 1 1 8 3 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 4 3 1 1 1 1 1 1 2 2 1 3 3 16 12 24 7 2 1 3 4 2 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 s 1H | 28 28 s 3H | 28 27 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)NCC1CCOc2cc(S(=O)(=O)c3ccccc3)ccc21 | ir: 1 3 3 1 6 7 3 3 4 4 7 9 7 7 12 14 15 7 3 3 15 7 5 4 6 3 4 1 2 11 18 10 5 5 3 7 4 14 11 6 67 9 5 1 5 3 2 3 2 2 2 1 2 4 5 3 12 3 1 2 2 2 3 6 19 4 3 8 4 2 2 1 2 2 4 2 3 11 5 1 1 2 10 9 15 100 2 1 3 5 0 2 6 31 2 2 2 2 3 3 3 2 1 2 3 2 3 2 3 2 3 2 3 1 0 1 2 1 1 3 6 4 8 12 7 4 2 3 5 3 2 5 3 2 4 14 2 1 1 2 2 1 4 28 12 15 19 4 11 14 8 6 3 2 1 3 2 0 22 12 2 3 1 3 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 1 4 3 3 3 9 4 11 56 22 7 4 1 2 2 1 1 2 3 2 1 2 2 1 1 7 2 1 1 2 2 10 21 8 12 2 3 6 51 56 5 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 dt 2H J 12 80 | 76 75 m 4H | 74 73 m 2H | 62 61 t 1H J 55 | 52 52 s 2H | 43 42 ddd 1H J 33 60 110 | 42 41 ddd 1H J 33 60 112 | 36 35 ddd 1H J 45 54 132 | 33 32 m 2H | 23 22 dtd 1H J 33 60 144 | 20 19 dtd 1H J 33 60 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(CC1CC1)NNc1nncc(N2CCC3(C=Cc4ccccc43)CC2)c1Cl | ir: 5 2 7 5 2 3 2 2 2 4 3 1 1 1 3 2 2 5 5 4 4 4 2 13 21 7 9 4 4 14 8 5 7 4 8 8 7 12 4 3 25 27 68 32 6 7 3 6 2 6 2 5 2 3 5 4 2 5 3 1 1 1 1 2 1 2 2 6 1 1 4 2 1 2 2 14 6 2 1 2 5 3 1 1 2 5 3 4 1 2 4 7 3 4 3 14 7 2 2 5 9 3 0 3 4 2 2 1 0 2 1 4 2 1 5 3 2 2 2 9 2 2 8 5 6 33 19 9 11 2 7 5 5 3 11 11 27 36 18 4 4 9 3 9 7 26 42 31 17 20 4 8 6 13 6 9 5 2 3 18 3 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 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 2 6 1 3 2 1 2 6 2 3 12 15 27 35 15 7 2 6 2 2 1 2 1 2 1 1 1 1 1 2 3 4 4 3 10 19 42 100 18 27 9 7 1 4 1 1 0 0 1 1 1 2 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 d 1H J 70 | 83 82 s 1H | 74 73 m 2H | 74 73 s 1H | 71 71 m 1H | 68 68 d 1H J 83 | 62 62 dq 1H J 9 83 | 37 37 ddd 2H J 35 62 125 | 34 34 ddd 2H J 35 62 125 | 24 23 m 3H | 23 23 m 1H | 21 20 dddd 2H J 9 35 62 121 | 16 15 tt 1H J 59 70 | 7 6 m 2H | 4 3 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CC(O)CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC | ir: 30 11 13 7 12 6 3 10 12 3 3 19 26 13 3 6 9 16 12 5 9 2 5 9 5 1 2 5 5 2 2 4 4 1 1 5 6 2 14 6 5 7 8 14 8 14 9 7 5 1 2 5 3 0 3 7 4 1 4 14 8 6 8 9 7 1 7 9 8 4 17 20 15 6 26 22 27 8 25 17 14 19 30 17 100 53 84 40 17 6 17 19 21 7 5 8 16 22 30 18 34 40 32 33 13 14 25 19 47 16 15 19 19 33 23 40 17 25 18 43 20 13 17 8 12 12 25 8 21 13 7 5 1 4 4 2 2 4 4 2 1 3 3 2 1 3 3 1 1 3 2 1 1 3 3 0 1 3 2 1 1 3 2 1 2 4 2 0 2 3 2 0 2 3 2 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 6 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 0 2 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 2 2 5 6 5 11 9 10 9 22 28 13 3 6 30 22 12 47 30 87 24 7 6 3 4 3 3 3 2 3 14 10 4 4 3 3 1 2 3 1 1 2 3 1 1 2 3 1 2 3 3 1 1 3 2 1 1 3 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 44 43 tdq 1H J 19 59 76 | 40 40 m 1H | 39 39 dddd 1H J 18 37 60 70 | 30 29 d 1H J 55 | 19 18 m 2H | 18 18 d 3H J 20 | 18 16 m 1H | 17 16 m 2H | 15 14 m 1H | 14 13 m 1H | 14 14 s 3H | 13 13 s 3H | 13 12 m 9H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(CNC(=O)OC(C)(C)C)COc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12 | ir: 7 8 0 14 17 9 11 9 6 6 4 9 4 6 4 4 5 11 9 7 7 4 14 5 4 4 4 5 5 3 4 5 3 3 3 6 15 3 38 5 4 4 9 9 6 27 6 7 5 4 12 7 54 13 8 6 5 4 6 7 31 26 38 15 11 11 11 13 5 5 6 5 4 6 6 19 10 10 4 15 6 5 5 6 7 4 3 3 3 4 5 6 23 18 5 6 5 4 5 7 20 13 8 4 4 4 8 19 12 22 21 7 6 4 4 6 9 17 19 45 48 17 23 6 8 11 12 38 12 53 31 19 6 8 6 8 5 9 16 8 8 7 10 8 20 21 8 6 12 23 19 24 5 6 6 6 8 13 4 3 3 3 3 3 3 3 5 10 17 3 3 3 3 4 3 3 4 4 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 4 4 3 3 4 3 4 5 5 4 4 10 14 5 5 5 11 6 6 5 6 8 6 12 23 100 62 61 100 40 15 13 8 6 5 5 4 3 4 4 3 3 3 3 3 4 4 3 7 15 16 19 19 28 10 10 4 5 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2; 1HNMR: 85 85 d 1H J 17 | 82 82 d 1H J 80 | 81 81 d 1H J 80 | 79 78 d 1H J 93 | 78 77 dd 1H J 14 92 | 75 75 m 1H | 74 74 t 1H J 87 | 71 71 dd 1H J 9 88 | 51 51 t 1H J 51 | 41 40 s 2H | 32 32 d 2H J 51 | 14 14 s 8H | 10 10 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(-c2cnn(C)c2)cc(F)c1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1 | ir: 2 4 3 2 2 2 3 3 16 7 11 6 11 8 3 6 2 6 6 5 0 1 2 8 4 3 3 5 1 4 2 11 5 6 23 11 2 1 3 1 1 1 4 5 2 1 1 1 1 7 3 4 3 2 4 5 8 8 3 6 3 6 16 13 24 32 40 51 14 7 5 7 10 6 3 5 3 3 2 15 4 4 4 5 32 8 16 6 2 4 4 11 10 5 5 12 3 3 3 2 8 42 3 3 12 4 9 11 4 1 1 2 2 2 2 7 8 10 19 26 21 13 10 21 12 4 8 11 15 23 24 13 29 7 9 13 13 19 10 20 2 5 2 1 1 2 1 1 0 1 1 1 1 0 1 1 5 1 1 1 4 10 1 0 1 1 10 0 1 1 0 1 0 1 1 0 4 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 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 1 1 1 1 0 1 1 0 1 1 0 0 2 2 2 4 8 12 12 5 6 7 6 5 4 8 13 10 19 100 65 38 26 58 74 60 26 12 5 1 2 2 3 3 1 1 1 1 1 3 3 2 1 9 8 4 5 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 78 77 s 1H | 76 75 dd 1H J 20 77 | 72 72 dd 1H J 21 122 | 72 71 d 1H J 22 | 69 69 d 1H J 77 | 41 40 dtdd 1H J 15 51 66 81 | 40 39 d 6H J 178 | 32 32 d 3H J 16 | 20 19 dd 2H J 66 124 | 18 17 dd 2H J 66 124 | 16 15 s 1H | 13 13 s 5H | 12 11 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=CCCc1ccccc1Cl | ir: 2 1 1 1 3 10 0 2 2 2 1 3 3 2 2 4 6 3 2 1 2 1 1 2 3 2 2 2 2 1 1 2 2 2 4 2 3 2 3 3 5 12 100 19 10 2 3 7 5 4 4 10 4 3 3 6 2 2 2 3 3 2 4 2 3 5 5 10 15 7 4 3 2 5 3 4 1 1 1 2 2 1 2 3 1 2 1 5 3 8 22 8 0 1 3 2 2 2 5 8 3 6 15 19 3 7 7 6 14 18 5 3 4 5 5 4 1 9 6 3 4 4 4 4 3 2 3 2 1 3 5 5 5 4 1 6 17 28 5 6 31 8 4 2 4 4 3 15 33 31 13 1 3 4 3 1 1 4 3 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 2 1 2 3 3 3 3 3 7 5 3 4 3 3 4 3 1 5 11 13 6 30 80 29 6 4 5 2 2 2 3 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 97 97 tt 1H J 9 53 | 73 73 dd 1H J 19 74 | 73 72 m 2H | 72 71 ddt 1H J 9 20 73 | 30 29 m 2H | 27 26 td 2H J 54 87 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl | ir: 16 12 5 5 15 4 2 3 5 4 0 14 10 4 1 3 4 2 1 3 15 10 1 3 4 1 1 4 4 0 0 7 58 7 4 3 3 27 47 2 3 3 3 2 2 3 2 2 2 4 10 4 3 2 2 3 2 12 3 3 3 2 3 3 3 3 22 24 17 10 5 55 3 3 2 3 2 3 2 2 9 13 4 5 100 15 6 11 6 3 3 3 2 2 2 3 18 3 19 23 1 3 25 5 8 23 16 13 5 3 4 3 5 20 14 4 3 5 8 3 9 21 7 9 68 4 30 4 1 3 4 2 1 3 4 2 1 3 4 1 1 5 24 3 3 3 3 2 2 3 3 2 3 12 6 2 2 3 3 19 3 4 3 1 2 3 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 9 11 5 3 2 2 3 3 2 2 4 3 2 10 87 8 8 9 12 5 2 3 4 5 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 86 85 p 1H J 13 | 83 83 dq 1H J 9 18 | 34 34 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1 | ir: 3 6 1 1 2 2 2 3 2 4 5 3 3 6 6 7 3 7 8 6 26 48 7 8 5 10 5 5 10 27 26 12 7 8 6 2 4 5 10 4 12 5 3 4 2 2 2 1 2 2 3 5 4 6 15 14 19 12 2 2 5 1 2 2 1 0 1 1 3 8 2 1 1 1 1 3 3 8 12 29 5 2 2 2 2 1 2 4 15 4 1 1 1 1 2 2 3 6 4 6 4 1 1 1 1 1 1 1 1 1 3 4 1 2 2 4 3 3 3 7 10 9 10 8 3 3 5 9 12 4 4 4 1 2 3 6 4 1 1 2 2 4 30 23 19 36 5 4 17 15 13 5 11 4 2 0 0 1 1 1 0 2 2 0 0 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 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 1 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 1 0 1 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 7 5 5 24 100 17 5 5 5 2 2 2 2 19 51 4 2 1 1 1 1 1 1 1 1 1 4 2 9 35 5 3 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 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 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 92 s 1H | 73 71 m 10H | 69 69 m 2H | 69 68 m 2H | 64 64 d 1H J 81 | 52 51 m 1H | 40 40 p 2H J 9 | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(Cn2nnc3c(C(N)=O)ncn3c2=O)c(OC)c1 | ir: 2 1 3 2 1 2 1 1 1 2 3 2 3 4 3 2 2 2 8 12 14 25 15 5 4 2 15 19 39 7 4 3 3 1 2 2 3 2 3 9 3 2 4 2 1 2 2 2 7 30 3 0 4 12 9 4 3 4 5 3 1 3 1 2 2 4 5 8 2 4 1 1 1 2 2 1 2 3 7 1 2 1 1 1 2 2 1 3 2 2 2 1 8 5 4 1 2 1 1 2 2 5 1 1 1 2 4 26 3 2 0 1 2 1 1 1 1 1 1 2 3 2 5 2 7 2 1 11 5 2 2 2 3 9 2 2 3 1 1 2 17 2 1 3 1 5 1 1 1 2 4 2 1 4 16 5 7 2 9 47 5 17 10 2 2 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 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 2 1 1 1 1 1 2 2 3 2 3 5 4 9 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 20 2 1 1 1 1 1 1 1 1 1 3 6 100 18 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 88 s 1H | 77 77 s 2H | 72 71 dt 1H J 9 86 | 66 65 dd 1H J 23 87 | 65 64 d 1H J 23 | 53 52 d 2H J 9 | 38 38 d 6H J 40 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1[nH]c(=O)c(C#N)cc1C1CC1 | ir: 7 4 2 4 6 3 1 5 7 3 1 4 6 3 2 16 13 4 1 5 6 4 4 5 6 2 1 5 5 2 3 11 10 2 2 6 6 4 3 7 9 1 4 10 6 2 4 8 7 75 100 27 7 1 5 8 4 0 3 7 3 0 4 7 3 0 4 6 3 1 4 6 2 1 5 9 5 5 5 5 2 1 5 5 6 5 6 6 4 3 5 5 3 4 5 5 2 5 7 5 2 13 12 5 0 3 6 4 0 3 6 4 2 6 10 5 1 4 7 3 1 4 6 3 1 4 6 3 1 4 6 3 2 5 5 2 2 5 6 2 2 6 5 4 5 14 6 2 3 7 11 11 14 20 6 3 3 6 5 2 14 12 6 10 7 6 4 1 3 6 3 0 3 6 3 0 4 6 3 1 4 6 3 1 4 5 2 1 4 5 2 1 4 5 2 1 4 5 2 2 5 4 2 2 5 4 2 2 5 4 1 2 5 4 1 3 5 4 1 3 6 3 1 3 6 3 1 3 6 3 1 3 6 3 1 4 5 3 1 4 5 3 1 4 5 2 1 4 5 2 2 4 5 2 2 4 5 2 2 5 4 2 2 5 4 2 2 5 4 1 3 5 4 1 3 6 5 1 3 6 6 10 5 10 6 3 7 8 4 5 9 13 4 3 4 6 3 2 4 5 3 2 4 5 3 3 4 5 3 8 17 17 13 20 9 4 3 2 5 5 2 3 5 4 2 2 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 5 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 5 4 2 3 5 3 2 3 5 3 1 3 5 3 1; 1HNMR: 75 75 d 1H J 18 | 29 28 pd 1H J 17 62 | 27 26 q 2H J 67 | 11 10 t 3H J 67 | 10 9 m 2H | 7 7 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc2nc(Cl)c(-c3ccccc3)nc12 | ir: 1 1 1 1 9 1 1 1 3 3 3 9 4 3 1 1 1 1 1 1 10 6 46 10 3 0 1 2 2 1 3 15 6 23 0 2 4 1 2 3 3 15 53 1 5 13 9 4 2 2 1 6 1 3 2 1 1 1 1 1 1 1 1 1 1 1 12 7 4 7 5 1 1 2 5 3 6 7 7 2 2 4 7 1 1 1 1 1 3 21 3 2 1 6 13 5 7 2 2 1 1 2 2 2 9 14 17 40 7 47 32 2 0 2 2 2 1 1 3 29 12 4 2 2 2 1 2 1 1 1 2 1 2 5 7 22 0 2 2 2 3 14 32 6 24 50 11 4 3 3 5 5 4 1 1 1 1 0 1 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 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 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 1 1 2 1 1 1 1 0 1 2 1 1 1 2 2 1 5 11 9 6 17 100 65 11 6 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 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 79 dd 1H J 12 81 | 78 78 m 2H | 76 75 m 2H | 75 75 dd 1H J 82 91 | 75 74 ddt 1H J 15 70 80 | 74 73 ddt 1H J 8 17 89 | 27 26 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1ccc(Cl)c2sc(CCC#Cc3ccccn3)nc12 | ir: 1 2 2 3 3 3 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 4 6 3 2 1 1 1 2 2 1 4 3 4 3 2 4 2 4 3 1 1 1 0 2 15 100 10 2 0 1 1 1 1 1 2 2 2 1 2 1 3 4 2 1 1 1 1 1 1 1 2 5 3 2 2 2 1 1 1 1 1 2 1 1 2 8 1 1 1 1 1 1 1 1 1 1 1 1 8 3 1 2 1 1 3 1 1 1 1 1 3 5 2 1 1 1 2 4 5 2 1 1 2 3 11 3 12 14 6 2 2 1 1 7 2 1 1 2 2 2 2 1 1 3 2 2 6 9 4 5 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 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 2 2 2 2 2 2 1 1 1 1 2 5 12 16 5 13 2 2 3 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 dd 1H J 17 40 | 77 77 td 1H J 17 64 | 75 74 dd 1H J 14 64 | 74 74 dd 1H J 48 75 | 73 73 ddd 1H J 14 40 62 | 72 72 dd 1H J 75 101 | 31 30 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=C(C)C[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O | ir: 19 7 3 10 22 8 2 10 17 10 2 11 14 6 3 11 13 5 19 12 12 5 2 12 18 8 3 13 16 6 5 12 17 8 7 16 17 8 26 15 18 3 6 13 9 1 6 13 8 4 7 16 10 1 15 44 14 0 8 16 6 1 10 15 22 1 14 24 19 5 13 18 8 4 21 17 8 6 12 13 5 10 18 15 5 5 16 18 77 46 19 16 7 6 17 15 4 12 12 9 2 6 12 8 4 7 17 16 3 7 15 7 2 11 16 12 9 13 16 13 3 9 15 8 4 15 18 7 3 16 17 8 4 11 12 5 4 11 13 29 5 11 10 4 3 11 11 11 27 64 25 13 31 24 11 4 7 16 9 3 11 32 8 1 6 12 7 0 6 13 6 0 6 13 6 1 7 12 6 1 7 12 8 1 8 11 5 2 8 11 4 2 9 10 4 3 9 10 3 3 9 9 3 4 10 9 3 4 10 8 2 5 11 8 2 5 11 7 1 5 11 7 1 6 12 7 1 6 12 6 1 7 12 6 1 7 11 5 2 8 11 5 2 8 10 4 2 8 10 4 3 9 10 4 4 9 9 4 4 10 9 3 4 10 9 3 5 11 9 3 6 11 9 2 6 12 8 2 7 16 26 12 10 37 23 16 28 24 51 8 9 17 9 10 7 100 9 2 8 12 5 3 8 10 5 3 9 10 4 3 9 9 4 4 9 9 4 4 9 9 3 5 10 8 3 5 10 8 3 6 10 8 3 6 10 7 2 6 11 7 2 6 11 6 2 7 11 6 2 7 10 6 2 7 10 5 3 8 10 5 3 8 9 5 4 8 9 4 4 8 9 4 4 9 8 4 5 9 8 3 5 9 8 3 5 10 7 3 6 10 7 3 6 10 7 2 6 10 6 2; 1HNMR: 77 76 d 1H J 83 | 75 74 d 1H J 22 | 74 73 dd 1H J 22 82 | 49 48 hept 1H J 15 | 47 46 dh 1H J 9 19 | 45 44 d 1H J 57 | 44 43 qdd 1H J 8 36 72 | 41 40 dddt 1H J 18 37 56 75 | 32 31 m 1H | 25 24 ddq 1H J 16 70 139 | 23 22 ddq 1H J 15 68 139 | 17 17 m 3H | 13 13 d 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2C)cc1 | ir: 2 2 1 3 1 3 15 6 1 17 8 9 2 7 11 14 6 14 10 22 63 25 12 4 6 5 2 2 1 1 3 2 2 2 5 3 2 1 1 1 3 13 8 7 3 3 7 5 3 3 1 2 3 3 8 3 1 2 1 1 2 3 1 1 1 7 19 9 7 7 6 2 1 1 7 6 4 4 26 33 11 11 14 10 23 18 62 5 11 26 9 5 4 2 0 1 3 6 6 3 2 3 1 2 2 1 0 1 1 1 0 1 1 5 1 1 2 2 5 3 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 17 4 2 2 7 6 3 5 4 7 3 3 8 7 6 1 3 3 1 1 1 1 4 2 1 0 1 2 1 0 0 1 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 6 9 13 18 21 3 2 2 1 2 2 13 100 83 2 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 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 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1; 1HNMR: 92 92 s 1H | 78 78 dd 1H J 15 87 | 75 75 td 1H J 15 76 | 75 74 ddd 1H J 12 73 86 | 74 73 dp 1H J 8 77 | 71 70 m 4H | 47 46 s 2H | 26 26 d 3H J 7 | 24 23 d 3H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)Oc1cccc(C(=O)O)c1 | ir: 1 2 1 1 3 2 2 1 1 1 3 2 9 7 7 15 21 14 12 14 13 100 40 16 10 4 0 5 7 2 2 13 2 2 2 4 1 1 1 2 1 1 1 2 1 1 3 33 34 7 1 0 2 3 6 1 2 3 1 2 3 4 2 0 1 1 1 1 3 10 5 4 2 3 3 8 8 41 59 33 7 4 5 2 3 3 3 4 5 1 1 1 1 1 1 5 3 2 1 2 5 4 2 1 0 1 1 1 9 10 2 1 1 1 1 2 21 9 4 4 8 4 3 3 2 14 6 2 2 7 2 2 2 1 0 1 1 0 2 2 5 4 1 3 11 41 25 1 1 4 2 0 2 6 1 2 2 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 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 1 1 1 1 1 1 1 1 1 1 2 2 1 3 4 12 8 8 37 23 8 3 3 1 0 2 3 17 45 15 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 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 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; 1HNMR: 79 78 ddd 1H J 9 21 81 | 75 75 t 1H J 19 | 74 73 dd 1H J 72 81 | 70 70 ddd 1H J 10 18 73 | 12 12 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCc1ccc(N)nc1 | ir: 1 2 3 3 5 5 3 2 2 1 2 3 1 3 2 2 3 3 1 2 1 2 2 1 1 1 4 1 1 1 1 1 2 8 16 2 2 5 4 2 1 1 1 2 1 2 1 1 1 4 3 6 3 3 7 3 3 2 1 1 2 1 1 1 1 2 2 2 1 5 3 1 1 2 4 1 2 3 8 2 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 1 1 2 5 2 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 2 1 1 1 4 2 1 7 1 2 1 1 0 1 1 1 1 2 4 27 3 1 1 1 1 2 2 1 3 4 17 8 7 64 4 40 4 4 1 1 1 4 100 6 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 2 1 2 2 12 2 2 1 2 2 1 2 1 2 0 1 1 0 1 2 2 5 17 13 3 2 2 1 1 1 1 2 4 9 44 85 5 2 2 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 dt 1H J 9 19 | 74 73 ddt 1H J 9 18 77 | 65 65 d 1H J 77 | 50 50 s 2H | 46 46 d 2H J 9 | 34 34 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(-c2ccccc2C(F)(F)F)cc2ccc(N3CCSCC3)cc12 | ir: 0 5 7 5 3 5 9 7 3 4 5 2 1 11 10 3 3 12 8 4 1 5 8 9 8 8 5 1 5 14 3 2 2 7 5 3 2 5 7 4 6 4 48 34 3 12 41 81 35 23 10 2 5 7 5 21 29 16 6 3 3 6 3 1 3 5 3 2 6 13 4 2 4 7 4 28 5 5 2 1 4 8 15 9 11 5 3 7 5 6 2 2 4 4 3 5 6 13 20 41 17 15 3 7 10 20 13 12 11 7 4 7 6 3 1 3 7 3 6 12 12 4 9 8 15 4 1 4 4 3 3 7 6 8 15 5 6 23 5 4 5 5 8 5 4 2 9 19 15 18 3 6 4 6 14 8 5 17 15 14 7 26 13 5 4 3 2 4 3 0 2 4 2 0 2 4 2 0 3 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 0 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 2 1 3 3 1 1 3 3 1 1 4 3 1 2 4 3 1 2 4 3 1 3 5 4 2 4 5 3 1 3 5 3 3 9 12 19 100 55 29 10 4 5 5 3 1 3 4 3 1 3 4 2 2 3 4 2 2 5 10 11 16 21 15 5 4 5 5 2 2 3 3 1 2 3 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 4 2 1 3 3 2 1 3 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 1 2 3 3 1 2 4 2 1 2 4 2 1 2 4; 1HNMR: 99 98 s 1H | 79 78 dd 1H J 16 73 | 78 77 dp 1H J 14 106 | 77 77 d 1H J 8 | 76 76 ddd 1H J 15 68 106 | 76 75 d 1H J 84 | 74 74 d 1H J 19 | 73 73 m 1H | 69 69 dd 1H J 21 84 | 37 37 m 4H | 29 28 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(F)c(C(=O)NS(C)(=O)=O)cc1Cl | ir: 6 5 10 31 32 11 7 4 1 3 4 2 1 3 3 3 3 3 4 3 5 7 17 18 13 7 11 8 3 13 23 10 5 7 4 2 3 4 3 2 7 28 61 48 11 10 5 6 4 3 5 6 3 2 2 3 3 4 6 4 3 3 3 6 8 6 7 21 26 11 11 11 10 4 3 3 3 3 3 3 3 3 3 3 6 2 7 59 31 4 4 4 5 5 11 18 5 5 3 6 16 47 39 28 29 7 5 3 4 3 2 3 4 3 2 4 4 4 3 6 17 15 9 15 8 4 4 5 11 13 6 4 7 5 4 64 9 1 100 6 5 6 6 4 3 3 3 4 4 3 2 7 5 15 10 0 1 5 3 0 2 6 6 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 3 2 2 3 2 2 2 3 2 2 2 3 3 2 2 3 2 3 3 3 3 5 9 12 3 3 3 4 3 2 3 3 3 6 5 37 6 11 29 39 29 6 5 4 3 3 3 3 2 3 3 3 3 3 4 3 3 2 3 3 3 4 16 30 26 15 8 5 3 4 3 3 5 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; 1HNMR: 87 87 s 1H | 79 79 d 1H J 48 | 71 70 m 1H | 33 33 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2c(c1)N(C(C)=O)CCO2 | ir: 2 1 1 2 1 1 0 1 1 1 1 1 1 0 1 2 14 4 2 4 2 4 1 4 6 3 1 2 18 14 1 2 1 2 1 2 3 2 2 1 0 0 1 2 1 0 0 1 0 0 1 2 1 2 37 1 1 0 2 2 2 1 1 2 2 7 8 6 8 14 16 26 9 5 1 2 1 1 1 1 1 1 2 8 3 1 1 1 1 1 1 3 2 2 1 1 0 0 1 1 0 1 2 3 5 1 1 1 2 2 2 5 1 0 2 1 1 2 3 3 4 4 1 2 2 2 1 1 1 1 3 11 3 10 6 2 1 2 1 1 1 3 5 100 9 2 0 2 14 5 2 87 13 2 7 5 3 1 1 0 0 1 3 19 1 2 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 2 1 1 0 1 1 2 1 1 1 1 2 4 4 15 3 10 31 14 6 4 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 69 69 d 1H J 17 | 68 68 m 2H | 43 42 m 2H | 41 41 dd 2H J 45 56 | 38 38 s 3H | 20 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccccc1-c1nsc(SN)n1 | ir: 1 1 1 0 1 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 1 0 1 1 2 5 4 18 3 1 0 0 1 0 0 0 1 2 0 1 1 1 0 0 1 0 1 1 1 1 1 2 13 8 3 9 5 3 4 18 12 15 7 3 1 2 2 0 1 2 1 0 0 0 1 3 4 1 1 1 0 1 2 0 2 1 0 1 1 0 1 1 1 0 0 0 0 0 0 1 0 1 3 1 1 1 1 2 2 35 20 20 6 2 2 3 3 2 1 3 2 3 11 1 1 1 1 1 1 1 0 1 1 3 3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 2 1 2 13 6 1 2 1 1 2 2 1 1 1 1 2 2 1 1 2 2 39 35 10 7 6 100 15 4 2 0 0 2 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 78 77 dd 1H J 12 94 | 74 74 ddd 1H J 16 71 95 | 73 72 m 2H | 34 34 s 2H | 25 25 d 3H J 6 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc2nc(C)c(C)c(OS(=O)(=O)C(F)(F)F)c2c1 | ir: 11 18 26 35 14 17 23 27 31 25 0 21 12 7 5 12 14 10 7 8 8 16 22 16 8 11 14 7 11 10 6 17 14 5 6 7 6 5 5 8 7 5 6 7 6 5 8 13 8 20 32 15 11 8 7 10 15 46 12 29 27 7 9 10 6 6 7 12 13 43 55 25 16 11 18 8 8 11 15 19 11 12 8 8 19 100 44 8 7 7 7 7 6 6 8 8 9 56 4 7 7 9 12 8 6 6 7 6 5 6 7 10 12 23 14 12 13 13 25 19 17 9 15 18 18 10 9 8 6 11 10 19 12 14 13 8 8 6 6 6 7 7 7 38 14 11 8 15 32 5 6 12 44 23 49 33 13 22 43 6 7 8 8 4 6 10 7 51 20 4 6 6 6 6 6 5 6 6 6 5 6 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 7 7 9 11 7 6 6 7 6 6 7 9 8 7 11 31 26 31 53 66 35 26 12 7 7 10 7 6 6 6 6 6 6 6 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5; 1HNMR: 89 89 d 1H J 16 | 82 81 dd 1H J 15 81 | 79 79 d 1H J 82 | 44 44 q 2H J 64 | 25 25 s 3H | 21 21 s 3H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(OC)c1ccncn1 | ir: 10 11 18 16 11 5 6 5 4 7 10 6 4 7 12 12 10 7 7 3 2 7 8 3 0 100 9 95 21 28 45 11 13 3 30 27 66 41 14 15 23 14 17 30 86 11 54 11 5 6 5 5 5 4 6 6 10 18 15 9 11 14 6 12 14 16 9 24 12 55 52 80 83 48 16 10 11 11 20 9 13 25 12 13 15 12 7 5 32 26 52 18 13 6 6 4 5 4 5 5 5 5 6 8 18 30 35 9 8 6 63 63 9 6 15 11 13 16 19 13 6 7 7 5 4 5 4 4 4 5 5 5 4 5 6 9 10 10 30 7 5 4 5 5 5 2 36 74 66 9 8 12 8 17 10 9 42 47 87 67 8 3 5 7 4 3 4 5 4 3 4 5 4 3 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 4 4 5 4 5 5 6 7 11 10 8 24 10 38 17 9 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 92 91 t 1H J 15 | 88 88 dd 1H J 17 44 | 74 74 ddd 1H J 7 15 44 | 55 54 m 1H | 34 34 d 6H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ncc(-c2ccc3c(c2)CCN(C(=O)c2cc4ncc(Cl)cn4n2)C3C)c(OC)n1 | ir: 1 1 0 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 0 8 2 6 1 1 1 1 1 2 1 1 1 0 1 1 1 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 2 1 1 7 14 13 1 3 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 3 1 3 1 0 1 1 0 0 0 0 0 0 1 1 1 1 1 2 2 1 1 1 0 1 1 1 1 4 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 1 2 3 20 2 1 1 1 3 4 1 3 3 1 1 0 0 1 2 0 0 1 2 4 100 0 21 2 1 0 0 3 3 2 0 3 2 3 1 1 1 1 0 6 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 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 0 1 0 0 1 1 1 1 1 1 0 1 1 1 1 2 1 1 7 3 3 3 2 2 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 91 91 d 1H J 13 | 86 85 s 1H | 84 84 d 1H J 14 | 75 75 dd 1H J 21 87 | 75 74 dt 1H J 8 20 | 74 73 dd 1H J 7 87 | 69 69 s 1H | 51 50 q 1H J 66 | 41 41 ddd 1H J 37 61 123 | 40 39 m 1H | 40 40 s 3H | 39 39 s 2H | 30 29 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=C(O)CN1CC(=O)Nc2ccccc21 | ir: 0 1 1 0 0 1 2 3 3 4 8 8 2 6 6 3 1 2 3 10 10 100 13 2 4 9 3 2 3 12 21 3 2 1 1 1 1 1 1 1 1 2 15 20 14 4 2 2 1 2 1 1 3 1 1 1 1 1 1 0 0 1 0 0 0 1 0 2 1 1 1 1 2 9 2 2 3 4 9 13 14 4 2 1 1 3 6 8 7 1 1 1 1 1 3 2 2 4 3 1 2 4 8 2 1 0 0 1 7 3 1 1 1 1 1 0 1 1 3 7 2 6 0 1 1 1 5 3 1 3 1 1 14 11 4 1 1 2 2 1 3 3 2 8 18 10 11 2 1 2 1 7 2 55 3 4 31 3 1 1 1 0 3 4 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 2 1 1 1 1 0 1 2 2 4 3 6 11 7 3 1 0 1 1 1 0 16 17 2 2 1 1 1 1 1 1 1 1 3 4 6 10 28 2 2 2 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 74 74 dd 1H J 13 83 | 72 71 td 1H J 13 77 | 70 69 td 1H J 13 80 | 69 69 dd 1H J 14 76 | 44 44 s 2H | 43 42 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C2OC(=O)[C@H](Cc3ccccc3)N2C(=O)OCc2ccccc2)cc1 | ir: 4 4 4 5 6 3 5 3 3 7 4 1 3 1 3 3 2 1 3 1 2 4 1 1 1 2 1 1 1 3 7 5 3 3 3 1 2 1 3 17 15 5 3 2 3 2 2 3 5 6 2 1 1 3 3 8 9 2 3 1 2 3 2 2 2 4 1 2 3 7 2 3 1 2 2 1 2 5 4 2 1 1 1 1 1 1 2 4 5 4 2 3 5 5 2 1 2 4 2 2 1 1 0 0 1 1 0 4 8 5 1 1 5 2 10 4 2 1 1 3 5 3 4 3 8 5 2 3 3 10 5 3 3 5 9 13 2 1 0 1 1 2 6 18 26 12 3 6 11 8 21 21 7 3 2 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 2 2 1 2 4 1 3 2 5 8 21 100 28 8 2 1 2 2 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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; 1HNMR: 74 73 t 1H J 11 | 74 73 m 6H | 73 73 m 1H | 73 72 m 2H | 73 72 m 1H | 72 71 ddq 2H J 8 16 61 | 69 69 m 2H | 69 68 s 1H | 51 51 s 2H | 45 45 t 1H J 78 | 38 38 s 2H | 33 33 ddt 1H J 9 79 132 | 31 30 ddt 1H J 8 77 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1oc(-c2ccc(OCc3ccccc3)cc2)nc1CC(=O)O | ir: 3 2 2 2 2 4 6 4 11 19 19 15 10 12 9 14 10 7 20 15 95 100 94 52 13 19 10 2 4 2 7 13 7 6 7 5 5 4 12 53 8 11 14 0 4 4 7 6 4 7 10 0 7 26 23 36 14 5 3 4 3 2 1 3 5 8 4 4 2 8 3 1 2 3 5 13 12 19 75 30 15 11 4 4 4 9 7 6 9 5 3 3 3 2 2 3 3 5 8 4 4 2 2 2 3 4 4 1 10 8 2 1 2 2 2 2 7 10 11 18 18 16 19 18 8 5 9 9 11 12 13 7 6 4 4 3 4 1 4 7 13 28 42 37 40 29 17 17 27 20 15 11 13 7 1 1 1 1 0 0 0 0 18 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 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 1 1 0 1 1 1 1 1 1 1 3 2 5 6 1 4 2 2 4 3 10 21 12 52 69 58 17 10 5 5 3 1 2 15 18 7 2 1 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 78 m 2H | 74 74 m 2H | 74 73 m 2H | 73 73 m 1H | 70 69 m 2H | 51 50 t 2H J 9 | 36 36 s 2H | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(N)c(C#N)cc(C(=O)O)c1O | ir: 4 16 11 31 10 5 5 5 2 2 2 2 3 3 4 3 4 3 2 2 2 2 3 7 4 2 2 3 4 7 17 81 19 7 8 0 9 5 5 1 2 6 11 21 9 2 2 3 2 1 2 2 2 2 2 2 2 2 6 5 2 2 2 1 2 2 1 1 2 4 3 1 2 2 2 1 3 6 17 18 2 3 4 2 3 5 6 8 4 2 1 1 1 1 2 2 1 9 8 7 11 9 1 2 10 9 1 3 5 4 3 2 2 2 2 4 6 6 1 2 2 2 1 2 3 2 1 2 5 6 1 2 3 2 1 2 2 2 1 2 2 1 2 2 9 9 2 2 2 2 2 2 2 3 13 11 22 31 29 4 5 0 3 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 3 1 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 4 3 2 3 5 7 22 23 13 3 2 2 2 10 16 3 2 2 1 2 4 14 13 2 2 2 1 1 2 2 1 1 7 100 99 5 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 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 79 79 s 1H | 46 46 s 2H | 20 20 s 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#CCC(CC#C)COC(=O)Cl | ir: 8 4 7 10 35 20 3 7 5 4 2 5 5 7 3 8 10 6 5 2 2 1 2 8 6 2 5 4 3 1 0 2 2 0 0 2 2 0 1 2 1 1 1 2 2 0 1 2 1 0 1 2 1 1 1 3 1 0 1 3 2 2 3 3 2 2 3 3 11 8 11 6 8 34 31 17 26 20 29 9 6 3 4 2 2 1 2 1 1 1 1 2 1 1 2 3 2 8 10 10 38 100 5 3 6 7 9 8 4 3 7 6 5 3 4 2 4 5 4 6 5 5 3 2 1 2 2 1 1 3 3 3 3 3 3 3 8 16 41 4 3 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 4 5 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 4 4 5 6 4 2 4 6 3 6 4 5 17 5 4 2 2 0 1 2 1 0 1 1 1 0 1 1 1 1 1 8 4 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 42 41 d 2H J 59 | 27 27 m 2H | 25 24 m 4H | 22 21 dt 1H J 61 122 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC(=O)Nc2cc(N)c(N)cc21 | ir: 20 12 16 6 5 8 4 7 21 10 32 23 14 10 13 14 3 9 8 6 3 4 3 3 2 5 5 5 8 9 7 6 14 18 10 1 3 4 4 2 2 4 3 2 2 5 5 1 3 3 3 2 5 8 2 1 2 3 2 1 2 3 4 2 3 7 8 4 9 7 3 5 4 4 1 1 3 7 3 1 3 6 2 5 2 2 1 1 2 2 1 2 3 4 2 4 2 2 1 2 3 2 6 5 9 3 1 2 3 3 2 2 3 2 1 2 3 3 3 4 4 3 3 3 4 2 2 2 3 2 2 3 4 9 6 4 2 2 1 2 3 1 3 4 5 3 2 3 7 13 10 11 10 13 14 18 23 38 25 100 9 0 2 4 9 2 9 3 2 0 1 3 2 0 2 3 1 0 2 3 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 2 3 2 1 2 4 2 1 2 4 3 3 5 6 8 8 5 4 3 1 2 3 1 2 2 3 2 2 2 2 2 3 6 18 19 10 6 6 10 18 25 11 5 4 27 49 40 13 7 4 2 2 3 2 1 1 2 2 1 2 2 2 1 1 2 2 0 1 2 2 1 2 2 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 89 89 s 1H | 71 70 s 1H | 67 67 s 1H | 47 47 s 2H | 44 44 s 2H | 28 28 s 2H | 14 13 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(-c3cnn(CCO)c3)cc12 | ir: 3 1 1 2 6 6 22 8 3 2 4 2 3 1 1 4 2 1 1 1 2 2 1 0 0 1 1 0 1 2 1 3 1 0 0 1 3 1 1 0 0 0 1 1 2 4 2 3 8 1 1 4 3 13 8 1 2 1 0 1 2 3 2 2 3 6 4 5 8 2 1 3 1 1 1 1 2 1 2 2 1 1 1 1 1 5 5 1 2 7 19 14 13 4 2 7 2 1 1 1 1 0 0 0 0 1 3 1 1 1 1 1 1 0 1 1 1 2 2 4 7 2 1 2 5 2 3 2 18 2 4 2 5 3 7 7 4 2 1 1 19 1 0 0 12 0 0 0 0 0 8 5 1 4 8 2 1 1 0 0 1 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 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 2 2 1 2 3 6 7 13 100 14 6 5 9 4 11 27 64 40 4 3 2 2 2 1 2 1 2 1 2 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 dd 1H J 7 20 | 80 80 s 1H | 79 79 t 1H J 20 | 77 76 m 2H | 77 76 ddd 1H J 10 20 71 | 75 75 m 2H | 75 74 dd 1H J 73 81 | 41 40 td 2H J 9 35 | 40 39 m 1H | 40 39 s 4H | 26 25 t 1H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1CN(Cc2ccccc2)CC(C)N1S(=O)(=O)c1cccc(C#N)c1 | ir: 1 5 5 12 4 5 7 5 14 14 8 11 33 10 11 4 9 7 9 3 9 4 4 3 1 4 3 4 7 9 10 22 0 11 5 94 25 11 11 22 59 10 8 6 5 7 3 5 18 8 8 4 3 4 4 3 5 5 4 2 14 9 6 23 6 4 7 8 13 21 7 5 8 13 8 8 9 11 8 9 11 35 29 9 16 100 44 27 46 18 6 4 13 5 8 20 6 16 11 21 9 7 2 2 2 3 1 3 4 3 2 2 3 2 1 2 3 6 2 4 15 4 4 3 6 15 10 9 9 3 8 8 5 5 7 26 4 4 5 4 22 7 16 15 5 4 3 4 2 1 2 3 10 2 5 3 2 1 2 3 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 17 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 2 5 2 2 3 2 2 3 3 3 3 3 4 3 9 25 16 10 73 29 14 6 4 2 2 3 3 3 4 2 2 2 2 2 1 2 2 1 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 2 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 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 82 81 t 1H J 21 | 79 78 ddd 1H J 12 22 79 | 78 78 ddd 1H J 12 22 64 | 77 76 dd 1H J 64 78 | 73 72 m 5H | 36 35 m 4H | 29 28 dd 2H J 51 97 | 26 26 dd 2H J 51 97 | 13 12 d 6H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NS(=O)(=O)c1cc2c(ccc[n+]2[O-])o1 | ir: 15 2 0 16 2 1 1 1 5 11 4 2 7 1 2 11 0 2 5 2 1 1 1 1 1 2 2 1 0 32 53 3 3 2 1 1 1 0 1 2 1 1 2 2 5 3 1 2 1 0 1 1 1 1 1 2 2 0 11 1 1 1 3 0 19 2 2 1 1 1 2 2 2 3 6 7 2 6 10 12 11 6 28 61 40 35 37 26 4 4 7 5 6 4 4 3 9 9 7 5 2 3 2 2 2 1 1 1 4 7 3 2 2 4 8 3 2 17 50 29 9 8 2 2 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 3 17 3 1 1 2 1 1 1 2 2 2 1 1 1 0 9 3 1 3 3 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 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 5 15 16 6 7 5 3 6 2 1 1 1 1 1 1 1 1 1 1 2 11 89 12 1 0 11 100 48 0 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 78 78 s 2H | 43 42 d 1H J 59 | 37 37 s 1H | 26 25 d 1H J 67 | 21 20 dd 1H J 59 69 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN1CCC(Nc2cc(C)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)CC1 | ir: 2 2 4 3 4 8 3 2 4 6 3 4 3 4 4 4 3 2 2 2 2 3 2 2 7 6 6 3 3 2 2 1 2 3 7 13 3 1 3 4 3 2 4 8 5 9 42 18 3 4 4 1 14 3 3 4 3 9 2 5 1 2 2 8 4 6 3 5 5 3 5 2 2 2 1 2 1 1 2 5 2 13 3 18 6 1 2 2 3 1 1 1 1 9 1 1 1 1 3 3 2 1 2 2 3 7 10 2 2 2 4 5 2 2 8 2 2 2 1 1 2 2 2 3 2 3 3 3 2 2 3 2 2 1 1 2 1 2 1 1 4 7 6 9 15 37 7 1 39 61 65 18 44 7 49 11 3 3 5 68 2 0 4 29 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 2 2 3 6 6 4 16 6 4 1 1 1 1 1 1 1 0 2 2 1 1 7 100 15 3 1 2 4 7 22 18 21 62 35 5 3 3 1 2 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 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 85 85 s 1H | 77 77 d 1H J 21 | 74 74 m 2H | 73 73 d 1H J 80 | 72 71 s 1H | 59 58 s 1H | 56 56 d 1H J 73 | 39 39 dp 1H J 48 73 | 29 28 ddd 2H J 52 79 129 | 28 27 ddd 2H J 52 80 128 | 26 25 q 2H J 70 | 22 22 s 2H | 21 20 ddt 2H J 50 81 130 | 18 17 ddt 2H J 49 79 127 | 11 10 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)COc1ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1 | ir: 3 4 4 3 4 1 2 2 4 2 3 7 3 1 1 5 4 3 3 2 1 2 2 2 2 15 20 13 7 10 3 8 10 6 9 7 2 8 4 6 5 17 16 4 2 1 2 2 2 2 2 7 9 26 12 9 9 3 1 3 4 2 4 5 3 3 8 5 3 4 5 2 2 2 4 9 2 1 1 1 0 0 0 1 0 1 2 4 2 1 1 1 0 1 1 2 3 5 4 4 1 11 7 22 3 1 0 1 12 2 3 6 6 4 7 1 1 2 4 4 4 5 3 3 4 8 6 2 7 8 5 4 2 1 1 1 1 1 2 3 5 5 13 16 52 14 14 13 19 100 13 7 5 5 6 3 4 6 5 2 1 1 1 0 0 0 0 2 47 4 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 2 2 1 3 7 13 5 8 26 15 3 3 3 1 1 1 1 1 1 0 1 1 0 1 1 1 1 2 2 5 12 12 41 15 12 3 2 2 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 93 93 s 1H | 91 91 m 1H | 87 86 dd 1H J 16 46 | 81 80 m 2H | 77 76 dd 1H J 21 45 | 76 76 dd 1H J 21 88 | 73 72 m 2H | 69 69 m 2H | 65 64 t 1H J 62 | 47 47 s 2H | 43 42 dd 1H J 45 53 | 39 38 ddd 1H J 49 62 143 | 38 37 s 3H | 37 36 ddd 1H J 48 61 141 | 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(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccc2ccccc2c1 | ir: 4 9 3 5 3 2 4 5 2 2 11 8 3 2 5 1 2 3 3 1 1 2 3 2 2 4 5 2 6 4 3 0 2 2 2 4 1 2 1 1 2 5 43 3 3 3 2 2 5 2 4 3 28 15 70 81 14 17 17 5 8 12 4 6 4 4 6 16 24 7 4 3 3 3 6 11 3 4 9 14 20 9 4 5 38 6 5 7 6 5 2 3 3 2 2 2 9 5 2 9 5 8 15 9 0 22 3 4 3 4 1 2 2 2 3 7 6 4 5 3 4 7 4 7 3 3 6 2 4 7 7 4 4 3 6 20 5 1 2 2 2 2 2 2 2 1 11 38 17 4 2 3 8 2 6 3 7 8 6 9 2 1 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 0 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 2 1 3 4 4 5 3 3 2 1 5 8 6 12 12 27 31 100 33 17 6 7 4 3 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 m 1H | 78 77 m 1H | 77 77 t 1H J 21 | 77 76 dt 1H J 9 86 | 75 75 ddd 1H J 14 66 85 | 75 74 dd 1H J 22 82 | 74 74 tt 1H J 9 71 | 70 69 m 2H | 69 68 m 2H | 41 41 t 2H J 59 | 29 29 t 2H J 59 | 27 27 m 2H | 26 25 m 9H | 24 23 hept 1H J 70 | 23 22 m 1H | 20 19 dt 1H J 69 136 | 17 16 dtt 1H J 49 70 119 | 16 15 m 1H | 9 9 d 3H J 70 | 9 8 d 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)Oc1ccc2c(c1)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 | ir: 32 15 5 8 11 3 6 3 4 4 2 3 6 1 5 6 1 2 1 4 8 2 3 4 12 2 3 2 4 4 3 11 7 30 25 7 7 9 6 5 2 5 2 1 2 1 1 1 3 3 3 4 4 2 2 3 36 15 3 4 1 6 2 11 10 14 32 33 12 40 5 19 4 3 4 3 5 1 3 8 1 0 1 1 1 1 2 8 4 6 3 6 13 3 2 4 1 0 3 2 0 1 3 2 5 5 5 5 2 9 3 5 5 4 5 2 3 19 4 6 6 5 6 4 1 5 11 6 2 4 2 3 1 1 2 1 1 7 7 1 2 4 6 9 20 100 56 12 14 4 2 4 11 7 4 2 2 2 1 5 27 3 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 2 4 2 1 0 1 3 3 3 2 3 3 0 1 15 11 6 11 37 53 8 4 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 31 22 15 34 6 3 5 3 1 1 1 0 0 1 1 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 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 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 76 76 d 1H J 83 | 72 72 dd 1H J 8 22 | 72 71 dd 1H J 21 83 | 70 69 d 1H J 88 | 65 64 t 1H J 9 | 48 47 m 1H | 39 38 d 7H J 35 | 38 38 s 3H | 38 37 s 3H | 31 30 dddd 1H J 8 83 90 150 | 29 28 dddd 1H J 9 83 90 150 | 24 23 m 1H | 22 21 m 1H | 19 19 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=CBr)c1ccc(C)nc1 | ir: 4 4 4 12 18 4 3 3 4 3 3 3 4 3 3 3 4 3 4 6 7 6 4 4 4 3 10 12 5 3 3 4 5 3 6 19 0 5 4 3 3 4 5 3 3 5 4 3 3 5 4 5 19 30 17 8 5 3 4 4 4 3 8 8 11 5 5 6 4 25 8 6 9 5 6 7 6 4 4 5 4 3 4 4 3 3 4 4 11 16 21 4 4 4 3 4 3 4 4 4 11 10 5 4 3 9 8 5 5 5 4 4 4 3 3 4 4 4 3 5 15 28 11 7 5 6 8 7 8 9 4 4 4 3 4 6 100 60 6 4 3 4 4 3 3 4 6 10 15 51 8 7 5 4 4 5 4 3 3 5 12 14 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 6 4 4 3 4 4 5 6 6 8 7 4 5 5 7 10 20 15 55 13 5 4 4 4 4 4 4 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3; 1HNMR: 85 85 d 1H J 19 | 75 75 dd 1H J 19 76 | 72 72 dd 1H J 9 75 | 64 64 q 1H J 14 | 25 25 d 3H J 7 | 22 22 d 3H J 15 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1ccc(C(=O)c2cccc(C#N)c2)n1N | ir: 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 6 10 8 2 1 1 1 2 10 8 5 3 2 2 3 5 3 3 7 2 1 2 4 10 5 6 6 2 3 2 2 1 1 1 1 1 1 2 4 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 2 1 3 2 1 1 1 1 2 2 4 2 1 1 3 5 9 8 4 3 1 1 2 2 2 6 4 2 2 7 23 11 2 1 1 1 1 2 3 4 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 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 2 4 11 8 5 2 2 2 1 1 1 1 1 1 1 1 1 1 2 9 12 5 2 1 1 2 0 1 2 3 37 100 4 0 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 80 80 t 1H J 21 | 79 78 dddd 2H J 12 22 70 176 | 76 75 t 1H J 67 | 73 73 d 1H J 73 | 70 69 dt 1H J 8 73 | 54 54 s 2H | 27 27 qd 2H J 9 72 | 12 12 t 3H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cccc(-c2ncc[nH]2)n1 | ir: 2 1 1 2 2 9 2 3 4 2 3 1 2 1 1 1 2 6 1 1 1 1 1 1 1 1 1 1 2 4 7 2 2 30 3 2 2 1 3 35 4 1 1 4 3 5 75 4 1 3 1 0 3 9 2 3 1 2 1 1 1 1 1 2 13 2 1 1 2 4 3 2 1 3 10 2 1 1 2 9 4 3 16 43 2 3 2 3 1 1 1 1 2 1 1 1 1 3 3 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 5 1 2 3 2 2 10 9 3 2 1 2 1 1 2 2 49 100 4 3 13 4 8 6 2 3 2 28 3 2 11 5 2 6 2 3 26 4 1 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 2 2 4 22 21 7 7 10 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 2 3 8 6 11 23 11 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; 1HNMR: 80 80 dd 1H J 12 80 | 76 76 t 1H J 77 | 75 75 d 1H J 26 | 73 73 dd 1H J 26 59 | 72 71 dt 1H J 9 75 | 22 22 d 3H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1cccc1/C=C/c1cnc(/C=C/c2cccn2C)cn1 | ir: 7 6 6 6 7 9 17 18 0 7 7 9 12 29 18 13 15 7 7 5 6 7 7 10 6 5 6 6 5 5 5 5 5 6 6 6 5 5 5 6 6 4 13 10 84 100 21 9 5 7 6 10 8 7 6 5 6 6 5 5 5 6 5 5 6 11 6 8 8 6 66 71 13 24 22 64 30 34 36 75 6 16 11 6 6 5 6 6 7 11 10 11 19 25 8 9 10 61 20 7 6 6 7 7 7 21 6 6 11 7 37 72 16 10 5 7 7 7 7 9 8 8 7 7 7 6 6 10 9 6 6 6 7 7 7 17 30 23 6 8 8 9 6 39 66 11 8 5 7 8 23 55 40 17 7 5 5 5 5 5 5 5 5 5 5 5 6 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 5 5 6 7 6 6 5 6 7 7 9 19 22 16 25 49 47 32 40 43 11 13 6 4 6 6 5 5 6 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 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: 86 85 s 2H | 72 71 m 4H | 68 68 m 2H | 66 65 dd 2H J 18 66 | 62 61 dd 2H J 46 66 | 37 37 d 6H J 7 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CN(C(=O)c1ccc(Cl)cc1)c1ccccc1CCC#N | ir: 16 4 4 4 7 3 4 5 10 9 1 5 3 2 4 4 4 1 2 3 5 8 2 3 2 2 3 3 4 2 2 4 3 3 3 5 5 10 14 18 16 29 32 34 10 8 10 8 4 1 9 7 4 6 7 31 9 2 4 5 4 10 4 5 4 2 4 7 5 5 6 9 11 1 5 4 3 2 2 2 1 1 2 8 3 2 3 3 1 5 6 4 7 2 2 4 2 9 6 10 6 2 2 2 1 2 3 14 5 3 6 5 3 5 9 3 8 8 3 13 8 8 16 16 35 36 15 7 7 5 6 1 4 6 4 3 6 26 9 1 2 7 23 23 70 20 23 11 14 18 16 5 6 5 2 3 2 2 2 6 3 2 4 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 6 3 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 1 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 0 1 2 2 1 1 2 1 0 1 2 1 1 2 2 2 5 3 3 5 4 3 5 2 3 4 15 19 12 34 100 60 17 8 5 8 6 2 2 2 1 2 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 79 78 m 2H | 76 75 m 2H | 73 72 td 1H J 18 75 | 72 71 m 2H | 71 70 td 1H J 14 79 | 46 46 s 2H | 37 37 s 3H | 30 30 td 2H J 9 60 | 28 27 t 2H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Cl)c1ccc(-c2ccccn2)s1 | ir: 6 4 2 9 6 2 2 1 2 2 1 4 5 3 2 3 3 3 4 14 24 10 6 6 3 3 3 4 4 3 2 6 7 12 7 5 6 11 14 13 10 10 3 2 2 1 1 9 9 1 2 3 2 8 10 22 16 3 7 13 14 3 2 1 4 4 3 5 2 11 18 2 2 1 1 5 3 1 5 5 2 1 6 30 31 5 3 1 2 2 2 2 9 4 5 4 7 10 2 2 2 1 2 2 1 3 5 93 30 15 2 2 2 2 3 4 5 1 1 1 1 1 1 1 1 2 2 1 0 3 4 2 32 36 4 16 55 9 49 37 2 3 3 3 4 7 4 10 8 6 2 1 1 9 3 1 83 96 2 4 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 2 1 1 2 3 0 2 11 40 28 15 18 100 17 4 5 4 3 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 dd 1H J 17 41 | 80 80 d 1H J 71 | 79 78 dd 1H J 14 71 | 78 77 m 2H | 72 72 ddd 1H J 13 40 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cnc2c(C)c(Cl)ccc2c1 | ir: 3 4 1 2 3 3 4 2 3 2 1 3 3 3 1 2 3 2 3 3 3 3 2 3 5 4 4 3 15 9 2 3 3 2 2 14 3 2 2 3 2 2 2 3 3 5 5 5 7 52 100 10 6 10 3 5 2 0 6 6 2 0 4 8 2 1 6 10 9 1 4 4 2 1 3 3 2 1 3 5 4 2 3 3 2 1 3 3 1 2 3 3 2 2 4 14 20 4 7 10 3 3 4 3 1 2 4 3 5 3 3 3 2 6 12 11 6 6 5 3 1 4 6 6 9 5 7 6 8 5 6 3 2 3 4 2 11 6 3 2 2 5 11 9 4 3 3 3 5 11 14 3 2 3 3 4 19 47 3 1 2 3 2 1 2 3 4 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 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 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 3 2 2 3 3 1 2 3 3 3 4 5 3 3 4 4 12 14 7 6 10 9 4 4 3 2 3 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 84 83 dt 1H J 9 18 | 80 79 tt 1H J 7 15 | 77 77 dd 1H J 21 89 | 74 73 d 1H J 88 | 29 28 qt 2H J 9 77 | 26 25 s 3H | 14 13 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc(O)cc(O[C@@H]2CCN(C)C2=O)c1 | ir: 12 6 5 2 2 1 1 1 1 2 1 1 3 4 3 2 4 3 2 6 3 4 2 1 1 1 5 3 5 3 2 2 2 1 1 0 1 1 1 2 3 4 2 0 1 1 1 1 1 1 2 1 1 1 1 0 1 1 1 0 1 1 2 1 8 5 12 11 16 2 4 5 5 2 1 1 3 7 4 0 5 17 100 61 7 1 3 7 3 3 2 1 0 0 1 1 0 0 1 3 1 1 1 1 0 0 1 1 1 2 7 1 2 2 2 1 1 2 5 9 3 2 5 2 3 3 2 2 3 3 2 2 3 1 1 0 0 0 1 0 0 1 0 1 1 15 14 1 8 12 1 1 2 1 1 0 0 1 0 0 4 3 2 0 1 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 6 1 3 19 7 2 1 1 1 0 2 16 31 9 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 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; 1HNMR: 86 86 s 1H | 72 72 t 1H J 21 | 72 71 t 1H J 22 | 65 64 t 1H J 22 | 48 48 dt 1H J 19 39 | 39 39 s 3H | 36 35 ddd 1H J 57 76 119 | 34 34 dddd 1H J 18 59 77 119 | 29 29 s 3H | 24 23 dddd 1H J 21 59 79 128 | 21 20 dddd 1H J 39 58 77 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1 | ir: 1 2 3 3 2 3 3 7 3 6 6 4 11 8 8 9 14 22 24 8 13 100 28 7 7 5 5 11 34 17 17 4 48 15 11 7 9 2 4 3 18 5 9 0 3 17 16 2 4 4 4 4 3 4 26 4 3 4 9 2 2 2 1 1 5 4 4 1 12 12 2 1 2 2 2 4 9 27 45 8 6 2 2 2 3 6 4 4 3 6 2 2 2 1 1 5 2 2 1 1 2 1 0 1 2 1 1 9 3 4 0 1 2 2 4 10 16 11 0 5 4 7 3 10 4 3 1 2 4 30 6 3 3 3 10 16 30 8 11 4 4 9 62 7 4 10 11 4 7 6 4 18 36 9 4 3 2 4 7 42 10 2 3 3 10 9 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 2 1 0 1 1 1 1 1 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 2 0 1 1 1 1 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 2 4 2 1 9 7 14 72 28 12 12 8 4 3 2 5 30 44 13 1 2 2 1 4 2 1 3 2 2 5 32 9 31 21 7 2 6 6 1 1 2 1 1 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 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; 1HNMR: 93 93 t 1H J 16 | 90 90 t 1H J 17 | 88 88 t 1H J 17 | 82 82 m 2H | 76 76 m 2H | 74 72 m 8H | 62 62 d 1H J 59 | 47 46 d 2H J 49 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1c2c(cc(Nc3c(F)cccc3F)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21 | ir: 4 3 5 1 6 8 3 3 13 12 1 3 5 8 9 4 4 3 4 6 2 5 14 12 14 15 3 1 5 3 3 1 2 3 10 9 4 2 4 2 5 3 2 7 3 2 3 28 4 1 7 5 3 2 7 4 2 1 1 1 1 1 1 1 3 2 4 7 9 17 10 7 3 19 5 4 2 1 1 2 2 1 2 12 5 2 1 1 3 1 1 1 6 2 1 17 6 3 8 12 3 2 1 5 32 2 3 1 5 3 1 2 2 10 28 20 29 6 28 4 3 4 4 5 7 3 4 8 14 26 6 4 5 5 5 3 3 1 2 9 15 7 4 2 3 40 5 1 2 8 100 6 2 1 1 1 11 3 3 1 0 1 1 1 8 12 2 0 1 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 4 2 2 12 1 10 37 45 10 5 2 3 2 3 1 1 2 2 2 3 2 2 4 3 6 22 95 8 7 17 18 38 50 5 2 6 1 2 1 1 2 1 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 84 t 1H J 27 | 73 72 m 1H | 71 71 dq 1H J 9 19 | 70 70 m 2H | 70 69 dd 1H J 7 22 | 37 36 dtt 1H J 15 32 77 | 33 32 ddd 1H J 37 52 124 | 32 31 tt 1H J 9 38 | 30 29 m 5H | 29 28 dddd 1H J 26 43 53 134 | 27 26 tt 1H J 43 53 | 21 20 dddd 1H J 26 53 64 126 | 19 18 dddd 1H J 26 36 51 125 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N[C@@H](Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1)C(=O)O | ir: 4 4 4 4 4 4 4 9 5 8 5 8 8 9 15 10 6 8 7 6 8 20 50 6 8 7 7 14 9 8 4 11 13 0 39 4 4 9 8 5 5 9 31 51 9 4 4 4 4 5 16 9 6 4 8 21 9 8 4 5 5 6 5 4 6 5 5 7 6 16 21 12 8 13 12 7 15 15 40 69 29 9 6 6 7 4 7 14 6 4 4 4 4 9 6 4 6 9 4 5 4 4 4 4 2 6 28 43 10 7 5 5 8 4 2 6 6 8 9 13 5 8 17 46 21 11 4 7 7 4 4 5 5 6 3 6 14 19 10 6 5 10 17 14 12 100 46 39 21 8 7 5 19 2 3 5 4 6 9 8 10 2 3 4 4 2 3 5 4 3 4 4 3 3 4 4 3 2 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 4 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 4 3 3 4 4 3 3 4 3 4 4 4 4 4 3 4 4 4 4 5 8 6 9 5 7 12 16 7 44 63 43 18 9 5 5 5 5 7 28 48 10 3 5 5 4 3 4 6 4 8 19 19 17 15 11 22 11 6 5 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 84 84 t 1H J 21 | 82 81 m 2H | 81 80 m 2H | 77 77 d 1H J 90 | 76 75 m 7H | 73 73 s 1H | 73 72 dp 2H J 9 81 | 45 44 dt 1H J 68 90 | 31 31 ddt 1H J 9 67 141 | 29 28 ddt 1H J 9 67 141 | 19 19 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C(=O)Nc1ccc(Oc2ccc(NC(=O)C(=O)O)cc2)cc1 | ir: 1 0 0 0 1 0 0 1 4 4 3 3 1 2 1 2 10 9 8 8 17 7 1 13 20 6 4 1 1 1 1 1 2 2 2 3 8 12 13 12 8 2 2 2 1 1 1 3 6 2 2 2 1 1 2 5 13 35 3 1 1 1 0 0 0 0 0 0 1 11 1 0 0 1 1 1 1 4 10 6 7 4 5 8 6 5 2 2 2 2 1 2 2 1 1 0 0 0 0 0 0 1 2 2 5 1 1 2 2 1 1 1 1 3 1 0 0 0 0 0 0 0 0 1 1 1 3 1 1 0 1 0 1 7 11 4 1 3 6 24 13 2 3 3 2 1 1 3 1 5 11 36 12 18 7 1 1 1 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 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 1 1 2 7 8 7 3 2 1 1 2 1 0 32 100 5 2 1 0 1 1 0 0 1 1 2 6 12 27 5 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 s 2H | 76 76 m 5H | 70 70 m 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C[C@@H]2CCCN2)cc1F | ir: 2 1 1 3 3 4 3 2 1 2 2 6 17 7 10 4 3 3 20 3 5 6 17 28 7 2 3 4 4 2 3 5 3 5 6 11 16 8 19 21 14 11 10 8 4 3 2 4 5 1 2 2 4 34 20 7 15 0 5 8 6 4 19 47 20 22 18 29 25 8 7 6 5 5 12 5 25 9 3 3 2 2 2 2 2 3 3 2 6 7 8 3 7 17 46 9 2 1 2 3 10 4 6 5 4 6 8 38 24 18 12 8 8 14 29 44 27 22 12 4 10 8 19 8 16 18 7 5 2 5 3 2 4 10 14 4 1 2 2 1 1 5 11 2 1 2 1 1 8 20 8 1 6 7 4 4 1 2 1 1 1 11 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 5 4 3 2 2 3 4 3 20 23 9 19 100 50 7 7 5 1 1 2 2 1 1 1 2 2 1 5 7 7 7 65 92 9 4 5 2 2 2 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 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; 1HNMR: 71 71 ddq 1H J 11 47 89 | 69 68 dq 1H J 9 89 | 66 66 m 1H | 34 34 dt 1H J 24 57 | 32 32 dddd 1H J 20 40 75 82 | 31 30 m 1H | 29 29 m 1H | 28 27 m 2H | 23 23 dd 3H J 10 36 | 19 18 m 2H | 18 17 m 1H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1sc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1C[C@@H](N)C[C@@H](F)C1 | ir: 2 3 1 7 1 1 1 1 1 1 1 1 1 3 3 3 2 2 3 2 1 4 6 1 5 2 2 2 3 2 1 3 2 3 2 3 2 1 1 2 2 5 4 7 6 2 3 5 4 2 2 4 4 7 4 6 24 9 6 9 7 2 4 3 4 5 3 3 2 1 4 7 17 21 16 4 5 5 5 4 3 3 5 2 1 2 3 3 1 4 3 3 1 2 2 2 1 4 2 2 2 1 1 3 2 3 6 3 3 2 2 4 10 5 3 2 2 2 1 2 3 4 10 8 2 10 13 22 11 6 8 7 18 5 8 3 14 28 4 3 2 1 13 9 3 1 6 6 6 2 5 1 1 1 3 1 0 0 1 1 1 4 1 0 0 1 0 12 11 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 1 0 1 0 1 2 2 6 12 17 3 3 2 2 1 1 5 3 2 6 3 7 13 20 8 10 7 8 5 10 100 66 6 18 8 5 2 2 2 3 4 2 3 3 2 2 2 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; 1HNMR: 93 92 s 1H | 87 87 d 1H J 13 | 82 82 dd 1H J 14 48 | 76 76 ddd 1H J 13 39 93 | 74 74 dddd 1H J 13 40 77 88 | 73 72 ddd 1H J 13 84 97 | 72 71 ddd 1H J 14 77 102 | 69 69 d 1H J 48 | 65 64 s 2H | 49 48 ddp 1H J 25 50 76 | 47 47 ddp 1H J 25 51 76 | 36 35 m 2H | 34 33 m 3H | 21 21 d 2H J 66 | 21 19 dddd 1H J 40 48 157 167 | 19 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)OC[C@H]1OC(OCC(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | ir: 6 2 7 4 5 5 2 7 9 5 7 4 7 3 3 5 8 1 10 19 22 26 51 9 5 9 4 2 2 2 2 2 2 2 1 1 1 2 2 2 2 1 2 3 2 1 1 3 2 3 2 5 1 2 1 3 2 2 1 1 2 3 2 3 3 8 9 10 6 3 2 5 3 3 6 2 5 6 7 12 12 7 5 3 3 5 4 2 2 1 2 1 1 1 2 2 2 4 4 11 29 25 5 12 7 4 3 3 1 2 3 2 3 2 2 2 5 4 6 7 13 10 7 12 16 12 8 8 6 3 4 2 1 2 2 1 1 3 3 2 4 4 14 12 100 16 4 2 2 2 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 2 2 2 4 4 7 3 8 7 4 7 8 4 11 14 9 4 4 2 2 4 2 4 8 7 2 65 91 5 10 2 1 1 2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 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; 1HNMR: 53 53 ddd 1H J 25 64 92 | 51 50 m 3H | 43 42 m 2H | 42 40 m 3H | 21 21 s 2H | 21 20 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1(OC)CCCCCC1 | ir: 0 7 6 14 13 13 15 10 6 16 41 24 7 4 11 17 30 9 5 7 2 1 1 1 1 1 1 1 1 1 7 5 1 2 1 2 1 2 2 4 14 2 6 1 2 3 4 16 27 6 7 8 12 7 4 0 3 7 6 0 5 18 7 4 21 38 5 3 5 5 4 3 1 3 6 11 7 3 1 2 1 1 2 1 1 2 3 3 59 42 23 38 54 18 19 57 43 12 5 8 11 8 11 11 10 23 33 22 10 8 23 24 31 100 46 16 22 12 15 20 64 36 37 21 19 7 12 14 17 9 14 5 7 9 15 32 14 16 8 6 3 1 2 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 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 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 3 3 6 6 17 20 19 16 7 5 7 11 28 68 54 13 11 4 4 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 32 32 s 5H | 18 17 m 4H | 15 14 m 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1O | ir: 8 7 6 6 8 8 16 11 6 5 9 7 7 5 6 10 7 5 6 9 7 5 7 16 7 4 5 8 42 29 5 6 8 5 4 6 6 5 4 6 5 5 7 9 8 5 6 4 5 8 17 2 100 4 7 13 6 0 6 11 5 2 6 8 5 4 18 19 6 4 7 8 5 4 7 9 4 4 8 8 6 3 11 24 33 33 22 7 7 9 10 18 11 6 5 6 5 6 7 7 9 11 11 6 14 14 7 5 4 5 16 9 3 5 7 6 4 5 10 8 8 7 9 18 3 5 10 11 5 5 12 7 4 8 19 11 5 7 11 6 4 5 5 4 4 6 13 6 6 7 8 4 4 6 5 10 20 5 13 25 30 7 6 4 4 7 5 3 4 6 5 3 4 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 6 5 4 4 6 5 3 4 6 5 3 4 6 5 3 4 6 5 3 5 6 4 3 4 6 4 3 5 6 4 3 5 6 4 3 5 6 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 3 4 5 5 3 4 6 5 4 5 6 5 3 4 6 6 3 5 6 6 3 6 10 13 6 23 18 8 7 6 6 5 4 7 17 13 5 6 6 6 4 5 5 4 4 5 8 6 7 12 16 17 27 26 10 13 6 5 5 4 4 6 6 4 4 6 5 4 4 5 5 4 4 5 5 3 4 6 5 3 4 5 4 3 4 5 4 3 5 5 4 3 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 3 4 5 4 3; 1HNMR: 76 76 dd 1H J 22 121 | 73 73 dd 1H J 22 121 | 47 47 d 1H J 46 | 47 46 dp 1H J 15 45 | 32 31 d 1H J 161 | 31 30 d 1H J 161 | 13 13 d 3H J 16 | 13 12 d 3H J 14 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C1CNCCN1c1ccnc2ccccc12 | ir: 1 1 1 1 3 3 1 8 1 8 9 3 8 1 2 1 1 3 3 6 2 2 2 2 5 15 16 2 1 2 2 2 1 2 6 5 2 1 2 3 13 4 2 21 12 16 32 29 16 17 4 6 3 4 2 16 5 9 29 40 3 4 9 4 2 1 3 6 7 2 1 5 8 10 2 5 2 7 5 3 3 1 1 2 3 5 6 3 2 1 1 1 2 3 7 2 4 3 4 3 1 1 1 3 11 6 0 3 7 2 2 3 9 16 27 18 24 8 3 5 6 9 2 8 2 2 8 18 7 7 5 2 2 2 7 4 2 2 2 7 6 2 2 2 1 3 7 3 20 47 100 1 1 2 1 4 5 3 2 31 52 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 9 9 6 74 26 10 4 2 2 2 1 1 1 2 1 1 1 2 1 0 2 4 24 50 12 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 d 1H J 49 | 83 83 m 1H | 81 80 dd 1H J 14 81 | 78 77 ddd 1H J 12 68 80 | 75 75 ddd 1H J 13 70 90 | 73 72 d 1H J 51 | 39 39 m 2H | 37 37 d 2H J 42 | 31 30 m 2H | 26 26 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(O)CCN(C(=O)c2ccc(Br)cc2)CC1 | ir: 10 10 8 18 6 5 7 16 18 6 7 7 4 5 4 11 4 3 5 3 2 4 3 3 3 3 5 7 5 6 6 7 8 12 8 5 6 27 34 28 12 7 3 4 3 3 4 2 4 8 6 2 10 16 100 50 32 0 6 8 7 4 5 4 6 12 8 4 11 6 5 5 5 9 10 26 22 25 14 10 10 6 6 7 12 18 8 10 8 7 19 13 16 19 9 7 8 7 8 6 7 5 8 4 3 4 4 13 14 4 5 7 10 24 19 10 2 11 11 17 18 18 26 42 20 11 14 12 5 4 6 16 5 9 38 25 10 10 3 6 2 4 4 8 14 17 5 22 7 38 22 16 8 10 3 2 2 2 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 2 3 2 3 3 3 6 6 4 4 8 7 7 13 6 7 6 7 8 7 27 22 28 63 14 26 13 8 8 13 16 49 17 8 4 4 4 6 3 4 3 4 4 3 3 4 3 6 4 3 4 3 3 3 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; 1HNMR: 78 78 m 2H | 76 75 m 2H | 38 37 ddd 2H J 39 67 125 | 35 34 ddd 2H J 39 67 125 | 29 29 s 1H | 21 20 ddd 2H J 39 67 132 | 19 18 ddd 2H J 39 67 132 | 12 12 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCOCCCCCCN1CCC(=O)CC1 | ir: 20 48 35 15 40 17 10 8 7 18 27 21 27 34 16 11 5 6 8 2 3 4 5 8 24 10 6 2 1 3 2 1 1 2 2 2 3 7 8 18 6 5 12 3 2 6 9 4 3 5 6 5 5 6 10 28 11 9 10 13 5 9 8 6 16 29 25 26 48 50 25 29 20 12 7 14 10 6 4 28 83 23 8 19 18 10 10 7 59 8 26 4 2 7 16 16 7 9 14 17 15 26 33 14 10 9 16 16 26 22 32 18 32 14 25 30 29 18 21 34 12 11 22 87 33 39 23 15 22 8 6 11 14 7 6 8 8 1 3 6 9 4 54 100 42 9 10 2 7 1 3 4 3 1 2 2 2 1 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 0 0 2 1 0 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 2 1 1 0 1 2 1 1 1 1 1 0 1 1 0 1 2 2 1 1 2 1 2 3 3 5 8 4 29 34 27 21 16 16 5 8 10 11 43 48 29 9 5 2 2 2 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 34 34 td 4H J 28 57 | 29 28 m 4H | 27 26 m 4H | 25 25 t 2H J 61 | 16 15 m 4H | 15 14 m 2H | 14 13 m 4H | 9 9 t 3H J 80 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@]1(C(F)(F)F)Cn2c(nc(N3CCOCC3)cc2=O)N1Cc1cccc(F)c1F | ir: 1 1 1 1 1 1 2 2 3 1 2 1 1 2 4 3 3 7 10 5 7 6 2 1 2 9 1 1 5 2 3 4 7 2 3 3 10 13 22 2 4 2 1 2 1 9 4 13 5 1 1 2 6 7 2 2 1 1 1 2 1 1 1 5 6 3 10 16 12 3 2 2 11 10 6 11 8 3 1 1 2 1 2 1 2 2 5 2 4 3 1 1 2 3 3 3 30 10 6 3 8 5 8 9 7 1 2 1 2 4 7 2 5 4 4 3 1 2 3 2 2 1 2 3 1 2 2 1 2 3 3 9 1 1 3 2 2 6 23 4 5 2 2 1 2 3 18 3 2 28 100 5 2 0 1 2 15 1 2 1 1 5 11 82 13 2 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 2 6 9 7 9 23 14 12 11 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 73 72 m 1H | 72 71 td 1H J 51 89 | 71 70 dddd 1H J 13 37 90 102 | 50 50 ddd 1H J 8 37 125 | 50 49 s 1H | 47 46 ddd 1H J 8 37 125 | 43 43 dq 1H J 22 97 | 42 41 dq 1H J 23 97 | 37 37 m 4H | 35 34 m 4H | 15 14 q 3H J 33 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cncc(C#Cc2ccc(F)c(CO)c2)c1 | ir: 6 4 6 25 14 6 9 10 9 9 0 3 6 3 1 7 7 7 8 5 6 4 5 4 4 1 4 17 15 2 2 5 10 2 3 98 57 6 6 1 4 4 2 1 5 9 7 12 7 3 4 3 6 21 21 40 25 4 5 7 7 18 9 11 6 5 4 7 36 14 8 6 4 4 4 7 5 12 17 14 11 9 23 24 21 36 99 69 73 84 27 43 37 22 15 10 4 8 17 9 2 2 4 3 1 2 3 2 0 2 4 4 23 31 5 3 3 2 4 7 14 56 15 10 5 5 4 17 4 3 3 2 0 2 2 1 1 2 2 1 2 21 20 5 2 3 2 4 5 23 15 15 4 3 5 18 9 23 4 2 4 4 4 2 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 21 3 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 3 3 1 3 5 3 2 2 6 2 1 4 5 7 13 100 20 52 30 14 11 6 27 93 24 38 14 3 4 3 2 2 2 2 1 2 2 1 2 2 2 3 2 2 2 1 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 90 89 t 1H J 16 | 89 89 t 1H J 17 | 80 79 t 1H J 17 | 74 73 m 2H | 71 71 dd 1H J 79 102 | 47 46 ddd 2H J 9 35 55 | 35 34 t 1H J 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(Cl)c(Cc2ccccc2)c1 | ir: 11 16 9 5 3 4 3 1 1 1 4 4 2 2 2 3 1 1 1 2 1 0 1 1 4 3 2 1 2 2 6 3 4 2 3 1 3 8 9 1 2 5 2 2 1 1 1 1 1 1 1 1 1 7 19 1 1 0 1 0 1 1 1 1 0 1 1 6 7 3 1 1 0 0 1 1 1 1 5 29 16 1 3 1 0 0 3 2 3 4 1 2 4 4 3 2 3 2 1 1 1 0 0 0 1 0 1 3 2 1 1 1 0 1 1 1 0 0 1 1 1 1 2 1 0 0 1 0 0 0 1 1 1 2 2 13 2 1 1 0 1 2 7 9 7 3 3 1 3 1 2 1 8 16 10 36 10 4 1 1 1 2 32 16 1 2 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 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 1 0 0 1 1 0 0 0 0 0 0 1 1 0 0 1 2 0 1 1 0 1 2 2 3 7 18 46 14 10 2 1 1 1 2 1 1 1 1 0 1 0 1 1 2 7 26 3 1 1 0 0 1 1 0 0 1 33 100 10 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 3H | 72 72 m 3H | 66 65 m 2H | 45 44 s 2H | 40 40 q 2H J 8 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(C#N)nc4)nc(N4CCOCC4)c3s2)CC1 | ir: 11 5 4 7 6 10 6 7 11 10 2 3 5 2 1 5 7 6 1 3 7 3 5 5 5 1 20 9 4 4 5 4 5 8 3 12 8 1 8 23 14 13 4 4 4 0 3 5 18 4 17 3 6 4 25 10 5 6 9 7 5 1 16 7 3 0 4 9 5 3 18 5 13 7 4 6 2 4 13 47 20 29 12 9 3 5 25 29 25 92 17 9 6 5 4 5 3 9 23 15 16 7 7 13 6 6 5 3 5 3 5 9 8 6 4 3 4 5 4 3 8 11 12 8 4 4 4 2 1 5 5 3 2 4 25 17 6 4 5 2 2 13 18 3 8 27 5 1 1 12 28 100 10 68 28 30 10 7 4 1 17 5 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 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 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 2 3 3 2 2 3 3 1 2 3 3 3 3 5 3 2 3 4 5 2 3 4 3 1 4 9 9 5 10 12 20 14 16 6 2 1 2 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 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 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 91 91 d 1H J 18 | 84 84 dd 1H J 18 75 | 76 75 d 1H J 74 | 72 71 t 1H J 9 | 39 38 m 6H | 37 36 m 4H | 31 30 m 4H | 29 29 s 2H | 26 26 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N(Cc1ccc(Cl)cc1Cl)c1cc(C(=O)O)ccc1C(=O)O | ir: 2 1 1 2 2 5 2 3 3 2 1 3 2 7 13 16 8 18 7 6 18 56 75 20 7 4 3 4 2 2 2 2 3 2 1 1 1 1 1 1 2 1 7 1 1 2 2 1 1 1 1 1 1 7 26 7 7 0 1 1 1 1 1 1 1 1 2 9 4 3 14 6 5 4 1 2 4 20 59 78 6 4 2 4 4 2 1 7 1 2 3 2 9 8 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 4 4 4 6 10 6 3 7 2 2 3 2 5 16 7 4 1 4 2 1 1 4 3 4 1 2 6 3 1 1 1 5 3 0 0 35 3 8 17 9 3 10 16 3 1 2 9 1 1 2 1 0 1 1 2 0 1 1 1 0 1 1 1 0 1 2 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 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 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 2 2 2 3 9 9 19 15 23 7 3 2 1 1 1 4 7 100 5 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 80 79 d 1H J 87 | 79 78 d 1H J 22 | 77 77 dd 1H J 22 86 | 74 73 m 2H | 73 72 dd 1H J 22 84 | 52 52 d 2H J 9 | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(OCc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F | ir: 15 22 14 5 17 14 20 22 11 24 56 21 13 8 6 9 11 15 12 4 1 6 4 2 1 4 4 3 3 4 4 3 3 11 10 14 11 5 3 1 2 4 3 1 2 10 11 18 11 19 14 74 63 20 26 21 14 46 23 7 8 8 3 0 13 31 17 5 21 35 11 11 11 21 80 33 20 5 2 2 4 7 6 28 57 23 6 3 5 4 2 4 8 40 18 10 13 26 31 10 19 37 6 4 6 3 1 3 5 3 25 59 28 14 71 57 7 9 22 20 100 89 19 11 9 8 4 4 13 8 4 4 6 2 2 4 4 1 1 4 4 3 3 12 33 42 68 22 10 8 4 20 8 5 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 3 4 2 1 3 4 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 2 4 3 1 2 4 3 1 2 4 2 1 2 4 2 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 2 3 3 1 2 4 3 1 3 7 5 2 3 5 4 3 4 5 6 3 5 6 6 9 24 36 91 4 7 12 8 6 6 5 5 4 6 3 3 2 3 3 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 73 72 s 4H | 47 47 s 2H | 43 42 q 2H J 60 | 13 12 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(c1nc(C(F)(F)F)n2c1CNCC2)N1CCCC1 | ir: 10 5 4 8 9 5 6 14 18 14 5 5 12 5 3 5 8 18 18 17 5 5 6 27 20 6 5 11 8 3 3 4 9 10 5 6 12 4 3 6 5 6 5 7 9 8 11 9 9 6 35 4 6 16 35 19 6 0 5 12 6 2 14 12 6 4 5 6 5 4 6 7 8 8 11 5 3 2 7 6 3 2 4 4 2 3 5 8 12 27 11 16 35 20 14 12 8 8 26 22 26 13 16 11 18 15 18 33 29 17 17 36 83 80 33 18 21 47 43 57 42 46 24 29 3 6 9 7 8 6 11 5 3 5 10 5 4 5 5 3 2 5 5 3 3 6 17 31 9 10 6 1 3 5 4 1 3 6 4 1 3 5 4 1 3 6 4 100 47 3 3 1 3 5 3 1 3 5 3 1 3 5 2 1 4 5 2 1 4 4 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 4 5 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 3 5 4 2 3 4 5 2 3 8 6 5 18 39 26 19 8 22 11 12 8 45 95 23 8 4 46 99 6 8 3 1 4 6 4 2 4 7 4 2 5 6 3 4 18 33 12 5 5 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 1 3 4 3 1 3 5 3 1 3 5 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1; 1HNMR: 43 42 m 5H | 37 36 m 4H | 30 30 q 2H J 24 | 20 19 p 4H J 21 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(C(=O)Nc2ccncc2)cc1 | ir: 0 3 3 1 2 1 3 2 3 6 5 8 6 5 2 2 4 1 5 10 17 16 29 7 4 10 14 11 19 4 7 2 12 10 4 2 2 4 2 3 11 4 5 5 12 4 3 3 3 2 1 2 1 1 1 1 4 1 1 1 1 2 1 2 1 0 1 1 0 2 4 2 11 10 3 2 1 2 2 12 7 1 1 2 0 1 1 1 2 1 2 3 4 2 0 3 3 3 5 4 1 2 6 8 3 1 1 1 0 6 9 9 5 2 1 1 3 4 2 2 1 1 2 2 3 2 1 2 2 1 4 5 2 3 1 1 1 1 1 2 5 19 4 26 38 27 3 6 15 27 10 5 11 3 2 1 1 1 1 1 2 70 3 12 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 2 1 1 3 1 2 4 4 3 9 13 8 4 3 1 2 1 2 5 100 92 1 0 1 1 1 1 1 2 1 1 2 3 7 20 13 6 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; 1HNMR: 93 92 s 1H | 84 83 m 2H | 78 78 m 2H | 74 74 m 2H | 74 73 m 2H | 63 63 d 1H J 77 | 49 49 td 1H J 70 79 | 30 29 dd 1H J 73 172 | 28 27 dd 1H J 73 172 | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(CO)cc(C)c1Cc1ccc(O)c(C(C)C)c1 | ir: 1 1 1 2 2 2 1 1 2 2 2 2 1 1 1 1 3 2 3 1 1 1 2 1 1 1 1 2 1 1 1 1 2 0 0 1 3 5 1 1 1 1 1 1 2 2 1 1 1 2 3 1 3 2 3 15 7 2 2 4 5 8 2 1 2 3 4 3 7 7 4 10 9 3 4 2 8 3 10 42 10 6 8 4 26 50 26 35 16 9 9 10 20 5 4 5 4 5 4 4 1 2 4 3 1 4 3 3 3 1 1 1 0 1 2 2 3 3 1 1 2 1 4 2 6 7 2 1 2 2 3 1 2 2 1 0 1 1 1 1 1 1 1 2 3 10 1 2 1 1 9 2 1 1 4 1 1 1 1 1 0 7 1 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 1 1 2 1 1 1 1 1 2 1 1 3 3 3 2 5 4 4 19 38 10 6 2 3 2 2 5 100 11 0 1 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 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 0 0 0 0 1 0 0; 1HNMR: 70 70 dq 2H J 10 77 | 70 69 s 2H | 68 67 m 1H | 49 49 s 1H | 46 46 dt 2H J 9 57 | 40 40 t 2H J 9 | 32 31 pd 1H J 9 69 | 26 26 t 1H J 56 | 23 23 s 6H | 12 12 d 6H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=Cc1ccc2cc(C(=O)OCc3ccccc3)ccc2c1 | ir: 7 4 4 7 9 4 2 1 2 3 12 4 5 2 1 1 1 3 2 2 4 4 1 2 1 2 11 7 3 9 9 2 11 2 2 1 4 6 5 13 25 7 2 2 2 2 1 0 1 3 2 1 9 13 5 4 1 2 3 9 15 6 4 3 5 3 14 9 10 19 4 1 1 1 1 1 1 6 3 2 4 3 1 1 1 1 3 3 6 13 4 1 3 3 4 12 29 7 6 3 1 3 2 6 59 9 1 1 2 1 0 1 1 3 3 2 12 2 1 1 2 2 1 5 8 2 4 7 1 2 1 1 1 2 18 8 5 2 2 3 3 40 85 18 4 8 7 9 15 9 5 4 2 1 1 2 2 3 9 2 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 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 3 2 8 5 16 100 82 7 3 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 100 100 s 1H | 87 86 t 1H J 18 | 83 82 t 1H J 21 | 82 81 dd 1H J 21 82 | 81 81 dd 1H J 14 82 | 80 80 dd 1H J 22 80 | 79 78 dd 1H J 21 81 | 74 73 m 6H | 53 53 d 0H J 16 | 53 53 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1 | ir: 3 5 5 8 6 3 8 9 6 5 4 3 5 8 9 16 17 67 7 2 2 3 3 4 12 7 8 36 6 10 6 6 2 6 15 5 5 26 100 44 16 6 3 3 4 3 2 1 2 3 9 1 2 3 10 79 11 9 9 8 70 5 8 8 7 15 8 6 2 3 17 6 3 3 3 2 2 4 4 33 21 6 12 25 11 5 21 31 3 4 2 2 5 3 2 2 3 28 34 24 14 12 5 2 5 4 8 46 9 4 5 3 3 4 2 42 6 9 27 4 16 14 10 3 2 27 4 4 8 6 5 5 3 2 3 2 3 3 3 20 22 41 15 37 18 2 4 4 6 2 17 71 54 18 30 41 6 7 47 11 3 0 2 7 6 0 2 3 1 0 2 3 1 0 2 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 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 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 2 2 3 4 2 3 2 3 2 4 3 7 4 13 20 27 86 45 18 10 16 5 6 3 2 3 3 2 1 2 2 3 3 4 3 2 1 3 3 13 30 25 8 26 20 17 8 2 4 2 2 2 3 3 2 1 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 98 98 d 1H J 70 | 87 86 dd 1H J 20 38 | 84 83 dd 1H J 20 75 | 79 78 m 2H | 73 73 dd 1H J 38 75 | 71 71 dq 1H J 7 68 | 68 68 m 2H | 39 39 d 5H J 35 | 31 31 m 4H | 29 29 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=NN1CCCCc2ccccc21 | ir: 5 3 0 3 5 3 7 5 10 2 1 5 8 6 2 5 4 2 1 3 7 5 3 4 4 1 2 4 4 2 1 4 3 1 2 5 6 3 3 5 11 100 34 37 6 5 9 4 3 2 2 6 4 4 4 5 4 0 2 5 2 0 5 6 3 0 4 6 2 1 4 5 5 23 18 2 3 2 3 3 2 1 8 9 3 2 3 3 7 9 4 4 2 3 5 4 1 2 4 5 2 3 5 6 5 7 4 4 1 6 19 20 8 5 7 4 3 4 7 5 3 3 5 4 2 4 4 2 2 3 5 3 3 4 8 3 2 8 12 3 3 5 4 2 2 8 23 34 29 32 2 3 3 3 4 2 2 3 3 5 4 4 3 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 2 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 3 1 2 3 2 1 2 4 2 1 2 4 2 1 2 4 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 2 3 3 1 2 3 3 1 2 4 3 2 6 6 4 2 3 5 4 2 4 14 10 2 18 53 45 14 5 3 4 3 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 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 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 73 72 ddd 1H J 18 68 77 | 71 70 m 2H | 70 69 td 1H J 13 78 | 38 37 t 2H J 64 | 28 28 td 2H J 9 88 | 20 19 p 2H J 65 | 17 16 tt 2H J 65 86 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C(=O)CCC(=O)O)cc1OC1CCCC1 | ir: 1 1 1 2 2 2 3 3 7 6 12 5 13 6 10 4 5 3 4 10 57 100 59 28 6 11 8 3 7 9 4 1 2 2 3 1 3 2 2 3 3 6 4 8 5 1 1 2 2 2 1 1 2 4 15 10 3 2 1 2 4 4 1 11 3 1 2 2 3 5 2 2 2 1 4 5 7 9 38 17 4 5 1 1 2 5 5 6 3 3 2 1 3 2 3 2 2 3 2 2 2 2 2 2 2 2 2 4 4 5 7 5 1 5 5 5 9 8 8 5 11 7 7 4 5 6 4 17 7 5 2 1 1 2 2 4 4 1 2 3 8 98 22 18 12 8 2 1 1 1 4 20 7 5 4 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 2 1 3 5 4 3 2 2 3 2 4 4 11 11 7 15 12 7 3 3 1 1 2 2 21 72 4 2 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 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 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; 1HNMR: 76 76 dd 1H J 20 88 | 75 75 d 1H J 21 | 70 69 d 1H J 88 | 48 47 p 1H J 37 | 39 38 s 3H | 34 33 t 2H J 91 | 28 27 t 2H J 91 | 20 19 dddd 1H J 14 25 51 101 | 19 19 m 2H | 19 18 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O | ir: 2 5 4 3 3 3 3 3 4 4 4 4 6 5 12 11 7 4 7 6 8 47 12 7 6 7 4 4 5 9 7 37 16 4 4 4 3 5 3 4 4 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 2 2 3 3 3 3 4 3 3 2 3 3 4 10 21 8 14 3 3 4 3 3 3 8 3 3 3 2 2 3 3 3 3 4 3 4 2 2 3 3 3 3 4 5 11 5 4 3 4 4 7 5 4 9 4 10 12 7 7 6 5 4 3 4 5 5 5 4 4 3 4 3 3 4 4 4 3 5 5 37 8 75 18 6 5 18 5 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 3 3 3 3 3 3 4 3 3 3 3 3 3 6 4 3 7 16 7 5 2 3 3 3 1 3 5 3 0 38 100 11 7 3 1 3 3 2 2 3 3 3 4 7 7 17 12 6 3 3 2 3 2 2 2 3 2 2 2 2 2 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 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; 1HNMR: 65 64 d 1H J 82 | 42 41 dt 1H J 62 82 | 18 17 dtd 1H J 62 88 139 | 16 15 m 1H | 14 14 s 8H | 14 13 m 1H | 13 12 m 16H | 9 8 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1ccc(CO)nn1 | ir: 6 7 6 8 7 3 1 2 2 4 4 8 8 6 2 4 4 3 2 2 2 1 1 2 1 1 2 2 2 1 1 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 3 1 2 3 3 2 4 10 7 4 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 6 2 1 1 3 3 1 3 5 8 6 5 3 3 3 3 3 2 2 2 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 2 1 0 1 1 1 1 1 3 2 1 1 1 1 1 1 6 1 2 2 1 2 2 4 7 10 38 60 11 3 5 1 12 23 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 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 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 2 9 3 4 3 2 2 3 3 5 6 16 2 3 2 1 1 1 2 2 26 18 1 2 1 1 0 1 2 2 12 18 93 18 100 6 8 3 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 dt 1H J 9 76 | 70 70 d 1H J 73 | 47 47 dd 2H J 9 60 | 42 41 s 2H | 30 29 t 1H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc21 | ir: 2 1 1 2 2 1 0 3 2 3 2 2 3 1 0 2 2 1 2 5 3 2 2 3 3 1 4 6 10 18 4 6 7 2 4 4 2 4 6 28 100 31 13 3 3 2 2 3 3 3 2 1 1 6 2 18 6 5 3 1 1 0 1 1 1 1 1 4 7 16 7 5 3 2 2 1 8 2 1 0 1 1 1 1 0 0 1 2 1 1 1 1 0 1 1 5 5 3 1 3 3 1 1 1 3 3 9 2 1 1 2 4 9 2 2 1 1 2 3 2 1 2 4 1 1 2 2 3 3 2 4 36 1 3 3 8 1 2 1 0 1 17 59 19 4 7 6 3 3 10 17 16 15 3 4 5 2 1 1 1 0 1 1 1 2 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 0 1 1 1 1 1 3 4 9 8 18 28 80 34 8 6 5 2 1 2 1 1 1 1 1 1 0 1 1 1 0 1 1 1 2 3 33 20 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 88 s 1H | 81 81 m 2H | 78 77 m 2H | 76 76 m 2H | 75 74 m 2H | 74 73 m 1H | 73 72 m 2H | 72 71 dt 1H J 9 81 | 41 40 ddd 1H J 40 66 123 | 37 36 ddd 1H J 39 65 123 | 28 27 td 2H J 10 73 | 21 19 m 2H | 21 20 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(OCC(Cl)(Cl)Cl)N1C2CCC1CC(Sc1ccc(F)cc1)C2 | ir: 12 26 13 15 17 10 9 4 3 4 12 10 9 3 4 7 7 4 15 22 18 16 10 10 10 7 4 3 2 2 2 3 4 1 1 2 1 1 2 2 2 1 2 7 7 4 2 4 5 5 5 3 6 46 83 62 41 13 4 5 3 4 11 8 3 1 6 32 24 10 4 4 3 5 8 2 2 2 3 2 5 3 2 4 4 5 7 4 1 2 3 3 4 7 7 18 13 11 11 5 5 7 6 6 9 20 21 15 30 39 59 13 13 11 12 5 7 5 5 8 4 10 16 8 9 17 8 8 11 7 12 15 23 17 5 3 2 2 1 2 2 2 4 16 42 100 50 12 7 17 69 66 12 4 3 1 2 3 4 4 4 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 2 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 2 1 2 3 2 6 6 5 8 15 12 8 13 11 12 27 44 51 51 74 40 18 14 10 9 2 2 1 1 1 1 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 2H | 70 70 m 2H | 48 48 s 2H | 42 41 ddtq 2H J 16 30 44 63 | 34 33 p 1H J 58 | 23 22 m 2H | 21 19 m 4H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1c(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2=O)ccc(F)c1C#N | ir: 5 2 1 3 9 5 8 4 15 16 19 9 7 3 3 2 2 5 5 8 14 8 15 20 13 9 3 4 4 1 1 6 4 3 2 3 3 2 5 4 13 3 5 3 7 4 3 4 2 1 10 16 2 3 14 16 7 2 1 3 2 2 3 2 1 1 3 4 2 1 2 3 1 1 2 2 2 1 2 2 1 1 3 4 4 2 5 3 2 2 2 3 2 2 2 2 1 4 3 2 2 2 4 5 0 3 2 2 3 2 2 6 1 4 5 4 5 6 9 29 43 54 53 22 7 9 9 6 4 7 7 4 4 4 6 2 1 6 10 21 7 10 6 4 3 6 6 11 79 100 9 18 20 2 2 1 1 2 2 1 7 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 4 10 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 0 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 0 1 1 1 1 1 1 1 0 2 2 0 1 2 1 1 1 2 2 1 3 4 5 3 4 6 7 3 2 3 3 5 4 5 31 7 5 5 13 1 3 4 3 1 2 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 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 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 79 78 dd 1H J 49 84 | 73 72 dd 1H J 84 101 | 47 46 s 2H | 41 40 s 2H | 37 37 m 5H | 24 24 s 3H | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2cccs2)CN1 | ir: 1 1 1 1 1 1 1 1 2 1 2 2 2 1 2 1 0 0 1 0 4 1 0 0 0 1 1 0 1 2 2 1 3 4 4 1 5 3 9 12 18 4 2 3 3 3 4 3 3 0 2 2 4 7 10 37 25 14 3 3 1 1 2 2 1 1 2 7 8 5 3 9 4 2 2 3 4 3 1 0 1 1 0 0 1 1 2 2 3 2 6 4 1 1 0 1 1 1 0 1 2 11 3 5 12 3 5 6 7 2 6 4 2 1 2 2 3 5 8 1 1 1 2 4 6 2 3 2 2 4 3 6 9 1 0 1 0 0 0 0 1 1 1 5 2 1 10 19 4 6 12 22 14 6 3 1 0 1 1 0 0 1 1 3 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 1 2 1 2 0 2 6 14 35 27 23 13 9 4 2 1 1 0 0 1 1 0 0 1 2 1 1 100 9 3 4 16 9 6 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 91 s 1H | 76 75 m 2H | 73 72 tt 2H J 15 88 | 72 71 dd 1H J 17 52 | 71 70 m 2H | 70 69 m 3H | 69 68 ddt 1H J 9 18 66 | 40 39 m 1H | 32 31 ddd 1H J 19 38 125 | 31 30 dt 1H J 35 55 | 29 28 m 2H | 27 26 m 1H | 25 24 m 1H | 22 21 m 1H | 20 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.