Molecule Editor

Molecule ID: FYI-1006400 Edit

Molecule Structure InChIKey: ICBFOBKJOHXNPE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Oc1cc(O)c(C)cc1C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006400
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.0560    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    4.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006400-3D
FYIcenter.com

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.1228    1.0563    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.6437    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    2.6552    2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    0.8413    0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    0.9620    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    0.9073    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    0.9550    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    0.9420    3.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315    1.0115    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8325    1.0285    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    1.0359   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    1.0101   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    1.0521   -1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    1.4862   -2.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    0.5167   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    1.3462    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.0364    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    1.4135    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068    0.8336    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    1.1243    3.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755    1.1123    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    1.8846    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    0.1041    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533    1.0712   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.1567   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
$$$$