Molecule Editor

Molecule ID: FYI-1016140 Edit

Molecule Structure InChIKey: HIBQUZOTDXVFKU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)C(Br)(Cc1ccccc1)C(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016140
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016140-3D
FYIcenter.com

 32 32  0     1  0  0  0  0  0999 V2000
   -0.5024    2.2031   -1.5566 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -1.3658    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    1.1594   -0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -0.7272   -1.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    0.9131   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1330    0.9311    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.4310    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.4374    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -0.4596   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.9113    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    1.3274    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.3465    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -1.3722    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    0.8663   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -2.7139   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -0.4835   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -3.5817    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.9454    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3356    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.6119    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.3841   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    2.6891    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    3.2239    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    1.8042    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -2.4229    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    1.5590   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.7484   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -3.0752   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.8421   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -4.6216    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -3.5424    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -3.2211    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
$$$$