Molecule Editor

Molecule ID: FYI-1001792 Edit

Molecule Structure SMILES String: CCOc1ccc(OCC)c(C(=O)O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001792
FYIcenter.com

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.4080    0.4222    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.8804    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -0.2625    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.0288    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.2771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    1.5249    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.4703    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    0.7151    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.0846   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    2.1611   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.8491    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -1.9763    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -1.7627    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -3.2435    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.0907   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -0.1766    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -0.1771   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.2940    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.4797    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    1.4791   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    2.1024   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447    2.5424    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    2.5798    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    2.5793   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.6663    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661    3.2056   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    1.6658   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -3.9493    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.1048   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 15  2  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 19  1  0  0  0  0
  2 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001792-3D
FYIcenter.com

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.0122    0.0375   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -0.0775   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    1.2018   -0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    1.2937   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    0.2361   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326    0.4554   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    1.7376   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    2.0091   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3727    0.9106   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844    1.4481   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    2.8159   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    4.2409   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    5.1381   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713    4.4864   -1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    2.5757   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -0.9340   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.7502   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.4058    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -0.4088   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -0.8085   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -0.7790   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.4106   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613    0.4553   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3591    0.1659   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    2.2458   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4738    0.6524   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312    1.8807   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5554    3.6734   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    3.4020   -0.4055 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  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
$$$$