Molecule Editor

Molecule ID: FYI-1015880 Edit

Molecule Structure InChIKey: WBNYSAZQSLIBMV-PHDIDXHHSA-O

Molecule Structure SMILES String: C/[NH+]=C(S)/NCC1CC1CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1015880
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
    8.8622    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    4.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4373    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    6.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    4.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    6.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    6.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    7.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    6.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    6.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
  9  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  1  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015880-3D
FYIcenter.com

 26 26  0  0  1  0  0  0  0  0999 V2000
    4.1301    3.8068   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    2.9652   -0.4914 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9868    1.7588   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.9150   -1.2496 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    1.0864    0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    1.5061    1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    1.1966    1.5475 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1063   -0.2384    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123    0.6859    2.5015 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5072    0.4150    3.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657    1.4913    4.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    4.6794   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    4.1448   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    3.2566   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    3.3588    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.9312   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.1626    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.9774    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    2.5768    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    1.8696    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -0.5325    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -1.0291    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347    1.0054    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -0.5169    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523    0.3331    4.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206    1.3186    4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
$$$$