Molecule Editor

Molecule ID: FYI-1016284 Edit

Molecule Structure InChIKey: PSXFBFOYLMMHEF-NSCUHMNNSA-N

Molecule Structure SMILES String: COC(=O)/C=C/c1cncn1N=N#N

Download SDF Download SVG Structure in 2D SDF:

FYI-1016284
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728    0.8653    0.0000 N   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  2  0  0  0  0
  5  3  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
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016284-3D
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.0685    0.0596    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.0872    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.2486    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    2.2139    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    1.1582    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    2.2101    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    2.1772    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303    1.2090    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    1.6270    0.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174    2.8448    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131    3.2431    1.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    4.4840    1.9312 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997    4.5925    2.5817 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    4.7396    3.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.8935   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    0.8697   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.1302    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    0.2298    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    3.0980    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194    0.2267    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    3.5005    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  3  0  0  0  0
M  END
$$$$