Molecule FYI-1000302

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Molecule Summary:

ID: FYI-1000302
SMILES: O=C(OCC(CN=[N+]=[N-])(CN=[N+]=[N-])COC(CCC)=O)CCC

Received at FYIcenter.com on: 2021-03-29

Molecule ID: FYI-1000302 Edit

Molecule Structure SMILES String: O=C(OCC(CN=[N+]=[N-])(CN=[N+]=[N-])COC(CCC)=O)CCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1000302
FYIcenter.com

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  3  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  3  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000302-3D
FYIcenter.com

 45 44  0  0  0  0  0  0  0  0999 V2000
    2.7048    2.5954   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    1.6541    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.6710    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    0.6794    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    1.3451    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    2.8248    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    3.4667    3.8495 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    4.6708    3.9807 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0763    5.7667    4.1027 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.0966    0.5990    3.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -0.8096    3.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.4588    4.8129 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9405   -2.0557    5.7475 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.1847    1.2923    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353    1.9795    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    2.8968    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    3.5509    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    2.9812   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    3.2163   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723    3.2193    2.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    1.5664    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    0.2458    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -0.1279    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.1389    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.3706    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    2.8782    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    3.3846    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    0.6368    3.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    1.0794    4.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254    0.2485    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    1.6721    3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    3.4928    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344    4.6111    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928    1.9141   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    3.4840   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    2.6313   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    2.9161   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    4.2735   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    1.8161   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    2.3603    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -0.5709   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.3453    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -0.3725    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -1.0096    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    0.6836    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
$$$$

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2022-05-31, 2688👍, 0💬