Molecule FYI-1008579

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A

Molecule Summary:

ID: FYI-1008579
Names:
InChIKey: PMLUCNIEPSUOJW-UHFFFAOYSA-N
SMILES: CCN/C(NCC)=C(C(=O)OCC)/N(=O)=O

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008579 Edit

Molecule Structure InChIKey: PMLUCNIEPSUOJW-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN/C(NCC)=C(C(=O)OCC)/N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008579
FYIcenter.com

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   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
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   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
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008579-3D
FYIcenter.com

 33 32  0     0  0  0  0  0  0999 V2000
    2.5861    0.0039   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    1.8554   -0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -2.3942   -0.4694 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.7527    1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    1.4146   -0.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -0.8986    0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -1.5561    0.4297 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.1133   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    2.1443    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -1.0446   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -0.2183    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    3.4179    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -2.3920   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.6806   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.7599   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -0.1334   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.9867   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.7132    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.3884   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.5533    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -0.9569    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -0.2650   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    3.1947    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    4.0650    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    3.9766    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -2.4960   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -3.2111   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107   -2.5078   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    1.1308   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.6085    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -0.5270    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -0.9968   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123    0.4137   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1006👍, 0💬