Molecule FYI-1005126

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Molecule Summary:

ID: FYI-1005126
Names:
InChIKey: MTOMLCMBBDCTHK-UHFFFAOYSA-N
SMILES: COCc1nc(CCN)n[nH]1

Received at FYIcenter.com on: 2023-10-15

Molecule ID: FYI-1005126 Edit

Molecule Structure InChIKey: MTOMLCMBBDCTHK-UHFFFAOYSA-N

Molecule Structure SMILES String: COCc1nc(CCN)n[nH]1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005126
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9736    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1411    0.0000 C   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
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005126-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
    3.0042    0.6937    0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.2356   -0.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.4037    0.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.5572    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    1.1385    0.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -0.2690   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.5409   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812    0.8996    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.3362   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0569   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.0828    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -0.0507   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -1.1739   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.8102    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    0.6885    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.8255   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    0.7517   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -2.0517    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    1.9549    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    1.3668   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    1.5635    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.7999   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    0.2089    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
$$$$

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2023-10-27, 1671👍, 0💬