Molecule FYI-1008947

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A

Molecule Summary:

ID: FYI-1008947
Names:
InChIKey: IBHOWDPRDYMIMO-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(N)=S

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

Molecule ID: FYI-1008947 Edit

Molecule Structure InChIKey: IBHOWDPRDYMIMO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)CC(N)=S

Download SDF Download SVG Structure in 2D SDF:

FYI-1008947
FYIcenter.com

  9  8  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008947-3D
FYIcenter.com

 18 17  0     0  0  0  0  0  0999 V2000
    3.0572   -1.0782    0.7179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.2611    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -0.8678   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    1.0861   -0.7826 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    0.5260    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -0.2725   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.1235   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    0.2445    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    0.2244    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.1950    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    1.6107    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.0430   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -1.3668   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -0.1448   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.0478    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    1.3388    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.9634   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    1.8720   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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
  8 16  1  0  0  0  0
M  END
$$$$

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2024-05-29, 148👍, 0💬