Molecule FYI-1003671

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A

Molecule Summary:

ID: FYI-1003671
Names:
InChIKey: IAWQHJBMHBLBEN-UHFFFAOYSA-N
SMILES: O=CNc1nc(CCl)cs1

Received at FYIcenter.com on: 2023-07-17

Molecule ID: FYI-1003671 Edit

Molecule Structure InChIKey: IAWQHJBMHBLBEN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=CNc1nc(CCl)cs1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003671
FYIcenter.com

 10 10  0  0  0  0  0  0  0  0999 V2000
    8.0683    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.2911    0.0000 S   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003671-3D
FYIcenter.com

 15 15  0     0  0  0  0  0  0999 V2000
    3.0982    1.5162    0.8533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -2.1726    0.2377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    1.7116   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.3649   -0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -0.5767    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.1212   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -0.6278    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -1.4725   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.8248   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    0.5532    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -2.0655   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    1.6522   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.3336   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   -1.4612    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    0.2666    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2136👍, 0💬