Molecule FYI-1008581

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A

Molecule Summary:

ID: FYI-1008581
Names:
InChIKey: BLNDOUISRMYVEB-UHFFFAOYSA-N
SMILES: CNC(=O)c1cccnc1SC

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

Molecule ID: FYI-1008581 Edit

Molecule Structure InChIKey: BLNDOUISRMYVEB-UHFFFAOYSA-N

Molecule Structure SMILES String: CNC(=O)c1cccnc1SC

Download SDF Download SVG Structure in 2D SDF:

FYI-1008581
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008581-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
   -0.8562   -2.1415    0.0583 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -0.9191   -1.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.1903    0.6618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    0.1657    0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.4064   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -0.3544    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.7900   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.1670   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    2.3624   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    1.5141    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.2758    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -2.5711    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    2.4365   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    3.4384   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    0.7884    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    1.9104    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -1.1787    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.5028    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -0.5012   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -3.6598    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.2133   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -2.1576    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2024-06-03, 177👍, 0💬