Molecule FYI-1004306

A

Molecule Summary:

ID: FYI-1004306
Names:
InChIKey: WXRULVRFRCOVPH-UHFFFAOYSA-N
SMILES: N/C(=N\\OC(=O)Nc1cccc(Cl)c1)c2ccno2

Received at FYIcenter.com on: 2023-08-29

Molecule ID: FYI-1004306 Edit

Molecule Structure InChIKey: WXRULVRFRCOVPH-UHFFFAOYSA-N

Molecule Structure SMILES String: N/C(=N\OC(=O)Nc1cccc(Cl)c1)c2ccno2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004306
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 Cl  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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    1.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    2.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004306-3D
FYIcenter.com

 28 29  0     0  0  0  0  0  0999 V2000
   -6.6137   -1.5963    0.0033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -0.8515    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.6762   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    1.4137   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.5354   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    0.0604   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -2.1147   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.0288    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.0624   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.3108   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -0.4873    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    1.7849   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    0.8860    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -0.0567    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -0.7350   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    1.2407    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    0.1935   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    1.2159    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -2.0324    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    2.0668   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    2.8540   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -1.5471   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597    1.2700    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    2.0983    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    2.0466    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -2.7125   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -2.5672   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  2  3  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
$$$$

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2023-09-07, 2348👍, 0💬