Molecule FYI-1008583

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A

Molecule Summary:

ID: FYI-1008583
Names:
InChIKey: PFSPQKAWGZRGCG-UHFFFAOYSA-N
SMILES: Cc2ccnc(NC(=O)C1(C)CC1(Cl)Cl)c2

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

Molecule ID: FYI-1008583 Edit

Molecule Structure InChIKey: PFSPQKAWGZRGCG-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ccnc(NC(=O)C1(C)CC1(Cl)Cl)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008583
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6746    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    2.4248    0.0000 C   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  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  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  2  0  0  0  0
 16  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008583-3D
FYIcenter.com

 28 29  0     1  0  0  0  0  0999 V2000
   -5.0324   -0.2253   -0.1434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.7627    1.3027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -1.3457   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.7902   -0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.6826    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.4209   -0.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3606   -0.2745    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    0.9997    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    1.1739   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -0.1648   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.6181    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.6434   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.8241   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.2472    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    1.4688    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -2.1607   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.9480    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    1.9039    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    1.7867   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    0.4778   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.8557   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    1.7355    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.5117   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    0.1440    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    2.3359    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -2.8724    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -2.5388   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -2.1176   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 178👍, 0💬