Molecule FYI-1008875

A

Molecule Summary:

ID: FYI-1008875
Names:
InChIKey: XKLDLVJCIVZXKF-UHFFFAOYSA-N
SMILES: CC(Cl)C(=O)C(C#N)=c2[nH]c1ccccc1[nH]2

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

Molecule ID: FYI-1008875 Edit

Molecule Structure InChIKey: XKLDLVJCIVZXKF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(Cl)C(=O)C(C#N)=c2[nH]c1ccccc1[nH]2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008875
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.5792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    3.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    3.7563    0.0000 N   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  2  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  3  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008875-3D
FYIcenter.com

 27 28  0     1  0  0  0  0  0999 V2000
   -4.0528    2.1338   -0.9495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    1.6069    0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.9170    0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.3183   -0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -3.0064   -0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.7325    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -0.6630   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.3423    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -0.5790    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.6467    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.1633   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    0.5955    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.4934   -0.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3483    1.1456   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -0.2396   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -0.0435    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.9161   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.7901    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -2.3077   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    2.7109    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -2.2255   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.1198   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    1.8339    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -0.5925   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -0.0701    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.5735    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -1.0604    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
$$$$

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2024-06-03, 170👍, 0💬