Molecule FYI-1005767

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A

Molecule Summary:

ID: FYI-1005767
Names:
InChIKey: UPMLOUAZCHDJJD-UHFFFAOYSA-N
SMILES: O=C=Nc2ccc(Cc1ccc(N=C=O)cc1)cc2

Received at FYIcenter.com on: 2023-11-13

Molecule ID: FYI-1005767 Edit

Molecule Structure InChIKey: UPMLOUAZCHDJJD-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C=Nc2ccc(Cc1ccc(N=C=O)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005767
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 19  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005767-3D
FYIcenter.com

 29 30  0     0  0  0  0  0  0999 V2000
    4.3383   -3.0756    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -3.0749   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -0.7580   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -0.7572    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.5110   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    1.5244    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.1434   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    1.1437    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.1454    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    1.1458   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.3836   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    0.3841    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.3858    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    0.3864   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.0047   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.0054    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -1.9180    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -1.9172   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    3.0155    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    3.0155   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    1.4346   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    1.4330    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.4380    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.4365   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.0946   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    0.0951    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.0983    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.0990   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
$$$$

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2023-11-18, 2932👍, 0💬