Molecule FYI-1005766

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A

Molecule Summary:

ID: FYI-1005766
Names:
InChIKey: AWGPJFBOFKWELL-UHFFFAOYSA-N
SMILES: O=C=Nc2ccc(Cc1cccc(N=C=O)c1)cc2

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

Molecule ID: FYI-1005766 Edit

Molecule Structure InChIKey: AWGPJFBOFKWELL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C=Nc2ccc(Cc1cccc(N=C=O)c1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005766
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   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
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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
    6.0623    3.5000    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  2  0  0  0  0
  5  1  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  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  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  2  0  0  0  0
 17 13  2  0  0  0  0
 18 17  1  0  0  0  0
 18 10  2  0  0  0  0
 19  8  1  0  0  0  0
 19  1  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005766-3D
FYIcenter.com

 29 30  0     0  0  0  0  0  0999 V2000
    3.2109   -3.3453   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -2.3742    1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -1.2104   -0.6284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -0.5758   -0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.0009   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.3984   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    1.3240   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.3773   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    1.7601    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    0.2552   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    1.8840    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -0.1772   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.1275    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.3772   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.3296    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.0589   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.2991    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -2.2789   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -1.4760    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    1.9921   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    3.0700   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    0.0094   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    2.5925    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.0942   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    2.6865    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    1.4775    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -1.2075   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    1.7007    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526   -0.1236    1.7715 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 12  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  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 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
$$$$

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2023-11-18, 1682👍, 0💬