Molecule FYI-1007603

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Molecule Summary:

ID: FYI-1007603
Names:
InChIKey: HRTOPSFVJZWQEK-UHFFFAOYSA-N
SMILES: C=c2c(=O)c1ccc(Cl)cc1c2=C(C#N)C#N

Received at FYIcenter.com on: 2024-03-05

Molecule ID: FYI-1007603 Edit

Molecule Structure InChIKey: HRTOPSFVJZWQEK-UHFFFAOYSA-N

Molecule Structure SMILES String: C=c2c(=O)c1ccc(Cl)cc1c2=C(C#N)C#N

Download SDF Download SVG Structure in 2D SDF:

FYI-1007603
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.7140    6.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    4.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    5.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    6.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    8.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    4.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    7.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    6.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  3  0  0  0  0
 15 12  1  0  0  0  0
 16 15  3  0  0  0  0
 17  3  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007603-3D
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3124    0.1726    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.1716    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    0.9154    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    2.1166    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429    0.2332    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.8525    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178    0.0367    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736   -1.3555    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766   -2.3549   -0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -1.9584   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -1.1602    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.4720    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -2.7093   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.9324   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -3.1431   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -3.9110   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -4.8950   -0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    1.2212    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.5250    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    1.9353    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099    0.4817    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -3.0401   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  3  0  0  0  0
 16 17  3  0  0  0  0
M  END
$$$$

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2024-03-17, 175👍, 0💬