Molecule FYI-1007601

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A

Molecule Summary:

ID: FYI-1007601
Names:
InChIKey: YIUMFTDQVWGZTB-UHFFFAOYSA-N
SMILES: C=c2c(=O)c1cc(C)ccc1c2=C(C#N)C#N

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

Molecule ID: FYI-1007601 Edit

Molecule Structure InChIKey: YIUMFTDQVWGZTB-UHFFFAOYSA-N

Molecule Structure SMILES String: C=c2c(=O)c1cc(C)ccc1c2=C(C#N)C#N

Download SDF Download SVG Structure in 2D SDF:

FYI-1007601
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.8329    6.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    6.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    5.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    3.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    3.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    3.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    2.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    5.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    6.4737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    7.4900    0.0000 H   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  1  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  3  0  0  0  0
 16 13  1  0  0  0  0
 17 16  3  0  0  0  0
 18  4  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007601-3D
FYIcenter.com

 25 26  0     0  0  0  0  0  0999 V2000
    0.8178    3.1852   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.2150    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -3.2951   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.3262   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.8243   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    0.0958    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    1.5520   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    2.0381   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    0.7683   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -0.4953    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -1.5798    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -1.6580    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.7397    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -0.6163    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    2.3930    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.2129    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -2.1483   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    1.6732   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -2.5291    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -2.6375   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.7299   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -1.4816    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.2671    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    3.4641    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    2.1622    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  3  0  0  0  0
  3 17  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
$$$$

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2024-03-17, 159👍, 0💬