Molecule FYI-1003290

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A

Molecule Summary:

ID: FYI-1003290
Names:
InChIKey: HTEHXAWOVFXVGS-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccccc1OC)o2)c3

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003290 Edit

Molecule Structure InChIKey: HTEHXAWOVFXVGS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccccc1OC)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003290
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.8272    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8651    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003290-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
    0.3173   -0.4722   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    1.5752    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    2.1792   -0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -2.6377    0.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.4138   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.1668    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -0.9467    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.4223    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.9330    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.0448   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -2.4803    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    0.4026   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -1.8360    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.8625   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    1.6488    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.3289   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729   -1.3761    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    1.0179   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -0.0268   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    2.9516    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    2.5817   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -2.0923   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -3.3157    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    1.1220   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -2.8918    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    2.6957    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871   -0.8197   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -2.0694    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884    1.5742   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742    0.2625   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    3.2999    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.5610    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    3.0908    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    3.6586   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    2.4268    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    2.0988   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2023-06-19, 1469👍, 0💬