Molecule FYI-1003299

A

Molecule Summary:

ID: FYI-1003299
Names:
InChIKey: HWQPYGUXTNTUJK-UHFFFAOYSA-N
SMILES: CCCOc1ccccc1c3cnc(c2cccc(OC)c2OC)o3

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

Molecule ID: FYI-1003299 Edit

Molecule Structure InChIKey: HWQPYGUXTNTUJK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCOc1ccccc1c3cnc(c2cccc(OC)c2OC)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003299
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    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
    6.6502    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
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    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
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    4.2131    9.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   11.2788    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
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  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003299-3D
FYIcenter.com

 46 48  0     0  0  0  0  0  0999 V2000
    0.6531    0.4194   -0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.5148    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.4760    1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.1748    0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    2.2674    0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.7840   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    1.2477    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.5786   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    0.4364   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    1.1003   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -2.3776    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    0.6399    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.7193   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -2.8012    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    2.3675    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -1.0061   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -0.4216   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.0149   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.2918   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -0.0708   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -1.0764   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -0.8730   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.5542    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    0.8978    2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3712   -0.5331   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4942    3.2329    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -2.0641   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1277    2.0197   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -0.4035   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2066   -0.2647    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6499   -0.2231   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382   -1.6171    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 23  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1622👍, 0💬