Molecule FYI-1003283

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A

Molecule Summary:

ID: FYI-1003283
Names:
InChIKey: HBBBWUIMPDZMCL-UHFFFAOYSA-N
SMILES: COc3cccc(c2cnc(c1cccc(OC)c1)o2)c3

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

Molecule ID: FYI-1003283 Edit

Molecule Structure InChIKey: HBBBWUIMPDZMCL-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2cnc(c1cccc(OC)c1)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003283
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4505    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9191    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8808    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7038    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    8.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7545    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
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003283-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
    0.0029   -0.2076   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    0.9262    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    1.9216   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.0013    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.6278   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.0085   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    0.6425   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    0.7866    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.7849   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    1.9186   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.3897    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.3832   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    0.1810    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -1.9953    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -1.2100    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -1.9986   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.2222   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1586    0.2608   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    0.2309    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.8726    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    1.8714   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -2.0334    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    2.8412   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -2.0230   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -3.0786    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286   -1.7458    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -3.0824   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -1.7653    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9446    1.0231   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.3350   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2918   -0.3346    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353    0.9870    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701   -0.3661    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   -0.3654   -0.9065 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 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  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  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  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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2023-06-12, 538👍, 0💬