Molecule FYI-1003266

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A

Molecule Summary:

ID: FYI-1003266
Names:
InChIKey: MDQJAHQTCLZMGL-UHFFFAOYSA-N
SMILES: COc1ccccc1c3cnc(c2cccc(OC)c2OC)o3

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

Molecule ID: FYI-1003266 Edit

Molecule Structure InChIKey: MDQJAHQTCLZMGL-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3cnc(c2cccc(OC)c2OC)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003266
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.8271    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    7.1103    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
    1.6226    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    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
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    7.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803    0.4390    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
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003266-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
   -0.4737    0.5458   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -1.7846    0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504   -0.5858    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -1.6687   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.5253   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    0.3041   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -0.2915   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -0.2478   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    0.3774    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.4550   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.6618   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.1432    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -0.3492   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.5035   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    1.7262    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    2.2601   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    1.5008   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565    0.2730    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    2.3484    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897    1.6218    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -2.1336    1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    0.1042    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994   -2.3218   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    2.2783   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -2.3980   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    2.3265    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    3.3169   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    2.0327   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -0.2230    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    3.3987    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2393    2.1076    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -3.2174    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -1.6506    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -1.8557    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.6268    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    0.8860    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    0.4859   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378   -1.8918   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918   -2.3500    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -3.3615   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  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 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 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
M  END
$$$$

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2023-06-12, 2727👍, 0💬