Molecule FYI-1005509

A

Molecule Summary:

ID: FYI-1005509
Names:
InChIKey: AXGMUNPLTDCCLX-UYTYNIKBSA-N
SMILES: OC[C@H]4O[C@@H](c3ncc(c2ccc1ccccc1c2)[nH]3)[C@H](O)[C@@H](O)[C@@H]4O

Received at FYIcenter.com on: 2023-11-01

Molecule ID: FYI-1005509 Edit

Molecule Structure InChIKey: AXGMUNPLTDCCLX-UYTYNIKBSA-N

Molecule Structure SMILES String: OC[C@H]4O[C@@H](c3ncc(c2ccc1ccccc1c2)[nH]3)[C@H](O)[C@@H](O)[C@@H]4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005509
FYIcenter.com

 26 29  0  0  1  0  0  0  0  0999 V2000
    8.1473    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    5.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    3.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5398    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    8.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    9.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8556   10.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481   11.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0710   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    8.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    9.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    8.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  1  0  0  0
 16  4  2  0  0  0  0
 17 16  1  0  0  0  0
 17  2  2  0  0  0  0
 18  1  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  2  0  0  0  0
 26  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005509-3D
FYIcenter.com

 46 49  0     1  0  0  0  0  0999 V2000
    3.3037    0.8906   -0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -2.5357    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.4135    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0444    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932    3.4112   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    0.1015    0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.5065   -1.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -1.3501    0.6950 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841   -1.4765    0.1939 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4377   -0.1637    0.0461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5569   -0.1250    0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5930    1.1065    0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1821   -0.1871   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    2.2794   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -0.0431   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.4187   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.1775   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -0.5361   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.1031    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -0.3320   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    0.6092    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    1.3185    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960   -1.0413   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743    0.8133    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175   -0.8257   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4061    0.0998    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -1.2729    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -1.8718   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470   -0.3900   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    0.1781    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    1.3976    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    2.0645   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186    2.5204   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294   -2.6405   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -2.0711    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    0.2580    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    0.3615    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -0.6296   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    4.1439   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -1.2658   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.6830    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900    2.0486    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -1.7696   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6232    1.5318    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9212   -1.3809   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4352    0.2671    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 357👍, 0💬