Molecule FYI-1004903

A

Molecule Summary:

ID: FYI-1004903
Names:
InChIKey: XUCIJNAGGSZNQT-UHFFFAOYSA-N
SMILES: N#CC(OC2OC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O)c3ccccc3

Received at FYIcenter.com on: 2023-09-28

Molecule ID: FYI-1004903 Edit

Molecule Structure InChIKey: XUCIJNAGGSZNQT-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC(OC2OC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O)c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004903
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   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  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  3  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 25  8  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 31  3  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004903-3D
FYIcenter.com

 59 61  0  0  1  0  0  0  0  0999 V2000
    4.7016    2.0574    2.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.9896    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    2.0371    0.0888 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2524    0.9772   -0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    0.9756   -2.1055 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3102   -0.1996   -2.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494   -0.2629   -2.8555 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1634   -1.5405   -3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520   -2.7194   -2.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -3.9129   -3.6442 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6294   -4.0193   -4.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -4.1397   -5.1044 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8198   -4.2392   -6.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -3.0664   -7.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -5.3893   -4.3485 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2793   -6.5843   -4.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -5.3107   -2.8850 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7584   -6.4897   -2.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -5.1503   -2.8180 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1648   -5.0633   -1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763    0.9880   -3.5898 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8292    0.9959   -4.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    2.2712   -2.9333 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1623    3.4292   -3.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191    2.2327   -2.8926 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6608    3.4364   -2.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    2.0678    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    3.2846   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    3.2896   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    2.0843   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.8741   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    0.8653   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    2.9854   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    0.8720   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -0.3189   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -1.5940   -3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -1.5134   -4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -3.8822   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -3.2339   -4.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -4.3832   -6.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -5.0771   -7.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.3018   -6.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -5.4982   -4.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -6.3633   -5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -4.4676   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -7.2480   -2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -6.0424   -3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -4.5578   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    0.9993   -3.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    0.5850   -4.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    2.3814   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    3.2356   -4.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    2.1619   -3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.9916   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    4.2374    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    4.2326   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.0894   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.0678   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.0892    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1041👍, 0💬