Molecule FYI-1001193

A

Molecule Summary:

ID: FYI-1001193
SMILES: c1ccccc1CCCONc2ccn(c(n2)=O)[C@H](O3)[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

Received at FYIcenter.com on: 2022-03-02

Molecule ID: FYI-1001193 Edit

Molecule Structure SMILES String: c1ccccc1CCCONc2ccn(c(n2)=O)[C@H](O3)[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001193
FYIcenter.com

 39 41  0  0  1  0  0  0  0  0999 V2000
   18.4193   10.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8116   10.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3810   12.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581   13.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1658   13.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5963   11.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2040   11.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6346   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2422   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6728    8.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    8.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7110    7.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    6.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    4.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645    5.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    6.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1498    0.0264    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3388    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.5512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3388    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.1264    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5124    4.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  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
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 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 17 12  2  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  1  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 24  1  6  0  0  0
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 25 20  1  0  0  0  0
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 27 26  1  0  0  0  0
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 35 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 36  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001193-3D
FYIcenter.com

 61 63  0  0  1  0  0  0  0  0999 V2000
    1.5994   -0.1611   -3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -1.1577   -3.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2125    1.3789   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    1.1202   -3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    2.2458   -2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    1.8434   -2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    3.0539   -1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    2.6048   -1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    3.7195   -1.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887    3.4093   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724    4.1020   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9345    3.6859   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303    2.7095   -1.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    2.2870   -2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821    2.5756   -2.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702    1.7676   -3.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7800    2.4387   -1.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0911    1.3711   -2.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4943    2.0979   -0.0794 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0660    3.2547    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6039    1.1559   -0.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6862    2.0050   -1.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9395    0.3893   -1.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1444   -0.8224   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6435   -1.5321   -2.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0367   -4.4445   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6787   -5.7772   -2.2410 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.6657   -6.0676   -1.0378 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3066   -6.4953   -2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206   -7.1099   -3.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507   -7.4963   -4.4415 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1346   -6.5736   -5.3378 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7458   -8.9823   -4.3095 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2932   -7.8422   -5.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -0.4118   -3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -2.1444   -4.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1971    0.5973   -3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6383    2.9719   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8015   -1.4877   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 40  1  0  0  0  0
  2  3  2  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 45  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
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 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
M  END
$$$$

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2022-04-21, 429👍, 0💬