Molecule FYI-1006539

A

Molecule Summary:

ID: FYI-1006539
Names:
InChIKey: CRGKFUPZYOTDNE-UHFFFAOYSA-N
SMILES: CN2C(N(=O)=O)=C(NCc1ccc(C(F)(F)F)cc1)CC24OC(=O)c3ccccc34

Received at FYIcenter.com on: 2024-01-01

Molecule ID: FYI-1006539 Edit

Molecule Structure InChIKey: CRGKFUPZYOTDNE-UHFFFAOYSA-N

Molecule Structure SMILES String: CN2C(N(=O)=O)=C(NCc1ccc(C(F)(F)F)cc1)CC24OC(=O)c3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006539
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   14.1310    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9185    4.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    5.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    5.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    6.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    7.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    5.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9701    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9070    0.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2763    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7089    2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7722    3.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 14  1  0  0  0  0
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 24  4  1  0  0  0  0
 25  4  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 30  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006539-3D
FYIcenter.com

 46 49  0  0  1  0  0  0  0  0999 V2000
    1.7712    0.0955    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -0.9762    1.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198   -0.9684    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -2.2661    3.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -3.1687    2.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -2.2936    4.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -0.7688    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307   -0.9935    1.8667 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3526   -0.5648    2.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087   -0.0601    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    0.9934    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5512    1.4256    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8099    0.8286    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496    1.2529   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933    2.1961   -1.1623 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9945    1.7900    0.4488 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4661    0.2181   -0.9600 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9726   -0.1886    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8830   -0.6309    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -1.1053    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -1.7690    0.3372 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0601   -3.0662    0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -3.7180    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -4.5502    1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5934   -2.8724   -3.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -0.9846   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 36  1  0  0  0  0
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 29 46  1  0  0  0  0
M  END
$$$$

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2024-01-10, 2005👍, 0💬