Molecule FYI-1004761

A

Molecule Summary:

ID: FYI-1004761
Names:
InChIKey: HXEHCCYOTHDPPI-NBHSMZAVSA-N
SMILES: C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]3C(=O)N(C)N=Cc2ccccc23

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004761 Edit

Molecule Structure InChIKey: HXEHCCYOTHDPPI-NBHSMZAVSA-N

Molecule Structure SMILES String: C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]3C(=O)N(C)N=Cc2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004761
FYIcenter.com

 31 33  0  0  1  0  0  0  0  0999 V2000
    6.0622    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9088    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2203    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    5.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6212    5.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2917    5.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    4.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    6.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.3058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4058    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  6  0  0  0
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  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
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 12  7  1  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
  2 19  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
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 25 24  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
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 25  1  0  0  0  0
 22 31  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004761-3D
FYIcenter.com

 51 53  0     1  0  0  0  0  0999 V2000
   -1.5561   -3.7562    1.5091 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -2.2842   -2.9923 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    0.5807   -2.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    3.1116    1.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    0.2088   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    2.4160   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.6179   -0.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    1.8250    0.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    0.5082   -1.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.5980   -0.9789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    1.0959   -0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4419   -0.5346    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    2.5959    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.7403    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    4.0760    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -1.5844    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    0.3034    0.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5524    0.1314    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    1.6255   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.8072    2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -2.2249    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0  0  0  0
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 10 21  2  0  0  0  0
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 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 1808👍, 0💬