Molecule FYI-1004290

A

Molecule Summary:

ID: FYI-1004290
Names:
InChIKey: ATGGJTSBLSWCFV-JECWYVHBSA-N
SMILES: C[C@@H](Br)C(=O)NC1CCC(C(F)(F)F)CC1

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004290 Edit

Molecule Structure InChIKey: ATGGJTSBLSWCFV-JECWYVHBSA-N

Molecule Structure SMILES String: C[C@@H](Br)C(=O)NC1CCC(C(F)(F)F)CC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004290
FYIcenter.com

 16 16  0  0  1  0  0  0  0  0999 V2000
    9.6996    3.3124    0.0000 C   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
    8.4871    5.4124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  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 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004290-3D
FYIcenter.com

 31 31  0  0  1  0  0  0  0  0999 V2000
    1.5892    1.2997   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.6038   -0.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5569   -0.1346    1.2812 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -0.5482   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.8457   -2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -1.1700   -1.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308   -2.2450   -1.9890 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3753   -3.6076   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -4.7106   -2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -4.7777   -2.5874 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8310   -5.8674   -3.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -6.5221   -4.1225 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801   -5.3714   -4.5738 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -6.7904   -2.9231 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -3.4034   -2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631   -2.2873   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.1362   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.6119   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    1.6951   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    1.3148   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -1.0814   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -2.0419   -3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -3.5866   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -3.8359   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -4.5301   -3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -5.6735   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547   -5.0445   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -3.1540   -3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -3.4430   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -1.3240   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -2.4315   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$

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2023-09-07, 2328👍, 0💬