Molecule FYI-1006504

A

Molecule Summary:

ID: FYI-1006504
Names:
InChIKey: BMZNJXNZRBHZHX-STYNFMPRSA-M
SMILES: CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c1ccc(F)cc1)cn2C(C)C.[Na+]

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006504 Edit

Molecule Structure InChIKey: BMZNJXNZRBHZHX-STYNFMPRSA-M

Molecule Structure SMILES String: CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c1ccc(F)cc1)cn2C(C)C.[Na+]

Download SDF Download SVG Structure in 2D SDF:

FYI-1006504
FYIcenter.com

 30 30  0  0  1  0  0  0  0  0999 V2000
   14.0977    8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617    7.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    8.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2641    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    5.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    7.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605    5.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    6.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    4.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    4.0743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0380    4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1761    3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278    2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7005    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4372    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9160    5.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2618    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688    5.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6005    7.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0743    0.0000 Na  0  3  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  2  1  0  0  0  0
  5  4  2  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
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
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 25 17  2  0  0  0  0
 26 25  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006504-3D
FYIcenter.com

 61 61  0  0  1  0  0  0  0  0999 V2000
    1.5681    1.0221    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    0.0287   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    0.7148   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.6863    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.1527    2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    1.2927    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167    1.5390    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    1.1366    1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2346    1.9087    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.4342    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082    0.9592    1.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7505    1.5959    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7883    0.6538    3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929   -0.4866    3.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.3484    3.8195 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.0790   -0.1951    6.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4993   -1.4832    8.8638 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2024-01-10, 1841👍, 0💬