Molecule FYI-1006505

A

Molecule Summary:

ID: FYI-1006505
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-1006505 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-1006505
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
    2.9294    6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.8387    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 18 17  1  0  0  0  0
 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
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 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-1006505-3D
FYIcenter.com

 61 61  0  0  1  0  0  0  0  0999 V2000
    1.1060    0.9266    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.0860    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    0.6946   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -0.1873    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    0.7156    2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    2.2031    2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    2.7283    2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    2.1726    1.3283 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6649    2.5564    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    2.7464    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    2.1598    0.6698 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1710    2.4012   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374    2.7948    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666    2.5552    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590    1.4445    2.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1385    3.5093    2.7927 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.0285    3.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.3659    4.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    1.6394    5.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    1.9712    6.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    1.0213    7.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    1.3201    8.9814 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -0.2379    7.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
$$$$

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2024-01-10, 2020👍, 0💬