Molecule FYI-1003146

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A

Molecule Summary:

ID: FYI-1003146
Names:
InChIKey: OFEWMDAXHLIXLJ-SSDOTTSWSA-M
SMILES: C[C@H](C(=O)[O-])C(=O)Sc1ccccc1

Received at FYIcenter.com on: 2023-05-14

Molecule ID: FYI-1003146 Edit

Molecule Structure InChIKey: OFEWMDAXHLIXLJ-SSDOTTSWSA-M

Molecule Structure SMILES String: C[C@H](C(=O)[O-])C(=O)Sc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003146
FYIcenter.com

 14 14  0  0  1  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003146-3D
FYIcenter.com

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.8889   -0.8140   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.8320   -1.3458 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5823   -1.3648    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.6810    1.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -2.4646    0.1167 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9918    0.5402   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    1.5852   -1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    0.5546   -1.5926 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    1.3827   -3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    2.7015   -3.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874    3.3448   -4.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    2.6768   -5.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.3659   -5.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    0.7231   -4.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.5044   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -0.1181   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.8089   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -1.4877   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    3.2373   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    4.3664   -4.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    3.1812   -6.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    0.8442   -6.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -0.2986   -4.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
$$$$

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2023-06-12, 770👍, 0💬