Molecule FYI-1013769

A

Molecule Summary:

ID: FYI-1013769
Names:
InChIKey: QJFKWRXYOROCOP-HJYWQETNSA-M
SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)C(Oc2ccccc2)c3ccc(F)cc3)C(O)S(=O)(=O)[O-]

Received at FYIcenter.com on: 2025-01-24

Molecule ID: FYI-1013769 Edit

Molecule Structure InChIKey: QJFKWRXYOROCOP-HJYWQETNSA-M

Molecule Structure SMILES String: O=C1NCC[C@H]1C[C@H](NC(=O)C(Oc2ccccc2)c3ccc(F)cc3)C(O)S(=O)(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1013769
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9785    7.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   10.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    9.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055   10.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 16 20  2  0  0  0  0
 15 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 22  1  1  0  0  0
 25 26  2  0  0  0  0
  9 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013769-3D
FYIcenter.com

 54 56  0  0  1  0  0  0  0  0999 V2000
   -1.7931    6.2340    0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    5.4443    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    5.4279   -0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    4.3625   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    4.0444    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.3248    1.5302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2385    3.0945    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    3.2563    1.9498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0671    1.9972    1.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    1.7586    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.4484   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.5258    0.4825 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8312   -0.6572    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.5102    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -2.2755    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.1558    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -3.2932    2.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.5832    3.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -1.7039    2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.6533   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.4637    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    0.5306   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    0.7859   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    0.8512   -2.9485 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    0.9661   -2.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.8901   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    3.5619    3.4707 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4182    2.4326    4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    3.9409    4.0683 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6645    4.2854    5.4741 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -1.4277   -3.9547    3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7383   -1.2024    2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5576    1.1686   -3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 39  1  0  0  0  0
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  9 42  1  0  0  0  0
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 17 18  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1152👍, 0💬