Molecule FYI-1013840

A

Molecule Summary:

ID: FYI-1013840
Names:
InChIKey: MXWALEWSWHIAOC-UHFFFAOYSA-M
SMILES: O=C(Cc1ccccc1Oc2ccc(F)cc2)NC(CC3CCNC3=O)C(O)S(=O)(=O)[O-]

Received at FYIcenter.com on: 2025-02-01

Molecule ID: FYI-1013840 Edit

Molecule Structure InChIKey: MXWALEWSWHIAOC-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C(Cc1ccccc1Oc2ccc(F)cc2)NC(CC3CCNC3=O)C(O)S(=O)(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1013840
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3400    7.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6400    8.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2706    8.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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 12 13  1  0  0  0  0
 16 17  2  0  0  0  0
  1 18  2  0  0  0  0
  4 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013840-3D
FYIcenter.com

 54 56  0  0  1  0  0  0  0  0999 V2000
    0.9281   -0.7405   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.5364   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.5441   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    0.0779   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.3915   -3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -0.7650   -4.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.6685   -5.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.2018   -4.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    0.1713   -3.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.7088   -2.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486    0.6959   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6921    1.9829   -3.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081    0.8013   -3.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7325    0.8496   -3.6479 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673   -0.4282   -3.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856   -0.4844   -3.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -1.2353    0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -2.1840    1.7132 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9152   -3.3919    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -4.2200    0.0451 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8204   -4.9285    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -6.3145   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5520   -1.1821    2.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  2  0  0  0  0
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 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, 1172👍, 0💬