Molecule FYI-1002614

A

Molecule Summary:

ID: FYI-1002614
Names:
InChIKey: BWBONKHPVHMQHE-UHFFFAOYSA-N
SMILES: CC(C)CCOc2ccc(NC(=S)Nc1ccc(OCCC(C)C)cc1)cc2

Received at FYIcenter.com on: 2023-04-13

Molecule ID: FYI-1002614 Edit

Molecule Structure InChIKey: BWBONKHPVHMQHE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CCOc2ccc(NC(=S)Nc1ccc(OCCC(C)C)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002614
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    1.4000    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
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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 27 10  1  0  0  0  0
 28 27  2  0  0  0  0
 28  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002614-3D
FYIcenter.com

 60 61  0     0  0  0  0  0  0999 V2000
    1.5600    2.3061    1.2935 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081    0.6910   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.6487    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    2.1598    0.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.2825    0.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5885   -2.0667   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -0.2802   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0263   -0.6725   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   -1.0816    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6669   -0.8784   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8458    1.2162   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5135   -0.5533    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5618   -1.4356    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.4250   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-04-17, 1253👍, 0💬