Molecule FYI-1002250

A

Molecule Summary:

ID: FYI-1002250
Names:
InChIKey: ZLCZNEYXYCUPKY-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C3CCC4C2CCC1=CC(=O)CCC1C2CC(O)C34

Received at FYIcenter.com on: 2023-02-11

Molecule ID: FYI-1002250 Edit

Molecule Structure InChIKey: ZLCZNEYXYCUPKY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(CCC(=O)O)C3CCC4C2CCC1=CC(=O)CCC1C2CC(O)C34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002250
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0539    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3600    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6031    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0989    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7927    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    7.8650    0.0000 O   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
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 18 17  1  0  0  0  0
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 25 24  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002250-3D
FYIcenter.com

 58 61  0  0  1  0  0  0  0  0999 V2000
    3.0682   -0.5963    2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -0.1405    0.7137 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7273    0.3213    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    1.3766    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    1.6528    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    1.1248   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3529    0.8752    0.4228 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5989    0.0232    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388   -0.6205   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.3411   -1.6382 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3158   -0.0612   -2.4456 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4687   -1.3706   -3.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -1.7965   -3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.7476   -4.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -1.1391   -5.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.1754   -6.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.5321   -7.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    1.2916   -6.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    1.6374   -5.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    0.7007   -4.1795 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8542    1.0784   -3.3967 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5792    2.3849   -2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2507    3.7757   -0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0867   -0.5839    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.6520   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    2.3075    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    1.0239    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9399    1.7992    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2956    1.5710   -6.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0539    1.9438   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 35  1  0  0  0  0
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 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
$$$$

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2023-03-07, 2913👍, 0💬