Molecule FYI-1002757

A

Molecule Summary:

ID: FYI-1002757
Names:
InChIKey: ISXRJERNQHGFJY-UHFFFAOYSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C)C(CC(=O)O)CCC34

Received at FYIcenter.com on: 2023-04-20

Molecule ID: FYI-1002757 Edit

Molecule Structure InChIKey: ISXRJERNQHGFJY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC12CCC(=O)C=C1CCC3C2CCC4(C)C(CC(=O)O)CCC34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002757
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.0877    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7634    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3307    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 21  2  0  0  0  0
 24 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002757-3D
FYIcenter.com

 54 57  0  0  1  0  0  0  0  0999 V2000
    1.7192    0.2842    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.2554    1.0847 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5387   -0.8940    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.2971    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -2.5316    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -3.6445    2.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -1.3679    2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -0.1174    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    0.9821    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.9849    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    2.6346    1.5016 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7429    1.6338    0.4527 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7543    2.4116   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    3.8117   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    4.6893    0.0551 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7912    5.1630    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4654    7.2790   -1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    8.1786   -3.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    5.5679    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 30  1  0  0  0  0
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M  END
$$$$

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2023-04-25, 2186👍, 0💬