Molecule FYI-1003183

A

Molecule Summary:

ID: FYI-1003183
Names:
InChIKey: DMOWMLJBAQLHFV-UHFFFAOYSA-N
SMILES: O=C(C1CC2CCC(C1)O2)S36(=O)COC5C(C3)C4=C(OCO4)C5C6

Received at FYIcenter.com on: 2023-05-19

Molecule ID: FYI-1003183 Edit

Molecule Structure InChIKey: DMOWMLJBAQLHFV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(C1CC2CCC(C1)O2)S36(=O)COC5C(C3)C4=C(OCO4)C5C6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003183
FYIcenter.com

 24 29  0  0  0  0  0  0  0  0999 V2000
    3.6943    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    0.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8062    3.0605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    2.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5957    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  2  0  0  0  0
 15  4  1  0  0  0  0
 16 15  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
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 22 21  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003183-3D
FYIcenter.com

 46 51  0  0  1  0  0  0  0  0999 V2000
    1.9968    0.7493   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    0.0625    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.8024   -0.0701 C   0  0  3  0  0  0  0  0  0  0  0  0
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   -2.1022   -0.9456   -0.2774 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9491   -1.1538    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -2.0284    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -2.6615    0.7098 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3309   -2.0875    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -2.2694   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    0.1391    1.6184 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.1266    1.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    1.6797    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    1.5094    1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    0.2086    1.6419 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1480   -0.8335    0.5889 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6130   -0.9880    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.9993    1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -1.8287    2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -2.8295    3.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -3.6901    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717   -3.1164    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -0.4173    2.9964 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5971   -0.1586    3.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -1.1896   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1189   -0.9606    3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
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  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
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 11 24  1  0  0  0  0
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 15 23  1  0  0  0  0
 15 38  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
$$$$

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2023-06-12, 3958👍, 0💬