Molecule FYI-1002086

A

Molecule Summary:

ID: FYI-1002086
Names:
InChIKey: WDPVISKEDQHBAH-UHFFFAOYSA-N
SMILES: C=CC(=O)OCCn1c(=O)n2CCOC(=O)C(=C)C(COC(=O)C=C)n(c1=O)c2=O

Received at FYIcenter.com on: 2023-01-26

Molecule ID: FYI-1002086 Edit

Molecule Structure InChIKey: WDPVISKEDQHBAH-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(=O)OCCn1c(=O)n2CCOC(=O)C(=C)C(COC(=O)C=C)n(c1=O)c2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002086
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
   12.7742    9.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833   10.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    9.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    7.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   10.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112    9.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   10.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    9.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   10.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   11.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    9.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    7.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    7.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6296    7.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    7.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    5.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    4.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    3.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237    2.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1757    3.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    5.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    6.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    8.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    9.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 15  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002086-3D
FYIcenter.com

 49 50  0  0  1  0  0  0  0  0999 V2000
    2.0644    5.0203   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    4.3415   -2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    3.2861   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    2.9677   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.7563   -2.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    1.8027   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    2.4640   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    3.0710   -1.8636 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0483    2.5066   -1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    1.3713   -1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0857    3.2995   -2.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1952    2.7438   -2.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9340    1.4768   -3.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895    1.8425   -5.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    2.5395   -5.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642    2.0010   -5.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860    4.0326   -5.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439    4.4414   -6.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    4.9224   -4.8949 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1067    6.4709   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1419   -6.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691    7.4684   -6.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    6.9798   -6.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5539    8.5316   -7.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    9.4994   -7.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267    4.4327   -3.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735    4.0738   -2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    4.6158   -3.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7689    4.5477   -2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4699    5.5390   -2.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    5.8095   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1467    4.5541   -3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2500    3.2479   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1456    2.8092   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7849    0.7953   -3.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4491    5.4674   -6.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9347    4.6963   -5.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1287    6.7118   -4.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    6.9636   -4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    8.5370   -8.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3922    9.6173   -7.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496   10.2417   -8.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 19 26  1  0  0  0  0
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 20 21  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
$$$$

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2023-02-19, 1520👍, 0💬