Molecule FYI-1005506

A

Molecule Summary:

ID: FYI-1005506
Names:
InChIKey: VSQQQLOSPVPRAZ-UHFFFAOYSA-N
SMILES: O=c2[nH]c(=O)n(C1CC(O)C(CO)O1)cc2C(F)(F)F

Received at FYIcenter.com on: 2023-10-31

Molecule ID: FYI-1005506 Edit

Molecule Structure InChIKey: VSQQQLOSPVPRAZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2[nH]c(=O)n(C1CC(O)C(CO)O1)cc2C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005506
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9125    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    6.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    7.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    8.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    4.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    3.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    0.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    8.6914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    7.8795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005506-3D
FYIcenter.com

 31 32  0     1  0  0  0  0  0999 V2000
   -3.3222    1.6656    1.4175 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    2.6601    0.4153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984    2.0150   -0.7328 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.1611   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -0.0609    2.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    2.3263   -1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -3.3219   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.7453   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -1.0331   -0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -2.0250   -0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -1.0680   -0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4031   -0.4854    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0970   -1.2178    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.6797   -0.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0882    1.2615   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.1877   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.2066   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    0.3580    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060   -0.8330   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.6819    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -1.8792   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -1.1326    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -2.2641    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.7426    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    1.4789    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.5177   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954    1.6511   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    1.0462    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    0.4683    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -2.8567   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    1.9672   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
$$$$

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2023-11-09, 1782👍, 0💬