Molecule FYI-1005942

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A

Molecule Summary:

ID: FYI-1005942
Names:
InChIKey: KCROXMKUVBDUMP-UHFFFAOYSA-N
SMILES: O=C(O)CCC(=O)OCCCCO

Received at FYIcenter.com on: 2023-11-22

Molecule ID: FYI-1005942 Edit

Molecule Structure InChIKey: KCROXMKUVBDUMP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCC(=O)OCCCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1005942
FYIcenter.com

 13 12  0  0  0  0  0  0  0  0999 V2000
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005942-3D
FYIcenter.com

 27 26  0     0  0  0  0  0  0999 V2000
   -0.4208   -0.1686   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5395   -0.1213    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    1.8413   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    0.2371    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -1.6447   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -0.4823   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.1980    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    0.5322   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007   -0.8169    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.2723   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.5043    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    0.6185   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.4253    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -1.1137   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.1587    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.8507    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8542   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.1458    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    1.1820   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828   -1.4698   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -1.4408    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -0.8503   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -0.9707    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    1.1057    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    1.1744   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.4051   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618   -0.3770    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
$$$$

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2023-11-25, 1629👍, 0💬