Molecule FYI-1006945

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A

Molecule Summary:

ID: FYI-1006945
Names:
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(O)(CC(=O)O)CC(=O)O

Received at FYIcenter.com on: 2024-01-23

Molecule ID: FYI-1006945 Edit

Molecule Structure InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(O)(CC(=O)O)CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006945
FYIcenter.com

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8534 8466.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488 8466.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276 8466.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229 8466.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000 8466.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229 8468.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447 8468.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363 8468.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581 8466.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462 8466.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581 8468.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006945-3D
FYIcenter.com

 21 20  0     0  0  0  0  0  0999 V2000
    0.0587    1.0808   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.8157    0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.4077    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -0.8149   -1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.0369   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.7824    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.7132    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.5555    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.9348    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -0.3817   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -0.5726   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.6557    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.5635    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -1.3753   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -0.7891    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    2.0965    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.7501    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    2.8779    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    0.3260   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.5112    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -1.4499    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
$$$$

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2024-01-31, 1127👍, 0💬