Molecule FYI-1003447

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A

Molecule Summary:

ID: FYI-1003447
Names:
InChIKey: WXNXCEHXYPACJF-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC(C)C)C(=O)O

Received at FYIcenter.com on: 2023-06-19

Molecule ID: FYI-1003447 Edit

Molecule Structure InChIKey: WXNXCEHXYPACJF-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003447
FYIcenter.com

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2147    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    1.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    1.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    3.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    7.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    6.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    5.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    2.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250    4.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    4.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746    6.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    7.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    8.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    7.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746    2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    0.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 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
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003447-3D
FYIcenter.com

 27 26  0     1  0  0  0  0  0999 V2000
    2.3343    0.9871    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    2.6600   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -1.6256   -1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.6749    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.4874    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.2970    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    0.6453   -0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6884    0.1538   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.8006    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.5426    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.7026   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -2.9694    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.1276    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5518    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.2593   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    0.5186   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.0590   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -0.5527   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.3013   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -1.6238    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -0.6391    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.1452    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.8133    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -3.8249   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -2.9157    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.1125    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.5874    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 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
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-01, 1839👍, 0💬