Livestock Metabolome Database: Showing structure for LMDB00839 (2,2,2-Trifluoro-N-methylacetamide)

69948
  -OEChem-10111910563D

12 11  0     0  0  0  0  0  0999 V2000
   -0.9984    1.4782   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -0.2896    1.0889 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -0.2876   -1.0903 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.6093   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    0.6133    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -0.4060    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.1213    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.3797   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    1.5779    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.6879    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.8781    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.8213   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  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
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69948

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.34
2 -0.34
3 -0.34
4 -0.57
5 -0.73
6 0.57
7 1.08
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001113C00000001

> <PUBCHEM_MMFF94_ENERGY>
4.172

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338240478451854740
20096714 4 18341333271369102856
21040471 1 18410856568667580546
24536 1 17968662613985738252
29004967 10 18334306382771327459
5084963 1 18060131081079880544

> <PUBCHEM_SHAPE_MULTIPOLES>
131.96
2.85
1.16
0.78
1.72
0.12
0
-0.46
0
0.01
0
-0.38
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
251.866

> <PUBCHEM_SHAPE_VOLUME>
82

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00839 (2,2,2-Trifluoro-N-methylacetamide)

Structure for LMDB00839 (2,2,2-Trifluoro-N-methylacetamide)