Livestock Metabolome Database: Showing structure for LMDB00137 (3-Amino-2-piperidone)

5200225
  -OEChem-09232116213D

18 18  0     1  0  0  0  0  0999 V2000
    1.7550    1.3516    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    1.3901   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.3836   -0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.4300   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -0.7596    0.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8678   -0.6571    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    0.7498   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    0.7389    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -2.4660    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -1.4642   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -0.8847    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -1.1539   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.6245    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.7375   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    1.3856    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    2.3956   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -2.3850   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.0183    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5200225

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
16 0.37
17 0.36
18 0.36
2 -0.73
3 -0.99
5 0.33
7 0.3
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
004F596100000002

> <PUBCHEM_MMFF94_ENERGY>
6.4452

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17979913044731695471
20096714 4 18410009935860579355
21040471 1 18338232777343488353
23552423 10 18260269663455895582
24536 1 18338781369300211041
29004967 10 18116721905073826923

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
2.35
1.74
0.63
0.08
0.02
0.01
-0.02
-0.04
-0.32
-0.09
0.05
0.05
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.985

> <PUBCHEM_SHAPE_VOLUME>
88.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00137 (3-Amino-2-piperidone)

Structure for LMDB00137 (3-Amino-2-piperidone)