ContaminantDB: Showing structure for CHEM044368: 1-methylpyridinium

13597
  -OEChem-09282123163D

15 15  0     0  0  0  0  0  0999 V2000
   -0.9888    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2874    1.1902    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    2.0962   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -2.0962   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -0.8908    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.8908    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.0001   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    2.1472   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -2.1472   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    0.0001   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  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
  7 15  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
13597

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.21
13 0.15
14 0.15
15 0.15
2 0.21
3 0.21
4 0.49
5 -0.15
6 -0.15
7 -0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000351D00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9701

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18413385423567474231
20096714 4 18339361984343363946
21040471 1 18194402414308252000
23552423 10 17829060805484228262
29004967 10 18334018276286016465

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.46
1.45
0.6
1.17
0
0
0
0
-0.33
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
279.01

> <PUBCHEM_SHAPE_VOLUME>
82.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044368: 1-methylpyridinium

Structure for CHEM044368: 1-methylpyridinium