ContaminantDB: Showing structure for CHEM005457: 2,4-DIMETHYLPYRIDINE

7936
  -OEChem-09042104243D

17 17  0     0  0  0  0  0  0999 V2000
    1.2530    1.0075    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.3031   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.3414    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    1.0864   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -1.0016    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -1.0977   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.6880    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.1234   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.6907   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -1.9520    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -0.3977    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.2017   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -0.4163    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -1.7293    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -1.7282   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    2.7689   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  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
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7936

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.15
17 0.15
2 -0.14
3 0.17
4 -0.15
5 -0.15
6 0.14
7 0.14
8 0.16
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001F0000000001

> <PUBCHEM_MMFF94_ENERGY>
17.8494

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340190930454142994
14128692 85 18411706499455759254
16714656 1 18122630448585775124
18185500 45 18197776815499190903
21040471 1 17113537576042429153
23552423 10 18188216381792057614
241688 4 18409166575924217961
2748010 2 18411132528473864085
29004967 10 18263646332442119467

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.9
1.67
0.61
0.12
0.5
0
-1.39
0
-0.05
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.394

> <PUBCHEM_SHAPE_VOLUME>
93.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005457: 2,4-DIMETHYLPYRIDINE

Structure for CHEM005457: 2,4-DIMETHYLPYRIDINE