ContaminantDB: Showing structure for CHEM005455: 2,3-DIMETHYLPYRAZINE

22201
  -OEChem-09042105023D

16 16  0     0  0  0  0  0  0999 V2000
    0.6036    1.4024    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -1.4022   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    0.6887   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -0.6888   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.4659   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.4663    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    0.6890    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.6886   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    1.2423    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    2.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.2425   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -1.2433    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -1.2427   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -2.5428   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.2617    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.2611   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22201

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
15 0.15
16 0.15
2 -0.62
3 0.17
4 0.17
5 0.14
6 0.14
7 0.16
8 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 4 7 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>
000056B900000001

> <PUBCHEM_MMFF94_ENERGY>
19.525

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18336825282190268802
20096714 4 18266459806461546576
21040471 1 18266741272837896548
23552423 10 18260553320529252198
29004967 10 17974571608590754211

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.43
1.82
0.6
0.01
0
0
0
0
-0.61
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.294

> <PUBCHEM_SHAPE_VOLUME>
89.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005455: 2,3-DIMETHYLPYRAZINE

Structure for CHEM005455: 2,3-DIMETHYLPYRAZINE