Cannabis Compound Database: Showing structure for CDB005675 (Dimethyltetrazine)

22112613
  -OEChem-12282221363D

14 14  0     0  0  0  0  0  0999 V2000
   -0.6178   -1.3392   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    1.3390    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.6378   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.6373    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -0.6769    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    0.6771   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.4798    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    1.4804   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -1.2666    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -2.5519    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -1.2683   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    1.2676   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    2.5523   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.2688    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22112613

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.31
2 -0.31
5 0.17
6 0.17
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 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>
0151696500000001

> <PUBCHEM_MMFF94_ENERGY>
20.1205

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17762905368267760238
18185500 45 17976260136291547466
20096714 4 18410857667751907945
21040471 1 18266458887322850880
23552423 10 18333735740637123326
29004967 10 18116441529545427507

> <PUBCHEM_SHAPE_MULTIPOLES>
144.71
2.26
1.8
0.57
0.1
0
0
0
0
-0.66
0
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.655

> <PUBCHEM_SHAPE_VOLUME>
83.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005675 (Dimethyltetrazine)

Structure for CDB005675 (Dimethyltetrazine)