Cannabis Compound Database: Showing structure for CDB006004 (1,2-Dimethylpyrazine)

89089115
  -OEChem-12282222153D

16 16  0     0  0  0  0  0  0999 V2000
   -0.6530   -0.6806   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.4576    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    0.7438   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -1.3233    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.4300   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   -0.6582    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -1.0377    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -2.4159   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.0367   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.4519   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    2.6929    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    1.4515    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -2.5094    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    2.3290    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89089115

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
15 0.15
16 0.15
2 -0.47
3 -0.04
4 0.37
5 0.14
6 0.01
7 0.02
8 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 acceptor
6 1 2 3 6 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>
054F645B00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5158

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17908422802856830935
20096714 4 18194402190959357648
21040471 1 18194682562129583652
23552423 10 18260836964438151542
29004967 10 18046630276370512643

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.39
1.86
0.6
0.19
0.04
0
-0.03
0
0.66
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.856

> <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 CDB006004 (1,2-Dimethylpyrazine)

Structure for CDB006004 (1,2-Dimethylpyrazine)