Cannabis Compound Database: Showing structure for CDB005959 (2,4-Dimethylimidazole)

70259
  -OEChem-10041922433D

15 15  0     0  0  0  0  0  0999 V2000
    0.0341   -0.9021   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    1.1707    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -0.0810   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -0.1057   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.1930   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.5930    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -0.6819    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.9137   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.1267    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -1.2066   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    0.2273    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -1.2060    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -1.3022   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -1.3003    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.1094   -0.0004 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  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70259

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.03
2 -0.57
3 -0.33
4 0.01
5 0.08
6 0.18
7 0.18
8 0.27
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 1 2 4 cation
5 1 2 3 4 5 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>
2

> <PUBCHEM_CONFORMER_ID>
0001127300000001

> <PUBCHEM_MMFF94_ENERGY>
2.0362

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18412266107961553966
21040471 1 17906453581852760133
23552423 10 18044102258915719814
29004967 10 18410294739268158979
5460574 1 9223232948844995138

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.96
1.19
0.59
0.02
0.29
0
-1.06
0
-0.02
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.002

> <PUBCHEM_SHAPE_VOLUME>
81.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005959 (2,4-Dimethylimidazole)

Structure for CDB005959 (2,4-Dimethylimidazole)