Cannabis Compound Database: Showing structure for CDB005961 (1,5-Dimethylimidazole)

139158
  -OEChem-10041919083D

15 15  0     0  0  0  0  0  0999 V2000
    0.2826    0.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -0.1080   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.6774   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.9786    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -1.1438    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    1.4961    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.4962   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.6586    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -1.1235    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -2.4665   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -1.1233   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    1.9935    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -2.1723    0.0003 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  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  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 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139158

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
14 0.15
15 0.15
2 -0.57
3 -0.33
4 0.26
5 0.04
6 0.18
7 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 5 cation
5 1 2 3 5 7 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>
1

> <PUBCHEM_CONFORMER_ID>
00021F9600000001

> <PUBCHEM_MMFF94_ENERGY>
4.8252

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17835807395767725982
20096714 4 18339645641131883913
21040471 1 17906172106818059680
23552423 10 18262240048585793318
29004967 10 18265621974237863290

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.01
1.77
0.59
0.04
0.36
0
-0.22
0
0.69
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
270.763

> <PUBCHEM_SHAPE_VOLUME>
81.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005961 (1,5-Dimethylimidazole)

Structure for CDB005961 (1,5-Dimethylimidazole)