Cannabis Compound Database: Showing structure for CDB005466 (4,5-Dimethylimidazole)

75306
  -OEChem-12282221003D

15 15  0     0  0  0  0  0  0999 V2000
   -0.3643    1.3964    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -0.5852   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.4690    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.7462    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.8442   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -2.0946   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    0.7164   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    2.4017   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.0176    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.2468   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    1.6059    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.2625    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -2.8647   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -2.2267   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.2252   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  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 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75306

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.03
15 0.15
2 -0.57
3 -0.33
4 0.05
5 0.18
6 0.18
7 0.04
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 1 2 7 cation
5 1 2 3 4 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>
0001262A00000001

> <PUBCHEM_MMFF94_ENERGY>
2.2892

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18193282007796469324
20096714 4 18339925909228104624
21040471 1 18338799030163690020

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
1.96
1.84
0.59
0.2
0.84
0
-0.62
0
0.49
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.13

> <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 CDB005466 (4,5-Dimethylimidazole)

Structure for CDB005466 (4,5-Dimethylimidazole)