Cannabis Compound Database: Showing structure for CDB005412 (2,4,5-Trimethyl-imidazole)

69976
  -OEChem-12282220513D

18 18  0     0  0  0  0  0  0999 V2000
   -0.5203    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -1.1183   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    0.6817   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -0.0143    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    1.6202    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -1.6659    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    0.0868    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    2.0612   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    1.1038    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    2.1266   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    2.3818    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.5702    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.6916   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -1.5088   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    0.6209    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.6198   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -0.9081    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69976

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.03
2 -0.57
3 -0.33
4 0.05
5 0.01
6 0.18
7 0.18
8 0.18
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 1 2 5 cation
5 1 2 3 4 5 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>
0001115800000001

> <PUBCHEM_MMFF94_ENERGY>
2.8373

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8164286080109152326
21040471 1 18194401323360217540
23552423 10 18408041814199513303
23552449 11 18261381213750343483
29004967 10 18337674092282140075

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.99
1.69
0.6
1.59
0.05
0
-0.14
0
-1.26
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.835

> <PUBCHEM_SHAPE_VOLUME>
94.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005412 (2,4,5-Trimethyl-imidazole)

Structure for CDB005412 (2,4,5-Trimethyl-imidazole)