Cannabis Compound Database: Showing structure for CDB005413 (1,4,5-Trimethylimidazole)

573598
  -OEChem-12282220523D

18 18  0     0  0  0  0  0  0999 V2000
   -1.0716   -0.2401    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.4217   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    0.6736   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.0794   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -1.4840    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    2.1307    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.0384   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.3826    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.3932    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    2.4394    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.6779   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.4403   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    0.6108    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.6101   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -0.9021    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.9875    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -0.4625   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.9894   -0.8866 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  7  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  8  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
  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>
573598

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
2 -0.57
3 -0.33
4 0.05
5 0.04
6 0.18
7 0.26
8 0.18
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
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>
0008C09E00000001

> <PUBCHEM_MMFF94_ENERGY>
5.672

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411140259662806172
21040471 1 18410575110469929382
23552423 10 18045789991820606302
29004967 10 18334303058493033611

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.63
1.78
0.6
0.06
0.49
0
0.08
0
-0.11
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.591

> <PUBCHEM_SHAPE_VOLUME>
95.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005413 (1,4,5-Trimethylimidazole)

Structure for CDB005413 (1,4,5-Trimethylimidazole)