Cannabis Compound Database: Showing structure for CDB005443 (1-Ethyl-2,4-dimethylimidazole)

20273992
  -OEChem-12282220573D

21 21  0     0  0  0  0  0  0999 V2000
    0.5979   -0.2500   -0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    0.9714    0.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.6877   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    0.9600   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -1.0484   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.3131    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.0790    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    2.1475    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.7006    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.5431   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.1117   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.1110   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -0.2360    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.4134    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -1.8946    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    2.0179    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    2.3495   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    3.0322    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -0.4469    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -0.1775   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   -1.7767    0.0329 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  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20273992

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
12 0.15
2 -0.57
3 0.26
4 0.01
5 -0.3
6 0.05
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 4 cation
5 1 2 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
01355B4800000002

> <PUBCHEM_MMFF94_ENERGY>
8.5025

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342166735569186354
16945 1 18342461439039900351
20653091 64 18338243768085573889
21040471 1 17764874988656238781
23552423 10 18119532290995905095
23552449 11 18410853308360102531
2748010 2 17910685271606689055
29004967 10 18412830165863667234
369184 2 18264198119865384546
528862 383 18265608973619661040

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.62
1.73
0.71
0.96
0.99
-0.02
-1.63
-0.55
-0.77
-0.08
-0.21
-0.11
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.274

> <PUBCHEM_SHAPE_VOLUME>
106.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005443 (1-Ethyl-2,4-dimethylimidazole)

Structure for CDB005443 (1-Ethyl-2,4-dimethylimidazole)