Cannabis Compound Database: Showing structure for CDB005444 (1-Ethyl-4,5-dimethyl-1H-imidazole)

15557013
  -OEChem-12282220573D

21 21  0     0  0  0  0  0  0999 V2000
    0.6892    0.2801    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    1.4044   -0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -0.6638    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    0.0444    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.0542   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    1.5063    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -2.1135    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -0.0622   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -0.4498   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    0.8756    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.8658    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    2.4318    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -2.4097    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328   -2.6867   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -2.4092   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -0.8902   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.2322   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.8563   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -1.0698    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    0.3740   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.0532   -1.2169 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  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  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
  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>
15557013

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
12 0.15
2 -0.57
3 -0.33
4 0.26
5 0.05
6 0.04
7 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 6 cation
5 1 2 3 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>
00ED619500000001

> <PUBCHEM_MMFF94_ENERGY>
3.4989

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410007706608951109
15310529 11 16588295107607378434
16714656 1 18409451401027952310
16945 1 18409163328997338331
21040471 1 18337666430197393658
21293036 1 18334858367472801510
23552423 10 18046064856768853826
2748010 2 17977378657560548619
29004967 10 16128654145914253240
369184 2 10591759840421189236
5084963 1 18202565072663430456

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.44
1.64
0.73
0.71
0.38
0.04
0.17
0.79
-0.28
-0.13
0.24
0.03
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.998

> <PUBCHEM_SHAPE_VOLUME>
107.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005444 (1-Ethyl-4,5-dimethyl-1H-imidazole)

Structure for CDB005444 (1-Ethyl-4,5-dimethyl-1H-imidazole)