Cannabis Compound Database: Showing structure for CDB005431 (1,2,4,5-Tetramethylimidazole)

74444
  -OEChem-12282220553D

21 21  0     0  0  0  0  0  0999 V2000
   -0.6776    0.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.4725   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.6956   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.6877    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -0.6164   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    1.7597    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    1.9618   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.1289   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -1.1455    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.5163    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6310    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.9686   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    2.4949    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    1.7847   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    2.6138   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.8720    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954   -0.6718   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -2.2153   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -0.7818    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -2.2396    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.8351   -0.9021 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  4  2  0  0  0  0
  2  5  1  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
  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
  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>
74444

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
2 -0.57
3 -0.33
4 0.01
5 0.05
6 0.26
7 0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 4 cation
5 1 2 3 4 5 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>
000122CC00000001

> <PUBCHEM_MMFF94_ENERGY>
7.8037

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8239880519686021177
161256 15 18339650052047440284
16945 1 18266740358131019394
18185500 45 18192431861832749018
193761 8 18410575093258658533
21040471 1 17906453220996249568
23552423 10 18333733554282459310
241688 4 18335981982478421008
2748010 2 18410852153093261660
29004967 10 18045504380900945195
5084963 1 18202002135536999283

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.91
2.1
0.6
0.15
0.81
0
-0.76
0
-0.12
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.224

> <PUBCHEM_SHAPE_VOLUME>
107

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005431 (1,2,4,5-Tetramethylimidazole)

Structure for CDB005431 (1,2,4,5-Tetramethylimidazole)