Cannabis Compound Database: Showing structure for CDB006046 (Dimethylethanamine imidazole)

10080478
  -OEChem-12282222243D

23 23  0     0  0  0  0  0  0999 V2000
   -2.6583   -0.2276   -0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.1293   -0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -0.7123   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.3891    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.2462   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    1.1894   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.8514    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    1.0272    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -0.8968   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.4849    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -1.4571    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    0.0528    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    1.3211   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -0.2293   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    1.6129   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    1.7897    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.3189   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -0.7838    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -0.3863    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.9188    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    1.9388    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.7468   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    0.8958    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10080478

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
2
3
11
5
8
10
6
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.81
10 0.08
2 0.05
21 0.15
22 0.15
23 0.15
3 -0.57
4 0.27
5 0.26
6 0.27
7 0.27
8 -0.3
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
3 2 3 9 cation
5 2 3 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0099D0DE00000001

> <PUBCHEM_MMFF94_ENERGY>
11.8841

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17560799918350346268
10857977 72 18187079585452756869
11062470 55 16415480445717288643
124424 183 18339914914122389405
12932764 1 18131632304858995581
14325111 11 18411135835746219021
15775835 57 13686304560425210215
177051 138 18113622330450931355
190213 19 14923944552569776937
20201158 50 18341891861793601183
20279233 1 18410008827875107055
20645477 70 18059570222596451311
20715346 28 18411981360224947677
20871998 22 17272584819856697542
23402539 116 18339912758987745629
3248919 1 17967532389205051823
57812782 119 18410570699854930115

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
6.27
1.12
0.84
2.23
0.12
-0.02
-0.44
-1.07
0.19
-0.01
0.04
-0.01
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.408

> <PUBCHEM_SHAPE_VOLUME>
116.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006046 (Dimethylethanamine imidazole)

Structure for CDB006046 (Dimethylethanamine imidazole)