Cannabis Compound Database: Showing structure for CDB005665 (Dimethylpiperazine)

198037
  -OEChem-12282221353D

22 22  0     1  0  0  0  0  0999 V2000
   -0.6482   -0.6888   -0.2664 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8635    0.6521    0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    0.6773    0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6715    1.4028   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.4296    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -0.6880   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    1.5230   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.4489    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    0.6201    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.5829   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.3881    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -2.4120   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -1.6051    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -1.2445    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.6276   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.5735    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    2.5591    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.5374   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.1490    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -1.0117   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.5078    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -2.4708   -0.2592 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  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
198037

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
16 0.36
2 -0.9
3 0.27
4 0.27
5 0.27
6 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0003059500000001

> <PUBCHEM_MMFF94_ENERGY>
9.6642

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050295764785525838
18185500 45 18337108943358093626
20096714 4 18267304218496168680
21040471 1 18265896843612784300
23552423 10 18261116278956492110
2748010 2 18411982455473224134
29004967 10 17975417128732252435
5084963 1 18200602508932580042

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.48
1.93
0.64
0.02
0.13
0
-0.08
0.07
-0.57
-0.01
0
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
292.189

> <PUBCHEM_SHAPE_VOLUME>
95.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005665 (Dimethylpiperazine)

Structure for CDB005665 (Dimethylpiperazine)