Cannabis Compound Database: Showing structure for CDB005406 (2,3,4,6-Tetramethylpyridine)

88705
  -OEChem-10221923563D

23 23  0     0  0  0  0  0  0999 V2000
   -1.0659   -1.1334   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -0.0713    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    1.1809    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -1.1874    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    1.2773    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.1008   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.2056    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    2.4315   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -2.5595   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.1666    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    2.2416    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.6362    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.0897    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.2725   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    2.5556    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    3.3190   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    2.4202   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -2.6870   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -3.3173   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -2.7604    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.8369   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    0.6894    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    0.6926   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88705

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
11 0.15
2 -0.14
3 -0.14
4 0.17
5 -0.15
6 0.17
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 1 2 3 4 5 6 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>
00015A8100000001

> <PUBCHEM_MMFF94_ENERGY>
26.0167

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10059902112875384720
13380535 76 18052812847544135844
161256 15 18053667971258966238
16945 1 18410855443111842405
18185500 45 18339923693040726207
193761 8 17834113426369534278
21040471 1 18050567653168677185
23402655 69 18123170339688648533
23552423 10 18411417332398258807
241688 4 17834117441926534105
2748010 2 18192997251385467375
29004967 10 18335708182760969731
5084963 1 18130787897013839121

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.14
2.45
0.61
1.63
0.11
0
-0.06
0
-1.23
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.335

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005406 (2,3,4,6-Tetramethylpyridine)

Structure for CDB005406 (2,3,4,6-Tetramethylpyridine)