Cannabis Compound Database: Showing structure for CDB005385 (2,4,5-Trimethylpyridine)

14280
  -OEChem-10071919013D

20 20  0     0  0  0  0  0  0999 V2000
   -1.2027   -1.2216   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.1195   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.0906   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -1.5131    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -0.9789    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    0.4183    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    1.8006   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    2.8588    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.7998    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -2.5754    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -0.6070    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -2.0699   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -0.6056   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.4923   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    0.9962    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.9989   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 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
M  END
> <PUBCHEM_COMPOUND_CID>
14280

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.15
14 0.15
2 -0.14
3 -0.14
4 -0.15
5 0.17
6 0.14
7 0.16
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 1 2 3 4 5 7 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>
000037C800000001

> <PUBCHEM_MMFF94_ENERGY>
21.5159

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11470992190489560681
14325111 11 18410575119550487365
16945 1 18338517439127864871
18185500 45 18194401095684726898
193761 8 18194402431488283590
21040471 1 18266741478943579233
23402655 69 17906433456512328757
23552423 10 18261955274984593438
241688 4 17619636778217141842
2748010 2 18337956817073137351
29004967 10 18264493892529656891
5084963 1 18201997694709418817

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.37
1.77
0.61
1.12
0.26
0
0.1
0
-0.78
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.509

> <PUBCHEM_SHAPE_VOLUME>
105.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005385 (2,4,5-Trimethylpyridine)

Structure for CDB005385 (2,4,5-Trimethylpyridine)