Cannabis Compound Database: Showing structure for CDB005390 (4-Ethyl pyridine)

10822
  -OEChem-12282220473D

17 17  0     0  0  0  0  0  0999 V2000
    2.1921   -0.0001    0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    0.0002   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    0.0001   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -0.0001    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.2027   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -1.2025   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.1487    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.1489    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    0.8741   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -0.8734   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.8859    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.0000    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    0.8852    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.1588   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.1586   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    2.0585    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -2.0588    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10822

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
3 -0.14
5 -0.15
6 -0.15
7 0.16
8 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 1 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002A4600000001

> <PUBCHEM_MMFF94_ENERGY>
15.6962

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822009847836523625
20096714 4 18340762762225696444
21040471 1 18194960970641965908
23552423 10 17972041331872296518
29004967 10 18260548900691179169
5084963 1 18270389607211571469

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.27
1.32
0.74
1.75
0
-0.01
0
-0.62
-0.58
0.02
0.27
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.577

> <PUBCHEM_SHAPE_VOLUME>
92.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005390 (4-Ethyl pyridine)

Structure for CDB005390 (4-Ethyl pyridine)