Cannabis Compound Database: Showing structure for CDB005484 (2-(Dimethylamino)pyridine)

21885
  -OEChem-12282221043D

19 19  0     0  0  0  0  0  0999 V2000
    1.6760    0.0065   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.1974   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -0.0193   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.1958   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -1.1515    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    1.1814    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.1722    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.0205    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.1672   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    0.9599   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.9305    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.6561   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -1.9503   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -1.5323    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.9145    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    2.1187    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    2.0917    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -0.0514   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -2.1231   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  2  0  0  0  0
  4 10  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
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21885

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.84
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.41
4 0.37
5 0.37
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 acceptor
6 2 3 6 7 8 9 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>
0000557D00000001

> <PUBCHEM_MMFF94_ENERGY>
36.5594

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338802341662642172
14325111 11 18410857642082545321
16714656 1 18342461464851765629
16945 1 18266462001274224391
18185500 45 18337389464762257428
21040471 1 18270964518580463761
23552423 10 18334294270937419094
29004967 10 16298386872369350908
369184 2 18334011692138074769
5084963 1 18341890732180201272

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.68
1.53
0.66
0.94
0.01
0.01
-0.06
0.01
0.13
0
0.06
0.01
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.733

> <PUBCHEM_SHAPE_VOLUME>
102.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005484 (2-(Dimethylamino)pyridine)

Structure for CDB005484 (2-(Dimethylamino)pyridine)