Cannabis Compound Database: Showing structure for CDB005973 (1,4-Dimethylaminopyridine)

22337914
  -OEChem-12282222103D

23 23  0     1  0  0  0  0  0999 V2000
   -1.4270    0.0752    0.2762 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8154    0.1563    0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -0.4332    0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.3100    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.1992    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    1.0338    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.1663    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -1.3477    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    0.0608   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.5103   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    1.8483    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    1.9595   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    1.9154    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -2.0111    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -2.3466    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.0540    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -1.4022    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -0.9104   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.8540   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    0.1661   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.8470   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    0.0423   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    1.3801    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  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>
22337914

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.48
10 0.37
13 0.15
14 0.15
15 0.15
16 0.36
17 0.4
2 -0.62
3 -0.87
4 0.51
5 0.1
6 -0.29
7 -0.05
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 cation
1 3 donor
6 1 4 5 6 7 8 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>
0154D97A00000001

> <PUBCHEM_MMFF94_ENERGY>
24.1212

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17312822671217749772
11206711 2 18339641144359524325
12897270 3 18411418397201968973
14325111 11 18409732837418548608
14911166 2 18412261752701107716
14993402 34 18131346427519707655
15310529 11 16877935031843380344
16945 1 18412825785002085826
193761 8 17691125263260361146
21040471 1 18338515347441829675
21293036 1 18410291432211808893
23235685 24 18409728460709697920
23402539 116 18201995495971155900
23402655 69 18267006281838695613
23552423 10 18048883996013655442
2748010 2 18051975010919554856
5084963 1 18060135427264998433

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
5.06
1.28
0.77
0.5
0.08
0.12
-0.6
1.57
0.06
-0.12
-0.24
-0.05
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.174

> <PUBCHEM_SHAPE_VOLUME>
113.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005973 (1,4-Dimethylaminopyridine)

Structure for CDB005973 (1,4-Dimethylaminopyridine)