Cannabis Compound Database: Showing structure for CDB005966 (4,4-dimethylaminopyridine)

86589049
  -OEChem-12282222093D

23 23  0     0  0  0  0  0  0999 V2000
   -0.9906    0.6774   -1.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.5192    0.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    0.0058   -0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.0465    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.2726   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.8732    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.9543   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.8249    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    1.8117   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -1.4004    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -1.7058   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -2.0767    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    1.5870    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    0.9899   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0285    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -1.6402   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    1.5037    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    1.5521    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.2679   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    2.6015   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.9377   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -1.6730    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -2.3444   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 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>
86589049

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 0.27
13 0.15
14 0.36
15 0.36
16 0.06
17 0.15
2 -0.9
3 -0.62
4 0.68
5 0.06
6 -0.29
7 0.33
8 0.02
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
6 3 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>
05293E7900000001

> <PUBCHEM_MMFF94_ENERGY>
29.6245

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18188762847539372607
12423570 1 18051962916297028104
137420 1 17833501930247857051
16945 1 18335987578889275362
20711978 78 17275117127709362390
21040471 1 17971464100925665213
21922407 69 16153417351032170668
21930827 45 18262511481818384449
2748010 2 18272931596638297548
29004967 10 18060706086922118826
5084963 1 18411986896501147610

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.1
1.65
1
0.21
0.15
0.01
-0.3
-0.03
-0.71
-0.18
-0.09
0.13
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.415

> <PUBCHEM_SHAPE_VOLUME>
110.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005966 (4,4-dimethylaminopyridine)

Structure for CDB005966 (4,4-dimethylaminopyridine)