Cannabis Compound Database: Showing structure for CDB005964 (2,6-Dimethyl-3-acetylpyridine)

13328107
  -OEChem-12282222093D

22 22  0     0  0  0  0  0  0999 V2000
   -2.7283   -0.7295   -0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -1.0127    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    0.2164   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -0.9572    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.1671   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.4097   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.3933   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.2320   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -2.2707    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.1121    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    1.4394    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    2.3644   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.3174   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -2.2601    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -2.5493   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -3.0633    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.9187    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    0.5163   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.6905    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    2.1605   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    1.9045    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    1.1075    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13328107

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.14
11 0.06
12 0.15
13 0.15
2 -0.62
3 0.09
4 0.17
5 0.17
6 -0.15
7 -0.15
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00CB5EEB00000004

> <PUBCHEM_MMFF94_ENERGY>
30.7705

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18411138034780225424
14993402 34 18334856129995352332
15775835 57 18340491075537767953
161256 15 17834686997534381757
16945 1 18338520849337062218
193761 8 17832989725412250100
20871998 184 18128824229376582798
21040471 1 18410013272976302272
23235685 24 18410852144624568272
23402539 116 18271514399090945463
23402655 69 18195791995944632613
23463225 33 18262514780648595458
23552423 10 18264490581173317975
23559900 14 18342182168431036460
2748010 2 17975409123108268060
5084963 1 18272649077778968049
528886 8 18410288077889972889
53812653 166 18342172237374904288
63268167 104 18340487746885262257

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.38
1.88
0.65
0.99
0.63
-0.01
-0.98
-0.09
-0.56
-0.11
-0.1
-0.02
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.577

> <PUBCHEM_SHAPE_VOLUME>
124.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005964 (2,6-Dimethyl-3-acetylpyridine)

Structure for CDB005964 (2,6-Dimethyl-3-acetylpyridine)