Cannabis Compound Database: Showing structure for CDB005963 (2,6-dimethyl-4-acetylpyridine)

13227323
  -OEChem-12282222093D

22 22  0     0  0  0  0  0  0999 V2000
   -2.8064    1.2178   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -0.0710   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    0.0573    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    1.1093    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.1857   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.2266    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -1.1760    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    0.1248   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    2.3436   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.4916   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -1.1551   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    2.2062    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -2.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    2.9468    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    2.0942    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    2.9412   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -3.0719   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -2.3412   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -3.0696    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -1.7377    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.7375   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.8931   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  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>
13227323

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <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>
00C9D53B00000001

> <PUBCHEM_MMFF94_ENERGY>
26.9993

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338799030327103620
13380535 76 18191863642054727890
14128692 85 18340210661317759150
14325111 11 18338799043101514817
14648413 74 18408886196412015985
16945 1 18410573967997962208
17990270 104 18410009901411397627
19021347 11 18338515364690322454
193761 8 18266741285870744836
19973954 147 18410575063557663489
20645477 70 18411131451212929231
20653091 64 18411984628584342234
20871998 22 18054230929813163942
21040471 1 18122343755355960896
21501502 16 18411419505799358051
21524375 3 18054508277410426208
23552423 10 18410013234432353479
241688 4 17906172845858182250
2748010 2 18409168848025000005
528862 383 18335692892698598826
63268167 104 18338522928127743889
7364860 26 18342176665591486318
81228 2 17403743246534883682

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.03
2.47
0.6
2.62
0.5
0
-0.35
0
-1.92
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.722

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005963 (2,6-dimethyl-4-acetylpyridine)

Structure for CDB005963 (2,6-dimethyl-4-acetylpyridine)