ContaminantDB: Showing structure for CHEM044575: (4R,6R)-4-Hydroxy-2,2,6-trimethylcyclohexanone / 60046-50-6

14322959
  -OEChem-10101915513D

27 27  0     1  0  0  0  0  0999 V2000
   -3.0399   -0.5597   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.7597   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.0676    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -1.2936   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    1.4442    0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7587   -0.3043    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3438    1.1321   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.4160   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -1.9461   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.4488    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    2.8680    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.3188   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -1.2170   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    1.3691    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.4437    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    1.8225    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    1.2960   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -1.8416   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -3.0053   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -1.6672   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -1.2788    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -0.8601    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -2.5062    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    3.1150    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    2.9943   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    3.5945    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.4734   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 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
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14322959

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
11
9
8
2
12
13
5
6
15
4
3
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.57
27 0.4
3 0.06
5 0.06
6 0.28
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00DA8D0F00000001

> <PUBCHEM_MMFF94_ENERGY>
23.071

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8823796304323227946
14817 1 10828197287370225875
16945 1 18269004243914110381
18185500 45 18338234864702726081
193761 8 18123756344229597812
21040471 1 17475229579662720849
23552423 10 18190186693406370839
23559900 14 16616169604969924966
241688 4 18196098745932902632
2748010 2 18268427945281545413
5084963 1 17462834711999663030
54338 74 17322933569703878027

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
2.7
2.51
0.96
0.49
0.5
-0.3
-0.45
0.1
-1.52
0.4
0.52
0
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.882

> <PUBCHEM_SHAPE_VOLUME>
127.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044575: (4R,6R)-4-Hydroxy-2,2,6-trimethylcyclohexanone / 60046-50-6

Structure for CHEM044575: (4R,6R)-4-Hydroxy-2,2,6-trimethylcyclohexanone / 60046-50-6