ContaminantDB: Showing structure for CHEM025169: 2,4,4-Trimethylcyclopentanone

107324
  -OEChem-09042103303D

23 23  0     1  0  0  0  0  0999 V2000
   -1.9406    1.5212    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -0.0335    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -1.2207    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.6946   -0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4083    1.1717    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    0.7591    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    0.1372   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -0.2190    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -1.4215    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -1.5334    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.0943   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.7361   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.0980   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.3122    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.3118   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.9902   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.7549   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.1051    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.6494    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.3448    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -2.4892   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.3127    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -1.0159   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107324

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
5 0.06
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001A33C00000004

> <PUBCHEM_MMFF94_ENERGY>
17.8127

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271235140053517891
12423570 1 15011126792272893285
137420 1 12516297460997627530
16945 1 18411422816955483607
18185500 45 18260543390269276346
21040471 1 18195530285605135457
23552423 10 18187932733461830738
29004967 10 16773803610071358394
369184 2 18271791428728862930
5084963 1 17458613553732423314

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3
1.48
0.99
0
0.2
-0.22
-0.48
0.24
-0.84
0.13
0.65
-0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.239

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025169: 2,4,4-Trimethylcyclopentanone

Structure for CHEM025169: 2,4,4-Trimethylcyclopentanone