ContaminantDB: Showing structure for CHEM006546: 1-METHYL-2,3-CYCLOHEXADIONE

3321360
  -OEChem-09042105543D

19 19  0     1  0  0  0  0  0999 V2000
    0.1826    2.0586    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.9900   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.0413   -0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0794   -1.4432    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -2.0329   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -1.2041    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.8594   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.2511   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    0.5624    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.1043   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -1.4142    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -2.0977   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -3.0611    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.0778   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -1.2782    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -1.5809   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.6995    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -0.0811   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.5436   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  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
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3321360

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
6 0.06
7 0.51
8 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 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>
21

> <PUBCHEM_CONFORMER_ID>
0032AE1000000004

> <PUBCHEM_MMFF94_ENERGY>
6.6197

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10589748816321507231
16945 1 18194685001681615782
18185500 45 18409448115415102002
21040471 1 18409731750749637710
23552423 10 17760091717922331391
241688 4 16609133807801848643
2748010 2 18411143510726520838
29004967 10 18335430036246938817
5084963 1 17914621806480350922
66348 1 18266464191691740558

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.59
2.06
0.65
0.75
0.17
0
-0.41
-0.03
-0.36
-0.04
0.01
0.05
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.658

> <PUBCHEM_SHAPE_VOLUME>
101.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006546: 1-METHYL-2,3-CYCLOHEXADIONE

Structure for CHEM006546: 1-METHYL-2,3-CYCLOHEXADIONE