ContaminantDB: Showing structure for CHEM006555: 1-METHYL-1-CYCLOPENTEN-3-ONE

17691
  -OEChem-09042103493D

15 15  0     0  0  0  0  0  0999 V2000
   -2.2929   -0.6670    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    1.2899   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.1941   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -1.0168   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.5287    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    1.8045    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    1.8043   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.7457   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    1.7453    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -2.0925   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.1269   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -1.6151    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -0.1271    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17691

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.15
2 0.14
3 0.06
4 -0.28
5 0.49
6 -0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000451B00000001

> <PUBCHEM_MMFF94_ENERGY>
2.6195

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18412547582985724398
20096714 4 18123190370492385125
21040471 1 17762055441373778208
23552423 10 18044666304106907126
29004967 10 18410015459072516594

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.65
1.34
0.6
0.59
0.36
0
-0.71
0
-0.17
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.479

> <PUBCHEM_SHAPE_VOLUME>
82.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006555: 1-METHYL-1-CYCLOPENTEN-3-ONE

Structure for CHEM006555: 1-METHYL-1-CYCLOPENTEN-3-ONE