ContaminantDB: Showing structure for CHEM006550: 2-METHYLCYCLOHEXANONE

11419
  -OEChem-09042103493D

20 20  0     1  0  0  0  0  0999 V2000
    1.4182   -1.5854    0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.6395   -0.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3281    1.4923    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.0024   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.4599    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.3557   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -0.8319   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.0987    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.7378   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    2.5386   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.4685    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.1202   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    1.6194    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.7958    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -0.5484    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -1.3991   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -2.3736    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    0.9770    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    0.5146   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    2.1531   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 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
M  END
> <PUBCHEM_COMPOUND_CID>
11419

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.06
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002C9B00000003

> <PUBCHEM_MMFF94_ENERGY>
4.3691

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18122914384494584260
18185500 45 18339922748232349639
21040471 1 18411421721533231269
23552423 10 18333736831548228086
2748010 2 18338519642614853989
29004967 10 18113909311338228265
5084963 1 17913215543956352008

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.48
1.81
0.67
0.33
0.22
0.01
-0.36
-0.11
0.09
-0.07
-0.02
0
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.853

> <PUBCHEM_SHAPE_VOLUME>
95.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006550: 2-METHYLCYCLOHEXANONE

Structure for CHEM006550: 2-METHYLCYCLOHEXANONE