ContaminantDB: Showing structure for CHEM059335: 2-Methylcyclohexane-1,3-dione

70945
  -OEChem-09182613443D

19 19  0     0  0  0  0  0  0999 V2000
    2.3153    0.6358   -0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    0.6364   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.9833   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9666   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -1.2154    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -1.2155    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.1596   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.1598   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.8227    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6367   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.1020   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.9638    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -1.7662    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.1030    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.1036    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.7661    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    2.4638    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.1924    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.4633    1.1669 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  7  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  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
  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>
70945

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.57
3 0.12
5 0.06
6 0.06
7 0.45
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001152100000001

> <PUBCHEM_MMFF94_ENERGY>
8.7743

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14376769739312257552
137420 1 14855882635421831079
16945 1 18259984876906243550
18185500 45 17257085970174200715
21040471 1 18335693970545434006
23552423 10 17977103453214997735
241688 4 16823330793274511466
29004967 10 17416425335751022164
4369600 1 18201433662287277092

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.26
1.99
0.87
0
0.28
0.11
-0.23
-0.61
0
0.49
0
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.22

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059335: 2-Methylcyclohexane-1,3-dione

Structure for CHEM059335: 2-Methylcyclohexane-1,3-dione