ContaminantDB: Showing structure for CHEM006680: 4-METHYL-2,3-PENTANEDIONE

24115
  -OEChem-09042103493D

18 17  0     0  0  0  0  0  0999 V2000
    0.1630    1.7448    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.1530    1.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.4289   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    0.3381   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -1.5075    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    0.5311   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.0346   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -0.7960   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.8946   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.3364   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    1.1037   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    0.8422    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.1792    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.1172    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -1.0638    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.9401   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -0.2270   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -1.7719   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  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
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24115

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
1
5
16
9
20
6
17
22
21
7
18
12
25
4
23
24
14
19
3
10
11
15
13

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00005E3300000002

> <PUBCHEM_MMFF94_ENERGY>
8.6101

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13288828452567809925
16714656 1 18059868220259250900
18185500 45 18413099563397635839
23552423 10 18116435847441085094
24536 1 17531243890285974786
29004967 10 17967823738148130032

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.94
1.35
0.99
0.26
0.07
-0.03
-0.3
-0.31
0.35
0.17
-0.41
-0.21
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
285.105

> <PUBCHEM_SHAPE_VOLUME>
96.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006680: 4-METHYL-2,3-PENTANEDIONE

Structure for CHEM006680: 4-METHYL-2,3-PENTANEDIONE