ContaminantDB: Showing structure for CHEM017252: 3,3-Dimethyl-2-oxobutyric acid

13150
  -OEChem-10091912193D

19 18  0     0  0  0  0  0  0999 V2000
   -0.4187   -1.7907   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -0.4781    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    1.4983   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.0843   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.9062    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    1.0231   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -0.9473   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -0.5825   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.2867    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.2840    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.3120    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    1.7582    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.5090   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.9206   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.3732   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.4653   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.6299    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.5588   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654    0.0541    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13150

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
19 0.5
2 -0.65
3 -0.57
4 0.06
8 0.51
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
4 4 5 6 7 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000335E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3239

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12385116176292085762
18185500 45 18044657735219429092
21040471 1 18411418457373728615
23552423 10 18187648049885996198
24536 1 18114736161172449078
29004967 10 17313674741595746658
5084963 1 18335702719525645779

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.78
1.47
0.97
0.71
0.17
0.05
0.25
0.01
0
-0.05
-0.48
-0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.37

> <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 CHEM017252: 3,3-Dimethyl-2-oxobutyric acid

Structure for CHEM017252: 3,3-Dimethyl-2-oxobutyric acid