ContaminantDB: Showing structure for CHEM004584: ACETOIN PROPYLENEGLYCOL KETAL

11971259
  -OEChem-10091915093D

24 24  0     1  0  0  0  0  0999 V2000
    0.6738   -0.8536    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.3961   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.7563   -0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    0.1532    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7331   -0.2782   -0.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4930   -0.2745   -0.6116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5977    1.1979   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.3355    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -0.8631   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -1.5696   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -0.4916   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -0.4003   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.4731    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8291   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    0.7332    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.0567    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.6083    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -0.4046   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.7231    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -1.9433   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -1.4473    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.9082   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -2.3708   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.4689   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11971259

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
5
26
16
7
12
4
20
3
10
25
9
11
2
19
8
15
14
1
23
6
21
24
22
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
2 -0.56
24 0.4
3 -0.68
4 0.56
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00B6AABB00000012

> <PUBCHEM_MMFF94_ENERGY>
24.8759

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.417

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11139775689969347600
12897270 3 18117834619431246223
13024252 1 16588322539494978218
14128692 85 18270678791533499654
15310529 11 18266178507615399167
16945 1 18189886543885509421
20653085 51 18113622274379064149
21930827 45 16443071620448365897
23552333 60 18057332883821288314
23552423 10 18260829340659990238
29004967 10 18341893051531086768
369184 2 18409732846119266002
5084963 1 18339366373889682738
528886 8 18336254657172383639

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.56
1.38
1.04
1.11
0.07
-0.44
1.12
0.56
-0.09
0.07
-0.39
-0.19
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.106

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004584: ACETOIN PROPYLENEGLYCOL KETAL

Structure for CHEM004584: ACETOIN PROPYLENEGLYCOL KETAL