133082058
 OpenBabel05082101102D

 39 37  0  0  0  0  0  0  0  0999 V2000
    4.8671    4.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
133082058

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
166

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAICQCAAAAAAAAAAAAAEAAAABEBYIAAAAQAAFIAABAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
glycerol;3-oxooctanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-oxooctanoic acid;propane-1,2,3-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-oxooctanoic acid;propane-1,2,3-triol

>  <PUBCHEM_IUPAC_NAME>
3-oxooctanoic acid;propane-1,2,3-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylideneoctanoic acid;propane-1,2,3-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glycerol;3-ketocaprylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O3.C3H8O3/c1-2-3-4-5-7(9)6-8(10)11;4-1-3(6)2-5/h2-6H2,1H3,(H,10,11);3-6H,1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
MGCDWHRMOGSFGG-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
250.141638

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)CC(=O)O.C(C(CO)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)CC(=O)O.C(C(CO)O)O

>  <PUBCHEM_CACTVS_TPSA>
115

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.141638

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
