132939852
 OpenBabel05082101102D

 43 41  0  0  1  0  0  0  0  0999 V2000
    6.5991    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    2.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0316    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 43  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  CHG  1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
132939852

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
184

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAICQCAAAAAAAAAAAAAEAAAABEBYIAAAAQAAEIAABAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxypropan-2-olate;3-oxodecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-2-propanolate;3-oxodecanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxypropan-2-olate;3-oxodecanoic acid

>  <PUBCHEM_IUPAC_NAME>
1-hydroxypropan-2-olate;3-oxodecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylidenedecanoic acid;1-oxidanylpropan-2-olate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxypropan-2-olate;3-ketocapric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O3.C3H7O2/c1-2-3-4-5-6-7-9(11)8-10(12)13;1-3(5)2-4/h2-8H2,1H3,(H,12,13);3-4H,2H2,1H3/q;-1

>  <PUBCHEM_IUPAC_INCHIKEY>
BNCJVHRMBSXMAB-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
261.170199

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H25O5-

>  <PUBCHEM_MOLECULAR_WEIGHT>
261.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)CC(=O)O.CC(CO)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)CC(=O)O.CC(CO)[O-]

>  <PUBCHEM_CACTVS_TPSA>
97.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.170199

>  <PUBCHEM_TOTAL_CHARGE>
-1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
16  5  3

$$$$
