92043681
 OpenBabel05082101102D

 49 47  0  0  1  0  0  0  0  0999 V2000
    8.3312    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    6.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    2.1200    0.0000 O   0  5  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
    4.0010    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
    3.1350    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
    2.2690    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
    1.4030    5.5950    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
    0.5369    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    1.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8976    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    0.6200    0.0000 C   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
    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
    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
    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
    6.2006    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    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
    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
    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
    9.5957    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    6.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 49  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  CHG  1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
92043681

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAICQCAAAAAAAAAAAAAEAAAABEBYIAAAAQAAEIAABAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O3.C3H7O2/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;1-3(5)2-4/h2-10H2,1H3,(H,14,15);3-4H,2H2,1H3/q;-1

>  <PUBCHEM_IUPAC_INCHIKEY>
BJZAPYXFEXWQQS-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
289.201499

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H29O5-

>  <PUBCHEM_MOLECULAR_WEIGHT>
289.39

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

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

>  <PUBCHEM_CACTVS_TPSA>
97.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.201499

>  <PUBCHEM_TOTAL_CHARGE>
-1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
18  5  3

$$$$
