24847855
 OpenBabel05082101102D

 37 36  0  0  1  0  0  0  0  0999 V2000
    7.1962    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  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 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  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 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24847855

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
262

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgAIAIiQiAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAEIAAAAAGLyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-5-methyl-4,11-dioxo-undecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

>  <PUBCHEM_IUPAC_NAME>
6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-6-oxidanyl-4,11-bis(oxidanylidene)undecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-4,11-diketo-5-methyl-undecanoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O5/c1-9(11(15)6-7-12(16)17)10(14)5-3-2-4-8-13/h8-10,14H,2-7H2,1H3,(H,16,17)

>  <PUBCHEM_IUPAC_INCHIKEY>
AZUZXOSWBOBCJY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.2

>  <PUBCHEM_EXACT_MASS>
244.131074

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(CCCCC=O)O)C(=O)CCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(CCCCC=O)O)C(=O)CCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
91.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.131074

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  1  3
7  12  3

$$$$
