59946123
  -OEChem-04252416432D

 35 33  0     1  0  0  0  0  0999 V2000
    8.0622    1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59946123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
161

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;5,5-dimethyl-2-propyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;5,5-dimethyl-2-propylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;5,5-dimethyl-2-propylhexanoate

> <PUBCHEM_IUPAC_NAME>
sodium;5,5-dimethyl-2-propylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;5,5-dimethyl-2-propyl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;5,5-dimethyl-2-propyl-hexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2.Na/c1-5-6-9(10(12)13)7-8-11(2,3)4;/h9H,5-8H2,1-4H3,(H,12,13);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QYZHRPLJUHCWFY-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
208.14392419

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21NaO2

> <PUBCHEM_MOLECULAR_WEIGHT>
208.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(CCC(C)(C)C)C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(CCC(C)(C)C)C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.14392419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_NONSTANDARDBOND>
1  2  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  8  3

$$$$