23677939
  -OEChem-05062414502D

 42 41  0     1  0  0  0  0  0999 V2000
    2.0000   -2.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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 12  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 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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23677939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(2-ethylhexoxycarbonyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[2-ethylhexoxy(oxo)methyl]benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-(2-ethylhexoxycarbonyl)benzoate

> <PUBCHEM_IUPAC_NAME>
sodium;2-(2-ethylhexoxycarbonyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-(2-ethylhexoxycarbonyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(2-ethylhexoxycarbonyl)benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4.Na/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18;/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
DPMIZJBYANAORK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
300.13375343

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
300.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.13375343

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
6  8  3

$$$$