56844155
 OpenBabel05082101102D

 25 24  0  0  0  0  0  0  0  0999 V2000
    5.4641    4.0000    0.0000 Na  0  3  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
    2.8660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    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
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    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
    2.0000   -4.0000    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
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
56844155

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOCAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAICCAAkIAAIiAFGCMgNJjKENR6CMSAkwBEKqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(4-methoxybenzoyl)oxyacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[(4-methoxyphenyl)-oxomethoxy]acetate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-(4-methoxybenzoyl)oxyacetate

>  <PUBCHEM_IUPAC_NAME>
sodium;2-(4-methoxybenzoyl)oxyacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-(4-methoxyphenyl)carbonyloxyethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-p-anisoyloxyacetate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O5.Na/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
DCRRSNRLZYMWBH-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
232.034768

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9NaO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)OCC(=O)[O-].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)OCC(=O)[O-].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
75.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.034768

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  5  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
