23670520
 OpenBabel05082101102D

 26 25  0  0  1  0  0  0  0  0999 V2000
    4.5981    3.7500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23670520

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOCAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAACBSgkAIyDoAABACIACDSCAICCAAgIAAIiAFGCIgNJiKEMR6COCCkwBEKqAfAQAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(4-methoxyphenoxy)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-(4-methoxyphenoxy)propanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-(4-methoxyphenoxy)propanoate

>  <PUBCHEM_IUPAC_NAME>
sodium;2-(4-methoxyphenoxy)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-(4-methoxyphenoxy)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(4-methoxyphenoxy)propionate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
SKORRGYRKQDXRS-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
218.055503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11NaO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)[O-])OC1=CC=C(C=C1)OC.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)[O-])OC1=CC=C(C=C1)OC.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
58.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.055503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
10  13  8
11  12  8
11  13  8
6  8  3
7  10  8
7  9  8
9  12  8

$$$$
