70588577
  -OEChem-05092418112D

 39 39  0     0  0  0  0  0  0999 V2000
    2.0000   -5.7500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    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
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  3  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70588577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADASgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6COSCkwBEKqYeIzIDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[4-[3-(4-methoxyphenyl)-1-oxoprop-2-enyl]phenoxy]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
sodium;2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[4-[3-(4-methoxyphenyl)acryloyl]phenoxy]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O5.Na/c1-22-15-7-2-13(3-8-15)4-11-17(19)14-5-9-16(10-6-14)23-12-18(20)21;/h2-11H,12H2,1H3,(H,20,21);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SFCQHAGGELNAAC-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
334.08171786

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15NaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
334.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OCC(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OCC(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.08171786

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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  13  8
11  14  8
15  18  1
16  20  8
17  21  8
19  20  8
19  21  8
7  10  8
7  11  8
8  16  8
8  17  8
9  13  8
9  14  8

$$$$