23669636
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.3301    3.6550    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23669636

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOCAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJiKGMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
sodium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;

>  <PUBCHEM_IUPAC_INCHIKEY>
NCTHNHPAQAVBEB-WGCWOXMQSA-M

>  <PUBCHEM_EXACT_MASS>
216.039853

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9NaO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.17

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

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

>  <PUBCHEM_CACTVS_TPSA>
69.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.039853

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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  11  8
6  8  8
6  9  8
7  10  8
7  8  8
9  11  8

$$$$
