23665583
  -OEChem-04262409212D

 25 24  0     0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 Na  0  3  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
    2.8660    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    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    1.0000    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
    2.0000   -4.0000    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
    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
    4.2690    2.3100    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
  1 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  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 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23665583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOCAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABjASAmAIyDoAABACIAqDSCAACCAAkIAAIiAEGCOgsJjKENRqAMSAkwBEIqZeIzIDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(E)-3-bromo-4-(4-methoxyphenyl)-4-oxo-but-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(E)-3-bromo-4-(4-methoxyphenyl)-4-oxo-2-butenoate

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

> <PUBCHEM_IUPAC_NAME>
sodium;(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(E)-3-bromanyl-4-(4-methoxyphenyl)-4-oxidanylidene-but-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(E)-3-bromo-4-keto-4-(4-methoxyphenyl)but-2-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9BrO4.Na/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1/b9-6+;

> <PUBCHEM_IUPAC_INCHIKEY>
DVDCIQWIGOVWEX-MLBSPLJJSA-M

> <PUBCHEM_EXACT_MASS>
305.95037

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8BrNaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
307.07

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.95037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2  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

$$$$