70588576
  -OEChem-04192418362D

 40 40  0     0  0  0  0  0  0999 V2000
    8.6822    5.6200    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  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
  5 40  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  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  0  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  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70588576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6COSCkwBELqYeIzIDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <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);/b11-4+;

> <PUBCHEM_IUPAC_INCHIKEY>
LGWGLTSMPGQZON-SODSUQDMSA-N

> <PUBCHEM_EXACT_MASS>
335.08954289

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16NaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
335.3

> <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=C/C(=O)C2=CC=C(C=C2)OCC(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.08954289

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  13  8
11  14  8
16  20  8
17  21  8
19  20  8
19  21  8
7  10  8
7  9  8
8  16  8
8  17  8
9  13  8

$$$$