68428869
  -OEChem-04272401132D

 24 24  0     0  0  0  0  0  0999 V2000
    2.4817    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    3.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    5.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    3.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    6.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    4.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
68428869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAyBsAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O2.Na/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;/h2-6,12-13H,1H3;

> <PUBCHEM_IUPAC_INCHIKEY>
QGDGAYPZDQWLPY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
197.05784884

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10NaO2

> <PUBCHEM_MOLECULAR_WEIGHT>
197.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2C(=C1)O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2C(=C1)O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.05784884

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
4  10  8
4  5  8
4  7  8
5  11  8
5  8  8
6  7  8
6  9  8
8  9  8

$$$$