66722677
  -OEChem-04232419082D

 31 32  0     0  0  0  0  0  0999 V2000
    3.9462    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.5301    3.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    6.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    6.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    6.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    4.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    4.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    5.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    5.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    3.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    6.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    5.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    6.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    6.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    3.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    2.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    5.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    6.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    4.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    7.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    6.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    6.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
66722677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOCAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.Na/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;/h1-7,16-18H;

> <PUBCHEM_IUPAC_INCHIKEY>
OMBZMKJUZSSYKG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
293.04259270

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10NaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
293.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.04259270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  17  8
11  18  8
12  15  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
2  13  8
2  9  8
20  21  8
7  10  8
7  12  8
7  9  8
8  10  8
8  13  8
9  14  8

$$$$