18530782
  -OEChem-05062409492D

 31 31  0     0  0  0  0  0  0999 V2000
    3.4826    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  2  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
18530782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOCAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAcCAAADAyBkAAwyIByQgCpA6TySwCSBAAgAgA4iAEQZNoIJDaI0dGAcABkuAAI2YcQAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21;/h1-7,14H,(H,18,19);/b15-9-;

> <PUBCHEM_IUPAC_INCHIKEY>
SDZKWTVTYNFUQK-SOCRLDLMSA-N

> <PUBCHEM_EXACT_MASS>
310.04398968

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9N3NaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
310.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C=CC(=O)C(=C2)C(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])N/N=C\2/C=CC(=O)C(=C2)C(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.04398968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  12  8
10  14  8
12  13  8
13  17  8
14  18  8
17  18  8

$$$$