70272932
  -OEChem-05092417152D

 38 35  0     1  0  0  0  0  0999 V2000
    4.8909    0.8090    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    3.6807    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    8.0953    6.1807    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
   10.5953    4.9307    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    2.7976    9.8614    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.0298    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    1.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    3.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    4.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    7.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    4.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    6.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4118    3.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7208    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    3.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3086    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    6.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    2.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    1.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    0.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    5.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    6.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    6.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    0.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    2.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
 17  7  1  1  0  0  0
  7 32  1  0  0  0  0
 18  8  1  1  0  0  0
  8 33  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 25  2  0  0  0  0
 20 15  1  6  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  6  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  RAD  4   2   2   3   2   4   2   5   2
M  END
> <PUBCHEM_COMPOUND_CID>
70272932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPDIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N2O9P.4Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;;;/t4-,6-,7-,8-;;;;/m1..../s1

> <PUBCHEM_IUPAC_INCHIKEY>
NEHUXNYFSNZUFJ-ODQFIEKDSA-N

> <PUBCHEM_EXACT_MASS>
415.99494412

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N2Na4O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
416.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O.[Na].[Na].[Na].[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O.[Na].[Na].[Na].[Na]

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.99494412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  15  6
15  22  8
15  23  8
16  22  8
16  25  8
19  21  6
23  24  8
24  25  8
17  7  5
18  8  5

$$$$