69755629
  -OEChem-04262420142D

 35 35  0     1  0  0  0  0  0999 V2000
    7.3909    0.8090    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6807    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    5.5298    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    1.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    3.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031    1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    4.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1999    1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    7.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    4.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    6.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9118    3.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2208    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208    3.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8086    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    6.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    2.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    1.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    0.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    5.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    6.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    6.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    0.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351    2.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
 14  4  1  1  0  0  0
  4 29  1  0  0  0  0
 15  5  1  1  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 22  2  0  0  0  0
 17 12  1  6  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  6  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
69755629

> <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>
AAADccBzPCIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N2O9P.Na/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>
GZRWUOFFQGJFDX-IAIGYFSYSA-N

> <PUBCHEM_EXACT_MASS>
347.02563628

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N2NaO9P

> <PUBCHEM_MOLECULAR_WEIGHT>
347.17

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

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.02563628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  12  6
12  19  8
12  20  8
13  19  8
13  22  8
16  18  6
20  21  8
21  22  8
14  4  5
15  5  5

$$$$