69439705
  -OEChem-04262421392D

 44 43  0     1  0  0  0  0  0999 V2000
   10.0841    6.1371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    9.0930    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    7.5494    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977    6.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   11.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6006    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5978    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5512    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3612    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601    6.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4173    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    6.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   11.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   11.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
 17  4  1  6  0  0  0
  4 33  1  0  0  0  0
 18  5  1  6  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 19 12  1  1  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  2  0  0  0  0
 14 26  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  2  0  0  0  0
 16 25  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  1  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 26 36  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
69439705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvCIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.Na.2H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;2*1H2/t4-,6-,7-,10-;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
PEIJIRBXTQROKU-MSQVLRTGSA-N

> <PUBCHEM_EXACT_MASS>
406.07398345

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N5NaO9P

> <PUBCHEM_MOLECULAR_WEIGHT>
406.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.O.O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N.O.O.[Na]

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.07398345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  12  5
12  22  8
12  23  8
13  23  8
13  24  8
14  22  8
14  26  8
15  25  8
15  26  8
20  21  5
22  24  8
24  25  8
17  4  6
18  5  6

$$$$