70544375
  -OEChem-05042406572D

 39 39  0     1  0  0  0  0  0999 V2000
    9.5097    6.1371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5465    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    6.4419    9.0930    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    6.9751    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198    6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0961    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233    6.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0263    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0235    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9768    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7868    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    6.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 16  5  1  6  0  0  0
  5 32  1  0  0  0  0
 17  6  1  6  0  0  0
  6 33  1  0  0  0  0
  7 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 18 11  1  1  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 21  2  0  0  0  0
 13 25  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  1  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 25 35  1  0  0  0  0
M  RAD  2   2   2   3   2
M  END
> <PUBCHEM_COMPOUND_CID>
70544375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuDIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.2Na/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);;/t4-,6-,7-,10-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HAUFAAQVZNHGCU-IDIVVRGQSA-N

> <PUBCHEM_EXACT_MASS>
393.04262336

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5Na2O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
393.20

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

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.04262336

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  11  5
11  21  8
11  22  8
12  22  8
12  23  8
13  21  8
13  25  8
14  24  8
14  25  8
19  20  5
21  23  8
23  24  8
16  5  6
17  6  6

$$$$