69131819
  -OEChem-04262408442D

 35 37  0     1  0  0  0  0  0999 V2000
    1.3100    1.9750    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.3816    6.5289    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.9883    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    2.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    1.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017    0.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    3.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    3.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    2.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0420    0.9749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9883    2.2797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5719    1.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1760    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    2.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    2.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657    4.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623    2.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287    1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
 16  6  1  1  0  0  0
  6 30  1  0  0  0  0
  7 32  1  0  0  0  0
 17  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  6  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
69131819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuCIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N5O6P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QJOMQLIYJMMGDA-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
352.04228940

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N5NaO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
352.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.04228940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  20  8
10  21  8
11  19  8
11  23  8
12  22  8
12  23  8
14  24  6
15  25  5
19  21  8
21  22  8
16  6  5
17  9  6
9  19  8
9  20  8

$$$$