24744376
  -OEChem-05062416092D

 36 37  0     1  0  0  0  0  0999 V2000
    8.7710    3.4087    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    4.5542    2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    0.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    1.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    6.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    3.9822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    5.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    3.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    4.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.0302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    1.4121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5509    1.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3580    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    4.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    5.9190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6038    5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    3.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    2.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    1.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    0.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    1.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    0.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    0.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    4.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    6.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733    1.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    3.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    7.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
 12  3  1  1  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
 18  5  1  1  0  0  0
  5 36  1  0  0  0  0
 10  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  6  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
24744376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuCAAAAAAAAAAAAAAAAAAAWJAAAAAAAAABAAAAACBgAAAHgAQCAAACBzhlgYFsBfMFgCgAQZhZAQAgC0xEKABUIA4WAiDfAJAyAEeQAAPAALTUCCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N4O4.Na/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15;/h4-9,16-18H,1-3H2,(H,12,13);/t6-,7+,8+,9+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HTGUQFQGFUKQBI-WWTDWBKBSA-N

> <PUBCHEM_EXACT_MASS>
291.10692429

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N4NaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
291.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.10692429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  14  6
15  16  8
12  3  5
18  5  5
10  6  6
6  15  8
6  17  8
7  16  8
7  17  8

$$$$