24192250
  -OEChem-05062423132D

 20 18  0     1  0  0  0  0  0999 V2000
    6.0010    2.3100    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.4641    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
24192250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
145

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);

> <PUBCHEM_IUPAC_INCHIKEY>
UVZZAUIWJCQWEO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
170.04292705

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NNaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
170.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)C(C(=O)O)N.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C(C(=O)O)N.[Na]

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.04292705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8  6  3

$$$$