85314
  -OEChem-05251302282D

 19 17  0     1  0  0  0  0  0999 V2000
    6.8301    4.1200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0981    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    3.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  8  6  1  6  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  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
85314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S)-2-amino-5-hydroxy-5-oxo-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S)-2-amino-5-hydroxy-5-oxopentanoate

> <PUBCHEM_IUPAC_NAME>
sodium;(2S)-2-amino-5-hydroxy-5-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S)-2-amino-5-hydroxy-5-keto-valerate

> <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);/q;+1/p-1/t3-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LPUQAYUQRXPFSQ-DFWYDOINSA-M

> <PUBCHEM_EXACT_MASS>
169.035102

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8NNaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
169.111089

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)[C@@H](C(=O)[O-])N.[Na+]

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.035102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8  6  6

$$$$