23672308
 OpenBabel05082101102D

 19 17  0  0  1  0  0  0  0  0999 V2000
    6.3301    1.5600    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  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  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  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   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23672308

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <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_MARKUP>
sodium;(2<I>S</I>)-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>
169.11

>  <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_NONSTANDARDBOND>
1  2  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
8  6  6

$$$$
