23689119
 OpenBabel05082101102D

 22 19  0  0  1  0  0  0  0  0999 V2000
    3.0739    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.5380    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6720    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9399    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9  7  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23689119

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(4S)-4-amino-5-hydroxy-5-oxo-pentanoate;hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;(4S)-4-amino-5-hydroxy-5-oxopentanoate;hydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(4<I>S</I>)-4-amino-5-hydroxy-5-oxopentanoate;hydrate

>  <PUBCHEM_IUPAC_NAME>
sodium;(4S)-4-amino-5-hydroxy-5-oxopentanoate;hydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoate;hydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(4S)-4-amino-5-hydroxy-5-keto-valerate;hydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO4.Na.H2O/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;1H2/q;+1;/p-1/t3-;;/m0../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GJBHGUUFMNITCI-QTNFYWBSSA-M

>  <PUBCHEM_EXACT_MASS>
187.045667

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10NNaO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
187.13

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

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

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.045667

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  3  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
9  7  6

$$$$
