23662384
 OpenBabel05082101102D

 16 13  0  0  0  0  0  0  0  0999 V2000
    3.1350    1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4335    5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    6.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    5.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23662384

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
65.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;acetic acid;acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;acetic acid;acetate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;acetic acid;acetate

>  <PUBCHEM_IUPAC_NAME>
sodium;acetic acid;acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;ethanoic acid;ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;acetic acid;acetate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
BHZOKUMUHVTPBX-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
142.024203

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7NaO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.09

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O.CC(=O)[O-].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
77.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.024203

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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  2  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
