2723816
 OpenBabel05082101102D

 11  9  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
2723816

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
44.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;propanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;propanoate

>  <PUBCHEM_IUPAC_NAME>
sodium;propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;propionate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
JXKPEJDQGNYQSM-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
96.018724

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H5NaO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
96.06

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

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

>  <PUBCHEM_CACTVS_TPSA>
40.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
96.018724

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  2  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
