16219928
 OpenBabel05082101102D

 56 54  0  0  1  0  0  0  0  0999 V2000
    8.0812    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    5.7331    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 52  1  0  0  0  0
  3 22  1  0  0  0  0
  3 56  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  RAD  1   1   2
M  END
>  <PUBCHEM_COMPOUND_CID>
16219928

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
261

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/b12-9+;

>  <PUBCHEM_IUPAC_INCHIKEY>
ZCEUYFQZJDGDEF-NBYYMMLRSA-N

>  <PUBCHEM_EXACT_MASS>
321.240564

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34NaO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
321.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)O)O.[Na]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C/C=C/CCCCCCCC(=O)O)O.[Na]

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.240564

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
7  2  3

$$$$
