70611089
  -OEChem-05042416512D

 47 47  0     1  0  0  0  0  0999 V2000
    6.3301    3.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  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 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70611089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDaAFRCCIAAl4AEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(4-cyclohexylphenyl)-3-propoxy-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-(4-cyclohexylphenyl)-3-propoxypropanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-(4-cyclohexylphenyl)-3-propoxypropanoate

> <PUBCHEM_IUPAC_NAME>
sodium;2-(4-cyclohexylphenyl)-3-propoxypropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-(4-cyclohexylphenyl)-3-propoxy-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(4-cyclohexylphenyl)-3-propoxy-propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O3.Na/c1-2-12-21-13-17(18(19)20)16-10-8-15(9-11-16)14-6-4-3-5-7-14;/h8-11,14,17H,2-7,12-13H2,1H3,(H,19,20);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
JZFNOXKUOIJNOY-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
312.17013894

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25NaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOCC(C1=CC=C(C=C1)C2CCCCC2)C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOCC(C1=CC=C(C=C1)C2CCCCC2)C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.17013894

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
17  18  3

$$$$