69261757
  -OEChem-05102419252D

 66 65  0     1  0  0  0  0  0999 V2000
   10.0021    8.1200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1360    7.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    7.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    6.2150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4040    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    7.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    6.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    8.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 66  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 50  1  0  0  0  0
 19 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 21 25  2  0  0  0  0
 21 53  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  2  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
69261757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(4-isobutylphenyl)propanoate;2-(4-isobutylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
sodium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(4-isobutylphenyl)propionate;2-(4-isobutylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C13H18O2.Na/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h2*4-7,9-10H,8H2,1-3H3,(H,14,15);/q;;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UVDCRTMENHTGLM-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
434.24330388

> <PUBCHEM_MOLECULAR_FORMULA>
C26H35NaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.24330388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  22  8
11  23  8
16  24  8
16  25  8
17  26  8
17  27  8
18  28  3
19  29  3
20  24  8
21  25  8
22  26  8
23  27  8

$$$$