70196131
  -OEChem-05092407522D

 52 52  0     1  0  0  0  0  0999 V2000
   10.6603   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 47  1  0  0  0  0
  3 16  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  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  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70196131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxycarbonylphenoxy)undecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxycarbonylphenoxy)undecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxycarbonylphenoxy)undecanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-methoxycarbonylphenoxy)undecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxycarbonylphenoxy)undecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-carbomethoxyphenoxy)undecanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O5/c1-3-4-5-6-7-8-9-10-17(18(20)21)24-16-13-11-15(12-14-16)19(22)23-2/h11-14,17H,3-10H2,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GODUXYXYNBQJCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
336.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  11  3
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$