70626316
  -OEChem-05142408152D

 54 54  0     0  0  0  0  0  0999 V2000
    8.9282    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4400    0.0000 O   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
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    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
    7.1962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    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
    8.9282   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  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
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 23  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70626316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hexoxycarbonyl-3-hexyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[hexoxy(oxo)methyl]-3-hexylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hexoxycarbonyl-3-hexylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-hexoxycarbonyl-3-hexylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hexoxycarbonyl-3-hexyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hexoxycarbonyl-3-hexyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-3-5-7-9-11-16-15-17(19(21)22)12-13-18(16)20(23)24-14-10-8-6-4-2/h12-13,15H,3-11,14H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JZLBWACZRGTWPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=C(C=CC(=C1)C(=O)O)C(=O)OCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=C(C=CC(=C1)C(=O)O)C(=O)OCCCCCC

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  19  8
17  21  8
19  22  8
21  22  8
9  14  8
9  17  8

$$$$