67512406
  -OEChem-05092404532D

 54 54  0     1  0  0  0  0  0999 V2000
    9.7942   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 51  1  0  0  0  0
  3 14  2  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 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 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67512406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(4-butanoylphenoxy)decanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[4-(1-oxobutyl)phenoxy]decanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(4-butanoylphenoxy)decanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(4-butanoylphenoxy)decanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(4-butanoylphenoxy)decanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(4-butyrylphenoxy)capric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-3-5-6-7-8-9-11-19(20(22)23)24-17-14-12-16(13-15-17)18(21)10-4-2/h12-15,19H,3-11H2,1-2H3,(H,22,23)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUFYNZOUFGESSU-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)C(=O)CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC[C@@H](C(=O)O)OC1=CC=C(C=C1)C(=O)CCC

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  1  6
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8

$$$$