57523740
  -OEChem-04172421542D

 66 66  0     1  0  0  0  0  0999 V2000
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    6.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 66  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 19  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 20  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 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 21  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 25  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  2  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57523740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeKyPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-octanoylphenoxy)decanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(1-oxooctyl)phenoxy]decanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-octanoylphenoxy)decanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-octanoylphenoxy)decanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-octanoylphenoxy)decanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-caprylylphenoxy)capric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O4/c1-3-5-7-9-11-13-18-23(24(26)27)28-21-16-14-15-20(19-21)22(25)17-12-10-8-6-4-2/h14-16,19,23H,3-13,17-18H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AZGOJQFAEMXDTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
390.27700969

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
390.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(C(=O)O)OC1=CC=CC(=C1)C(=O)CCCCCCC

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.27700969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
22  24  8
22  26  8
23  24  8
23  27  8
26  28  8
27  28  8
11  9  3

$$$$