70603218
  -OEChem-05132418222D

 44 43  0     0  0  0  0  0  0999 V2000
    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    9.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    7.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    6.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    8.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    7.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    9.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 36  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70603218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octanoic acid;2-phenylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid;2-phenylacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
octanoic acid;2-phenylacetic acid

> <PUBCHEM_IUPAC_NAME>
octanoic acid;2-phenylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octanoic acid;2-phenylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid;2-phenylacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2.C8H16O2/c9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10/h1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
KFRPXSYXYLZSPQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
280.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
280.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)O.C1=CC=C(C=C1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)O.C1=CC=C(C=C1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$