70586795
  -OEChem-05052415252D

 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
    4.8671    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
    4.0010    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6569    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
    2.5981    7.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70586795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyKCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octanoic acid;p-xylene

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid;1,4-xylene

> <PUBCHEM_IUPAC_NAME_MARKUP>
octanoic acid;1,4-xylene

> <PUBCHEM_IUPAC_NAME>
octanoic acid;1,4-xylene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dimethylbenzene;octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid;p-xylene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O2.C8H10/c1-2-3-4-5-6-7-8(9)10;1-7-3-5-8(2)6-4-7/h2-7H2,1H3,(H,9,10);3-6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GUYUTNCXXIMTTH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
250.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
250.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)O.CC1=CC=C(C=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)O.CC1=CC=C(C=C1)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  13  8
11  15  8
12  14  8
12  16  8
13  14  8
15  16  8

$$$$