116802
  -OEChem-04192415492D

 77 74  0     0  0  0  0  0  0999 V2000
    3.1350    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    5.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    5.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    5.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    5.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0666    6.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5335    5.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    5.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    5.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    9.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    9.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   10.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   10.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   10.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   10.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    9.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    9.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    9.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    9.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072    5.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    6.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    6.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   10.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   10.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412    9.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   10.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212   10.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   10.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 74  1  0  0  0  0
  2 16  1  0  0  0  0
  2 75  1  0  0  0  0
  3 28  1  0  0  0  0
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  4 28  2  0  0  0  0
  5 29  1  0  0  0  0
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 27 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
116802

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAFAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid

> <PUBCHEM_IUPAC_NAME>
decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid;caprylic acid;2,2-dimethylpropane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2.C8H16O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-7H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PDYOTPOJFZAOIS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
420.34508925

> <PUBCHEM_MOLECULAR_FORMULA>
C23H48O6

> <PUBCHEM_MOLECULAR_WEIGHT>
420.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.34508925

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$