110260
  -OEChem-04262419402D

 79 76  0     0  0  0  0  0  0999 V2000
    4.8671    0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   12.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8671    7.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2690    8.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   12.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2656    7.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3996    1.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    3.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8705    8.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   11.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   11.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   11.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   11.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1771    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
110260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAFAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2.C8H16O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;6-1-5(2-7,3-8)4-9/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-9H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
GFFYVKLAGBXHIN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
452.33491849

> <PUBCHEM_MOLECULAR_FORMULA>
C23H48O8

> <PUBCHEM_MOLECULAR_WEIGHT>
452.6

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

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

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.33491849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

$$$$