110956
  -OEChem-05062406442D

113112  0     1  0  0  0  0  0999 V2000
    8.9282   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4282   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9904    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45112  1  0  0  0  0
 45113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
32

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAFAAAAAAGIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethylhexanoic acid [3-(2-ethyl-1-oxohexoxy)-2,2-bis[(2-ethyl-1-oxohexoxy)methyl]propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate

> <PUBCHEM_IUPAC_NAME>
[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylhexanoic acid [3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
DRRMRHKHTQRWMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
11.3

> <PUBCHEM_EXACT_MASS>
640.49141912

> <PUBCHEM_MOLECULAR_FORMULA>
C37H68O8

> <PUBCHEM_MOLECULAR_WEIGHT>
640.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
640.49141912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
14  26  3
15  27  3
16  28  3
17  29  3

$$$$