88709
  -OEChem-05072400282D

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   11.5263   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  1 28  1  0  0  0  0
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 27 80  1  0  0  0  0
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 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
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 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecyl dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid hexadecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecyl dodecanoate

> <PUBCHEM_IUPAC_NAME>
hexadecyl dodecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecyl dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid cetyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h3-27H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VWOKINHIVGKNRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
13

> <PUBCHEM_EXACT_MASS>
424.42803102

> <PUBCHEM_MOLECULAR_FORMULA>
C28H56O2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.42803102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$