30916
  -OEChem-05032423392D

 80 79  0     0  0  0  0  0  0999 V2000
    8.9282    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 O   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
   17.5885    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4545    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3205    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7287   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4675   -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 25  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
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 23 26  1  0  0  0  0
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 23 70  1  0  0  0  0
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 24 72  1  0  0  0  0
 26 28  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octyl octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid octyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
octyl octadecanoate

> <PUBCHEM_IUPAC_NAME>
octyl octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octyl octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid octyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IIGMITQLXAGZTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
11.9

> <PUBCHEM_EXACT_MASS>
396.396730897

> <PUBCHEM_MOLECULAR_FORMULA>
C26H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
396.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.396730897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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

$$$$