10474217
  -OEChem-05142407112D

 74 73  0     1  0  0  0  0  0999 V2000
    7.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.5000    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
    6.3301    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2549    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3626    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7426    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 17  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 18  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 20  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 21  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 22  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 24  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 23  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 25  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10474217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethylhexyl hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid octan-3-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
octan-3-yl hexadecanoate

> <PUBCHEM_IUPAC_NAME>
octan-3-yl hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octan-3-yl hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid 1-ethylhexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-22-24(25)26-23(6-3)21-19-8-5-2/h23H,4-22H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GJQLBGWSDGMZKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.7

> <PUBCHEM_EXACT_MASS>
368.365430770

> <PUBCHEM_MOLECULAR_FORMULA>
C24H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.365430770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  19  3

$$$$