108335
 OpenBabel05082101102D

 75 74  0  0  1  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6086    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2286    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 19  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 21  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 24  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  2  3  0  0  0
 21 60  1  0  0  0  0
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 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108335

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
500

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgBABIAAQACAAAFgAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-diacetoxypropyl octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid 2,3-diacetyloxypropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-diacetyloxypropyl octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
2,3-diacetyloxypropyl octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-diacetyloxypropyl octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadec-9-enoic acid 2,3-diacetoxypropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KXLSJQTXSAYFDL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.4

>  <PUBCHEM_EXACT_MASS>
440.313789

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H44O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
440.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
78.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.313789

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
21  22  1
26  27  3

$$$$
