10850
 OpenBabel05082101102D

 83 82  0  0  0  0  0  0  0  0999 V2000
   11.5263    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    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
   14.9904    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    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
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    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
   18.4545    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 17  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 18  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 19  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 23  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 21  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 22  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 24  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 25  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 28  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 60  1  0  0  0  0
 21 29  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 30  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 31  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 32  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 33  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10850

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
461

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-di(octanoyloxy)propyl octanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid 2,3-bis(1-oxooctoxy)propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-di(octanoyloxy)propyl octanoate

>  <PUBCHEM_IUPAC_NAME>
2,3-di(octanoyloxy)propyl octanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-di(octanoyloxy)propyl octanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid 2,3-dicaprylyloxypropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VLPFTAMPNXLGLX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.9

>  <PUBCHEM_EXACT_MASS>
470.360739

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H50O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
470.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
78.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.360739

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <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

$$$$
