69310
  -OEChem-05302104182D

101100  0     0  0  0  0  0  0999 V2000
   13.2583    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    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
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8530    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9966    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5388   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5851    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3267    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6540    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2742   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2286    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6086    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4 34  2  0  0  0  0
  5 35  2  0  0  0  0
  6 36  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
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  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 17  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
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 12 51  1  0  0  0  0
 13 19  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 22  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 20  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 21  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 23  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 24  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 25  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 26  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 27  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 28  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 29  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
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 24 75  1  0  0  0  0
 25 34  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 35  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 36  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 37  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 38  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 39  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 88  1  0  0  0  0
 32 89  1  0  0  0  0
 32 90  1  0  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
32

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-di(decanoyloxy)propyl decanoate

> <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid 2,3-bis(1-oxodecoxy)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-di(decanoyloxy)propyl decanoate

> <PUBCHEM_IUPAC_NAME>
2,3-di(decanoyloxy)propyl decanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-di(decanoyloxy)propyl decanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid 2,3-dicapryloxypropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LADGBHLMCUINGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
12.2

> <PUBCHEM_EXACT_MASS>
554.45463969

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O6

> <PUBCHEM_MOLECULAR_WEIGHT>
554.8

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

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

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.45463969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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

$$$$
