90835
  -OEChem-05112415502D

104103  0     1  0  0  0  0  0999 V2000
   12.3923    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   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
    8.9282    2.2500    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
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    2.2500    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
   23.6506    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2067    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8267    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  3  8  1  0  0  0  0
  3 37  1  0  0  0  0
  4  6  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 10  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 12  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 13  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 14  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 15  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 17  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 16  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 26  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 29  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 20  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 22  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 23  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 24  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 27  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 25  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 26 31  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 28  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 30  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 33  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 30 32  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 31 35  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 32 34  1  0  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 34 36  1  0  0  0  0
 34 97  1  0  0  0  0
 34 98  1  0  0  0  0
 35 99  1  0  0  0  0
 35100  1  0  0  0  0
 35101  1  0  0  0  0
 36102  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-octyldodecyl tetradecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
tetradecanoic acid 2-octyldodecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-octyldodecyl tetradecanoate

> <PUBCHEM_IUPAC_NAME>
2-octyldodecyl tetradecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-octyldodecyl tetradecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid 2-octyldodecyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H68O2/c1-4-7-10-13-16-18-19-20-22-25-28-31-34(35)36-32-33(29-26-23-15-12-9-6-3)30-27-24-21-17-14-11-8-5-2/h33H,4-32H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BGRXBNZMPMGLQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
16

> <PUBCHEM_EXACT_MASS>
508.52193141

> <PUBCHEM_MOLECULAR_FORMULA>
C34H68O2

> <PUBCHEM_MOLECULAR_WEIGHT>
508.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.52193141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
3  5  3

$$$$