54541619
  -OEChem-04262406172D

 35 34  0     0  0  0  0  0  0999 V2000
    2.5369   -1.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.3054    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.7685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.1946    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.2685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.8054    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.2685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.6946    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.7685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.3054    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.2315    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6412    1.1946    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.0212    2.2685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.8054    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.7315    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.5072    1.6946    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.8872    2.7685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.3054    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.2315    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.0415    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3732    2.1946    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7532    3.2685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  ISO  8  14   2  15   2  16   2  17   2  18   2  19   2  20   2  21   2
M  ISO  8  22   2  23   2  24   2  25   2  26   2  27   2  28   2  29   2
M  ISO  5  30   2  31   2  32   2  33   2  34   2
M  END
> <PUBCHEM_COMPOUND_CID>
54541619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
121

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosadeuterioundecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosadeuterioundecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosadeuterioundecanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosadeuterioundecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosadeuterioundecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosadeuterioundecanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2

> <PUBCHEM_IUPAC_INCHIKEY>
ZDPHROOEEOARMN-SLBGAMDCSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
207.293791605

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
207.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.293791605

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
21

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$