16213483
  -OEChem-05102407282D

 44 43  0     0  0  0  0  0  0999 V2000
    2.5369    0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4815    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0185    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    1.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513   -0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713    1.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  ISO  2  14  13  16  13
M  END
> <PUBCHEM_COMPOUND_CID>
16213483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
155

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,2-13C2)tetradecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1,2-13C2)tetradecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1,2-<SUP>13</SUP>C<SUB>2</SUB>)tetradecanoic acid

> <PUBCHEM_IUPAC_NAME>
(1,2-13C2)tetradecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1,2-13C2)tetradecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i13+1,14+1

> <PUBCHEM_IUPAC_INCHIKEY>
TUNFSRHWOTWDNC-SBAVNFSASA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
230.215639802

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC[13CH2][13C](=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.215639802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$