25240476
  -OEChem-04162419522D

 44 43  0     1  0  0  0  0  0999 V2000
    2.5369    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2685    0.0000 O   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
    8.5991    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.7315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.1946    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.2685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.1115    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.3054    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.7685    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.9713    0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513    1.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0785    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  1  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  5  35   2  36   2  37   2  39   2  40   2
M  END
> <PUBCHEM_COMPOUND_CID>
25240476

> <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>
(13R)-2,2,3,3,13-pentadeuteriotetradecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(13R)-2,2,3,3,13-pentadeuteriotetradecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(13<I>R</I>)-2,2,3,3,13-pentadeuteriotetradecanoic acid

> <PUBCHEM_IUPAC_NAME>
(13R)-2,2,3,3,13-pentadeuteriotetradecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(13R)-2,2,3,3,13-pentadeuteriotetradecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13R)-2,2,3,3,13-pentadeuteriomyristic 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)/i2D,12D2,13D2/t2-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUNFSRHWOTWDNC-BCKSWZEESA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
233.240313861

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
233.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.240313861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  5

$$$$