5312805
  -OEChem-05302104272D

 39 38  0     1  0  0  0  0  0999 V2000
    9.7942   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  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 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAFIAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-hydroxydodecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-hydroxydodecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-hydroxydodecanoic acid

> <PUBCHEM_IUPAC_NAME>
(3S)-3-hydroxydodecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-oxidanyldodecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-hydroxylauric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MUCMKTPAZLSKTL-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
216.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
216.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC[C@@H](CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5

$$$$
