102895
 OpenBabel05082101102D

 38 37  0  0  1  0  0  0  0  0999 V2000
   10.6603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  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 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  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>
102895

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyldecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyldecanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyldecanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-ethyldecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyldecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylcapric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11(4-2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
WJZIPMQUKSTHLV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.8

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(CC)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(CC)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
6  9  3

$$$$
