108506
 OpenBabel05082101102D

 38 37  0  0  1  0  0  0  0  0999 V2000
    3.7320   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108506

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethyl-1,4-dimethyl-hexyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3,6-dimethyloctan-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,6-dimethyloctan-3-yl acetate

>  <PUBCHEM_IUPAC_NAME>
3,6-dimethyloctan-3-yl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6-dimethyloctan-3-yl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1-ethyl-1,4-dimethyl-hexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-6-10(3)8-9-12(5,7-2)14-11(4)13/h10H,6-9H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JFKHPWLOPZASHC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CCC(C)(CC)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)CCC(C)(CC)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <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>
2

>  <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>
3  9  3
6  10  3

$$$$
