163588
 OpenBabel05082101102D

 38 37  0  0  1  0  0  0  0  0999 V2000
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  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>
163588

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpentyl 2-methylpentanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpentanoic acid 2-methylpentyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpentyl 2-methylpentanoate

>  <PUBCHEM_IUPAC_NAME>
2-methylpentyl 2-methylpentanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpentyl 2-methylpentanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylvaleric acid 2-methylpentyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-5-7-10(3)9-14-12(13)11(4)8-6-2/h10-11H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UMFWRNLJDQMTFR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)COC(=O)C(C)CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)COC(=O)C(C)CCC

>  <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  12  3

$$$$
