16063805
 OpenBabel05082101102D

 36 35  0  0  1  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  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
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  1  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
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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  0  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
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7249    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
   10.1042   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  1  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  1  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
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16063805

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADFSggAICCAAABAAIAACQCAIAAAAAAAAAAAFAAAABAAAAAAQCAAAAAAACAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl (2S)-2-(1,1-dimethylpropoxy)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(2-methylbutan-2-yloxy)propanoic acid propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propyl (2<I>S</I>)-2-(2-methylbutan-2-yloxy)propanoate

>  <PUBCHEM_IUPAC_NAME>
propyl (2S)-2-(2-methylbutan-2-yloxy)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl (2S)-2-(2-methylbutan-2-yloxy)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-tert-amyloxypropionic acid propyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O3/c1-6-8-13-10(12)9(3)14-11(4,5)7-2/h9H,6-8H2,1-5H3/t9-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KPUAQAYQMYWKBV-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
202.156895

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.29

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

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

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.156895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
8  1  6

$$$$
