160065
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  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
    4.7320    1.0000    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
    2.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  8  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 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160065

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADESAmAAyCIAABACIAiDSCAACAAAgAAAIiAAAAIgIICKAERCCIAAkgAAIiAeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethyl-1-methyl-3-phenyl-propyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (3-methyl-1-phenylpentan-3-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3-methyl-1-phenylpentan-3-yl) acetate

>  <PUBCHEM_IUPAC_NAME>
(3-methyl-1-phenylpentan-3-yl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methyl-1-phenyl-pentan-3-yl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1-ethyl-1-methyl-3-phenyl-propyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-4-14(3,16-12(2)15)11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HIWRBTFSEFIZNE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
220.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(CCC1=CC=CC=C1)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(CCC1=CC=CC=C1)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
11  13  8
12  14  8
13  16  8
14  16  8
3  7  3
9  11  8
9  12  8

$$$$
