107098
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  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
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107098

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
227

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADhSgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAIgIICKAERCCIAAkgAAIiAeAwOAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,3-dimethyl-3-phenyl-butyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4-methyl-4-phenylpentan-2-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4-methyl-4-phenylpentan-2-yl) acetate

>  <PUBCHEM_IUPAC_NAME>
(4-methyl-4-phenylpentan-2-yl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methyl-4-phenyl-pentan-2-yl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1,3-dimethyl-3-phenyl-butyl) ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
MXIGGIZQUGDKAP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
220.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.31

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(C)(C)C1=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>
10  12  8
11  13  8
12  14  8
13  14  8
5  9  3
6  10  8
6  11  8

$$$$
