11830590
 OpenBabel05082101102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11830590

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
213

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADUSAmAAyCIAABACIAiDSCAACAAAgAAAIiAEACIgIJiKAMRiCMAAkwAEIqAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-methyl-1-phenyl-ethyl) 2-methylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid 2-phenylpropan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylpropan-2-yl 2-methylpropanoate

>  <PUBCHEM_IUPAC_NAME>
2-phenylpropan-2-yl 2-methylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylpropan-2-yl 2-methylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid cumyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LQOHUFIIIKBPQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
206.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.28

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
10  14  8
13  15  8
14  15  8
4  10  8
4  9  8
9  13  8

$$$$
