74977
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  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
  3  7  1  0  0  0  0
  4 15  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
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74977

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADgCgmAIyCIAABACIAiDSCAACAAAgAAAIiAEACIgIJiKAMRiCMAAkwAEIqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid (phenylmethyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_NAME>
benzyl 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid benzyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QCFKLVCBTZKWGY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
192.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)OCC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)OCC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  12  8
11  13  8
12  14  8
13  14  8
9  10  8
9  11  8

$$$$
