16205756
 OpenBabel05082101102D

 34 34  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  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
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8660    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
    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
    4.5981    1.5000    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
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   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
    3.7690    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.5560    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
    2.8660   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.0369    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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16205756

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
248

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADESAmAAyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkwAEIqYeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,1-dimethyl-2-phenyl-ethyl) (E)-but-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenoic acid (2-methyl-1-phenylpropan-2-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methyl-1-phenylpropan-2-yl) (<I>E</I>)-but-2-enoate

>  <PUBCHEM_IUPAC_NAME>
(2-methyl-1-phenylpropan-2-yl) (E)-but-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methyl-1-phenyl-propan-2-yl) (E)-but-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-but-2-enoic acid (1,1-dimethyl-2-phenyl-ethyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3/b8-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
OKLPIYCKVVLHCP-XBXARRHUSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
218.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(=O)OC(C)(C)CC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C(=O)OC(C)(C)CC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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  13  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
