97785
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    4.6456    0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    0.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    2.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    2.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97785

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgZICKAERCiIAAkwAEOiAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-phenylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1-phenylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-phenylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-(1-phenylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-phenylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-phenylethyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SATZAQAJSHXNSJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
178.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1OCCO1)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1OCCO1)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  13  8
3  8  3
5  10  8
5  9  8
9  11  8

$$$$
