221639
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    3.8968    0.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5878    1.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0878    0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1756    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  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  9  2  0  0  0  0
  8 10  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>
221639

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAACIgZJiKAMRiiMAAkwAEOqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dimethyl-2-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-dimethyl-2-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dimethyl-2-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
4,5-dimethyl-2-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dimethyl-2-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dimethyl-2-phenyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-9,11H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KELZBYQXUNVXEU-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>
CC1C(OC(O1)C2=CC=CC=C2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(OC(O1)C2=CC=CC=C2)C

>  <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>
2

>  <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  6  3
4  7  3
8  10  8
8  9  8
9  11  8

$$$$
