94001
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.2788    1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0878    0.8261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5878    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    2.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    2.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    2.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94001

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAACIgZJiKAMRiiMAAkwAEOqAeAwDAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-(p-tolyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-(4-methylphenyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-(4-methylphenyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-(4-methylphenyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-(4-methylphenyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-(p-tolyl)-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-8-3-5-10(6-4-8)11-12-7-9(2)13-11/h3-6,9,11H,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VPBUQMKUEPQXKR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
178.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)C2=CC=C(C=C2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)C2=CC=C(C=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  11  8
10  12  8
3  7  3
4  6  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$
