236687
 OpenBabel05082101102D

 30 31  0  0  1  0  0  0  0  0999 V2000
    3.8366    1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.1920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8147    1.8944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    0.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    2.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    0.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    3.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4280    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  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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>
236687

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADRSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgZICKAERCiIAAkwAEOiAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KHLVXMUGPANNQD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
192.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <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>
3

>  <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
3  2  3
4  8  3
5  9  3
7  10  8
7  11  8

$$$$
