230525
 OpenBabel05082101102D

 30 31  0  0  1  0  0  0  0  0999 V2000
    4.6456    0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.0284    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
    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  0  0  0  0  0  0  0  0  0  0
    6.3092    0.9239    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
    2.8660   -0.8080    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
    5.5369    0.4496    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
    3.2121    1.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741    1.5405    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  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 17  1  0  0  0  0
  6  9  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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>
230525

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgZICKAERCiIAAkwAEOiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-dimethyl-2-(phenylmethyl)-1,3-dioxolane

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dimethyl-2-(phenylmethyl)-1,3-dioxolane

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
VMVFTCHLZRRVDJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
192.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OC(O1)CC2=CC=CC=C2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(OC(O1)CC2=CC=CC=C2)C

>  <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>
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  14  8
13  14  8
3  7  3
4  8  3
9  10  8
9  11  8

$$$$
