7562
 OpenBabel05082101102D

 24 25  0  0  0  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
    3.7320    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6488    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
    2.8660   -0.3512    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
    3.2121    1.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.5411    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
    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  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 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  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  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7562

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
124

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACwmAMwCIAABACAAiBCAAACAAAgAAAIiAAAAIgZICKAERCiIAAkwAEOiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-1,3-dioxolane

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_NAME>
2-benzyl-1,3-dioxolane

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzyl-1,3-dioxolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10H,6-8H2

>  <PUBCHEM_IUPAC_INCHIKEY>
SSZACLYPEFCREM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
164.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC(O1)CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC(O1)CC2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
