21895
 OpenBabel05082101102D

 28 29  0  0  1  0  0  0  0  0999 V2000
    3.8366    1.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.5590    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3565    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    2.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    0.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    3.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    2.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    3.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  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
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21895

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
166

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSwmAMwCIAABgCAAiBCAAACAAAgAAAIiAAAAIgZMCKAERCiYAAlwAEPiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-benzyl-1,3-dioxolan-4-yl)methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
[2-(phenylmethyl)-1,3-dioxolan-4-yl]methanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-benzyl-1,3-dioxolan-4-yl)methanol

>  <PUBCHEM_IUPAC_NAME>
(2-benzyl-1,3-dioxolan-4-yl)methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(phenylmethyl)-1,3-dioxolan-4-yl]methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-benzyl-1,3-dioxolan-4-yl)methanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

>  <PUBCHEM_IUPAC_INCHIKEY>
ZPENOSKWEKGDCX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
194.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC(O1)CC2=CC=CC=C2)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC(O1)CC2=CC=CC=C2)CO

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.094294

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

$$$$
