11971259
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.2788   -0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.3126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5878   -1.2262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6756    1.1217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5878   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -1.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    2.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    2.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    1.5187    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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11971259

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAAAAAAiQAAAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanol

>  <PUBCHEM_IUPAC_NAME>
1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O3/c1-5-4-9-7(3,10-5)6(2)8/h5-6,8H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZLBNMXMVFWMHAV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
146.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)(C)C(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)(C)C(C)O

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
6  3  3
4  8  3
5  9  3

$$$$
