15571
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    5.0929   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.2463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8530   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.2463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5472   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -0.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8017    0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503   -0.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7299   -0.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3994    0.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4452    1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5696    1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  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 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15571

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
(2-hexyl-1,3-dioxolan-4-yl)methanol

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-hexyl-1,3-dioxolan-4-yl)methanol

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
TYRXGKKCQUIWGI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
188.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1OCC(O1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1OCC(O1)CO

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4  5  3
7  11  3

$$$$
