7211
 OpenBabel05082101102D

 28 27  0  0  1  0  0  0  0  0999 V2000
    5.1350    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7211

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
73.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAFAAAAAAGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethylhexane-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethylhexane-1,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethylhexane-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
2-ethylhexane-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethylhexane-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylhexane-1,3-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RWLALWYNXFYRGW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
146.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C(CC)CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C(CC)CO)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  1  3
3  6  3

$$$$
