5318042
 OpenBabel05082101102D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5318042

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
48.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAAAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-hexen-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
(E)-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hex-2-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZCHHRLHTBGRGOT-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
100.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C/CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
