5367536
 OpenBabel05082101102D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 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 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367536

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
57.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAEAAAAQAAQAAEgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hept-4-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-hepten-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-hept-4-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
(Z)-hept-4-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hept-4-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hept-4-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
CUKAXHVLXKIPKF-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
114.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
