5364517
 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
    6.0010    0.3100    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
    6.0010   -0.6900    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
    5.1350   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  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  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 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
  7 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>
5364517

>  <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>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAEAAAAQAAQAAAwAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hept-3-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-hepten-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-hept-3-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
(Z)-hept-3-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hept-3-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hept-3-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3/b5-4-

>  <PUBCHEM_IUPAC_INCHIKEY>
SDZQUCJFTUULJX-PLNGDYQASA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
114.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C\CCO

>  <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

$$$$
