21057
 OpenBabel05082101102D

 22 21  0  0  1  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  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  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21057

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
59.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgAFAIAAQAAQAAEgAAAEAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hept-1-en-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hepten-3-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hept-1-en-3-ol

>  <PUBCHEM_IUPAC_NAME>
hept-1-en-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hept-1-en-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hept-1-en-3-ol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
PZKFYTOLVRCMOA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
114.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C=C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C=C)O

>  <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>
1

>  <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>
5  1  3

$$$$
