5368491
 OpenBabel05082101102D

 35 35  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5368491

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
178

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgINCKAERCAcAAkgAAImAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2-benzylideneheptan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-(phenylmethylene)-1-heptanol

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

>  <PUBCHEM_IUPAC_NAME>
(2E)-2-benzylideneheptan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-2-(phenylmethylidene)heptan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-amyl-3-phenyl-prop-2-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
LIPHCKNQPJXUQF-SDNWHVSQSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
204.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=CC1=CC=CC=C1)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C(=C\C1=CC=CC=C1)/CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8

$$$$
