5385520
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5385520

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
187

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyAIAAAACIAihSgAACAAAgAAAIiAEAAMgIIDKAERCAIAAggAAIiYcIiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2-benzylidenehexanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-(phenylmethylene)hexanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-2-benzylidenehexanal

>  <PUBCHEM_IUPAC_NAME>
(2E)-2-benzylidenehexanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-2-(phenylmethylidene)hexanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-butyl-3-phenyl-acrolein

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
GFBCBQNBXRPRQD-JLHYYAGUSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
188.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=CC1=CC=CC=C1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C(=C\C1=CC=CC=C1)/C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$
