5370602
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.5369    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  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>
5370602

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyAIAAAACIAihSgAACAAAgAAAIiAEAAMgIIDKAFRCAIAAggAAIiYcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-methyl-2-phenyl-hex-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-methyl-2-phenyl-2-hexenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-methyl-2-phenylhex-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-5-methyl-2-phenylhex-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-methyl-2-phenyl-hex-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-methyl-2-phenyl-hex-2-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-

>  <PUBCHEM_IUPAC_INCHIKEY>
YURDCJXYOLERLO-LCYFTJDESA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
188.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.26

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

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

>  <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  13  8
12  14  8
13  14  8
8  10  8
8  9  8
9  12  8

$$$$
