6435914
 OpenBabel05082101102D

 27 27  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
    5.1350    0.7500    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
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    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
    5.1350    1.3700    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
    6.3110    0.7131    0.0000 H   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
    5.6910    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.2500    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 10  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 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435914

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyAIAAAACIAihSgAACAAAgAAAIiAEAAMgIIDKAFRCAIAAggAAIiYcIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-methyl-2-phenyl-pent-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-methyl-2-phenyl-2-pentenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-methyl-2-phenylpent-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-4-methyl-2-phenylpent-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-methyl-2-phenyl-pent-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-methyl-2-phenyl-pent-2-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8-

>  <PUBCHEM_IUPAC_INCHIKEY>
ULRYRAHIBWLZKC-WQLSENKSSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
174.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
11  13  8
12  13  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
