61359
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.5369   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0000    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
    4.2690    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  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61359

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyAIAAAACIAihSgAACAAAgAAAIiAEAAIgIIDKAFRCAIAAggAAIiAcIiMCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isopropylphenyl)acetaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-propan-2-ylphenyl)acetaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-propan-2-ylphenyl)acetaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-(4-propan-2-ylphenyl)acetaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-propan-2-ylphenyl)ethanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-p-cumenylacetaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FSKGFRBHGXIDSA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
162.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3  6  8
3  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$
