62654
 OpenBabel05082101102D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62654

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyAIAAAACIAihSgAACAAAgAAAIiAEAAIgIIDKAERCAIAAggAAIiAcIiMCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-isopropylphenyl)propanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-propan-2-ylphenyl)propanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-propan-2-ylphenyl)propanal

>  <PUBCHEM_IUPAC_NAME>
3-(4-propan-2-ylphenyl)propanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-propan-2-ylphenyl)propanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-p-cumenylpropionaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RLEFOSDUWZYGOS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
176.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.120115

>  <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>
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
4  10  8
4  11  8
6  10  8
7  11  8

$$$$
