62911
 OpenBabel05082101102D

 26 26  0  0  1  0  0  0  0  0999 V2000
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62911

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyAIAAAACIAihSgAACAAAgAAAIiAEAAIgIIDKAERCAIAAggAAIiAcIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4-phenyl-butanal

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-phenylbutanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-4-phenylbutanal

>  <PUBCHEM_IUPAC_NAME>
2-methyl-4-phenylbutanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4-phenyl-butanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-phenyl-butyraldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RLFLIPVJQTWXKR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
162.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CC=C1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CC=C1)C=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>
1

>  <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>
10  12  8
11  12  8
3  6  3
5  8  8
5  9  8
8  10  8
9  11  8

$$$$
