57429407
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.2500    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
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    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
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.8577    0.0000 H   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
    6.5380   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57429407

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
178

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADgCgmAIyAIAAAACIAihSgAACAAAgAAAIiAEAAIgIIDKAERCAIAAggAAIiAcIiMCPgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-tert-butylphenyl)propanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(3-tert-butylphenyl)propanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-<I>tert</I>-butylphenyl)propanal

>  <PUBCHEM_IUPAC_NAME>
3-(3-tert-butylphenyl)propanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-tert-butylphenyl)propanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-tert-butylphenyl)propionaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O/c1-13(2,3)12-8-4-6-11(10-12)7-5-9-14/h4,6,8-10H,5,7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
APFNXQQLJSEQBM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
190.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.28

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.135765

>  <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>
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>
11  12  8
3  7  8
3  9  8
7  8  8
8  11  8
9  12  8

$$$$
