64805
 OpenBabel05082101102D

 26 27  0  0  1  0  0  0  0  0999 V2000
    8.1424    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -0.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    0.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64805

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADQSgmAMyDoAABACIAihSgAACCAAgIAAIiAEGiIgdJjKEMRqgMCIkwBEOqAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzodioxol-5-yl)-2-methyl-propanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzodioxol-5-yl)-2-methylpropanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzodioxol-5-yl)-2-methylpropanal

>  <PUBCHEM_IUPAC_NAME>
3-(1,3-benzodioxol-5-yl)-2-methylpropanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-5-yl)-2-methyl-propanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzodioxol-5-yl)-2-methyl-propionaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BOPPSUHPZARXTH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.2

>  <PUBCHEM_EXACT_MASS>
192.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC2=C(C=C1)OCO2)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC2=C(C=C1)OCO2)C=O

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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
5  11  3
6  7  8
6  9  8
7  8  8
8  10  8
9  12  8

$$$$
