8438
  -OEChem-11232513002D

 17 18  0     0  0  0  0  0  0999 V2000
    6.4103    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -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
    5.4641    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
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8100    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
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548   -0.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    0.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1200    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
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADASgmAMwDoAABACIAihSgAACCAAkIAAIiAEGiMgdJjKENRqgMSIkwBEOqYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzodioxole-5-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-benzodioxole-5-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-benzodioxole-5-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
1,3-benzodioxole-5-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzodioxole-5-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
piperonal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
SATCULPHIDQDRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
150.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
150.13

> <PUBCHEM_SMILES>
C1OC2=C(O1)C=C(C=C2)C=O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1OC2=C(O1)C=C(C=C2)C=O

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.031694049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
4  5  8
4  6  8
5  8  8
6  9  8
8  10  8
9  10  8

$$$$
