10322
 OpenBabel05082101102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.9473    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    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
    7.9917   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10322

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
137

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAACAAADASgmAMwDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNiKEMRqgcCIkwBEOuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzodioxol-5-ylmethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3-benzodioxol-5-ylmethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-benzodioxol-5-ylmethanol

>  <PUBCHEM_IUPAC_NAME>
1,3-benzodioxol-5-ylmethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzodioxol-5-ylmethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
piperonyl alcohol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2

>  <PUBCHEM_IUPAC_INCHIKEY>
BHUIUXNAPJIDOG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
152.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)CO

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

>  <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  7  8
5  8  8
6  7  8
6  9  8
8  9  8

$$$$
