10231
 OpenBabel05082101102D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.4103    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    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
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   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
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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
    6.9939    0.0000    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
    2.0000    0.5000    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
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10231

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
243

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADASAmAMyDoAABACAAiBCAAACCAAgIAAIiAAGiIgdJyKEMRqgMCIlwBUOqAfA4LwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-allyl-4,5-dimethoxy-1,3-benzodioxole

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole

>  <PUBCHEM_IUPAC_NAME>
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-allyl-4,5-dimethoxy-1,3-benzodioxole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LIKYNOPXHGPMIH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
222.089209

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1CC=C)OCO2)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1CC=C)OCO2)OC

>  <PUBCHEM_CACTVS_TPSA>
36.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.089209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
5  10  8
5  8  8
6  7  8
6  9  8
7  10  8
8  9  8

$$$$
