10659
 OpenBabel05082101102D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.2764    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    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  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  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>
10659

>  <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>
5-allyl-4,7-dimethoxy-1,3-benzodioxole

>  <PUBCHEM_IUPAC_CAS_NAME>
4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

>  <PUBCHEM_IUPAC_NAME>
4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-4,7-dimethoxy-1,3-benzodioxole

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

>  <PUBCHEM_IUPAC_INCHIKEY>
QQRSPHJOOXUALR-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=C2C(=C(C(=C1)CC=C)OC)OCO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=C(C(=C1)CC=C)OC)OCO2

>  <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  8  8
7  9  8
9  10  8

$$$$
