5144
 OpenBabel05082101102D

 22 23  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
    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
    3.7320    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
    5.4641   -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
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    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
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    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
    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  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  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5144

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
167

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADASAmAMwDoAABACAAiBCAAACCAAgIAAIiAAGiIgdJiKEMRqgMCIkwBEOqAeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
safrole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
ZMQAAUBTXCXRIC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
162.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1=CC2=C(C=C1)OCO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1=CC2=C(C=C1)OCO2

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3  6  8
3  8  8
4  5  8
4  6  8
5  9  8
8  9  8

$$$$
