5144
  DSViewer          3D                             0

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.3434    0.9072    0.0001 O   0  0  0  0  0  0  0  0  0  1
    8.2833   -1.3260   -0.0003 O   0  0  0  0  0  0  0  0  0  2
    4.6999    0.6374    0.0005 C   0  0  0  0  0  0  0  0  0  3
    7.0782    0.4756    0.0002 C   0  0  0  0  0  0  0  0  0  4
    7.0432   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  5
    5.8727    1.2789    0.0005 C   0  0  0  0  0  0  0  0  0  6
    3.4200    1.4246    0.0008 C   0  0  0  0  0  0  0  0  0  7
    4.6605   -0.8583    0.0003 C   0  0  0  0  0  0  0  0  0  8
    5.7959   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  9
    9.2243   -0.2340   -0.0002 C   0  0  0  0  0  0  0  0  0 10
    2.2463    0.4880    0.0004 C   0  0  0  0  0  0  0  0  0 11
    1.0072    0.9743    0.0002 C   0  0  0  0  0  0  0  0  0 12
    5.9202    2.3679    0.0007 H   0  0  0  0  0  0  0  0  0 13
    3.3816    2.0522    0.8911 H   0  0  0  0  0  0  0  0  0 14
    3.3816    2.0528   -0.8892 H   0  0  0  0  0  0  0  0  0 15
    3.7010   -1.3754    0.0003 H   0  0  0  0  0  0  0  0  0 16
    5.7838   -2.6536   -0.0001 H   0  0  0  0  0  0  0  0  0 17
    9.8530   -0.2508   -0.8905 H   0  0  0  0  0  0  0  0  0 18
    9.8532   -0.2511    0.8898 H   0  0  0  0  0  0  0  0  0 19
    2.4089   -0.5898    0.0003 H   0  0  0  0  0  0  0  0  0 20
    0.8447    2.0521    0.0003 H   0  0  0  0  0  0  0  0  0 21
    0.1550    0.2947   -0.0000 H   0  0  0  0  0  0  0  0  0 22
  1  4  1  0  0  0
  1 10  1  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5  9  1  0  0  0
  6 13  1  0  0  0
  7 11  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  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>
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>
162.068

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
162.185

> <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>
162.068

> <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

$$$$
