1549045
  -OEChem-10112121002D

 27 27  0     0  0  0  0  0  0999 V2000
    2.8660   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGiIgNJiKEMRqAMCIkwBEKqAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dimethoxy-4-[(<I>Z</I>)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME>
1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-

> <PUBCHEM_IUPAC_INCHIKEY>
NNWHUJCUHAELCL-PLNGDYQASA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
178.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=C(C=C1)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\C1=CC(=C(C=C1)OC)OC

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  7  8
4  5  8
4  6  8
5  8  8
7  8  8

$$$$
