853433
  -OEChem-11232513102D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8660   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  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
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
853433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqAcCMkwBELuAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxy-4-[(E)-prop-1-enyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-4-[(E)-prop-1-enyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-4-[(<I>E</I>)-prop-1-enyl]phenol

> <PUBCHEM_IUPAC_NAME>
2-methoxy-4-[(E)-prop-1-enyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-[(E)-prop-1-enyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-4-[(E)-prop-1-enyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

> <PUBCHEM_IUPAC_INCHIKEY>
BJIOGJUNALELMI-ONEGZZNKSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
164.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
164.20

> <PUBCHEM_SMILES>
C/C=C/C1=CC(=C(C=C1)O)OC

> <PUBCHEM_CONNECTIVITY_SMILES>
CC=CC1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.083729621

> <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>
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  5  8
3  6  8
4  5  8
4  7  8
6  8  8
7  8  8

$$$$
