853433
  DSViewer          3D                             0

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.3041   -2.6568   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    4.6441   -4.0290   -0.0005 O   0  0  0  0  0  0  0  0  0  2
    4.7126    0.1568    0.0004 C   0  0  0  0  0  0  0  0  0  3
    3.5209   -1.9592   -0.0000 C   0  0  0  0  0  0  0  0  0  4
    3.5480   -0.4887    0.0003 C   0  0  0  0  0  0  0  0  0  5
    5.9684   -0.5974    0.0001 C   0  0  0  0  0  0  0  0  0  6
    4.6652   -2.6402   -0.0002 C   0  0  0  0  0  0  0  0  0  7
    5.9454   -1.9287   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    4.7353    1.6182    0.0007 C   0  0  0  0  0  0  0  0  0  9
    5.8974    2.2672    0.0007 C   0  0  0  0  0  0  0  0  0 10
    5.9176    3.7677    0.0010 C   0  0  0  0  0  0  0  0  0 11
    1.1911   -1.7526    0.0002 C   0  0  0  0  0  0  0  0  0 12
    2.6139    0.0731    0.0005 H   0  0  0  0  0  0  0  0  0 13
    6.9217   -0.0688    0.0002 H   0  0  0  0  0  0  0  0  0 14
    6.8801   -2.4895   -0.0003 H   0  0  0  0  0  0  0  0  0 15
    3.7996    2.1772    0.0008 H   0  0  0  0  0  0  0  0  0 16
    6.8337    1.7092    0.0005 H   0  0  0  0  0  0  0  0  0 17
    6.9499    4.1177    0.0010 H   0  0  0  0  0  0  0  0  0 18
    5.4089    4.1382    0.8910 H   0  0  0  0  0  0  0  0  0 19
    5.4088    4.1386   -0.8887 H   0  0  0  0  0  0  0  0  0 20
    0.2608   -2.3206    0.0001 H   0  0  0  0  0  0  0  0  0 21
    1.2326   -1.1242   -0.8896 H   0  0  0  0  0  0  0  0  0 22
    1.2327   -1.1246    0.8902 H   0  0  0  0  0  0  0  0  0 23
    5.5720   -4.3717   -0.0006 H   0  0  0  0  0  0  0  0  0 24
  1  4  1  0  0  0
  1 12  1  0  0  0
  2  7  1  0  0  0
  2 24  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 12 23  1  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>
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>
164.084

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
164.201

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

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

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.084

> <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>
4

> <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

$$$$
