11389746
  -OEChem-03292509362D

 25 25  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
    6.3301    1.5950    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
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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
    3.7320    1.0950    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    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    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
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2973    0.0000 H   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
    3.1951   -1.5950    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
    6.8671    1.2850    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
    1.4631    0.7850    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
    3.1951   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  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
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11389746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqAcCMlwBULuAeA4LwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-3-methoxy-benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-5-prop-2-enylbenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methoxy-5-prop-2-enylbenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3-methoxy-5-prop-2-enylbenzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-5-prop-2-enyl-benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-3-methoxy-pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-3-4-7-5-8(11)10(12)9(6-7)13-2/h3,5-6,11-12H,1,4H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BHIIRUKUMCZDIB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
180.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
180.20

> <PUBCHEM_SMILES>
COC1=CC(=CC(=C1O)O)CC=C

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)O)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)O)CC=C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644241

> <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>
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>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
