5282096
  -OEChem-05062412132D

 22 22  0     0  0  0  0  0  0999 V2000
    2.5369   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJNiKCERKAcAEkwBEJmAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-3-hydroxyprop-1-enyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-3-oxidanylprop-1-enyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-3-hydroxyprop-1-enyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
ZCKDCRKBURQZPT-OWOJBTEDSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
166.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
166.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CCO)O)O

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

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994177

> <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>
4  5  8
4  6  8
5  7  8
6  10  8
7  9  8
9  10  8

$$$$