70810047
  -OEChem-05102419302D

 33 34  0     1  0  0  0  0  0999 V2000
    4.5981    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70810047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADQSAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(4-hydroxycyclohexa-2,4-dien-1-yl)ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(4-hydroxy-1-cyclohexa-2,4-dienyl)ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(4-hydroxycyclohexa-2,4-dien-1-yl)ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-[2-(4-hydroxycyclohexa-2,4-dien-1-yl)ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(4-oxidanylcyclohexa-2,4-dien-1-yl)ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(4-hydroxycyclohexa-2,4-dien-1-yl)ethyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3,5-10,15-17H,1-2,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
SHTKDRHQHAQZRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
232.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=C(C=CC1CCC2=CC(=CC(=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C(C=CC1CCC2=CC(=CC(=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  16  8
14  15  8
15  17  8
16  17  8
4  5  3
9  13  8
9  14  8

$$$$