69982773
  -OEChem-04182408182D

 31 32  0     0  0  0  0  0  0999 V2000
    5.4641    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69982773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOoAADCAAIAABAAAYQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(5-ethyl-2-hydroxy-phenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-(5-ethyl-2-hydroxyphenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(5-ethyl-2-hydroxyphenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-(5-ethyl-2-hydroxyphenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(5-ethyl-2-oxidanyl-phenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(5-ethyl-2-hydroxy-phenyl)resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O3/c1-2-9-3-4-14(17)13(5-9)10-6-11(15)8-12(16)7-10/h3-8,15-17H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FOVGKPQKOHKDCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
230.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  11  8
12  16  8
13  15  8
15  17  8
16  17  8
4  7  8
4  9  8
5  10  8
5  7  8
6  12  8
6  13  8
9  11  8

$$$$