70438844
  -OEChem-05092400522D

 34 35  0     0  0  0  0  0  0999 V2000
    3.7320    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    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    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    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
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    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
    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
    2.8660   -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
    3.7320    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    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
    3.7320   -3.3100    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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70438844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAAyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4OwOgAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2-isopropylphenoxy)benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-propan-2-ylphenoxy)benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2-propan-2-ylphenoxy)benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-(2-propan-2-ylphenoxy)benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2-propan-2-ylphenoxy)benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-isopropylphenoxy)resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O3/c1-10(2)14-5-3-4-6-15(14)18-13-8-11(16)7-12(17)9-13/h3-10,16-17H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OYHYNIDAHGGBBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
244.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC=C1OC2=CC(=CC(=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC=C1OC2=CC(=CC(=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
11  12  8
13  14  8
13  15  8
14  17  8
15  16  8
16  18  8
17  18  8
5  6  8
5  9  8
6  10  8
9  11  8

$$$$