69981520
  -OEChem-05092412432D

 34 35  0     0  0  0  0  0  0999 V2000
    2.5369   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  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 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  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
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69981520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOoAADCAAIAABAAAYQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-hydroxy-5-propylphenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2-hydroxy-5-propylphenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-(2-hydroxy-5-propylphenyl)benzene-1,3-diol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O3/c1-2-3-10-4-5-15(18)14(6-10)11-7-12(16)9-13(17)8-11/h4-9,16-18H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JTLGHUCXCWCXAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
244.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

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

$$$$