69982815
  -OEChem-04242420242D

 28 29  0     0  0  0  0  0  0999 V2000
    3.7320    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69982815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOoAADCAAIAABAAAYQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-hydroxy-3-methyl-phenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-hydroxy-3-methylphenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-hydroxy-3-methylphenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-(4-hydroxy-3-methylphenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-methyl-4-oxidanyl-phenyl)benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-hydroxy-3-methyl-phenyl)resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O3/c1-8-4-9(2-3-13(8)16)10-5-11(14)7-12(15)6-10/h2-7,14-16H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TZGPFENNKIQVDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
216.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
216.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C2=CC(=CC(=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C2=CC(=CC(=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  14  8
11  13  8
13  16  8
14  16  8
4  6  8
4  8  8
5  10  8
5  11  8
6  7  8
7  9  8
8  12  8
9  12  8

$$$$