70469693
  -OEChem-05102409592D

 37 37  0     0  0  0  0  0  0999 V2000
    0.5369    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   10.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    6.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    9.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   10.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    9.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    9.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   10.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2  8  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70469693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwLAOgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethylbenzene-1,4-diol;2-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethylbenzene-1,4-diol;2-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethylbenzene-1,4-diol;2-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2,3-dimethylbenzene-1,4-diol;2-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethylbenzene-1,4-diol;2-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dimethylhydroquinone;2-methylhydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O2.C7H8O2/c1-5-6(2)8(10)4-3-7(5)9;1-5-4-6(8)2-3-7(5)9/h3-4,9-10H,1-2H3;2-4,8-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XGJRJHOFHWJLDO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
262.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)O)O.CC1=C(C=CC(=C1C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)O)O.CC1=C(C=CC(=C1C)O)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
13  14  8
13  15  8
14  17  8
15  16  8
16  19  8
17  19  8
5  6  8
5  7  8
6  8  8
7  11  8
8  12  8

$$$$