23083543
  -OEChem-05102423022D

 35 34  0     0  0  0  0  0  0999 V2000
    0.5369    5.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    6.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    6.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    7.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    7.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    6.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    6.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    7.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    7.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    6.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    6.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23083543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAIyBoAABgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butylbenzene-1,4-diol;methoxymethane

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butylbenzene-1,4-diol;methoxymethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butylbenzene-1,4-diol;methoxymethane

> <PUBCHEM_IUPAC_NAME>
2-tert-butylbenzene-1,4-diol;methoxymethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butylbenzene-1,4-diol;methoxymethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butylhydroquinone;methoxymethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2.C2H6O/c1-10(2,3)8-6-7(11)4-5-9(8)12;1-3-2/h4-6,11-12H,1-3H3;1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IGBGVBPRRLHEHR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
212.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
212.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=C(C=CC(=C1)O)O.COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=C(C=CC(=C1)O)O.COC

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  11  8
11  13  8
12  13  8
5  10  8
5  9  8
9  12  8

$$$$