53249722
  -OEChem-04192414082D

 42 40  0     0  0  0  0  0  0999 V2000
    5.3429    6.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    9.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    8.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    8.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  1  0  0  0  0
  3 41  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53249722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyDoAAAgCIAiDSCAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;2-tert-butylhydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2.2C2H4O2/c1-10(2,3)8-6-7(11)4-5-9(8)12;2*1-2(3)4/h4-6,11-12H,1-3H3;2*1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
LGZXVUPUMFEWEJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
286.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.32

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  14  8
14  16  8
15  16  8
8  12  8
8  13  8

$$$$