20235207
  -OEChem-04242420092D

 28 26  0     0  0  0  0  0  0999 V2000
    0.0000    3.6200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2505    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0369    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  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 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
20235207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
148

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMDAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;2-tert-butylhydroquinone

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

> <PUBCHEM_IUPAC_INCHIKEY>
IJAGWKOPVKCEFT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
212.07891825

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14Na2O2+2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=C(C=CC(=C1)O)O.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=C(C=CC(=C1)O)O.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.07891825

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  13  8
11  12  8
12  14  8
13  14  8
6  10  8
6  11  8

$$$$