22367351
  -OEChem-05102419392D

 70 70  0     0  0  0  0  0  0999 V2000
    6.5380    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580    7.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    6.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    5.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    5.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260    8.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 55  1  0  0  0  0
  2 16  1  0  0  0  0
  2 56  1  0  0  0  0
  3 26  1  0  0  0  0
  3 69  1  0  0  0  0
  4 28  1  0  0  0  0
  4 70  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 66  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22367351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPwQABAAAIAACCAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-bis(1,1-dimethylpropyl)benzene-1,4-diol;2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol;2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol;2-<I>tert</I>-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol;2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol;2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butylhydroquinone;2,5-ditert-amylhydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2.C10H14O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2;1-10(2,3)8-6-7(11)4-5-9(8)12/h9-10,17-18H,7-8H2,1-6H3;4-6,11-12H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AEUVXDHFUSTFEL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
416.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C26H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
416.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O.CC(C)(C)C1=C(C=CC(=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O.CC(C)(C)C1=C(C=CC(=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.29265975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  18  8
16  17  8
22  26  8
22  27  8
26  29  8
27  28  8
28  30  8
29  30  8
7  15  8
7  17  8
8  16  8
8  18  8

$$$$