20400540
  -OEChem-05052401382D

 32 32  0     0  0  0  0  0  0999 V2000
    2.5369    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    0.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20400540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
175

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-ethyl-1-methyl-propyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methylpentan-3-yl)benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methylpentan-3-yl)benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2-(3-methylpentan-3-yl)benzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methylpentan-3-yl)benzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-ethyl-1-methyl-propyl)hydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-4-12(3,5-2)10-8-9(13)6-7-11(10)14/h6-8,13-14H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RTEZKXKUOXIAPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
194.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.27

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <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

$$$$