13643985
  -OEChem-05132410132D

 44 44  0     0  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13643985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPQQABAAAIAACCAAIAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-bis(2,2-dimethylpropyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-bis(2,2-dimethylpropyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2,5-bis(2,2-dimethylpropyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(2,2-dimethylpropyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dineopentylhydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2/c1-15(2,3)9-11-7-14(18)12(8-13(11)17)10-16(4,5)6/h7-8,17-18H,9-10H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHQDGTRHFQAIHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
250.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
250.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CC1=CC(=C(C=C1O)CC(C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CC1=CC(=C(C=C1O)CC(C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
15  18  8
16  17  8
7  15  8
7  17  8
8  16  8
8  18  8

$$$$