20400541
  -OEChem-05102413492D

 44 44  0     0  0  0  0  0  0999 V2000
    2.7680   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    0.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    1.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    1.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  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 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20400541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,1-dipropylbutyl)benzene-1,4-diol

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,1-dipropylbutyl)hydroquinone

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

> <PUBCHEM_IUPAC_INCHIKEY>
JMPZOWCPVYIDTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
250.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
250.38

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(CCC)(CCC)C1=C(C=CC(=C1)O)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>
11  17  8
12  16  8
16  18  8
17  18  8
7  11  8
7  12  8

$$$$