70401687
  -OEChem-05032422022D

 55 56  0     0  0  0  0  0  0999 V2000
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.5000    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
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    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
    6.0010    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    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
    6.0010   -1.0000    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   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 54  1  0  0  0  0
  3 15  1  0  0  0  0
  3 55  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 16 42  1  0  0  0  0
 17 25  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70401687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4OwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-hydroxy-4-pentyl-phenoxy)-2-pentyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-hydroxy-4-pentylphenoxy)-2-pentylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-hydroxy-4-pentylphenoxy)-2-pentylphenol

> <PUBCHEM_IUPAC_NAME>
5-(3-hydroxy-4-pentylphenoxy)-2-pentylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-oxidanyl-4-pentyl-phenoxy)-2-pentyl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amyl-5-(4-amyl-3-hydroxy-phenoxy)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O3/c1-3-5-7-9-17-11-13-19(15-21(17)23)25-20-14-12-18(22(24)16-20)10-8-6-4-2/h11-16,23-24H,3-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFQSLAKSNFDSAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
342.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(C=C(C=C1)OC2=CC(=C(C=C2)CCCCC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(C=C(C=C1)OC2=CC(=C(C=C2)CCCCC)O)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
10  16  8
11  15  8
11  17  8
14  22  8
15  23  8
16  24  8
17  25  8
20  22  8
20  24  8
21  23  8
21  25  8

$$$$