70422169
  -OEChem-05112422122D

 64 65  0     1  0  0  0  0  0999 V2000
    6.3301   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -6.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 30  1  0  0  0  0
  3 64  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  2  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  2  0  0  0  0
 20 57  1  0  0  0  0
 21 23  2  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70422169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYfKyPCOAQABAAAAAAACAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(3-allyldecoxy)phenoxy]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(3-prop-2-enyldecoxy)phenoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(3-prop-2-enyldecoxy)phenoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-(3-prop-2-enyldecoxy)phenoxy]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(3-prop-2-enyldecoxy)phenoxy]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(3-heptylhex-5-enoxy)phenoxy]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34O4/c1-3-5-6-7-8-11-21(10-4-2)18-19-29-23-14-16-24(17-15-23)30-25-13-9-12-22(20-25)26(27)28/h4,9,12-17,20-21H,2-3,5-8,10-11,18-19H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WQOURZASCWNKDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
410.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(CCOC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(CCOC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O)CC=C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  6  3

$$$$