70494678
  -OEChem-05112412502D

 49 50  0     0  0  0  0  0  0999 V2000
    4.5981   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.3100    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
    1.3800   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3800    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
    4.9272    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 25  1  0  0  0  0
  3 49  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  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 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70494678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqCOCClwBEIuYeAwKAOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O4/c1-2-6-18-7-3-4-8-20(18)25-16-5-15-24-19-12-9-17(10-13-19)11-14-21(22)23/h3-4,7-14H,2,5-6,15-16H2,1H3,(H,22,23)/b14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
YYOMXUSLTMTEPJ-SDNWHVSQSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
340.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC=CC=C1OCCCOC2=CC=C(C=C2)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC=CC=C1OCCCOC2=CC=C(C=C2)/C=C/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.16745924

> <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>
1

> <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>
12  15  8
13  16  8
15  16  8
17  18  8
17  19  8
18  21  8
19  22  8
20  21  8
20  22  8
6  12  8
6  8  8
8  13  8

$$$$