70495721
  -OEChem-05132409212D

 49 50  0     0  0  0  0  0  0999 V2000
    5.4641   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.4050    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  3  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>
70495721

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
YYOMXUSLTMTEPJ-UHFFFAOYSA-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=CC(=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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
23  24  1
6  12  8
6  8  8
8  13  8

$$$$