70530972
  -OEChem-05102419252D

 56 58  0     0  0  0  0  0  0999 V2000
    8.0622   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 26  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 27  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70530972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIqQeA4LwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (Z)-3-(3,5-dibenzyloxyphenyl)but-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-[3,5-bis(phenylmethoxy)phenyl]-2-butenoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (<I>Z</I>)-3-[3,5-bis(phenylmethoxy)phenyl]but-2-enoate

> <PUBCHEM_IUPAC_NAME>
ethyl (Z)-3-[3,5-bis(phenylmethoxy)phenyl]but-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (Z)-3-[3,5-bis(phenylmethoxy)phenyl]but-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(3,5-dibenzoxyphenyl)but-2-enoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26O4/c1-3-28-26(27)14-20(2)23-15-24(29-18-21-10-6-4-7-11-21)17-25(16-23)30-19-22-12-8-5-9-13-22/h4-17H,3,18-19H2,1-2H3/b20-14-

> <PUBCHEM_IUPAC_INCHIKEY>
DUJBGNQGDIIURN-ZHZULCJRSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
402.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)C1=CC(=CC(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C(/C)\C1=CC(=CC(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  18  8
14  19  8
15  20  8
15  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  27  8
23  27  8
24  28  8
25  28  8
5  8  8
5  9  8
6  11  8
6  9  8
7  11  8
7  8  8

$$$$