68549819
  -OEChem-05092417142D

 34 35  0     0  0  0  0  0  0999 V2000
    5.4641   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68549819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeCClwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2-benzyloxy-4-hydroxy-phenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-2-phenylmethoxyphenyl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(4-hydroxy-2-phenylmethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-2-phenylmethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-oxidanyl-2-phenylmethoxy-phenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-benzoxy-4-hydroxy-phenyl)acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O4/c17-14-8-6-13(7-9-16(18)19)15(10-14)20-11-12-4-2-1-3-5-12/h1-10,17H,11H2,(H,18,19)/b9-7+

> <PUBCHEM_IUPAC_INCHIKEY>
RXELQLWJXGJMBJ-VQHVLOKHSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
270.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=C(C=CC(=C2)O)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=C(C=CC(=C2)O)/C=C/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  14  8
11  14  8
12  16  8
13  17  8
16  18  8
17  18  8
5  7  8
5  9  8
7  10  8
8  12  8
8  13  8
9  11  8

$$$$