68549821
  -OEChem-05042412572D

 34 35  0     0  0  0  0  0  0999 V2000
    6.8671    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1300    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  3  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>
68549821

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
RXELQLWJXGJMBJ-UHFFFAOYSA-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=CC(=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>
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>
10  14  8
11  14  8
12  16  8
13  17  8
15  19  1
16  18  8
17  18  8
5  7  8
5  9  8
7  10  8
8  12  8
8  13  8
9  11  8

$$$$