5281787
  -OEChem-05302104262D

 37 38  0     0  0  0  0  0  0999 V2000
    6.0010    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACAAAgIAAIiAAGiMgJJiKCMRKCcAEkwBEJuYeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid 2-phenylethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylethyl (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid phenethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+

> <PUBCHEM_IUPAC_INCHIKEY>
SWUARLUWKZWEBQ-VQHVLOKHSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
284.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
284.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
10  15  8
11  13  8
12  13  8
14  17  8
15  20  8
17  19  8
19  20  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$
