14135372
  -OEChem-04232402342D

 52 53  0     1  0  0  0  0  0999 V2000
    6.3301   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    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
    3.7320   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9050    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
    9.7942    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 48  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  2  0  0  0  0
  8 29  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14135372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNNiKGMRqCcCMlwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-propyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenoic acid [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-hydroxy-3-[(<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxy-2-oxidanyl-propyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrylic acid [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O8/c1-28-20-12-16(4-9-19(20)25)6-11-22(27)30-14-18(24)13-29-21(26)10-5-15-2-7-17(23)8-3-15/h2-12,18,23-25H,13-14H2,1H3/b10-5+,11-6+

> <PUBCHEM_IUPAC_INCHIKEY>
GRWHNBXHXKFRHQ-YOYBCKCWSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
414.13146766

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)OCC(COC(=O)C=CC2=CC=C(C=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)OCC(COC(=O)/C=C/C2=CC=C(C=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.13146766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
12  13  8
12  17  8
13  15  8
15  20  8
17  21  8
20  21  8
22  25  8
22  26  8
25  27  8
26  28  8
27  29  8
28  29  8
9  3  3

$$$$
