70588913
  -OEChem-04232422492D

 50 51  0     1  0  0  0  0  0999 V2000
    3.7320   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    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
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    5.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    5.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    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 17  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  4 49  1  0  0  0  0
  5 22  2  0  0  0  0
  6 25  2  0  0  0  0
  7 30  1  0  0  0  0
  7 50  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70588913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaMNR6CeSCl4BELqYeIzLDOYAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-oxo-prop-1-enyl]phenyl]methoxy]-2-methyl-3-oxo-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]methoxy]-2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-[(<I>E</I>)-3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]methoxy]-2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]methoxy]-2-methyl-3-oxopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[(E)-3-[4-(2-hydroxy-2-oxoethyloxy)phenyl]-3-oxidanylidene-prop-1-enyl]phenyl]methoxy]-2-methyl-3-oxidanylidene-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-keto-prop-1-enyl]benzyl]oxy-3-keto-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O8/c1-14(21(26)27)22(28)30-12-16-4-2-15(3-5-16)6-11-19(23)17-7-9-18(10-8-17)29-13-20(24)25/h2-11,14H,12-13H2,1H3,(H,24,25)(H,26,27)/b11-6+

> <PUBCHEM_IUPAC_INCHIKEY>
WNIPJFWOOLFAHB-IZZDOVSWSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
412.11581759

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O8

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)C(=O)OCC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)C(=O)OCC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.11581759

> <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>
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>
11  15  8
11  16  8
12  19  3
13  15  8
14  16  8
20  23  8
20  24  8
23  27  8
24  28  8
26  27  8
26  28  8
9  13  8
9  14  8

$$$$