70590305
  -OEChem-04172420272D

 50 51  0     1  0  0  0  0  0999 V2000
    7.1962    4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6550    0.0000 C   0  0  3  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
    8.9282    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3450    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
    7.1962    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    5.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 47  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  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 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  3  0  0  0
 16 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70590305

> <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>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeIzPDOYAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[3-[4-(carboxymethoxy)phenyl]-3-oxo-prop-1-enyl]phenyl]-2-propanoyloxy-acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]-2-(1-oxopropoxy)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]-2-propanoyloxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]-2-propanoyloxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[3-[4-(2-hydroxy-2-oxoethyloxy)phenyl]-3-oxidanylidene-prop-1-enyl]phenyl]-2-propanoyloxy-ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[3-[4-(carboxymethoxy)phenyl]-3-keto-prop-1-enyl]phenyl]-2-propionyloxy-acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O8/c1-2-20(26)30-21(22(27)28)16-6-3-14(4-7-16)5-12-18(23)15-8-10-17(11-9-15)29-13-19(24)25/h3-12,21H,2,13H2,1H3,(H,24,25)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YPJVBNBWZQWLIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
412.11581759

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O8

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC(C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OCC(=O)O)C(=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>
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  17  3
11  14  8
11  15  8
12  14  8
13  15  8
16  19  1
18  23  8
18  24  8
23  26  8
24  27  8
25  26  8
25  27  8
9  12  8
9  13  8

$$$$