69703786
  -OEChem-05092409462D

 57 59  0     1  0  0  0  0  0999 V2000
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69703786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAACAAADRSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaENR6CeSCk4BELqYeLzPDOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetoxy-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetyloxy-3-(4-methoxyphenyl)-4-oxo-4-(4-phenylmethoxyphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-acetyloxy-3-(4-methoxyphenyl)-4-oxo-4-(4-phenylmethoxyphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetyloxy-3-(4-methoxyphenyl)-4-oxo-4-(4-phenylmethoxyphenyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetyloxy-3-(4-methoxyphenyl)-4-oxidanylidene-4-(4-phenylmethoxyphenyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetoxy-4-(4-benzoxyphenyl)-4-keto-3-(4-methoxyphenyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24O7/c1-17(27)33-25(26(29)30)23(19-8-12-21(31-2)13-9-19)24(28)20-10-14-22(15-11-20)32-16-18-6-4-3-5-7-18/h3-15,23,25H,16H2,1-2H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
APWPGJLVTHPIFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
448.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC(C(C1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC(C(C1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  13  8
10  14  8
12  18  8
12  19  8
13  16  8
14  17  8
16  20  8
17  20  8
18  21  8
19  22  8
21  23  8
22  23  8
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  11  3
9  15  3

$$$$