70396338
  -OEChem-04262410062D

 44 45  0     0  0  0  0  0  0999 V2000
    8.9282    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3450    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
   10.6603    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70396338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJzKGMRqCeiClwBUIuAeI5vwOoAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-ethyl O5-(5-hydroxy-2-phenyl-phenyl) pentanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
pentanedioic acid O1-ethyl ester O5-(5-hydroxy-2-phenylphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>O</I>-ethyl 5-<I>O</I>-(5-hydroxy-2-phenylphenyl) pentanedioate

> <PUBCHEM_IUPAC_NAME>
1-O-ethyl 5-O-(5-hydroxy-2-phenylphenyl) pentanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O1-ethyl O5-(5-oxidanyl-2-phenyl-phenyl) pentanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glutaric acid O1-ethyl ester O5-(5-hydroxy-2-phenyl-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O5/c1-2-23-18(21)9-6-10-19(22)24-17-13-15(20)11-12-16(17)14-7-4-3-5-8-14/h3-5,7-8,11-13,20H,2,6,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SCQRLULRANZSDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
328.13107373

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O5

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCCC(=O)OC1=C(C=CC(=C1)O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCCC(=O)OC1=C(C=CC(=C1)O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.13107373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  15  8
12  18  8
12  19  8
13  17  8
15  16  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
9  10  8
9  13  8

$$$$