70623316
  -OEChem-05052416022D

 47 47  0     0  0  0  0  0  0999 V2000
    4.2320    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -0.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    0.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    4.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    3.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  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
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70623316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGCMgdJjaMNR6iOSCk4BEOqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2,2-diethoxy-3-(4-ethoxyphenyl)-3-oxo-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-diethoxy-3-(4-ethoxyphenyl)-3-oxopropanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2,2-diethoxy-3-(4-ethoxyphenyl)-3-oxopropanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 2,2-diethoxy-3-(4-ethoxyphenyl)-3-oxopropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2,2-diethoxy-3-(4-ethoxyphenyl)-3-oxidanylidene-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-diethoxy-3-keto-3-p-phenetyl-propionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O6/c1-5-20-14-11-9-13(10-12-14)15(18)17(22-7-3,23-8-4)16(19)21-6-2/h9-12H,5-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
SPUVWTLBPKHEPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
324.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C(=O)C(C(=O)OCC)(OCC)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C(=O)C(C(=O)OCC)(OCC)OCC

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  16  8
14  17  8
15  16  8
15  17  8
9  13  8
9  14  8

$$$$