69161554
  -OEChem-05062405122D

 43 43  0     0  0  0  0  0  0999 V2000
    3.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    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
    6.0981    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 O   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
    4.5981    0.2500    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
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.2500    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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    0.3840    0.0000 C   0  0  0  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   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807    0.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    0.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -0.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -0.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69161554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaMNRqCcSAl4BELqYeLyPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxo-ethyl]propanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate

> <PUBCHEM_IUPAC_NAME>
diethyl 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 2-[2-(3-methoxyphenyl)-2-oxidanylidene-ethyl]-2-oxidanyl-propanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-[2-keto-2-(3-methoxyphenyl)ethyl]malonic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O7/c1-4-22-14(18)16(20,15(19)23-5-2)10-13(17)11-7-6-8-12(9-11)21-3/h6-9,20H,4-5,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PCFPAWRBRGNSOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
324.12090297

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
324.32

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(CC(=O)C1=CC(=CC=C1)OC)(C(=O)OCC)O

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.12090297

> <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  14  8
13  15  8
14  16  8
15  19  8
16  20  8
19  20  8

$$$$