11047
  -OEChem-05142412512D

 46 49  0     0  0  0  0  0  0999 V2000
    4.6660   -2.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    1.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9546    3.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    3.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    4.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -1.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -1.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 32  1  0  0  0  0
 22 26  1  0  0  0  0
 22 33  1  0  0  0  0
 23 27  1  0  0  0  0
 23 34  1  0  0  0  0
 24 28  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 28  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAGgAACAAADQSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgcJjaENRqCMWAk4BEMqYeLyvCuAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2,2-bis(2-hydroxy-4-oxo-chromen-3-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-bis(2-hydroxy-4-oxo-1-benzopyran-3-yl)acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2,2-bis(2-hydroxy-4-oxochromen-3-yl)acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2,2-bis(2-hydroxy-4-oxochromen-3-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2,2-bis(2-oxidanyl-4-oxidanylidene-chromen-3-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-bis(2-hydroxy-4-keto-chromen-3-yl)acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SEGSDVUVOWIWFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
408.08451746

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16O8

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C1=C(OC2=CC=CC=C2C1=O)O)C3=C(OC4=CC=CC=C4C3=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C1=C(OC2=CC=CC=C2C1=O)O)C3=C(OC4=CC=CC=C4C3=O)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.08451746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1  17  8
1  19  8
10  12  8
10  17  8
11  13  8
11  18  8
12  15  8
13  16  8
15  19  8
15  21  8
16  20  8
16  22  8
19  23  8
2  18  8
2  20  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  27  8
26  28  8

$$$$