6317938
  -OEChem-06201304322D

 49 51  0     1  0  0  0  0  0999 V2000
    9.8744    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    3.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4580   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -3.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4580    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480   -1.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0780   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4211   -3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2680   -3.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4950   -2.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 27  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  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
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6317938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAAAAAADBSgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGCMgNJzaENR6COWCl4BUKqYeI7LzOYAAACAAIAADAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[(Z)-[6-(2-ethoxy-1-methyl-2-oxo-ethoxy)-3-oxo-benzofuran-2-ylidene]methyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(Z)-[6-(1-ethoxy-1-oxopropan-2-yl)oxy-3-oxo-2-benzofuranylidene]methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 4-[(Z)-[6-(1-ethoxy-1-oxopropan-2-yl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[(Z)-[6-(1-ethoxy-1-oxidanylidene-propan-2-yl)oxy-3-oxidanylidene-1-benzofuran-2-ylidene]methyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(Z)-[6-(2-ethoxy-2-keto-1-methyl-ethoxy)-3-keto-coumaran-2-ylidene]methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O7/c1-4-27-21(24)13(2)28-16-9-10-17-18(12-16)29-19(20(17)23)11-14-5-7-15(8-6-14)22(25)26-3/h5-13H,4H2,1-3H3/b19-11-

> <PUBCHEM_IUPAC_INCHIKEY>
YGOZFZNWYQVBBT-ODLFYWEKSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
396.120903

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
396.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=C(C=C3)C(=O)OC)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)OC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=C(C=C3)C(=O)OC)/O2

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.120903

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  13  8
12  15  8
14  15  8
16  19  3
18  21  8
18  22  8
21  24  8
22  25  8
23  24  8
23  25  8
8  14  8
8  9  8
9  13  8

$$$$