5281257
  -OEChem-05112414072D

 34 36  0     0  0  0  0  0  0999 V2000
    6.0812    0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    2.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -0.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    0.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -2.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -2.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNR6CeWOl4BULuYeK7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-7-methoxy-benzofuran-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-3-benzofuranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3-one

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-[[3,4-bis(oxidanyl)phenyl]methylidene]-7-methoxy-6-oxidanyl-1-benzofuran-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-7-methoxy-coumaran-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7-

> <PUBCHEM_IUPAC_INCHIKEY>
PFRGTMTYWMVLMU-QPEQYQDCSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
300.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  14  8
12  16  8
14  16  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
7  12  8
7  8  8
8  11  8

$$$$