16376440
  -OEChem-05082422142D

 33 35  0     0  0  0  0  0  0999 V2000
    6.0812    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    3.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -2.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748   -3.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7018   -2.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16376440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNR6CeWOl4BULuYeI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-benzofuranone

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

> <PUBCHEM_IUPAC_NAME>
(2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-6-hydroxy-2-vanillylidene-coumaran-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7-

> <PUBCHEM_IUPAC_INCHIKEY>
HPSPCMSCDNHZJM-CHHVJCJISA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
284.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  14  8
10  17  8
12  16  8
13  15  8
14  18  8
15  16  8
17  20  8
18  19  8
19  20  8
6  12  8
6  7  8
7  13  8

$$$$