101974136
  -OEChem-04232403372D

 47 49  0     1  0  0  0  0  0999 V2000
    6.7177   -0.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143    3.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    4.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.4040    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4964    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    4.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    1.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    0.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    1.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    2.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    4.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    5.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6287    4.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    5.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    4.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -4.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -3.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 43  1  0  0  0  0
  7 25  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101974136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGiMgNJzKGMRqCcCMlwBULuYeK6PyOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-3-[(3,4-dihydroxy-5-methoxy-phenyl)methylene]-4-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-4-[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-3-[[3-methoxy-4,5-bis(oxidanyl)phenyl]methylidene]-4-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-3-(3,4-dihydroxy-5-methoxy-benzylidene)-4-vanillyl-tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O7/c1-25-17-8-11(3-4-15(17)21)5-13-10-27-20(24)14(13)6-12-7-16(22)19(23)18(9-12)26-2/h3-4,6-9,13,21-23H,5,10H2,1-2H3/b14-6-

> <PUBCHEM_IUPAC_INCHIKEY>
MFURLJXZEHWRBD-NSIKDUERSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
372.12090297

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)O)C=C2C(COC2=O)CC3=CC(=C(C=C3)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)O)/C=C\2/C(COC2=O)CC3=CC(=C(C=C3)O)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.12090297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
12  16  8
15  18  8
16  19  8
17  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
8  9  3

$$$$
