5926982
  -OEChem-04252411182D

 42 44  0     0  0  0  0  0  0999 V2000
    8.0901    1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    3.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    0.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    1.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
5926982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASgmAMyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgcJzaGNRqgcWAl4BUMuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(E)-3-(2-hydroxy-4-methoxy-phenyl)-3-oxo-prop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxin-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(<I>E</I>)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-enyl]-4<I>H</I>-1,3-benzodioxine-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
8-[(E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(E)-3-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanylidene-prop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(E)-3-(2-hydroxy-4-methoxy-phenyl)-3-keto-prop-1-enyl]-4H-1,3-benzodioxin-6-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O7/c1-24-14-3-4-15(17(21)8-14)16(20)5-2-11-6-12(19(22)23)7-13-9-25-10-26-18(11)13/h2-8,21H,9-10H2,1H3,(H,22,23)/b5-2+

> <PUBCHEM_IUPAC_INCHIKEY>
NQOMGQFTSYCBDO-GORDUTHDSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
356.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
356.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=CC3=C2OCOC3)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=CC3=C2OCOC3)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
12  13  8
13  14  8
19  21  8
19  22  8
21  23  8
22  25  8
23  24  8
24  25  8
8  12  8
8  9  8
9  10  8

$$$$