53468060
  -OEChem-04292400162D

 41 43  0     0  0  0  0  0  0999 V2000
    6.0290   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    2.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2709   -0.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958    1.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    1.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288    1.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -0.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -1.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4471   -0.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6707   -0.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    0.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53468060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqhSgAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7uzuIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-chromene-8-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-1-benzopyran-8-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methyl-4-oxochromene-8-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methyl-4-oxochromene-8-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-methoxyphenyl)methyl]-6-methyl-5,7-bis(oxidanyl)-4-oxidanylidene-chromene-8-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-4-keto-6-methyl-3-p-anisyl-chromene-8-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O6/c1-10-16(21)14(8-20)19-15(17(10)22)18(23)12(9-25-19)7-11-3-5-13(24-2)6-4-11/h3-6,8-9,21-22H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDJKXNHPMVFURN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
340.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
340.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C=O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
1  17  8
1  9  8
12  13  8
13  15  8
14  15  8
16  19  8
16  20  8
19  22  8
20  23  8
22  24  8
23  24  8
7  11  8
7  12  8
7  9  8
8  11  8
8  17  8
9  14  8

$$$$
