11142766
  -OEChem-04292400072D

 40 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
   11.3441    0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503   -0.6719    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
    3.4030   -2.4050    0.0000 O   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
    6.9350    0.6158    0.0000 C   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
    8.6671    0.6225    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
    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
    6.9350   -0.4258    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
    3.4030   -0.4050    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
    8.6709   -0.3775    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
    9.5389   -0.8742    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
   11.9308    0.1351    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
    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
    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
    9.5412   -1.4942    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
   12.3933   -0.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    0.5516    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
    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
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  2  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11142766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBQAAAGgAACAAADASgmAMyDoAABgCIAqhSgAACCAAkIAAIiAEGiMgdJzaGNRqgcWIl4BUOuYeI7vzuIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-chromene-8-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-1-benzopyran-8-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxochromene-8-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxochromene-8-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-5,7-bis(oxidanyl)-4-oxidanylidene-chromene-8-carbaldehyde

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-7,21-22H,4,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MNAZQDBGIVJQLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
354.07395278

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14O7

> <PUBCHEM_MOLECULAR_WEIGHT>
354.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C=O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.07395278

> <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>
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  12  8
1  17  8
10  12  8
10  13  8
10  14  8
11  18  8
11  21  8
12  16  8
14  15  8
15  19  8
16  19  8
18  20  8
20  22  8
21  23  8
22  23  8
9  13  8
9  17  8

$$$$
