11003181
  -OEChem-04292400072D

 45 48  0     1  0  0  0  0  0999 V2000
    6.0290   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441    0.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503   -0.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7991    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389   -0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9308    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958    1.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    1.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288    1.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -0.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -1.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3933   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    0.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9631    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 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  2  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 14  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 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11003181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEiRQAAAGgAACAAADQSgmAMyDoAABgCIAqhSgAACCAAkIAAIiAEGiMgdJzaGNRqieWKl4BUOuQeI7vzuIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxo-chromane-8-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-8-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-6-methyl-7-oxidanyl-4-oxidanylidene-2,3-dihydrochromene-8-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-4-keto-5-methoxy-6-methyl-3-piperonyl-chroman-8-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O7/c1-10-17(22)13(7-21)20-16(19(10)24-2)18(23)12(8-25-20)5-11-3-4-14-15(6-11)27-9-26-14/h3-4,6-7,12,22H,5,8-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QPCIWGFEBZQOQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
370.10525291

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O7

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C=O)O

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.10525291

> <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>
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>
12  13  8
12  15  8
13  16  8
14  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  21  8
20  23  8
21  22  8
22  23  8
8  9  3

$$$$
