5281805
  -OEChem-10112120452D

 31 34  0     0  0  0  0  0  0999 V2000
   10.4786   -0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5231    0.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5231    1.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBQAAAGgAACAAADASgmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdJzaGNRqgcWIl4BUOuYeI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzodioxol-5-yl)-7-hydroxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzodioxol-5-yl)-7-hydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-5-yl)-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzodioxol-5-yl)-7-hydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
KNJNBKINYHZUGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
282.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
282.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  19  8
14  15  8
17  20  8
19  21  8
2  13  8
2  16  8
20  21  8
6  10  8
6  14  8
7  11  8
7  16  8
8  11  8
8  13  8
8  17  8
9  10  8
9  12  8

$$$$
